++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:15:41 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: ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.ins Phases from ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.phi Native data from ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.hkl Listing output to ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.lst Phases output to ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.phs Poly-Ala trace output to ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 19228 Reflections read from file ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.phi 19228 Reflections read from file ./2hq7-2.0-parrot-hancs/2hq7-2.0-parrot-hancs.hkl 19228 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000074h^2 -0.000724k^2 +0.000087l^2 +0.000000kl -0.000001hl +0.000000hk 40 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 64 x 73 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.660 = 0.300, Contrast = 0.326, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.397, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.494, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.522, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.537, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1122 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 283 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 38 24.262 1.945 0.862 0.458 0.919 0.595 CB 1.251 B: 32 26.988 1.915 0.894 0.574 0.935 0.742 CA 1.330 C: 10 18.402 2.050 0.726 0.865 1.000 0.778 CA 1.270 D: 32 22.825 1.910 0.741 0.457 0.968 0.677 CB 1.332 32 residues pruned to eliminate duplicates E: 22 32.106 2.121 1.155 0.635 0.952 0.714 CA 1.418 F: 28 24.930 1.937 0.957 0.464 0.926 0.667 CB 1.418 28 residues pruned to eliminate duplicates G: 9 10.158 1.761 1.074 0.456 0.875 0.625 CB 1.176 H: 45 37.738 2.058 0.763 0.590 0.955 0.682 CB 1.507 I: 32 26.693 1.957 0.715 0.568 0.935 0.613 CB 1.429 33 residues pruned to eliminate duplicates J: 31 21.546 1.921 0.683 0.445 0.967 0.633 CB 1.332 31 residues pruned to eliminate duplicates K: 27 18.247 1.953 0.521 0.445 0.962 0.500 CB 1.325 9 residues pruned to eliminate duplicates L: 32 28.391 1.926 0.777 0.614 0.968 0.806 CA 1.382 31 residues pruned to eliminate duplicates M: 15 22.297 2.052 1.106 0.628 0.929 0.786 CB 1.317 15 residues pruned to eliminate duplicates N: 30 21.586 1.914 0.761 0.528 0.897 0.621 CB 1.290 O: 22 22.631 2.012 1.040 0.429 0.952 0.714 CB 1.360 22 residues pruned to eliminate duplicates P: 68 35.033 1.939 0.665 0.562 0.940 0.672 CB 1.327 48 residues pruned to eliminate duplicates Q: 8 10.466 1.845 1.177 0.733 0.857 0.857 CB 0.932 7 residues pruned to eliminate duplicates R: 10 22.992 2.094 1.066 0.897 1.000 0.778 CA 1.268 10 residues pruned to eliminate duplicates S: 29 31.604 2.015 0.952 0.625 1.000 0.679 CB 1.350 29 residues pruned to eliminate duplicates T: 29 23.719 1.941 0.882 0.481 0.964 0.679 CB 1.298 30 residues pruned to eliminate duplicates U: 10 13.486 2.064 0.247 0.856 1.000 0.667 CA 1.289 10 residues pruned to eliminate duplicates V: 37 23.286 1.876 0.649 0.537 0.944 0.694 CB 1.282 36 residues pruned to eliminate duplicates W: 26 17.964 1.877 0.756 0.504 0.880 0.440 CB 1.234 26 residues pruned to eliminate duplicates X: 28 25.448 1.985 0.854 0.549 0.963 0.704 CB 1.318 19 residues pruned to eliminate duplicates Y: 32 29.401 1.989 0.974 0.549 0.935 0.613 CB 1.370 32 residues pruned to eliminate duplicates Z: 10 20.857 2.049 1.016 0.875 1.000 0.778 CA 1.224 10 residues pruned to eliminate duplicates Z: 7 10.293 1.742 1.181 0.412 0.833 0.500 N 1.455 7 residues pruned to eliminate duplicates Z: 20 14.741 1.646 0.472 0.702 1.000 0.737 CB 1.162 19 residues pruned to eliminate duplicates Z: 18 19.294 1.941 0.635 0.548 0.941 0.765 CA 1.495 18 residues pruned to eliminate duplicates Z: 11 16.723 1.864 0.596 0.867 1.000 0.700 CA 1.301 11 residues pruned to eliminate duplicates Z: 7 4.806 1.584 0.410 0.552 0.833 0.667 CA 1.002 Z: 10 17.521 2.050 0.722 0.891 1.000 0.889 CA 1.190 10 residues pruned to eliminate duplicates Z: 10 12.516 1.976 0.408 0.825 1.000 0.778 CA 1.132 10 residues pruned to eliminate duplicates Z: 9 7.647 1.713 0.609 0.438 0.875 0.625 CB 1.195 Z: 9 16.783 2.004 0.672 0.901 0.875 0.375 CB 1.444 9 residues pruned to eliminate duplicates Z: 28 17.944 1.884 0.709 0.508 0.852 0.519 CB 1.249 28 residues pruned to eliminate duplicates Z: 13 19.674 2.091 0.899 0.644 0.917 0.833 CB 1.364 13 residues pruned to eliminate duplicates Z: 10 19.193 1.963 0.572 0.899 1.000 0.889 CA 1.481 10 residues pruned to eliminate duplicates Z: 26 22.398 2.050 0.862 0.543 0.880 0.640 CB 1.279 26 residues pruned to eliminate duplicates Z: 22 17.864 1.825 0.545 0.676 1.000 0.619 CB 1.176 23 residues pruned to eliminate duplicates Z: 41 29.421 2.031 0.675 0.598 0.900 0.725 CB 1.383 41 residues pruned to eliminate duplicates Z: 30 16.973 1.864 0.741 0.443 0.862 0.448 CB 1.194 30 residues pruned to eliminate duplicates Z: 23 27.337 2.024 1.051 0.478 0.955 0.636 CB 1.503 23 residues pruned to eliminate duplicates Z: 23 25.000 1.980 0.891 0.565 0.955 0.636 CA 1.400 23 residues pruned to eliminate duplicates Z: 29 19.589 1.924 0.807 0.463 0.893 0.536 CB 1.238 29 residues pruned to eliminate duplicates Z: 14 8.786 1.719 0.889 0.459 0.923 0.692 CB 0.847 13 residues pruned to eliminate duplicates Z: 10 11.513 1.978 0.315 0.854 0.889 0.444 CA 1.226 10 residues pruned to eliminate duplicates Z: 57 34.105 1.987 0.815 0.539 0.911 0.589 CB 1.335 57 residues pruned to eliminate duplicates Z: 64 39.600 2.000 0.706 0.543 0.984 0.556 CA 1.425 64 residues pruned to eliminate duplicates Z: 21 15.336 1.788 0.416 0.644 0.950 0.650 CB 1.246 21 residues pruned to eliminate duplicates Z: 25 20.949 2.018 0.812 0.570 0.917 0.792 CB 1.192 25 residues pruned to eliminate duplicates Z: 28 23.640 2.019 0.982 0.550 0.926 0.741 CB 1.170 28 residues pruned to eliminate duplicates Z: 10 9.816 1.747 0.260 0.899 0.889 0.778 CB 1.195 10 residues pruned to eliminate duplicates Z: 10 26.372 2.017 1.221 0.899 1.000 0.667 CA 1.402 10 residues pruned to eliminate duplicates Z: 11 13.625 1.758 0.600 0.872 1.000 0.600 CA 1.117 11 residues pruned to eliminate duplicates Z: 10 17.280 1.944 0.398 0.902 1.000 0.889 CA 1.511 10 residues pruned to eliminate duplicates Z: 11 22.068 1.921 0.691 0.917 1.000 0.700 CA 1.516 11 residues pruned to eliminate duplicates Z: 35 22.360 1.986 0.577 0.446 0.941 0.647 CB 1.375 35 residues pruned to eliminate duplicates Z: 9 17.089 2.067 0.543 0.913 1.000 0.875 CA 1.341 9 residues pruned to eliminate duplicates Z: 6 6.615 1.841 0.586 0.739 0.800 0.600 CB 1.022 Z: 10 14.595 1.970 0.488 0.854 1.000 0.889 CA 1.225 10 residues pruned to eliminate duplicates Z: 10 6.523 1.711 0.500 0.411 0.778 0.333 CB 1.196 10 residues pruned to eliminate duplicates Z: 16 21.267 2.069 0.804 0.596 0.933 0.733 CA 1.438 16 residues pruned to eliminate duplicates Z: 9 13.059 1.835 0.604 0.926 1.000 1.000 CA 1.101 9 residues pruned to eliminate duplicates Z: 21 14.918 1.792 0.721 0.524 0.850 0.600 CB 1.242 21 residues pruned to eliminate duplicates Z: 17 17.730 2.074 0.779 0.452 0.938 0.688 CB 1.346 17 residues pruned to eliminate duplicates Z: 33 21.191 1.786 0.722 0.484 0.938 0.656 CB 1.321 39 residues pruned to eliminate duplicates Z: 10 16.589 1.964 0.309 0.929 1.000 1.000 CA 1.506 10 residues pruned to eliminate duplicates Z: 8 4.833 1.716 1.077 0.763 0.857 0.571 CB 0.473 Z: 45 31.242 1.996 0.703 0.537 0.977 0.636 CB 1.367 45 residues pruned to eliminate duplicates Z: 10 12.490 1.809 0.599 0.905 1.000 0.778 CB 1.024 10 residues pruned to eliminate duplicates Z: 34 22.594 1.953 0.922 0.479 0.879 0.576 CB 1.218 34 residues pruned to eliminate duplicates Z: 10 18.055 2.032 0.861 0.864 1.000 0.889 CA 1.167 10 residues pruned to eliminate duplicates Z: 32 32.102 2.024 0.986 0.586 0.935 0.710 CB 1.412 32 residues pruned to eliminate duplicates Z: 6 4.707 1.587 -0.038 0.692 1.000 0.600 N 1.157 Z: 67 35.982 1.968 0.816 0.579 0.894 0.652 CB 1.285 64 residues pruned to eliminate duplicates Z: 13 12.289 1.822 0.755 0.427 0.917 0.667 CA 1.305 13 residues pruned to eliminate duplicates Z: 28 22.718 2.036 0.718 0.485 0.926 0.593 CB 1.370 28 residues pruned to eliminate duplicates Z: 11 21.074 1.880 0.778 0.904 1.000 0.400 CA 1.420 11 residues pruned to eliminate duplicates Z: 30 29.993 2.049 0.736 0.590 0.966 0.655 CA 1.488 30 residues pruned to eliminate duplicates Z: 60 33.371 1.924 0.872 0.554 0.881 0.661 CB 1.299 60 residues pruned to eliminate duplicates Z: 12 14.452 1.757 0.381 0.905 1.000 0.818 CA 1.278 12 residues pruned to eliminate duplicates Z: 12 12.485 1.835 0.743 0.496 0.909 0.727 CA 1.299 12 residues pruned to eliminate duplicates Z: 10 8.622 1.702 0.439 0.610 0.889 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 10 20.062 1.977 0.596 0.922 1.000 1.000 CA 1.491 10 residues pruned to eliminate duplicates Z: 26 23.282 2.086 0.874 0.505 0.880 0.640 CB 1.347 26 residues pruned to eliminate duplicates Z: 8 6.316 1.832 0.152 0.450 1.000 0.571 CB 1.190 Z: 8 10.469 2.140 -0.201 0.907 1.000 1.000 CA 1.645 8 residues pruned to eliminate duplicates Z: 11 12.383 1.707 0.381 0.922 1.000 0.900 CB 1.168 11 residues pruned to eliminate duplicates Z: 9 13.713 2.026 0.478 0.820 1.000 0.750 CA 1.227 9 residues pruned to eliminate duplicates Z: 24 32.313 2.064 0.975 0.639 1.000 0.870 CB 1.451 24 residues pruned to eliminate duplicates Z: 45 30.190 2.028 0.593 0.590 0.932 0.727 CB 1.388 45 residues pruned to eliminate duplicates Z: 47 34.665 2.019 0.787 0.570 0.957 0.652 CB 1.385 56 residues pruned to eliminate duplicates Z: 57 34.397 1.911 0.789 0.534 0.929 0.768 CA 1.400 55 residues pruned to eliminate duplicates Z: 9 12.708 1.811 0.609 0.890 1.000 0.875 CB 1.109 9 residues pruned to eliminate duplicates Z: 32 24.909 1.899 0.852 0.483 0.935 0.774 CB 1.383 32 residues pruned to eliminate duplicates Z: 20 17.110 1.996 0.805 0.493 0.789 0.737 CA 1.390 20 residues pruned to eliminate duplicates Z: 42 26.370 1.961 0.624 0.536 0.951 0.634 CB 1.313 42 residues pruned to eliminate duplicates Z: 32 21.783 2.007 0.712 0.445 0.968 0.613 CB 1.245 32 residues pruned to eliminate duplicates Z: 8 6.046 1.545 0.703 0.545 0.857 0.714 CB 0.970 Z: 7 4.161 1.511 -0.049 0.661 1.000 0.833 CB 1.018 Z: 7 3.266 1.540 0.185 0.545 0.667 0.500 CB 1.049 Z: 9 11.455 1.852 0.751 0.653 0.875 0.875 CB 1.237 Z: 9 10.648 1.774 0.572 0.919 1.000 1.000 CB 0.951 9 residues pruned to eliminate duplicates Z: 15 26.338 2.116 0.828 0.566 1.000 0.857 CA 1.707 15 residues pruned to eliminate duplicates Z: 12 11.375 1.660 0.299 0.852 1.000 0.727 CA 1.176 12 residues pruned to eliminate duplicates Z: 9 17.803 2.010 0.767 0.865 1.000 0.625 CA 1.298 9 residues pruned to eliminate duplicates Z: 26 29.873 2.022 0.833 0.593 0.960 0.680 CB 1.536 26 residues pruned to eliminate duplicates Z: 10 11.700 1.982 0.226 0.777 1.000 0.556 CA 1.257 10 residues pruned to eliminate duplicates Z: 19 6.404 1.557 0.236 0.396 0.833 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 12 21.077 2.090 0.844 0.579 1.000 0.818 CB 1.527 12 residues pruned to eliminate duplicates Z: 15 17.194 1.802 0.709 0.559 1.000 0.714 CB 1.409 15 residues pruned to eliminate duplicates Z: 6 2.612 1.473 0.233 0.350 1.000 0.400 CB 0.757 Z: 12 18.658 1.767 0.704 0.839 1.000 0.455 CA 1.395 12 residues pruned to eliminate duplicates Z: 16 16.898 1.784 0.856 0.601 0.933 0.867 CA 1.282 16 residues pruned to eliminate duplicates Z: 11 8.679 1.678 0.411 0.815 0.800 0.700 CB 1.102 11 residues pruned to eliminate duplicates Z: 24 13.064 1.835 0.514 0.484 0.913 0.652 CB 1.092 24 residues pruned to eliminate duplicates Z: 58 37.433 1.974 0.897 0.572 0.965 0.719 CB 1.280 58 residues pruned to eliminate duplicates Z: 46 29.513 1.957 0.641 0.578 0.956 0.667 CA 1.330 46 residues pruned to eliminate duplicates Z: 12 3.940 1.540 0.247 0.378 0.818 0.455 CB 0.860 Z: 8 5.893 1.460 0.916 0.510 0.714 0.429 CA 1.103 8 residues pruned to eliminate duplicates Z: 23 16.648 1.879 0.775 0.494 0.955 0.727 CB 1.121 23 residues pruned to eliminate duplicates Z: 26 19.239 2.045 0.758 0.418 0.880 0.560 CB 1.325 26 residues pruned to eliminate duplicates Z: 6 9.191 1.654 0.751 0.748 1.000 0.800 CB 1.138 6 residues pruned to eliminate duplicates Z: 37 16.090 1.843 0.576 0.371 0.889 0.472 CB 1.192 37 residues pruned to eliminate duplicates Z: 10 8.931 1.713 0.282 0.787 1.000 1.000 CB 1.053 Z: 15 14.988 1.814 0.737 0.540 0.929 0.786 CA 1.316 11 residues pruned to eliminate duplicates Z: 7 9.103 1.843 1.017 0.759 1.000 0.833 CB 0.794 8 residues pruned to eliminate duplicates Z: 18 10.928 1.620 0.188 0.602 1.000 0.765 CB 1.250 18 residues pruned to eliminate duplicates Z: 11 12.581 1.659 0.518 0.917 1.000 0.700 CB 1.114 12 residues pruned to eliminate duplicates Z: 10 15.874 1.867 0.493 0.911 1.000 0.778 CA 1.345 10 residues pruned to eliminate duplicates Z: 23 29.969 2.060 1.036 0.642 0.909 0.727 CB 1.468 23 residues pruned to eliminate duplicates Z: 11 15.122 1.792 0.446 0.853 1.000 0.700 CB 1.364 11 residues pruned to eliminate duplicates Z: 10 11.201 1.736 0.280 0.896 1.000 0.889 CB 1.204 10 residues pruned to eliminate duplicates Z: 37 24.154 1.930 0.617 0.521 0.889 0.583 CB 1.422 37 residues pruned to eliminate duplicates Z: 27 20.004 1.857 0.661 0.520 0.962 0.654 CB 1.297 27 residues pruned to eliminate duplicates Z: 7 5.040 1.763 0.033 0.824 1.000 1.000 CB 0.854 Z: 9 9.781 1.692 0.733 0.515 0.875 0.625 CA 1.329 9 residues pruned to eliminate duplicates Z: 58 37.329 1.982 0.874 0.555 0.947 0.649 CB 1.331 58 residues pruned to eliminate duplicates Z: 22 14.320 1.754 0.448 0.631 0.952 0.619 CB 1.143 22 residues pruned to eliminate duplicates Z: 12 5.597 1.656 0.230 0.530 0.818 0.727 CB 0.983 8 residues pruned to eliminate duplicates Z: 10 12.564 1.798 0.590 0.884 1.000 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 5.013 1.621 0.146 0.589 0.833 0.833 N 1.214 Z: 11 3.910 1.572 -0.035 0.512 1.000 0.800 CB 0.805 7 residues pruned to eliminate duplicates Z: 6 4.886 1.822 -0.104 0.763 1.000 0.800 CB 1.060 7 residues pruned to eliminate duplicates Z: 9 6.054 1.575 0.358 0.533 0.875 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 10 10.950 1.718 0.465 0.852 1.000 0.556 CB 1.073 10 residues pruned to eliminate duplicates Z: 9 12.582 1.799 0.390 0.879 1.000 0.875 CB 1.290 9 residues pruned to eliminate duplicates Z: 7 4.182 1.261 0.567 0.760 1.000 0.500 O 0.685 7 residues pruned to eliminate duplicates Z: 8 7.473 1.663 0.583 0.659 0.857 0.714 CA 1.080 Z: 8 12.192 2.015 0.291 0.857 1.000 1.000 CA 1.306 8 residues pruned to eliminate duplicates Z: 15 15.359 2.024 0.488 0.514 0.929 0.714 CB 1.448 15 residues pruned to eliminate duplicates Z: 46 35.759 2.038 0.743 0.589 0.956 0.733 CB 1.442 46 residues pruned to eliminate duplicates Z: 8 5.453 1.686 1.067 0.712 0.857 0.714 CB 0.569 Z: 10 11.629 1.936 0.754 0.478 1.000 0.889 CB 1.167 10 residues pruned to eliminate duplicates Z: 18 12.700 1.827 0.361 0.541 0.882 0.765 CA 1.349 18 residues pruned to eliminate duplicates Z: 17 9.950 1.698 0.846 0.433 0.812 0.562 CB 1.047 17 residues pruned to eliminate duplicates Z: 9 10.368 1.633 0.616 0.808 0.750 0.375 CA 1.416 9 residues pruned to eliminate duplicates Z: 17 15.842 1.976 0.482 0.508 0.938 0.625 CB 1.430 17 residues pruned to eliminate duplicates Z: 17 22.077 2.050 0.923 0.473 0.938 0.812 CB 1.536 17 residues pruned to eliminate duplicates Z: 10 16.088 1.964 0.569 0.875 1.000 0.667 CA 1.266 10 residues pruned to eliminate duplicates Z: 12 9.968 1.601 0.268 0.886 1.000 1.000 CB 1.068 12 residues pruned to eliminate duplicates Z: 11 15.045 1.840 0.856 0.879 0.900 0.900 CA 1.123 11 residues pruned to eliminate duplicates Z: 7 5.610 1.730 0.462 0.742 1.000 0.833 CB 0.729 Z: 8 2.831 1.526 0.411 0.214 0.857 0.429 CB 0.813 Z: 39 21.830 1.828 0.820 0.493 0.921 0.500 CB 1.164 39 residues pruned to eliminate duplicates Z: 11 24.055 2.075 1.022 0.670 1.000 0.800 CA 1.550 11 residues pruned to eliminate duplicates Z: 12 11.300 1.922 0.727 0.495 0.818 0.636 CA 1.261 12 residues pruned to eliminate duplicates Z: 17 19.375 2.088 0.553 0.572 0.938 0.625 CB 1.487 17 residues pruned to eliminate duplicates Z: 11 8.263 1.632 0.518 0.515 0.900 0.700 N 1.155 11 residues pruned to eliminate duplicates 6 1.301 1.293 0.485 0.325 0.400 0.400 CB 0.918 ? Z: 30 21.284 1.834 0.686 0.429 0.966 0.552 CB 1.425 29 residues pruned to eliminate duplicates Z: 9 14.506 2.068 0.345 0.893 1.000 0.875 CA 1.324 9 residues pruned to eliminate duplicates Z: 7 5.763 1.435 0.127 0.847 1.000 0.833 CB 1.080 5 residues pruned to eliminate duplicates Z: 8 5.629 1.380 0.215 0.830 1.000 1.000 CB 0.954 Z: 6 2.522 1.402 0.458 0.536 0.600 0.600 N 0.887 6 residues pruned to eliminate duplicates Z: 7 4.619 1.586 0.190 0.748 0.833 0.833 CB 0.961 5 residues pruned to eliminate duplicates Z: 62 34.610 1.964 0.764 0.531 0.934 0.639 CB 1.328 62 residues pruned to eliminate duplicates Z: 11 10.352 1.713 0.167 0.853 1.000 0.600 CB 1.210 11 residues pruned to eliminate duplicates Z: 10 9.889 1.700 0.300 0.878 1.000 0.889 CB 1.083 10 residues pruned to eliminate duplicates Z: 8 9.543 1.781 0.691 0.637 1.000 0.857 CB 1.054 8 residues pruned to eliminate duplicates Z: 6 6.528 1.536 0.587 0.817 1.000 1.000 CB 0.910 Z: 18 15.515 1.656 0.824 0.625 0.941 0.706 CB 1.177 18 residues pruned to eliminate duplicates Z: 14 7.406 1.574 0.331 0.543 0.846 0.615 CA 1.110 14 residues pruned to eliminate duplicates Z: 20 20.045 1.941 0.501 0.555 0.947 0.684 CB 1.580 20 residues pruned to eliminate duplicates Z: 11 10.940 1.681 0.191 0.879 1.000 0.600 CB 1.253 11 residues pruned to eliminate duplicates Z: 6 3.381 1.647 0.355 0.276 0.800 0.600 CA 1.091 6 residues pruned to eliminate duplicates Z: 51 32.260 1.989 0.813 0.546 0.900 0.680 CB 1.344 51 residues pruned to eliminate duplicates Z: 10 18.405 1.993 0.722 0.861 1.000 0.556 CA 1.314 10 residues pruned to eliminate duplicates Z: 8 10.916 1.920 0.468 0.847 1.000 0.857 CB 1.087 8 residues pruned to eliminate duplicates Z: 6 2.428 1.304 0.143 0.572 0.800 0.400 CB 0.850 Z: 46 20.393 1.880 0.498 0.450 0.867 0.578 CB 1.311 51 residues pruned to eliminate duplicates Z: 8 7.309 1.617 0.516 0.604 1.000 0.857 CB 1.021 14 residues pruned to eliminate duplicates Z: 44 33.722 1.984 0.917 0.575 0.953 0.698 CB 1.319 44 residues pruned to eliminate duplicates Z: 12 11.425 1.989 0.641 0.530 1.000 0.545 CB 1.025 12 residues pruned to eliminate duplicates Z: 31 24.406 1.894 0.737 0.531 0.900 0.633 CA 1.459 31 residues pruned to eliminate duplicates Z: 8 10.767 1.683 1.020 0.685 0.857 0.714 CB 1.178 16 residues pruned to eliminate duplicates Z: 44 37.572 2.036 0.838 0.602 0.953 0.767 CA 1.456 44 residues pruned to eliminate duplicates Z: 10 10.009 1.724 0.238 0.902 1.000 0.889 CB 1.115 10 residues pruned to eliminate duplicates Z: 18 20.162 2.072 0.773 0.578 0.882 0.765 CB 1.399 18 residues pruned to eliminate duplicates Z: 15 7.092 1.506 0.233 0.403 1.000 0.714 CA 1.130 15 residues pruned to eliminate duplicates Z: 27 21.161 1.843 0.635 0.588 0.923 0.500 CA 1.371 27 residues pruned to eliminate duplicates Z: 25 24.699 1.896 0.945 0.551 0.958 0.708 CA 1.357 25 residues pruned to eliminate duplicates Z: 8 6.079 1.189 0.431 0.869 1.000 0.857 CB 0.987 8 residues pruned to eliminate duplicates Z: 33 17.714 1.890 0.640 0.403 0.812 0.500 CB 1.377 33 residues pruned to eliminate duplicates Z: 10 5.063 1.480 0.270 0.482 0.889 0.556 CB 1.028 10 residues pruned to eliminate duplicates Z: 10 11.512 1.753 0.486 0.909 1.000 0.889 CA 1.045 10 residues pruned to eliminate duplicates Z: 22 16.637 1.879 0.800 0.523 0.857 0.762 CB 1.225 22 residues pruned to eliminate duplicates Z: 6 8.523 1.695 0.530 0.829 1.000 1.000 CB 1.106 6 residues pruned to eliminate duplicates Z: 20 10.554 1.860 0.595 0.340 0.842 0.526 CB 1.154 20 residues pruned to eliminate duplicates Z: 9 10.595 1.783 0.860 0.465 0.875 0.625 CB 1.337 9 residues pruned to eliminate duplicates Z: 6 3.012 1.648 -0.274 0.654 1.000 0.600 CB 0.975 Z: 36 23.940 1.925 0.571 0.588 0.943 0.629 CB 1.305 36 residues pruned to eliminate duplicates 6 1.556 1.357 0.198 0.294 0.600 0.400 N 0.898 ? Z: 9 4.191 1.643 0.073 0.671 1.000 1.000 CB 0.718 9 residues pruned to eliminate duplicates Z: 38 19.666 1.879 0.627 0.475 0.919 0.649 CB 1.180 38 residues pruned to eliminate duplicates 246 residues left after pruning, divided into chains as follows: A: 67 B: 120 C: 27 D: 9 E: 23 CC for partial structure against native data = 42.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.720 for dens.mod. cycle 2 = 0.300, Contrast = 0.539, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.556, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1123 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 44 36.466 2.129 0.830 0.556 0.930 0.651 CB 1.453 B: 47 32.457 2.041 0.727 0.545 0.913 0.674 CB 1.423 45 residues pruned to eliminate duplicates C: 28 27.738 2.078 0.916 0.563 0.926 0.481 CB 1.362 31 residues pruned to eliminate duplicates D: 9 12.979 2.109 0.489 0.882 0.750 0.625 CB 1.410 E: 13 15.599 2.086 0.401 0.644 0.917 0.667 CB 1.470 F: 11 16.077 2.033 0.344 0.849 1.000 0.700 CA 1.379 G: 54 31.392 1.999 0.720 0.471 0.925 0.585 CB 1.397 11 residues pruned to eliminate duplicates H: 10 24.197 2.116 0.900 0.887 1.000 0.778 CA 1.447 10 residues pruned to eliminate duplicates I: 56 40.712 2.128 0.853 0.535 0.945 0.636 CB 1.422 43 residues pruned to eliminate duplicates J: 9 16.329 2.144 0.375 0.898 1.000 0.500 CB 1.401 8 residues pruned to eliminate duplicates K: 8 17.647 2.219 0.426 0.892 1.000 0.571 CB 1.514 8 residues pruned to eliminate duplicates L: 26 24.711 2.024 0.772 0.485 0.960 0.680 CB 1.458 26 residues pruned to eliminate duplicates M: 11 17.203 1.920 0.689 0.876 0.900 0.700 CB 1.354 N: 69 36.425 1.987 0.606 0.548 0.971 0.647 CB 1.361 24 residues pruned to eliminate duplicates O: 21 31.109 2.274 0.721 0.637 0.950 0.800 CB 1.645 15 residues pruned to eliminate duplicates P: 10 16.116 2.107 0.611 0.858 0.889 0.667 CA 1.311 10 residues pruned to eliminate duplicates Q: 9 16.411 2.133 0.398 0.869 1.000 0.625 CA 1.422 9 residues pruned to eliminate duplicates R: 11 20.489 1.929 0.634 0.928 1.000 0.900 CB 1.439 11 residues pruned to eliminate duplicates S: 38 25.184 1.985 0.809 0.477 0.973 0.703 CB 1.213 38 residues pruned to eliminate duplicates T: 30 25.959 2.050 0.656 0.625 0.931 0.655 CA 1.357 30 residues pruned to eliminate duplicates U: 10 19.039 1.991 0.598 0.907 1.000 0.889 CA 1.418 10 residues pruned to eliminate duplicates V: 6 4.647 1.712 0.774 0.507 0.600 0.600 CA 1.133 W: 30 21.826 1.941 0.698 0.493 0.966 0.552 CB 1.282 X: 29 16.931 1.911 0.630 0.490 0.893 0.571 CB 1.162 29 residues pruned to eliminate duplicates Y: 10 20.190 2.014 0.838 0.846 1.000 0.556 CA 1.351 10 residues pruned to eliminate duplicates Z: 23 28.642 2.081 0.950 0.504 0.955 0.727 CB 1.570 23 residues pruned to eliminate duplicates Z: 20 18.542 1.916 0.448 0.635 0.947 0.789 CB 1.427 20 residues pruned to eliminate duplicates Z: 46 44.134 2.085 1.050 0.553 0.956 0.644 CB 1.529 24 residues pruned to eliminate duplicates Z: 10 15.411 1.946 0.331 0.906 1.000 1.000 CA 1.410 10 residues pruned to eliminate duplicates Z: 47 30.649 2.008 0.658 0.556 0.891 0.630 CA 1.443 47 residues pruned to eliminate duplicates Z: 27 23.532 2.136 0.545 0.499 0.962 0.577 CB 1.455 26 residues pruned to eliminate duplicates Z: 9 16.544 2.113 0.362 0.907 1.000 1.000 CA 1.444 9 residues pruned to eliminate duplicates Z: 23 18.711 1.969 0.775 0.497 0.864 0.591 CB 1.326 23 residues pruned to eliminate duplicates Z: 14 14.108 1.860 0.599 0.498 1.000 0.769 CA 1.318 14 residues pruned to eliminate duplicates Z: 35 31.050 2.049 0.776 0.570 0.941 0.706 CB 1.454 35 residues pruned to eliminate duplicates Z: 28 17.884 1.866 0.573 0.452 0.889 0.593 CB 1.386 28 residues pruned to eliminate duplicates Z: 27 22.124 2.075 0.632 0.475 0.962 0.692 CB 1.366 27 residues pruned to eliminate duplicates Z: 11 15.705 1.919 0.556 0.859 1.000 0.900 CA 1.225 11 residues pruned to eliminate duplicates Z: 31 36.407 2.091 0.884 0.640 0.967 0.667 CB 1.531 31 residues pruned to eliminate duplicates Z: 10 24.700 2.073 0.935 0.904 1.000 0.444 CA 1.462 10 residues pruned to eliminate duplicates Z: 61 34.447 1.990 0.713 0.496 0.917 0.683 CB 1.429 61 residues pruned to eliminate duplicates Z: 6 5.966 1.772 -0.106 0.749 1.000 1.000 CB 1.348 Z: 48 39.268 2.082 0.789 0.568 0.957 0.745 CB 1.503 48 residues pruned to eliminate duplicates Z: 46 30.816 2.036 0.736 0.550 0.889 0.600 CB 1.393 46 residues pruned to eliminate duplicates Z: 23 27.762 2.074 0.950 0.494 0.955 0.545 CB 1.542 23 residues pruned to eliminate duplicates Z: 45 34.368 2.056 0.733 0.552 0.932 0.705 CA 1.483 45 residues pruned to eliminate duplicates Z: 8 9.946 1.847 0.545 0.547 0.857 0.714 CA 1.468 6 residues pruned to eliminate duplicates Z: 10 8.856 1.998 0.402 0.574 0.778 0.444 CB 1.262 10 residues pruned to eliminate duplicates Z: 27 23.289 2.112 0.773 0.502 0.846 0.731 CB 1.439 27 residues pruned to eliminate duplicates Z: 11 14.091 1.630 0.456 0.883 1.000 0.600 N 1.358 11 residues pruned to eliminate duplicates Z: 9 13.513 2.132 0.078 0.896 1.000 0.875 CB 1.490 9 residues pruned to eliminate duplicates Z: 9 15.058 1.957 0.693 0.905 0.875 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 32 31.508 2.041 0.767 0.621 0.903 0.806 CA 1.549 32 residues pruned to eliminate duplicates Z: 8 8.512 1.763 0.813 0.394 1.000 0.429 CB 1.126 Z: 23 24.652 2.176 0.637 0.612 0.955 0.727 CB 1.391 24 residues pruned to eliminate duplicates Z: 10 15.098 1.955 0.635 0.915 1.000 0.889 CA 1.113 10 residues pruned to eliminate duplicates Z: 18 19.010 1.998 0.574 0.491 0.941 0.647 CB 1.573 18 residues pruned to eliminate duplicates Z: 42 22.158 2.003 0.577 0.420 0.951 0.561 CB 1.252 42 residues pruned to eliminate duplicates Z: 19 14.280 1.878 0.539 0.508 0.778 0.556 CA 1.486 19 residues pruned to eliminate duplicates Z: 10 21.838 1.982 0.775 0.903 1.000 0.889 CA 1.476 10 residues pruned to eliminate duplicates Z: 11 14.779 1.875 0.767 0.886 0.900 0.800 CA 1.131 11 residues pruned to eliminate duplicates Z: 38 25.529 1.999 0.705 0.479 0.946 0.649 CB 1.329 32 residues pruned to eliminate duplicates Z: 47 35.843 2.053 0.760 0.581 0.935 0.696 CB 1.448 47 residues pruned to eliminate duplicates Z: 10 12.504 1.933 0.529 0.884 0.889 0.667 CA 1.146 10 residues pruned to eliminate duplicates Z: 8 9.502 1.821 0.738 0.572 1.000 0.857 CB 1.058 8 residues pruned to eliminate duplicates Z: 8 13.239 2.028 0.373 0.883 1.000 0.857 CA 1.300 8 residues pruned to eliminate duplicates Z: 20 19.830 1.858 0.431 0.695 1.000 0.842 CA 1.432 20 residues pruned to eliminate duplicates Z: 17 11.245 1.780 0.596 0.429 0.750 0.500 CA 1.421 8 residues pruned to eliminate duplicates Z: 16 20.943 2.137 0.680 0.593 0.933 0.667 CB 1.476 16 residues pruned to eliminate duplicates Z: 57 40.236 2.067 0.834 0.562 0.929 0.679 CB 1.438 57 residues pruned to eliminate duplicates Z: 8 4.366 1.627 0.329 0.539 0.714 0.571 CB 1.028 8 residues pruned to eliminate duplicates Z: 23 19.319 1.956 0.713 0.503 0.909 0.500 CB 1.347 23 residues pruned to eliminate duplicates Z: 10 15.805 1.968 0.667 0.905 1.000 0.889 CA 1.143 10 residues pruned to eliminate duplicates Z: 44 34.397 2.089 0.796 0.564 0.907 0.721 CB 1.449 44 residues pruned to eliminate duplicates Z: 11 12.349 1.779 0.729 0.846 1.000 0.900 CB 0.943 11 residues pruned to eliminate duplicates Z: 23 28.366 2.130 0.925 0.608 0.909 0.682 CA 1.465 23 residues pruned to eliminate duplicates Z: 8 10.715 1.978 1.199 0.371 0.857 0.429 CB 1.247 8 residues pruned to eliminate duplicates Z: 10 7.416 1.760 0.421 0.378 0.778 0.667 N 1.448 Z: 24 26.591 2.057 0.910 0.543 0.957 0.696 CA 1.415 24 residues pruned to eliminate duplicates Z: 7 3.707 1.586 0.337 0.530 1.000 0.833 CB 0.693 Z: 11 15.863 1.813 0.680 0.905 1.000 0.900 CA 1.172 11 residues pruned to eliminate duplicates Z: 11 14.286 1.774 0.411 0.887 1.000 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 9 5.903 1.744 0.088 0.536 0.875 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 9 16.937 2.157 0.330 0.902 1.000 0.875 CB 1.489 9 residues pruned to eliminate duplicates Z: 9 9.226 1.819 0.348 0.638 1.000 0.625 CB 1.169 Z: 6 7.399 2.063 0.823 0.850 1.000 1.000 CB 0.652 Z: 10 16.800 2.038 0.449 0.912 1.000 1.000 CA 1.343 10 residues pruned to eliminate duplicates Z: 6 6.373 1.382 0.542 0.773 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 26 27.156 2.059 0.772 0.623 0.880 0.560 CA 1.506 26 residues pruned to eliminate duplicates Z: 12 10.292 1.750 0.017 0.868 1.000 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 14 7.651 1.674 0.144 0.559 0.923 0.538 CB 1.133 8 residues pruned to eliminate duplicates Z: 11 12.535 1.826 0.093 0.881 1.000 0.700 CB 1.439 11 residues pruned to eliminate duplicates Z: 8 7.793 1.722 0.830 0.593 0.714 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 10 11.181 2.106 0.504 0.581 0.889 0.667 CB 1.224 10 residues pruned to eliminate duplicates Z: 6 8.488 1.839 0.458 0.849 1.000 0.800 CB 1.049 Z: 9 10.724 1.887 0.284 0.894 1.000 0.875 CB 1.123 9 residues pruned to eliminate duplicates Z: 9 16.825 2.164 0.656 0.635 0.875 0.750 CA 1.672 9 residues pruned to eliminate duplicates Z: 20 13.479 1.902 0.134 0.644 0.947 0.684 CB 1.323 20 residues pruned to eliminate duplicates Z: 6 4.895 1.665 0.537 0.714 0.800 0.800 N 0.881 Z: 30 29.751 2.024 0.854 0.555 0.931 0.690 CB 1.499 30 residues pruned to eliminate duplicates Z: 7 3.279 1.594 -0.059 0.337 0.833 0.667 CA 1.279 7 residues pruned to eliminate duplicates Z: 11 14.606 1.819 0.486 0.913 1.000 1.000 CB 1.209 11 residues pruned to eliminate duplicates Z: 57 39.948 2.065 0.770 0.557 0.946 0.714 CB 1.460 57 residues pruned to eliminate duplicates Z: 11 10.457 1.780 0.103 0.849 0.900 0.700 CB 1.387 11 residues pruned to eliminate duplicates Z: 23 31.334 2.100 1.017 0.522 0.955 0.682 CB 1.616 23 residues pruned to eliminate duplicates Z: 13 6.341 1.771 0.333 0.376 0.917 0.583 CB 0.966 Z: 45 36.498 2.092 0.786 0.544 0.955 0.682 CB 1.478 45 residues pruned to eliminate duplicates Z: 8 12.659 1.854 0.623 0.657 1.000 0.857 CB 1.373 9 residues pruned to eliminate duplicates Z: 11 11.494 1.748 0.107 0.826 1.000 0.700 O 1.417 11 residues pruned to eliminate duplicates Z: 16 20.445 1.915 1.033 0.595 0.933 0.733 CB 1.327 16 residues pruned to eliminate duplicates Z: 11 5.827 1.741 0.059 0.639 0.900 0.800 CB 0.975 11 residues pruned to eliminate duplicates Z: 45 39.807 2.127 0.788 0.561 0.977 0.659 CB 1.522 45 residues pruned to eliminate duplicates Z: 9 11.599 1.837 0.322 0.755 1.000 0.875 CB 1.346 13 residues pruned to eliminate duplicates Z: 6 7.476 1.781 0.204 0.667 1.000 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 30 33.829 2.089 0.698 0.654 1.000 0.793 CB 1.534 30 residues pruned to eliminate duplicates Z: 10 14.050 2.008 0.449 0.859 1.000 0.556 CA 1.185 10 residues pruned to eliminate duplicates Z: 38 20.561 1.930 0.562 0.485 0.865 0.622 CB 1.316 37 residues pruned to eliminate duplicates Z: 9 23.180 2.080 0.830 0.893 1.000 0.500 CB 1.545 9 residues pruned to eliminate duplicates Z: 23 17.295 1.928 0.401 0.559 0.864 0.818 CA 1.492 27 residues pruned to eliminate duplicates Z: 16 11.088 1.759 0.280 0.490 1.000 0.667 CB 1.284 22 residues pruned to eliminate duplicates Z: 29 23.347 2.116 0.620 0.473 0.964 0.643 CB 1.371 29 residues pruned to eliminate duplicates Z: 10 9.854 1.849 0.079 0.874 1.000 0.778 CB 1.198 10 residues pruned to eliminate duplicates Z: 7 4.432 1.725 0.036 0.513 0.833 0.500 N 1.200 7 residues pruned to eliminate duplicates Z: 15 25.012 2.143 0.925 0.613 1.000 0.714 CA 1.456 15 residues pruned to eliminate duplicates Z: 17 8.613 1.710 0.550 0.371 0.750 0.500 CA 1.244 17 residues pruned to eliminate duplicates Z: 7 5.498 1.183 0.685 0.824 1.000 0.667 CB 0.851 6 residues pruned to eliminate duplicates Z: 9 21.937 2.046 0.946 0.895 0.875 0.375 CA 1.596 9 residues pruned to eliminate duplicates Z: 33 32.704 1.975 0.843 0.629 0.938 0.750 CB 1.501 33 residues pruned to eliminate duplicates Z: 9 14.585 2.061 0.574 0.601 1.000 1.000 CA 1.444 9 residues pruned to eliminate duplicates Z: 8 10.608 1.870 0.618 0.707 0.857 0.714 CB 1.281 8 residues pruned to eliminate duplicates Z: 31 34.221 2.083 0.815 0.620 1.000 0.767 CB 1.476 31 residues pruned to eliminate duplicates Z: 56 36.150 2.100 0.721 0.533 0.927 0.636 CB 1.408 56 residues pruned to eliminate duplicates Z: 11 18.697 1.922 0.628 0.895 1.000 0.900 CA 1.355 11 residues pruned to eliminate duplicates Z: 26 22.179 2.088 0.603 0.467 0.960 0.640 CB 1.428 26 residues pruned to eliminate duplicates Z: 39 19.553 1.940 0.556 0.484 0.816 0.526 CB 1.309 39 residues pruned to eliminate duplicates Z: 7 5.484 1.582 0.387 0.772 1.000 1.000 CB 0.802 Z: 9 2.603 1.550 0.481 0.179 0.750 0.375 CB 0.787 9 residues pruned to eliminate duplicates Z: 67 35.313 2.016 0.571 0.579 0.924 0.712 CB 1.377 67 residues pruned to eliminate duplicates Z: 44 39.964 2.131 0.874 0.534 0.930 0.674 CB 1.586 44 residues pruned to eliminate duplicates Z: 9 10.239 2.121 -0.137 0.920 1.000 1.000 CA 1.393 9 residues pruned to eliminate duplicates Z: 6 7.976 1.834 1.115 0.826 1.000 0.600 CB 0.694 Z: 10 13.647 2.072 0.399 0.871 0.889 0.556 CA 1.288 10 residues pruned to eliminate duplicates Z: 6 5.282 1.863 0.050 0.785 0.800 0.600 CB 1.174 Z: 23 18.095 2.044 0.672 0.521 0.818 0.545 CB 1.352 23 residues pruned to eliminate duplicates Z: 10 11.475 1.933 0.067 0.842 1.000 0.889 CB 1.383 9 residues pruned to eliminate duplicates Z: 6 5.296 1.615 0.152 0.676 1.000 0.800 CB 1.083 Z: 14 15.634 2.134 0.492 0.548 0.846 0.615 CB 1.535 14 residues pruned to eliminate duplicates Z: 8 10.628 1.875 0.535 0.598 1.000 0.714 CB 1.271 8 residues pruned to eliminate duplicates Z: 22 18.015 1.900 0.671 0.561 0.857 0.714 CA 1.362 22 residues pruned to eliminate duplicates Z: 26 19.484 2.039 0.690 0.467 0.880 0.720 CB 1.330 26 residues pruned to eliminate duplicates Z: 15 19.610 2.095 0.753 0.517 0.929 0.786 CA 1.510 15 residues pruned to eliminate duplicates Z: 14 9.704 1.906 0.240 0.427 0.846 0.385 CA 1.451 14 residues pruned to eliminate duplicates Z: 39 21.811 1.902 0.565 0.529 0.947 0.632 CB 1.220 40 residues pruned to eliminate duplicates Z: 10 15.055 1.988 0.566 0.899 1.000 0.889 CA 1.153 10 residues pruned to eliminate duplicates Z: 7 8.099 1.812 0.192 0.552 1.000 0.833 CA 1.455 7 residues pruned to eliminate duplicates Z: 40 23.186 1.883 0.680 0.522 0.923 0.615 CB 1.244 39 residues pruned to eliminate duplicates Z: 10 18.091 1.954 0.780 0.902 1.000 1.000 CA 1.237 10 residues pruned to eliminate duplicates Z: 11 20.242 1.923 0.706 0.925 1.000 0.800 CA 1.369 11 residues pruned to eliminate duplicates Z: 46 38.933 2.094 0.708 0.585 0.978 0.733 CB 1.530 47 residues pruned to eliminate duplicates Z: 24 13.365 1.894 0.498 0.469 0.913 0.652 CB 1.111 24 residues pruned to eliminate duplicates Z: 21 21.538 1.914 1.022 0.564 0.900 0.700 CB 1.299 21 residues pruned to eliminate duplicates Z: 12 12.809 1.760 0.384 0.886 0.909 0.818 CA 1.258 12 residues pruned to eliminate duplicates Z: 21 13.649 1.820 0.278 0.671 0.900 0.650 CB 1.245 21 residues pruned to eliminate duplicates Z: 6 8.459 1.855 0.422 0.836 1.000 1.000 CB 1.073 Z: 6 3.403 1.334 0.427 0.625 0.800 0.600 N 0.888 6 residues pruned to eliminate duplicates Z: 11 17.760 2.009 0.494 0.902 1.000 0.900 CA 1.334 11 residues pruned to eliminate duplicates Z: 9 10.529 2.030 0.157 0.810 1.000 0.750 CA 1.210 9 residues pruned to eliminate duplicates Z: 12 12.600 2.047 0.476 0.525 0.818 0.636 CA 1.499 12 residues pruned to eliminate duplicates Z: 10 10.845 1.831 0.365 0.873 1.000 0.778 CA 1.053 10 residues pruned to eliminate duplicates Z: 8 10.395 1.818 0.300 0.708 1.000 1.000 N 1.376 Z: 8 6.006 1.717 0.553 0.447 0.857 0.571 CB 1.049 17 residues pruned to eliminate duplicates Z: 27 22.645 2.107 0.715 0.506 0.885 0.769 CB 1.382 27 residues pruned to eliminate duplicates Z: 10 10.097 1.838 0.056 0.803 1.000 0.889 CB 1.331 10 residues pruned to eliminate duplicates Z: 29 19.628 1.913 0.765 0.457 0.929 0.571 CB 1.236 29 residues pruned to eliminate duplicates Z: 32 20.915 1.981 0.629 0.547 0.871 0.613 CB 1.277 32 residues pruned to eliminate duplicates Z: 27 23.638 1.961 0.877 0.511 0.846 0.692 CB 1.472 27 residues pruned to eliminate duplicates Z: 12 9.603 1.920 0.397 0.462 1.000 0.818 CB 1.122 12 residues pruned to eliminate duplicates Z: 11 15.992 1.897 0.519 0.855 1.000 0.800 CA 1.295 11 residues pruned to eliminate duplicates Z: 33 20.699 1.904 0.738 0.428 0.875 0.625 CB 1.361 33 residues pruned to eliminate duplicates Z: 8 3.448 1.416 0.356 0.465 0.714 0.571 CB 0.985 Z: 24 21.671 2.074 0.646 0.430 0.913 0.522 CB 1.559 24 residues pruned to eliminate duplicates Z: 15 17.362 1.774 0.794 0.511 1.000 0.786 CA 1.442 15 residues pruned to eliminate duplicates Z: 22 20.422 2.005 0.455 0.629 0.905 0.810 CB 1.495 23 residues pruned to eliminate duplicates Z: 9 6.598 1.818 0.248 0.501 0.750 0.750 CB 1.370 4 residues pruned to eliminate duplicates Z: 10 16.203 2.028 0.583 0.917 1.000 1.000 CA 1.187 10 residues pruned to eliminate duplicates Z: 39 25.955 2.103 0.639 0.446 0.921 0.605 CB 1.402 39 residues pruned to eliminate duplicates Z: 19 24.521 2.040 1.070 0.640 0.833 0.611 CB 1.441 19 residues pruned to eliminate duplicates Z: 20 17.546 1.978 0.613 0.495 0.947 0.632 CB 1.339 20 residues pruned to eliminate duplicates Z: 7 6.477 1.369 0.445 0.843 1.000 0.833 CB 0.996 6 residues pruned to eliminate duplicates Z: 21 8.098 1.595 0.402 0.390 0.900 0.600 CB 1.011 21 residues pruned to eliminate duplicates Z: 6 3.268 1.526 -0.019 0.464 1.000 0.600 N 1.013 4 residues pruned to eliminate duplicates Z: 64 30.632 1.899 0.602 0.557 0.921 0.698 CB 1.304 64 residues pruned to eliminate duplicates Z: 24 15.143 1.807 0.377 0.552 0.913 0.783 CB 1.322 24 residues pruned to eliminate duplicates Z: 11 9.407 1.817 -0.016 0.859 1.000 0.900 CB 1.224 11 residues pruned to eliminate duplicates Z: 13 11.760 2.026 0.427 0.475 1.000 0.667 CB 1.204 13 residues pruned to eliminate duplicates Z: 21 13.713 1.771 0.209 0.603 1.000 0.700 CB 1.298 21 residues pruned to eliminate duplicates Z: 62 27.915 1.916 0.543 0.519 0.902 0.623 CB 1.316 62 residues pruned to eliminate duplicates Z: 18 17.571 1.916 0.376 0.686 1.000 0.882 CB 1.363 18 residues pruned to eliminate duplicates Z: 10 12.090 2.044 0.449 0.569 1.000 0.556 CA 1.273 10 residues pruned to eliminate duplicates Z: 29 21.544 2.073 0.644 0.485 0.929 0.643 CB 1.306 29 residues pruned to eliminate duplicates Z: 8 5.227 1.633 -0.162 0.662 1.000 0.714 CB 1.243 Z: 26 19.991 1.913 0.657 0.539 0.920 0.720 CB 1.320 26 residues pruned to eliminate duplicates Z: 47 32.100 2.021 0.664 0.536 0.913 0.609 CA 1.489 47 residues pruned to eliminate duplicates Z: 6 5.285 1.761 0.035 0.496 1.000 0.800 CB 1.301 6 residues pruned to eliminate duplicates Z: 15 7.672 1.504 0.394 0.574 1.000 0.714 CB 0.911 6 residues pruned to eliminate duplicates Z: 6 4.527 1.813 -0.346 0.852 1.000 0.800 CB 1.263 6 residues pruned to eliminate duplicates Z: 16 19.896 1.992 0.769 0.592 1.000 0.733 CB 1.335 16 residues pruned to eliminate duplicates Z: 24 19.195 2.119 0.459 0.497 0.957 0.739 CB 1.358 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 17.242 1.878 0.520 0.670 1.000 0.550 CB 1.155 21 residues pruned to eliminate duplicates Z: 11 13.524 1.874 0.330 0.794 1.000 0.400 CB 1.326 11 residues pruned to eliminate duplicates Z: 20 12.025 1.852 0.366 0.495 0.895 0.526 CB 1.225 20 residues pruned to eliminate duplicates Z: 13 12.051 1.749 0.232 0.760 1.000 0.750 CB 1.281 13 residues pruned to eliminate duplicates Z: 10 15.322 1.836 0.377 0.859 1.000 0.778 CB 1.487 10 residues pruned to eliminate duplicates Z: 13 11.877 1.770 0.299 0.725 1.000 0.417 CB 1.216 13 residues pruned to eliminate duplicates Z: 21 16.659 1.896 0.484 0.653 1.000 0.750 CB 1.149 21 residues pruned to eliminate duplicates Z: 36 25.258 2.000 0.542 0.598 0.943 0.686 CB 1.337 37 residues pruned to eliminate duplicates Z: 13 13.409 1.770 0.346 0.745 1.000 0.667 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 8.980 1.813 0.271 0.690 0.818 0.545 CB 1.207 12 residues pruned to eliminate duplicates Z: 20 14.948 1.886 0.178 0.588 0.947 0.632 CA 1.497 20 residues pruned to eliminate duplicates Z: 21 13.541 1.875 0.220 0.603 0.950 0.700 CB 1.264 21 residues pruned to eliminate duplicates Z: 20 12.079 1.907 0.195 0.613 0.842 0.579 CB 1.298 20 residues pruned to eliminate duplicates Z: 20 15.953 1.920 0.307 0.622 0.947 0.474 CB 1.372 20 residues pruned to eliminate duplicates Z: 20 16.470 1.922 0.400 0.649 1.000 0.684 CB 1.222 20 residues pruned to eliminate duplicates Z: 21 15.788 1.868 0.275 0.634 1.000 0.750 CB 1.307 21 residues pruned to eliminate duplicates Z: 10 15.328 2.023 1.017 0.589 0.889 0.778 CB 1.294 10 residues pruned to eliminate duplicates Z: 23 18.603 1.886 0.362 0.626 1.000 0.727 CB 1.370 23 residues pruned to eliminate duplicates Z: 67 45.134 2.064 0.736 0.589 0.970 0.697 CB 1.468 67 residues pruned to eliminate duplicates Z: 6 3.679 1.765 0.578 0.186 0.800 0.200 CA 1.075 6 residues pruned to eliminate duplicates Z: 41 32.369 2.073 0.718 0.548 0.925 0.650 CB 1.483 41 residues pruned to eliminate duplicates Z: 44 33.253 2.040 0.721 0.538 0.953 0.605 CA 1.459 44 residues pruned to eliminate duplicates Z: 12 17.734 2.060 0.743 0.687 0.909 0.909 CA 1.380 12 residues pruned to eliminate duplicates Z: 67 42.429 2.064 0.636 0.589 0.970 0.697 CB 1.463 67 residues pruned to eliminate duplicates Z: 36 26.106 2.003 0.578 0.576 0.914 0.743 CB 1.419 36 residues pruned to eliminate duplicates Z: 14 21.966 2.135 0.771 0.622 1.000 0.769 CA 1.435 14 residues pruned to eliminate duplicates Z: 37 27.726 2.015 0.630 0.576 0.944 0.694 CB 1.385 37 residues pruned to eliminate duplicates Z: 15 20.066 2.105 0.828 0.558 0.929 0.643 CA 1.418 15 residues pruned to eliminate duplicates Z: 15 18.432 2.148 0.540 0.565 0.929 0.643 CA 1.506 15 residues pruned to eliminate duplicates Z: 47 39.193 2.099 0.771 0.593 0.935 0.696 CA 1.521 47 residues pruned to eliminate duplicates Z: 68 41.637 2.026 0.658 0.570 0.970 0.701 CB 1.458 67 residues pruned to eliminate duplicates Z: 6 3.637 1.629 0.497 0.253 1.000 0.400 CA 0.886 6 residues pruned to eliminate duplicates Z: 27 30.738 2.070 0.862 0.591 0.962 0.769 CB 1.491 27 residues pruned to eliminate duplicates Z: 32 34.209 2.044 0.847 0.601 0.968 0.677 CA 1.528 32 residues pruned to eliminate duplicates Z: 33 32.532 2.070 0.848 0.586 0.938 0.750 CB 1.477 33 residues pruned to eliminate duplicates Z: 44 40.715 2.113 0.871 0.578 0.953 0.767 CA 1.528 44 residues pruned to eliminate duplicates Z: 23 29.059 2.036 0.932 0.639 0.955 0.773 CA 1.448 23 residues pruned to eliminate duplicates Z: 30 39.897 2.144 0.880 0.641 1.000 0.931 CB 1.611 31 residues pruned to eliminate duplicates Z: 13 16.645 1.834 0.710 0.656 1.000 0.333 CA 1.326 13 residues pruned to eliminate duplicates Z: 45 39.591 2.113 0.847 0.584 0.932 0.636 CA 1.514 45 residues pruned to eliminate duplicates Z: 32 35.265 2.077 0.854 0.607 1.000 0.742 CA 1.486 32 residues pruned to eliminate duplicates Z: 46 33.106 2.023 0.733 0.524 0.956 0.600 CA 1.438 46 residues pruned to eliminate duplicates Z: 32 36.600 2.051 0.855 0.635 1.000 0.710 CA 1.522 30 residues pruned to eliminate duplicates Z: 11 23.627 1.928 0.966 0.871 1.000 0.400 CA 1.437 11 residues pruned to eliminate duplicates Z: 33 30.957 2.068 0.818 0.590 0.938 0.719 CB 1.425 33 residues pruned to eliminate duplicates Z: 32 33.053 2.072 0.879 0.638 0.935 0.677 CB 1.432 32 residues pruned to eliminate duplicates Z: 47 36.509 2.091 0.740 0.570 0.935 0.717 CB 1.480 47 residues pruned to eliminate duplicates Z: 47 37.991 2.086 0.780 0.582 0.935 0.696 CB 1.492 47 residues pruned to eliminate duplicates Z: 31 34.330 2.076 0.808 0.594 1.000 0.867 CB 1.527 31 residues pruned to eliminate duplicates Z: 68 43.985 2.041 0.699 0.616 0.955 0.687 CB 1.454 68 residues pruned to eliminate duplicates Z: 38 28.671 1.922 0.778 0.550 0.946 0.730 CB 1.389 38 residues pruned to eliminate duplicates Z: 13 15.812 1.977 0.762 0.439 0.917 0.583 CA 1.523 13 residues pruned to eliminate duplicates Z: 37 29.846 2.028 0.753 0.565 0.917 0.528 CB 1.433 37 residues pruned to eliminate duplicates Z: 48 36.326 2.059 0.757 0.556 0.957 0.702 CB 1.450 48 residues pruned to eliminate duplicates Z: 22 11.560 1.710 0.486 0.400 0.857 0.571 CB 1.287 22 residues pruned to eliminate duplicates Z: 59 34.154 2.066 0.716 0.539 0.914 0.552 CB 1.332 59 residues pruned to eliminate duplicates Z: 32 32.160 2.055 0.746 0.602 0.968 0.613 CB 1.510 32 residues pruned to eliminate duplicates Z: 32 24.461 1.989 0.852 0.452 0.903 0.581 CB 1.386 32 residues pruned to eliminate duplicates Z: 12 12.859 1.919 0.769 0.491 1.000 0.818 CB 1.153 10 residues pruned to eliminate duplicates 6 1.568 1.734 0.249 0.267 0.800 0.600 CB 0.527 ? Z: 6 3.126 1.622 0.717 0.344 0.800 0.600 CA 0.743 6 residues pruned to eliminate duplicates Z: 24 23.983 2.139 0.606 0.573 0.957 0.696 CB 1.418 25 residues pruned to eliminate duplicates Z: 7 4.778 1.481 0.670 0.354 0.833 0.667 CA 1.109 7 residues pruned to eliminate duplicates Z: 12 13.055 2.072 0.686 0.473 1.000 0.636 CB 1.158 12 residues pruned to eliminate duplicates Z: 14 10.380 1.977 0.682 0.405 0.923 0.615 CB 1.037 14 residues pruned to eliminate duplicates Z: 34 22.958 2.082 0.708 0.404 0.970 0.606 CB 1.282 34 residues pruned to eliminate duplicates Z: 57 32.684 2.061 0.699 0.513 0.875 0.607 CB 1.406 57 residues pruned to eliminate duplicates Z: 57 35.254 2.116 0.671 0.528 0.929 0.625 CB 1.395 57 residues pruned to eliminate duplicates Z: 56 36.334 2.076 0.761 0.540 0.927 0.691 CB 1.390 56 residues pruned to eliminate duplicates Z: 57 37.132 2.111 0.698 0.543 0.946 0.625 CB 1.402 57 residues pruned to eliminate duplicates Z: 6 7.410 1.732 0.533 0.418 1.000 0.800 CA 1.360 6 residues pruned to eliminate duplicates Z: 28 24.153 2.128 0.730 0.511 0.926 0.704 CB 1.348 28 residues pruned to eliminate duplicates Z: 23 25.192 2.217 0.663 0.582 0.955 0.727 CB 1.410 24 residues pruned to eliminate duplicates Z: 6 4.525 1.674 0.982 0.190 0.800 0.600 CA 1.106 6 residues pruned to eliminate duplicates Z: 30 22.071 2.032 0.603 0.444 0.931 0.552 CB 1.431 30 residues pruned to eliminate duplicates Z: 56 37.828 2.113 0.712 0.544 0.945 0.709 CB 1.429 56 residues pruned to eliminate duplicates Z: 26 25.646 2.163 0.712 0.505 1.000 0.720 CB 1.378 26 residues pruned to eliminate duplicates Z: 25 28.210 2.212 0.754 0.542 1.000 0.625 CB 1.424 25 residues pruned to eliminate duplicates Z: 6 5.892 1.753 0.702 0.463 0.800 0.800 CA 1.146 6 residues pruned to eliminate duplicates Z: 40 26.595 2.106 0.623 0.477 0.897 0.641 CB 1.421 40 residues pruned to eliminate duplicates Z: 45 30.865 2.075 0.681 0.521 0.886 0.636 CB 1.473 45 residues pruned to eliminate duplicates Z: 57 36.762 2.109 0.743 0.533 0.911 0.643 CB 1.421 56 residues pruned to eliminate duplicates Z: 6 4.558 1.862 0.232 0.258 1.000 0.200 CA 1.172 6 residues pruned to eliminate duplicates Z: 56 33.929 2.096 0.609 0.539 0.945 0.636 CB 1.381 56 residues pruned to eliminate duplicates Z: 14 14.207 1.901 0.660 0.498 0.846 0.538 CA 1.479 14 residues pruned to eliminate duplicates Z: 31 24.565 2.060 0.703 0.553 0.900 0.533 CB 1.350 31 residues pruned to eliminate duplicates Z: 56 35.424 2.108 0.736 0.531 0.909 0.564 CB 1.392 56 residues pruned to eliminate duplicates Z: 39 30.183 2.134 0.720 0.495 0.921 0.605 CB 1.456 39 residues pruned to eliminate duplicates Z: 51 31.214 2.035 0.621 0.520 0.940 0.560 CB 1.396 51 residues pruned to eliminate duplicates Z: 28 27.561 2.082 0.732 0.632 0.926 0.741 CA 1.404 28 residues pruned to eliminate duplicates Z: 45 39.172 2.134 0.889 0.548 0.955 0.659 CB 1.465 45 residues pruned to eliminate duplicates Z: 63 40.012 2.046 0.826 0.503 0.935 0.532 CB 1.450 64 residues pruned to eliminate duplicates Z: 10 16.729 1.984 0.676 0.869 1.000 0.778 CB 1.225 10 residues pruned to eliminate duplicates Z: 47 33.559 2.031 0.831 0.520 0.957 0.587 CB 1.364 47 residues pruned to eliminate duplicates Z: 30 28.445 2.081 0.748 0.566 0.931 0.621 CA 1.463 30 residues pruned to eliminate duplicates Z: 10 15.411 1.955 0.724 0.898 1.000 0.778 CA 1.090 10 residues pruned to eliminate duplicates Z: 32 26.715 2.076 0.712 0.531 0.968 0.677 CA 1.353 32 residues pruned to eliminate duplicates Z: 32 28.273 2.064 0.860 0.535 0.903 0.613 CA 1.416 32 residues pruned to eliminate duplicates Z: 45 32.208 2.071 0.751 0.530 0.909 0.659 CB 1.430 45 residues pruned to eliminate duplicates Z: 35 25.086 1.967 0.800 0.510 0.882 0.588 CB 1.363 33 residues pruned to eliminate duplicates Z: 12 17.360 1.998 0.713 0.750 1.000 0.909 CA 1.223 12 residues pruned to eliminate duplicates Z: 55 42.373 2.135 0.848 0.561 0.944 0.648 CB 1.459 55 residues pruned to eliminate duplicates Z: 27 33.703 2.119 0.883 0.638 1.000 0.577 CA 1.455 30 residues pruned to eliminate duplicates Z: 6 4.835 1.726 0.782 0.277 0.800 0.400 CB 1.130 6 residues pruned to eliminate duplicates Z: 55 34.908 2.075 0.794 0.505 0.926 0.648 CB 1.372 55 residues pruned to eliminate duplicates Z: 29 30.301 2.090 0.866 0.609 0.929 0.429 CA 1.427 29 residues pruned to eliminate duplicates Z: 57 37.461 2.062 0.794 0.518 0.946 0.679 CB 1.405 57 residues pruned to eliminate duplicates Z: 30 31.398 2.082 0.745 0.591 1.000 0.655 CA 1.470 30 residues pruned to eliminate duplicates Z: 80 38.664 2.042 0.673 0.520 0.911 0.633 CB 1.369 81 residues pruned to eliminate duplicates Z: 6 4.596 1.289 0.751 0.401 1.000 0.800 CA 1.011 6 residues pruned to eliminate duplicates Z: 23 17.512 1.917 0.329 0.542 0.955 0.682 CA 1.473 23 residues pruned to eliminate duplicates Z: 13 12.700 1.849 0.636 0.504 0.917 0.417 CA 1.316 13 residues pruned to eliminate duplicates Z: 24 16.874 1.928 0.369 0.507 0.913 0.739 CA 1.449 24 residues pruned to eliminate duplicates Z: 22 17.231 1.968 0.312 0.580 0.952 0.762 CB 1.416 22 residues pruned to eliminate duplicates Z: 32 14.581 1.830 0.423 0.457 0.806 0.613 CB 1.303 32 residues pruned to eliminate duplicates Z: 22 16.969 1.944 0.428 0.556 0.857 0.810 CA 1.475 22 residues pruned to eliminate duplicates Z: 22 20.192 2.051 0.427 0.601 0.905 0.810 CB 1.511 22 residues pruned to eliminate duplicates Z: 23 16.826 1.987 0.413 0.515 0.864 0.636 CA 1.458 23 residues pruned to eliminate duplicates Z: 30 20.829 1.916 0.579 0.541 0.897 0.690 CB 1.370 30 residues pruned to eliminate duplicates Z: 22 22.215 2.042 0.544 0.618 0.905 0.857 CB 1.519 22 residues pruned to eliminate duplicates Z: 26 21.733 1.980 0.560 0.547 0.920 0.680 CB 1.462 26 residues pruned to eliminate duplicates Z: 23 23.376 1.989 0.706 0.560 0.955 0.591 CB 1.451 23 residues pruned to eliminate duplicates Z: 21 20.953 2.012 0.598 0.588 0.900 0.700 CA 1.488 21 residues pruned to eliminate duplicates Z: 21 10.038 1.844 0.444 0.377 0.850 0.500 CB 1.131 21 residues pruned to eliminate duplicates Z: 70 35.756 2.071 0.674 0.497 0.899 0.623 CB 1.386 70 residues pruned to eliminate duplicates Z: 23 19.751 1.922 0.631 0.575 0.909 0.727 CB 1.375 23 residues pruned to eliminate duplicates Z: 22 21.763 1.977 0.635 0.611 0.905 0.810 CB 1.463 22 residues pruned to eliminate duplicates Z: 21 17.718 1.931 0.476 0.560 0.900 0.600 CB 1.458 21 residues pruned to eliminate duplicates Z: 22 19.385 1.952 0.561 0.612 0.952 0.667 CB 1.310 22 residues pruned to eliminate duplicates Z: 24 18.547 1.952 0.806 0.457 0.870 0.609 CB 1.318 24 residues pruned to eliminate duplicates Z: 46 24.884 1.949 0.667 0.495 0.844 0.600 CB 1.359 46 residues pruned to eliminate duplicates Z: 8 4.149 1.781 0.120 0.470 0.571 0.571 CB 1.419 8 residues pruned to eliminate duplicates Z: 8 4.185 1.851 0.121 0.408 0.714 0.429 CB 1.175 8 residues pruned to eliminate duplicates Z: 8 7.141 1.730 0.124 0.555 1.000 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 23 17.926 1.993 0.672 0.504 0.909 0.591 CB 1.257 23 residues pruned to eliminate duplicates Z: 26 16.794 1.942 0.691 0.443 0.880 0.640 CB 1.232 26 residues pruned to eliminate duplicates Z: 24 20.080 1.997 0.772 0.448 0.913 0.565 CB 1.367 24 residues pruned to eliminate duplicates Z: 29 18.500 1.963 0.550 0.452 0.893 0.607 CB 1.352 29 residues pruned to eliminate duplicates Z: 29 22.850 1.986 0.822 0.461 0.929 0.464 CB 1.337 29 residues pruned to eliminate duplicates Z: 23 18.597 1.942 0.640 0.532 0.909 0.500 CB 1.326 23 residues pruned to eliminate duplicates Z: 16 17.741 2.085 0.805 0.554 0.867 0.600 CB 1.333 16 residues pruned to eliminate duplicates Z: 29 18.036 1.953 0.705 0.448 0.857 0.571 CB 1.259 29 residues pruned to eliminate duplicates Z: 37 19.467 1.954 0.604 0.439 0.889 0.639 CB 1.240 37 residues pruned to eliminate duplicates Z: 29 19.888 1.950 0.692 0.465 0.893 0.607 CB 1.322 29 residues pruned to eliminate duplicates Z: 29 19.857 1.973 0.699 0.466 0.893 0.536 CB 1.297 29 residues pruned to eliminate duplicates Z: 24 15.794 1.906 0.576 0.458 0.913 0.609 CB 1.253 24 residues pruned to eliminate duplicates Z: 29 16.783 1.951 0.705 0.427 0.821 0.500 CB 1.251 29 residues pruned to eliminate duplicates Z: 22 17.769 1.968 0.592 0.461 0.952 0.524 CB 1.352 22 residues pruned to eliminate duplicates Z: 39 24.600 1.896 0.635 0.498 0.921 0.711 CB 1.401 39 residues pruned to eliminate duplicates Z: 23 17.375 1.978 0.625 0.443 0.909 0.455 CB 1.345 23 residues pruned to eliminate duplicates Z: 30 20.407 1.928 0.685 0.484 0.931 0.552 CB 1.273 30 residues pruned to eliminate duplicates Z: 28 21.429 1.974 0.756 0.484 0.926 0.667 CB 1.306 28 residues pruned to eliminate duplicates Z: 29 20.838 1.945 0.843 0.479 0.857 0.571 CB 1.310 29 residues pruned to eliminate duplicates Z: 29 22.693 1.965 0.706 0.515 0.893 0.679 CB 1.411 29 residues pruned to eliminate duplicates Z: 28 22.600 2.000 0.635 0.522 0.963 0.630 CB 1.351 28 residues pruned to eliminate duplicates Z: 29 23.739 1.984 0.807 0.492 0.929 0.571 CB 1.359 29 residues pruned to eliminate duplicates Z: 30 18.850 1.906 0.517 0.494 0.966 0.621 CB 1.262 30 residues pruned to eliminate duplicates Z: 23 14.082 1.851 0.537 0.429 0.818 0.455 CB 1.387 23 residues pruned to eliminate duplicates Z: 11 8.911 1.811 0.423 0.465 0.900 0.400 CB 1.259 11 residues pruned to eliminate duplicates Z: 10 8.800 1.833 0.444 0.535 0.889 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 9 10.846 1.839 0.412 0.624 1.000 0.750 CB 1.314 7 residues pruned to eliminate duplicates Z: 7 7.072 1.752 0.416 0.463 1.000 0.667 CA 1.208 7 residues pruned to eliminate duplicates Z: 6 7.501 1.618 0.524 0.680 1.000 0.400 CB 1.153 5 residues pruned to eliminate duplicates Z: 7 4.529 1.618 0.200 0.702 0.833 0.667 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 8.416 1.762 0.546 0.823 1.000 0.800 CB 1.045 6 residues pruned to eliminate duplicates Z: 30 24.849 2.066 0.789 0.496 0.897 0.690 CB 1.399 30 residues pruned to eliminate duplicates Z: 8 6.574 2.114 0.491 0.472 0.857 0.714 CB 0.946 Z: 9 7.363 1.760 0.358 0.588 1.000 0.625 CB 1.001 8 residues pruned to eliminate duplicates Z: 7 3.400 1.721 0.198 0.375 0.667 0.333 CB 1.154 6 1.745 1.802 0.711 0.290 0.600 0.600 CB 0.534 ? Z: 6 4.585 1.797 0.815 0.499 0.800 0.600 CA 0.787 6 residues pruned to eliminate duplicates Z: 32 24.408 1.953 0.677 0.461 0.968 0.548 CB 1.439 32 residues pruned to eliminate duplicates Z: 38 24.359 1.945 0.733 0.503 0.919 0.649 CB 1.289 47 residues pruned to eliminate duplicates Z: 29 25.283 2.073 0.719 0.506 0.929 0.607 CB 1.435 29 residues pruned to eliminate duplicates Z: 31 27.169 2.007 0.804 0.499 0.967 0.633 CB 1.419 31 residues pruned to eliminate duplicates Z: 25 27.766 2.011 0.955 0.493 0.958 0.583 CB 1.515 25 residues pruned to eliminate duplicates Z: 29 29.588 2.103 0.988 0.538 0.929 0.679 CB 1.387 64 residues pruned to eliminate duplicates Z: 7 4.497 1.387 1.178 0.417 0.833 0.500 CB 0.796 7 residues pruned to eliminate duplicates Z: 32 22.176 1.960 0.658 0.389 0.968 0.613 CB 1.425 32 residues pruned to eliminate duplicates Z: 29 20.703 1.957 0.640 0.462 0.929 0.571 CB 1.364 29 residues pruned to eliminate duplicates Z: 36 23.433 1.952 0.564 0.483 0.943 0.629 CB 1.400 36 residues pruned to eliminate duplicates Z: 31 25.780 2.021 0.701 0.441 1.000 0.633 CB 1.455 31 residues pruned to eliminate duplicates Z: 32 26.848 2.003 0.763 0.445 1.000 0.613 CB 1.445 32 residues pruned to eliminate duplicates Z: 23 28.055 2.072 0.907 0.475 0.955 0.727 CB 1.626 23 residues pruned to eliminate duplicates Z: 32 26.017 1.946 0.814 0.493 1.000 0.710 CB 1.334 32 residues pruned to eliminate duplicates Z: 37 22.643 1.985 0.681 0.445 0.944 0.667 CB 1.268 37 residues pruned to eliminate duplicates Z: 29 28.046 2.057 0.731 0.553 0.964 0.786 CB 1.466 29 residues pruned to eliminate duplicates Z: 32 25.985 1.953 0.772 0.492 1.000 0.677 CB 1.359 32 residues pruned to eliminate duplicates Z: 11 4.245 1.508 0.307 0.319 0.900 0.400 CB 0.924 9 residues pruned to eliminate duplicates Z: 6 8.666 1.822 1.485 0.462 0.800 0.600 CA 1.112 6 residues pruned to eliminate duplicates Z: 23 29.410 2.136 0.799 0.579 1.000 0.773 CB 1.512 23 residues pruned to eliminate duplicates Z: 22 36.581 2.237 0.968 0.609 1.000 0.762 CB 1.635 22 residues pruned to eliminate duplicates Z: 24 25.794 2.118 0.829 0.563 0.870 0.696 CA 1.502 24 residues pruned to eliminate duplicates Z: 23 28.615 2.141 0.934 0.588 0.909 0.682 CA 1.490 23 residues pruned to eliminate duplicates Z: 22 34.170 2.222 0.939 0.622 0.952 0.762 CA 1.619 22 residues pruned to eliminate duplicates Z: 22 36.074 2.237 1.039 0.645 0.952 0.810 CA 1.582 22 residues pruned to eliminate duplicates Z: 22 30.670 2.165 0.993 0.591 0.952 0.857 CA 1.492 22 residues pruned to eliminate duplicates Z: 51 39.442 2.121 0.811 0.552 0.920 0.700 CB 1.500 51 residues pruned to eliminate duplicates Z: 22 33.601 2.219 1.009 0.588 0.905 0.714 CA 1.671 22 residues pruned to eliminate duplicates Z: 21 35.703 2.256 0.954 0.650 1.000 0.750 CA 1.574 21 residues pruned to eliminate duplicates Z: 31 23.791 2.079 0.809 0.483 0.833 0.567 CB 1.410 31 residues pruned to eliminate duplicates Z: 23 27.159 2.131 0.956 0.597 0.955 0.682 CA 1.326 23 residues pruned to eliminate duplicates Z: 23 30.817 2.163 0.962 0.581 1.000 0.773 CA 1.433 23 residues pruned to eliminate duplicates Z: 22 34.729 2.259 0.968 0.642 0.952 0.762 CA 1.567 22 residues pruned to eliminate duplicates Z: 31 30.100 1.995 0.888 0.574 0.933 0.833 CA 1.456 31 residues pruned to eliminate duplicates Z: 21 39.535 2.260 1.071 0.675 1.000 0.800 CA 1.607 21 residues pruned to eliminate duplicates Z: 23 30.907 2.122 1.030 0.640 0.955 0.818 CA 1.406 23 residues pruned to eliminate duplicates Z: 43 47.896 2.143 1.060 0.589 0.976 0.810 CB 1.574 43 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 70 B: 121 C: 8 D: 40 E: 10 CC for partial structure against native data = 43.03 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.392, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.443, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.531, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1200 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 21.219 2.082 0.571 0.478 0.957 0.739 CB 1.447 B: 12 7.026 1.690 0.458 0.371 0.818 0.545 CB 1.207 C: 10 17.475 2.100 0.612 0.862 0.889 0.778 CA 1.421 D: 11 22.399 1.939 0.808 0.888 1.000 0.800 CB 1.455 E: 10 17.460 2.074 0.493 0.852 1.000 0.667 CA 1.390 10 residues pruned to eliminate duplicates F: 29 19.313 1.906 0.556 0.425 0.964 0.571 CB 1.379 G: 11 15.088 1.878 0.597 0.859 0.900 0.600 CA 1.301 11 residues pruned to eliminate duplicates H: 56 33.360 2.070 0.732 0.498 0.927 0.600 CB 1.356 33 residues pruned to eliminate duplicates I: 11 20.588 2.025 0.559 0.903 1.000 0.600 CA 1.470 10 residues pruned to eliminate duplicates J: 11 16.834 1.952 0.414 0.902 1.000 0.900 CA 1.375 11 residues pruned to eliminate duplicates K: 11 19.112 1.992 0.607 0.881 1.000 0.900 CA 1.366 11 residues pruned to eliminate duplicates L: 17 12.939 2.037 0.412 0.513 0.875 0.625 CB 1.269 M: 11 23.850 2.068 0.814 0.895 1.000 0.700 CA 1.440 11 residues pruned to eliminate duplicates N: 54 40.435 2.122 0.877 0.561 0.962 0.660 CB 1.366 59 residues pruned to eliminate duplicates O: 22 18.930 1.926 0.329 0.655 1.000 0.810 CB 1.397 P: 44 38.159 2.131 0.860 0.573 0.953 0.651 CB 1.435 44 residues pruned to eliminate duplicates Q: 9 15.326 2.104 0.299 0.906 1.000 1.000 CA 1.410 9 residues pruned to eliminate duplicates R: 21 27.423 2.247 0.798 0.610 0.900 0.750 CA 1.520 11 residues pruned to eliminate duplicates S: 31 32.796 2.081 0.725 0.580 1.000 0.733 CB 1.544 11 residues pruned to eliminate duplicates T: 32 23.552 2.004 0.719 0.434 0.935 0.613 CB 1.405 26 residues pruned to eliminate duplicates U: 9 14.953 2.186 0.530 0.847 1.000 0.375 CB 1.173 V: 31 37.161 2.106 0.734 0.636 1.000 0.800 CB 1.635 31 residues pruned to eliminate duplicates W: 51 27.675 1.924 0.580 0.496 0.920 0.680 CB 1.406 13 residues pruned to eliminate duplicates X: 44 33.388 2.123 0.761 0.569 0.907 0.605 CB 1.405 44 residues pruned to eliminate duplicates Y: 34 30.462 2.007 0.685 0.589 0.970 0.667 CA 1.484 34 residues pruned to eliminate duplicates Z: 9 14.812 2.150 0.283 0.914 1.000 0.750 CB 1.343 9 residues pruned to eliminate duplicates Z: 12 21.048 1.895 0.693 0.926 1.000 0.545 CA 1.387 12 residues pruned to eliminate duplicates Z: 49 34.593 2.067 0.646 0.576 0.938 0.688 CB 1.455 49 residues pruned to eliminate duplicates Z: 99 43.077 1.989 0.651 0.547 0.908 0.633 CB 1.393 91 residues pruned to eliminate duplicates Z: 20 25.648 1.993 0.807 0.594 0.947 0.684 CB 1.577 20 residues pruned to eliminate duplicates Z: 11 22.561 2.043 0.810 0.919 1.000 0.700 CA 1.360 11 residues pruned to eliminate duplicates Z: 21 17.825 1.993 0.704 0.411 0.850 0.550 CB 1.515 21 residues pruned to eliminate duplicates Z: 10 17.161 1.994 0.626 0.861 1.000 0.556 CA 1.297 10 residues pruned to eliminate duplicates Z: 31 28.126 2.018 0.828 0.460 1.000 0.700 CB 1.450 28 residues pruned to eliminate duplicates Z: 8 5.000 1.616 -0.094 0.556 1.000 0.857 CB 1.222 Z: 21 17.240 1.905 0.369 0.671 0.900 0.700 CB 1.402 21 residues pruned to eliminate duplicates Z: 26 25.865 2.052 0.836 0.541 0.880 0.680 CA 1.499 26 residues pruned to eliminate duplicates Z: 9 20.640 2.081 0.677 0.906 1.000 0.750 CA 1.487 9 residues pruned to eliminate duplicates Z: 20 14.620 1.841 0.223 0.655 0.947 0.789 CB 1.361 20 residues pruned to eliminate duplicates Z: 11 11.808 2.038 0.664 0.425 1.000 0.500 CB 1.190 11 residues pruned to eliminate duplicates Z: 18 28.611 2.128 1.092 0.496 1.000 0.706 CB 1.566 26 residues pruned to eliminate duplicates Z: 11 13.607 1.882 0.086 0.860 1.000 0.600 CB 1.548 11 residues pruned to eliminate duplicates Z: 10 15.562 2.021 0.643 0.834 1.000 0.667 CA 1.172 10 residues pruned to eliminate duplicates Z: 9 18.519 1.944 1.013 0.906 1.000 0.875 CA 1.190 9 residues pruned to eliminate duplicates Z: 34 28.827 1.955 0.698 0.584 0.970 0.667 CA 1.438 34 residues pruned to eliminate duplicates Z: 56 36.845 2.101 0.693 0.556 0.927 0.673 CB 1.427 56 residues pruned to eliminate duplicates Z: 17 15.806 2.008 0.854 0.485 0.875 0.688 CA 1.231 17 residues pruned to eliminate duplicates Z: 15 13.950 1.805 0.599 0.588 0.857 0.786 CA 1.385 15 residues pruned to eliminate duplicates Z: 28 21.711 2.017 0.603 0.546 0.926 0.741 CA 1.335 28 residues pruned to eliminate duplicates Z: 23 29.352 2.128 0.860 0.573 1.000 0.682 CB 1.473 22 residues pruned to eliminate duplicates Z: 18 22.776 2.000 0.789 0.507 1.000 0.588 CA 1.533 18 residues pruned to eliminate duplicates Z: 56 35.536 2.105 0.663 0.549 0.927 0.636 CB 1.407 56 residues pruned to eliminate duplicates Z: 11 10.137 1.865 -0.157 0.860 1.000 0.700 CA 1.498 11 residues pruned to eliminate duplicates Z: 17 19.569 1.988 0.737 0.432 0.938 0.750 CB 1.622 17 residues pruned to eliminate duplicates Z: 10 13.638 1.870 0.600 0.864 1.000 0.778 CA 1.113 10 residues pruned to eliminate duplicates Z: 30 24.914 2.004 0.666 0.464 1.000 0.621 CB 1.437 30 residues pruned to eliminate duplicates Z: 21 34.266 2.238 0.913 0.649 1.000 0.800 CA 1.558 22 residues pruned to eliminate duplicates Z: 56 30.653 2.078 0.637 0.508 0.909 0.582 CB 1.325 56 residues pruned to eliminate duplicates Z: 10 14.030 1.779 0.706 0.886 1.000 0.556 CA 1.112 10 residues pruned to eliminate duplicates Z: 11 11.808 1.859 0.064 0.908 1.000 1.000 CB 1.340 11 residues pruned to eliminate duplicates Z: 25 14.571 1.932 0.251 0.554 0.917 0.708 CB 1.274 25 residues pruned to eliminate duplicates Z: 27 24.110 2.156 0.784 0.498 0.846 0.615 CB 1.456 27 residues pruned to eliminate duplicates Z: 53 31.058 1.973 0.564 0.546 0.962 0.673 CB 1.388 53 residues pruned to eliminate duplicates Z: 23 27.648 2.041 1.015 0.448 0.955 0.636 CB 1.585 23 residues pruned to eliminate duplicates Z: 37 21.005 1.931 0.548 0.484 0.889 0.583 CB 1.338 28 residues pruned to eliminate duplicates Z: 7 5.221 1.664 0.164 0.546 0.833 0.833 C 1.263 Z: 31 24.438 1.950 0.655 0.497 1.000 0.667 CB 1.386 31 residues pruned to eliminate duplicates Z: 32 24.381 1.950 0.608 0.525 0.935 0.484 CB 1.456 32 residues pruned to eliminate duplicates Z: 49 34.567 2.047 0.632 0.574 0.938 0.667 CB 1.483 49 residues pruned to eliminate duplicates Z: 82 32.981 1.967 0.513 0.540 0.889 0.605 CB 1.331 82 residues pruned to eliminate duplicates Z: 9 4.173 1.561 0.190 0.365 0.875 0.500 CB 1.049 Z: 31 21.037 1.972 0.651 0.445 0.900 0.567 CB 1.387 31 residues pruned to eliminate duplicates Z: 8 13.505 2.071 0.895 0.891 0.714 0.571 CA 1.309 8 residues pruned to eliminate duplicates Z: 23 28.280 2.105 0.822 0.595 0.955 0.773 CA 1.504 23 residues pruned to eliminate duplicates Z: 84 34.832 1.957 0.588 0.519 0.904 0.723 CB 1.335 84 residues pruned to eliminate duplicates Z: 12 14.429 1.806 0.313 0.822 1.000 0.636 CB 1.387 12 residues pruned to eliminate duplicates Z: 59 27.108 1.935 0.513 0.515 0.914 0.638 CB 1.310 59 residues pruned to eliminate duplicates Z: 9 15.520 1.907 0.893 0.864 1.000 0.750 CA 1.114 9 residues pruned to eliminate duplicates Z: 20 17.761 2.066 0.440 0.489 0.895 0.632 CA 1.547 20 residues pruned to eliminate duplicates Z: 9 14.981 2.186 0.273 0.854 1.000 0.875 CB 1.406 9 residues pruned to eliminate duplicates Z: 32 17.510 1.907 0.423 0.449 0.903 0.548 CB 1.352 32 residues pruned to eliminate duplicates Z: 8 10.679 2.042 1.117 0.449 0.857 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 21 18.097 2.020 0.507 0.537 0.900 0.650 CA 1.424 21 residues pruned to eliminate duplicates Z: 25 23.505 2.045 0.746 0.472 0.917 0.708 CB 1.508 25 residues pruned to eliminate duplicates Z: 56 37.768 2.089 0.644 0.564 0.964 0.636 CB 1.447 56 residues pruned to eliminate duplicates Z: 7 16.790 2.120 0.470 0.854 1.000 0.833 CB 1.624 7 residues pruned to eliminate duplicates Z: 32 34.268 2.031 0.773 0.606 1.000 0.677 CB 1.545 32 residues pruned to eliminate duplicates Z: 11 17.948 1.960 0.672 0.878 0.900 0.500 CA 1.396 11 residues pruned to eliminate duplicates Z: 10 9.482 1.864 0.298 0.556 1.000 0.333 CB 1.236 10 residues pruned to eliminate duplicates Z: 20 16.211 1.926 0.384 0.656 0.947 0.737 CB 1.275 20 residues pruned to eliminate duplicates Z: 6 2.940 1.701 -0.259 0.685 0.800 0.800 O 1.102 6 residues pruned to eliminate duplicates Z: 15 10.296 1.742 0.560 0.440 0.929 0.571 CB 1.159 15 residues pruned to eliminate duplicates Z: 10 12.705 1.845 0.382 0.869 1.000 0.889 CA 1.213 10 residues pruned to eliminate duplicates Z: 11 14.285 1.853 0.335 0.879 0.900 0.800 CB 1.471 11 residues pruned to eliminate duplicates Z: 10 19.336 2.110 0.491 0.894 1.000 0.778 CA 1.469 10 residues pruned to eliminate duplicates Z: 29 19.150 1.918 0.715 0.447 0.893 0.607 CB 1.301 29 residues pruned to eliminate duplicates Z: 10 8.983 1.826 0.234 0.585 0.778 0.556 CB 1.576 8 residues pruned to eliminate duplicates Z: 7 3.562 1.332 0.569 0.607 0.833 0.667 N 0.754 Z: 54 32.578 2.005 0.571 0.567 0.943 0.717 CB 1.412 54 residues pruned to eliminate duplicates Z: 8 8.815 1.796 0.424 0.647 1.000 0.571 CB 1.136 Z: 43 28.720 2.015 0.658 0.538 0.905 0.548 CB 1.412 43 residues pruned to eliminate duplicates Z: 8 12.468 1.903 0.606 0.906 0.857 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 13 14.934 1.812 0.574 0.570 0.917 0.667 CB 1.541 13 residues pruned to eliminate duplicates Z: 6 3.969 1.653 0.211 0.622 1.000 0.800 CA 0.790 Z: 25 27.768 2.090 0.934 0.542 0.917 0.667 CA 1.468 25 residues pruned to eliminate duplicates Z: 32 24.557 2.025 0.699 0.549 0.935 0.484 CB 1.307 32 residues pruned to eliminate duplicates Z: 6 2.253 1.582 -0.186 0.677 0.800 0.800 CB 0.831 Z: 30 18.048 1.939 0.561 0.449 0.897 0.621 CB 1.302 30 residues pruned to eliminate duplicates Z: 33 34.074 2.025 0.746 0.584 1.000 0.750 CA 1.572 33 residues pruned to eliminate duplicates Z: 11 5.135 1.632 0.083 0.521 0.800 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 10 6.819 1.965 0.308 0.451 0.667 0.667 CB 1.395 Z: 9 17.175 2.148 0.338 0.895 1.000 0.500 CA 1.514 9 residues pruned to eliminate duplicates Z: 13 10.776 1.875 0.572 0.510 0.917 0.667 CA 1.140 13 residues pruned to eliminate duplicates Z: 9 7.157 1.782 0.247 0.868 1.000 0.875 CA 0.833 9 residues pruned to eliminate duplicates Z: 9 6.195 1.677 0.376 0.574 0.750 0.500 CB 1.179 9 residues pruned to eliminate duplicates Z: 18 11.598 1.756 0.335 0.470 1.000 0.588 CB 1.237 18 residues pruned to eliminate duplicates Z: 32 32.126 2.042 0.745 0.620 0.968 0.806 CA 1.494 32 residues pruned to eliminate duplicates Z: 55 31.784 2.062 0.720 0.521 0.870 0.593 CB 1.372 64 residues pruned to eliminate duplicates Z: 46 35.758 2.101 0.664 0.561 0.956 0.733 CA 1.503 47 residues pruned to eliminate duplicates Z: 57 30.920 2.024 0.717 0.479 0.911 0.536 CB 1.333 57 residues pruned to eliminate duplicates Z: 10 5.843 1.722 0.202 0.350 1.000 0.556 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 9.622 1.819 0.529 0.649 0.875 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 6 4.422 1.627 0.153 0.796 1.000 1.000 CB 0.813 Z: 30 13.276 1.794 0.367 0.444 0.862 0.552 CB 1.236 30 residues pruned to eliminate duplicates Z: 8 9.131 1.795 0.433 0.570 1.000 0.857 CA 1.255 8 residues pruned to eliminate duplicates Z: 10 9.660 1.922 -0.138 0.833 1.000 0.778 CB 1.458 10 residues pruned to eliminate duplicates Z: 7 10.491 1.830 0.963 0.576 0.833 0.667 CB 1.330 7 residues pruned to eliminate duplicates Z: 13 14.801 2.004 0.483 0.625 1.000 0.667 CB 1.278 13 residues pruned to eliminate duplicates Z: 24 15.131 1.912 0.263 0.545 0.913 0.696 CB 1.370 24 residues pruned to eliminate duplicates Z: 11 22.544 1.938 0.848 0.879 1.000 0.600 CA 1.444 11 residues pruned to eliminate duplicates Z: 10 15.614 2.045 0.244 0.932 1.000 1.000 CA 1.429 10 residues pruned to eliminate duplicates Z: 8 11.368 1.785 0.441 0.690 1.000 0.571 CB 1.404 8 residues pruned to eliminate duplicates Z: 12 17.119 1.903 0.589 0.880 1.000 0.909 CA 1.237 12 residues pruned to eliminate duplicates Z: 21 10.969 1.960 0.182 0.406 0.850 0.600 CB 1.375 21 residues pruned to eliminate duplicates Z: 31 37.999 2.112 0.854 0.648 1.000 0.833 CA 1.543 31 residues pruned to eliminate duplicates Z: 12 15.630 1.788 0.437 0.898 1.000 0.727 CB 1.311 12 residues pruned to eliminate duplicates Z: 22 23.911 2.004 0.721 0.541 1.000 0.714 CB 1.452 22 residues pruned to eliminate duplicates 9 1.663 1.647 0.296 0.204 0.625 0.500 CB 0.626 ? Z: 7 9.616 2.077 0.040 0.859 1.000 0.833 CA 1.337 7 residues pruned to eliminate duplicates Z: 7 2.967 1.352 0.306 0.490 0.667 0.500 CB 1.039 Z: 7 2.653 1.521 -0.040 0.495 0.833 0.333 CB 0.895 7 residues pruned to eliminate duplicates Z: 8 5.192 1.698 0.335 0.428 1.000 0.571 CB 0.933 Z: 7 3.450 1.781 -0.042 0.520 1.000 0.833 CB 0.809 7 residues pruned to eliminate duplicates Z: 7 4.821 1.491 0.328 0.648 0.833 0.667 CA 1.040 Z: 10 18.095 1.938 0.915 0.711 1.000 0.889 CB 1.342 10 residues pruned to eliminate duplicates Z: 16 25.839 2.101 0.838 0.543 1.000 0.867 CB 1.656 16 residues pruned to eliminate duplicates Z: 31 22.919 1.961 0.639 0.484 1.000 0.467 CB 1.323 31 residues pruned to eliminate duplicates Z: 10 11.992 1.928 0.130 0.875 1.000 0.889 CA 1.334 10 residues pruned to eliminate duplicates Z: 46 37.489 2.058 0.743 0.568 0.956 0.733 CA 1.527 49 residues pruned to eliminate duplicates Z: 47 38.231 2.031 0.696 0.598 0.978 0.696 CA 1.523 46 residues pruned to eliminate duplicates Z: 17 9.504 1.833 0.683 0.317 0.812 0.625 CB 1.159 17 residues pruned to eliminate duplicates Z: 45 34.625 2.049 0.695 0.555 0.932 0.659 CA 1.529 45 residues pruned to eliminate duplicates Z: 6 9.834 2.075 0.602 0.715 1.000 0.600 CB 1.089 Z: 33 22.979 2.037 0.674 0.546 0.812 0.531 CB 1.401 33 residues pruned to eliminate duplicates Z: 9 8.543 1.834 0.536 0.491 0.875 0.875 CA 1.236 16 residues pruned to eliminate duplicates Z: 18 12.490 1.851 0.282 0.515 0.882 0.647 CB 1.426 18 residues pruned to eliminate duplicates Z: 71 31.452 2.001 0.651 0.474 0.886 0.543 CB 1.319 71 residues pruned to eliminate duplicates Z: 10 12.970 1.844 0.595 0.893 1.000 0.889 CA 1.055 10 residues pruned to eliminate duplicates Z: 11 16.352 1.964 0.453 0.919 1.000 0.900 CA 1.277 11 residues pruned to eliminate duplicates Z: 19 16.212 1.922 0.155 0.705 1.000 0.833 CB 1.428 19 residues pruned to eliminate duplicates Z: 22 14.126 1.874 0.639 0.473 0.810 0.524 CB 1.274 22 residues pruned to eliminate duplicates Z: 6 11.022 2.084 0.392 0.838 1.000 0.800 CA 1.271 6 residues pruned to eliminate duplicates Z: 9 11.493 2.007 0.954 0.523 0.875 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 9 13.489 1.895 0.607 0.897 1.000 0.875 CA 1.121 9 residues pruned to eliminate duplicates Z: 6 2.914 1.589 0.587 0.281 0.600 0.400 O 1.103 Z: 11 19.266 2.018 0.602 0.863 1.000 0.700 CA 1.382 11 residues pruned to eliminate duplicates Z: 55 29.270 2.023 0.580 0.525 0.944 0.611 CB 1.288 55 residues pruned to eliminate duplicates Z: 31 33.702 2.038 0.720 0.641 1.000 0.800 CA 1.539 31 residues pruned to eliminate duplicates Z: 10 7.631 1.606 0.394 0.681 0.889 0.667 CB 1.082 8 residues pruned to eliminate duplicates Z: 7 6.064 1.716 0.401 0.619 0.833 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 11 14.075 1.883 0.384 0.895 1.000 1.000 CA 1.224 11 residues pruned to eliminate duplicates Z: 11 17.210 1.755 0.929 0.896 1.000 0.600 CA 1.151 11 residues pruned to eliminate duplicates 6 1.884 1.678 -0.093 0.344 0.800 0.200 CB 0.820 ? Z: 25 21.970 2.055 0.750 0.484 0.917 0.750 CB 1.382 25 residues pruned to eliminate duplicates Z: 37 26.544 2.144 0.664 0.465 0.917 0.583 CB 1.401 37 residues pruned to eliminate duplicates Z: 6 8.581 1.746 0.532 0.573 1.000 0.600 CA 1.338 6 residues pruned to eliminate duplicates Z: 18 21.574 2.043 0.776 0.538 0.941 0.765 CB 1.476 18 residues pruned to eliminate duplicates Z: 11 20.280 2.011 0.675 0.914 1.000 0.700 CA 1.347 10 residues pruned to eliminate duplicates Z: 9 5.906 1.723 0.296 0.377 1.000 0.375 CB 1.066 9 residues pruned to eliminate duplicates Z: 38 28.884 2.036 0.648 0.522 0.946 0.649 CA 1.464 38 residues pruned to eliminate duplicates Z: 21 9.903 1.829 0.552 0.291 0.750 0.250 CB 1.315 21 residues pruned to eliminate duplicates Z: 6 2.734 1.488 0.529 0.233 0.800 0.600 CA 0.917 6 residues pruned to eliminate duplicates Z: 9 9.338 1.627 0.441 0.730 1.000 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 9 10.662 2.134 0.017 0.905 1.000 1.000 CA 1.236 9 residues pruned to eliminate duplicates Z: 29 26.245 1.948 0.919 0.493 0.929 0.679 CB 1.439 37 residues pruned to eliminate duplicates Z: 12 8.444 1.593 0.233 0.657 1.000 0.636 CB 1.120 11 residues pruned to eliminate duplicates Z: 7 6.384 1.903 0.090 0.533 1.000 0.833 CB 1.216 5 residues pruned to eliminate duplicates Z: 16 16.353 1.934 0.883 0.620 0.933 0.600 CB 1.110 16 residues pruned to eliminate duplicates Z: 11 14.749 2.042 0.671 0.547 1.000 0.800 CB 1.305 11 residues pruned to eliminate duplicates Z: 6 2.505 1.319 0.090 0.404 1.000 0.600 CB 0.862 Z: 20 16.764 1.960 0.613 0.559 0.895 0.684 CB 1.284 20 residues pruned to eliminate duplicates Z: 13 16.762 1.907 0.741 0.552 0.917 0.750 CA 1.512 13 residues pruned to eliminate duplicates Z: 10 13.833 2.026 0.337 0.837 1.000 0.667 CA 1.272 10 residues pruned to eliminate duplicates Z: 12 14.613 2.059 0.487 0.661 0.818 0.818 CA 1.515 12 residues pruned to eliminate duplicates Z: 9 8.957 1.746 0.772 0.594 0.750 0.750 N 1.247 9 residues pruned to eliminate duplicates Z: 29 25.725 1.976 0.847 0.536 0.929 0.714 CB 1.384 29 residues pruned to eliminate duplicates Z: 48 31.376 2.025 0.713 0.482 0.915 0.638 CB 1.468 25 residues pruned to eliminate duplicates Z: 20 8.360 1.635 0.551 0.335 0.842 0.526 CB 1.075 20 residues pruned to eliminate duplicates Z: 24 23.212 1.954 0.640 0.514 0.913 0.609 CA 1.631 24 residues pruned to eliminate duplicates Z: 7 5.428 1.536 0.126 0.673 1.000 0.833 CB 1.093 7 residues pruned to eliminate duplicates Z: 21 17.549 1.921 0.460 0.674 0.900 0.700 CB 1.323 21 residues pruned to eliminate duplicates Z: 13 7.369 1.744 0.576 0.452 1.000 0.833 CA 0.813 13 residues pruned to eliminate duplicates Z: 6 5.831 1.351 0.491 0.847 1.000 0.800 CA 0.961 6 residues pruned to eliminate duplicates Z: 8 7.669 1.840 0.445 0.633 1.000 0.857 CB 0.962 8 residues pruned to eliminate duplicates Z: 27 26.174 1.929 0.931 0.431 1.000 0.615 CB 1.480 27 residues pruned to eliminate duplicates Z: 57 36.154 2.058 0.750 0.510 0.946 0.661 CB 1.403 57 residues pruned to eliminate duplicates Z: 16 14.778 1.976 0.714 0.482 0.800 0.467 CA 1.434 16 residues pruned to eliminate duplicates Z: 12 10.571 2.069 0.371 0.458 0.818 0.545 CB 1.434 12 residues pruned to eliminate duplicates Z: 10 17.046 2.080 0.466 0.871 1.000 1.000 CA 1.360 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.419 1.887 -0.182 0.887 1.000 0.900 CB 1.392 11 residues pruned to eliminate duplicates Z: 15 10.901 1.793 0.212 0.617 1.000 0.571 CB 1.200 15 residues pruned to eliminate duplicates Z: 12 12.298 1.874 0.225 0.724 1.000 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 13 10.183 1.815 0.133 0.712 0.917 0.750 CB 1.287 13 residues pruned to eliminate duplicates Z: 10 12.760 1.861 0.087 0.885 1.000 0.889 CA 1.517 10 residues pruned to eliminate duplicates Z: 13 12.521 1.848 0.239 0.725 1.000 0.750 CB 1.288 13 residues pruned to eliminate duplicates Z: 21 17.095 1.912 0.369 0.675 1.000 0.700 CB 1.243 21 residues pruned to eliminate duplicates Z: 22 16.722 1.898 0.290 0.668 1.000 0.571 CB 1.275 22 residues pruned to eliminate duplicates Z: 20 18.652 1.972 0.358 0.650 1.000 0.737 CB 1.390 20 residues pruned to eliminate duplicates Z: 21 19.298 1.925 0.359 0.641 1.000 0.750 CB 1.446 21 residues pruned to eliminate duplicates Z: 21 20.128 1.942 0.397 0.679 1.000 0.850 CB 1.408 21 residues pruned to eliminate duplicates Z: 15 9.939 1.840 0.051 0.610 0.929 0.643 CB 1.333 15 residues pruned to eliminate duplicates Z: 21 19.082 1.946 0.333 0.664 1.000 0.750 CB 1.413 21 residues pruned to eliminate duplicates Z: 22 20.383 1.955 0.510 0.677 0.952 0.619 CB 1.344 28 residues pruned to eliminate duplicates Z: 6 3.162 1.534 0.430 0.312 1.000 0.400 CA 0.794 6 residues pruned to eliminate duplicates Z: 45 26.160 1.969 0.476 0.513 0.932 0.659 CB 1.437 45 residues pruned to eliminate duplicates Z: 14 17.175 2.095 0.609 0.559 0.923 0.692 CA 1.446 14 residues pruned to eliminate duplicates Z: 22 12.897 1.985 0.356 0.428 0.857 0.524 CB 1.314 22 residues pruned to eliminate duplicates Z: 9 19.215 2.165 0.738 0.723 1.000 0.750 CA 1.477 9 residues pruned to eliminate duplicates Z: 48 37.651 2.068 0.744 0.559 0.957 0.617 CB 1.501 48 residues pruned to eliminate duplicates Z: 47 38.524 2.100 0.717 0.569 0.957 0.696 CB 1.541 47 residues pruned to eliminate duplicates Z: 15 18.287 2.127 0.594 0.552 0.929 0.786 CA 1.476 15 residues pruned to eliminate duplicates Z: 47 37.743 2.094 0.679 0.588 0.957 0.696 CA 1.520 47 residues pruned to eliminate duplicates Z: 22 13.718 1.955 0.343 0.504 0.857 0.667 CB 1.325 22 residues pruned to eliminate duplicates Z: 42 33.821 2.101 0.683 0.553 0.951 0.756 CB 1.492 42 residues pruned to eliminate duplicates Z: 44 39.837 2.133 0.708 0.581 0.977 0.767 CA 1.579 44 residues pruned to eliminate duplicates Z: 6 4.472 1.544 0.651 0.415 1.000 0.400 CA 0.857 6 residues pruned to eliminate duplicates Z: 31 35.170 2.089 0.820 0.606 0.967 0.667 CB 1.579 31 residues pruned to eliminate duplicates Z: 47 33.635 2.079 0.625 0.566 0.935 0.717 CB 1.474 47 residues pruned to eliminate duplicates Z: 29 24.910 2.025 0.737 0.502 0.893 0.643 CA 1.496 29 residues pruned to eliminate duplicates Z: 48 34.503 2.093 0.681 0.562 0.915 0.681 CB 1.472 48 residues pruned to eliminate duplicates Z: 47 35.857 2.072 0.741 0.567 0.913 0.717 CB 1.505 47 residues pruned to eliminate duplicates Z: 35 33.061 2.031 0.829 0.532 0.971 0.529 CA 1.524 35 residues pruned to eliminate duplicates Z: 47 38.279 2.090 0.737 0.553 0.957 0.717 CB 1.544 47 residues pruned to eliminate duplicates Z: 32 34.775 2.062 0.783 0.620 0.968 0.774 CA 1.567 32 residues pruned to eliminate duplicates Z: 35 33.469 2.004 0.822 0.592 0.941 0.676 CA 1.529 35 residues pruned to eliminate duplicates Z: 48 38.506 2.067 0.751 0.584 0.957 0.723 CB 1.496 48 residues pruned to eliminate duplicates Z: 32 33.925 2.055 0.808 0.577 0.968 0.806 CB 1.573 32 residues pruned to eliminate duplicates Z: 45 32.510 2.079 0.656 0.545 0.932 0.682 CA 1.462 45 residues pruned to eliminate duplicates Z: 27 25.818 1.974 0.758 0.538 0.962 0.769 CA 1.462 27 residues pruned to eliminate duplicates Z: 33 33.937 2.073 0.787 0.585 0.969 0.625 CA 1.541 33 residues pruned to eliminate duplicates Z: 32 33.840 2.041 0.734 0.638 0.968 0.839 CB 1.559 32 residues pruned to eliminate duplicates Z: 31 37.384 2.104 0.799 0.629 1.000 0.867 CB 1.598 31 residues pruned to eliminate duplicates Z: 45 38.044 2.097 0.733 0.562 0.955 0.750 CB 1.556 45 residues pruned to eliminate duplicates Z: 33 34.520 2.060 0.799 0.568 0.969 0.625 CB 1.592 33 residues pruned to eliminate duplicates Z: 34 32.637 2.059 0.768 0.558 0.970 0.697 CA 1.521 34 residues pruned to eliminate duplicates Z: 30 35.720 2.130 0.711 0.653 0.966 0.862 CA 1.635 30 residues pruned to eliminate duplicates Z: 6 6.548 1.783 0.956 0.192 1.000 0.400 CA 1.213 6 residues pruned to eliminate duplicates Z: 45 40.399 2.090 0.789 0.596 0.955 0.682 CA 1.556 45 residues pruned to eliminate duplicates Z: 46 38.677 2.061 0.795 0.581 0.956 0.667 CB 1.509 46 residues pruned to eliminate duplicates Z: 45 37.676 2.089 0.702 0.580 0.955 0.727 CA 1.549 45 residues pruned to eliminate duplicates Z: 48 36.516 2.075 0.695 0.587 0.936 0.723 CB 1.489 48 residues pruned to eliminate duplicates Z: 34 28.516 2.029 0.663 0.584 0.909 0.697 CB 1.493 34 residues pruned to eliminate duplicates Z: 47 38.504 2.083 0.775 0.565 0.957 0.587 CB 1.508 47 residues pruned to eliminate duplicates Z: 33 30.504 2.085 0.614 0.581 0.969 0.688 CB 1.530 33 residues pruned to eliminate duplicates Z: 34 29.389 2.055 0.647 0.552 0.970 0.576 CB 1.482 34 residues pruned to eliminate duplicates Z: 53 28.894 2.033 0.594 0.484 0.923 0.635 CB 1.361 53 residues pruned to eliminate duplicates Z: 57 37.787 2.065 0.744 0.575 0.929 0.661 CB 1.405 57 residues pruned to eliminate duplicates Z: 38 27.456 2.137 0.660 0.477 0.865 0.676 CB 1.506 38 residues pruned to eliminate duplicates Z: 6 5.697 1.556 0.900 0.398 1.000 0.600 CA 0.960 6 residues pruned to eliminate duplicates Z: 11 11.395 2.079 0.614 0.376 0.900 0.500 CB 1.362 11 residues pruned to eliminate duplicates Z: 28 22.872 2.116 0.675 0.509 0.889 0.593 CB 1.385 28 residues pruned to eliminate duplicates Z: 27 29.783 2.185 0.759 0.541 0.962 0.654 CB 1.519 27 residues pruned to eliminate duplicates Z: 55 39.700 2.137 0.769 0.545 0.963 0.648 CB 1.420 55 residues pruned to eliminate duplicates Z: 27 26.729 2.168 0.799 0.505 0.923 0.615 CB 1.448 27 residues pruned to eliminate duplicates Z: 55 33.872 2.085 0.667 0.561 0.926 0.648 CB 1.350 55 residues pruned to eliminate duplicates Z: 26 25.973 2.135 0.594 0.526 0.960 0.640 CB 1.550 26 residues pruned to eliminate duplicates Z: 61 31.657 2.040 0.621 0.512 0.900 0.617 CB 1.356 61 residues pruned to eliminate duplicates Z: 26 27.073 2.147 0.836 0.543 0.880 0.680 CB 1.497 26 residues pruned to eliminate duplicates Z: 37 34.449 2.058 0.917 0.604 0.917 0.750 CB 1.437 37 residues pruned to eliminate duplicates Z: 24 17.444 2.070 0.552 0.383 0.957 0.565 CB 1.340 24 residues pruned to eliminate duplicates Z: 25 30.872 2.207 0.773 0.546 1.000 0.833 CB 1.540 25 residues pruned to eliminate duplicates Z: 27 23.095 2.104 0.639 0.469 0.885 0.654 CB 1.531 27 residues pruned to eliminate duplicates Z: 30 23.326 2.052 0.676 0.466 0.897 0.690 CB 1.454 30 residues pruned to eliminate duplicates Z: 26 24.767 2.109 0.709 0.545 0.880 0.600 CB 1.494 26 residues pruned to eliminate duplicates Z: 18 18.978 2.095 0.805 0.457 0.882 0.588 CB 1.442 18 residues pruned to eliminate duplicates Z: 29 22.537 2.088 0.595 0.474 0.893 0.643 CB 1.471 29 residues pruned to eliminate duplicates Z: 54 28.930 2.042 0.681 0.495 0.868 0.623 CB 1.341 54 residues pruned to eliminate duplicates Z: 27 23.055 2.121 0.693 0.502 0.885 0.654 CB 1.420 27 residues pruned to eliminate duplicates Z: 44 33.340 2.101 0.758 0.576 0.884 0.698 CB 1.447 44 residues pruned to eliminate duplicates Z: 55 35.990 2.084 0.755 0.545 0.889 0.667 CB 1.441 55 residues pruned to eliminate duplicates Z: 31 19.649 2.045 0.639 0.488 0.800 0.600 CB 1.354 31 residues pruned to eliminate duplicates Z: 45 33.406 2.075 0.782 0.559 0.932 0.636 CB 1.380 45 residues pruned to eliminate duplicates Z: 54 32.044 2.091 0.695 0.513 0.906 0.623 CB 1.353 54 residues pruned to eliminate duplicates Z: 32 29.884 2.114 0.808 0.545 0.935 0.548 CB 1.436 32 residues pruned to eliminate duplicates Z: 45 34.205 2.097 0.811 0.565 0.909 0.682 CB 1.402 45 residues pruned to eliminate duplicates Z: 33 24.029 2.028 0.602 0.539 0.938 0.625 CA 1.342 33 residues pruned to eliminate duplicates Z: 45 31.947 2.077 0.777 0.543 0.864 0.636 CB 1.448 45 residues pruned to eliminate duplicates Z: 44 34.007 2.101 0.877 0.552 0.860 0.651 CB 1.453 44 residues pruned to eliminate duplicates Z: 45 36.255 2.112 0.858 0.551 0.909 0.636 CB 1.458 45 residues pruned to eliminate duplicates Z: 30 27.387 2.038 0.829 0.577 0.966 0.517 CA 1.312 30 residues pruned to eliminate duplicates Z: 45 31.705 2.084 0.764 0.563 0.886 0.568 CB 1.380 45 residues pruned to eliminate duplicates Z: 55 35.529 2.079 0.810 0.517 0.926 0.574 CB 1.364 55 residues pruned to eliminate duplicates Z: 29 28.786 2.057 0.869 0.610 0.929 0.500 CB 1.372 29 residues pruned to eliminate duplicates Z: 27 28.459 2.074 0.800 0.649 0.962 0.577 CB 1.353 27 residues pruned to eliminate duplicates Z: 44 38.951 2.105 0.868 0.564 0.953 0.605 CB 1.490 44 residues pruned to eliminate duplicates Z: 58 34.014 2.052 0.682 0.513 0.947 0.526 CB 1.361 58 residues pruned to eliminate duplicates Z: 31 26.878 2.019 0.870 0.578 0.933 0.467 CB 1.292 31 residues pruned to eliminate duplicates Z: 45 30.561 2.078 0.787 0.559 0.864 0.636 CB 1.356 45 residues pruned to eliminate duplicates Z: 46 36.141 2.101 0.789 0.540 0.956 0.622 CB 1.442 46 residues pruned to eliminate duplicates Z: 45 31.285 2.073 0.721 0.526 0.932 0.614 CB 1.383 45 residues pruned to eliminate duplicates Z: 100 44.680 2.039 0.631 0.494 0.960 0.626 CB 1.415 100 residues pruned to eliminate duplicates Z: 55 40.162 2.138 0.751 0.546 0.981 0.667 CB 1.422 55 residues pruned to eliminate duplicates Z: 56 37.548 2.060 0.840 0.533 0.927 0.636 CB 1.396 56 residues pruned to eliminate duplicates Z: 57 34.839 2.082 0.713 0.508 0.911 0.571 CB 1.423 57 residues pruned to eliminate duplicates Z: 27 32.469 2.083 0.970 0.645 1.000 0.615 CB 1.356 27 residues pruned to eliminate duplicates Z: 56 36.544 2.119 0.771 0.505 0.927 0.600 CB 1.409 56 residues pruned to eliminate duplicates Z: 30 27.487 2.075 0.831 0.583 0.897 0.448 CB 1.383 30 residues pruned to eliminate duplicates Z: 73 34.524 1.970 0.692 0.499 0.931 0.556 CB 1.314 73 residues pruned to eliminate duplicates Z: 56 36.232 2.075 0.788 0.526 0.909 0.582 CB 1.412 56 residues pruned to eliminate duplicates Z: 27 17.494 1.894 0.442 0.498 0.923 0.769 CB 1.364 27 residues pruned to eliminate duplicates Z: 25 14.747 1.880 0.331 0.447 0.958 0.542 CB 1.325 25 residues pruned to eliminate duplicates Z: 27 14.574 1.887 0.357 0.418 0.923 0.615 CB 1.318 27 residues pruned to eliminate duplicates Z: 25 15.064 1.943 0.302 0.513 0.958 0.708 CB 1.252 25 residues pruned to eliminate duplicates Z: 26 11.537 1.833 0.197 0.475 0.880 0.600 CB 1.226 26 residues pruned to eliminate duplicates Z: 23 14.137 1.962 0.182 0.462 1.000 0.727 CB 1.350 23 residues pruned to eliminate duplicates Z: 62 24.021 1.897 0.563 0.429 0.885 0.607 CB 1.262 62 residues pruned to eliminate duplicates Z: 23 15.323 1.977 0.302 0.501 0.864 0.727 CB 1.468 23 residues pruned to eliminate duplicates Z: 27 13.998 1.892 0.315 0.492 0.885 0.692 CB 1.258 27 residues pruned to eliminate duplicates Z: 23 17.122 2.032 0.378 0.548 0.864 0.682 CA 1.440 23 residues pruned to eliminate duplicates Z: 24 17.304 1.955 0.249 0.559 0.957 0.739 CB 1.459 24 residues pruned to eliminate duplicates Z: 25 17.769 1.922 0.487 0.593 0.917 0.750 CB 1.267 25 residues pruned to eliminate duplicates Z: 20 17.153 2.027 0.394 0.550 0.947 0.737 CA 1.400 20 residues pruned to eliminate duplicates Z: 23 20.285 2.002 0.433 0.598 0.955 0.864 CB 1.439 23 residues pruned to eliminate duplicates Z: 18 14.757 1.975 0.320 0.556 0.882 0.824 CA 1.474 18 residues pruned to eliminate duplicates Z: 73 31.812 1.971 0.654 0.487 0.903 0.542 CB 1.290 73 residues pruned to eliminate duplicates Z: 55 30.135 1.958 0.560 0.524 0.963 0.648 CB 1.361 58 residues pruned to eliminate duplicates Z: 10 14.091 2.053 0.270 0.808 1.000 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 28 19.096 1.982 0.445 0.546 0.926 0.741 CB 1.324 28 residues pruned to eliminate duplicates Z: 18 15.664 2.016 0.351 0.579 0.941 0.824 CB 1.374 18 residues pruned to eliminate duplicates Z: 109 40.140 1.993 0.654 0.475 0.926 0.565 CB 1.298 109 residues pruned to eliminate duplicates Z: 24 18.411 1.941 0.428 0.576 0.913 0.739 CB 1.411 24 residues pruned to eliminate duplicates Z: 51 27.382 1.874 0.594 0.490 0.920 0.640 CB 1.423 51 residues pruned to eliminate duplicates Z: 25 18.550 1.922 0.460 0.571 0.958 0.792 CB 1.315 25 residues pruned to eliminate duplicates Z: 47 28.224 1.953 0.602 0.585 0.891 0.674 CB 1.375 47 residues pruned to eliminate duplicates Z: 62 27.211 1.949 0.467 0.501 0.902 0.639 CB 1.350 62 residues pruned to eliminate duplicates Z: 23 18.059 1.963 0.619 0.489 0.909 0.591 CB 1.347 23 residues pruned to eliminate duplicates Z: 46 27.056 1.953 0.602 0.553 0.911 0.667 CB 1.344 46 residues pruned to eliminate duplicates Z: 30 20.488 1.890 0.740 0.456 0.897 0.621 CB 1.351 30 residues pruned to eliminate duplicates Z: 45 30.937 1.991 0.677 0.547 0.955 0.636 CB 1.398 45 residues pruned to eliminate duplicates Z: 109 43.882 2.014 0.665 0.510 0.907 0.602 CB 1.375 109 residues pruned to eliminate duplicates Z: 54 30.432 1.933 0.653 0.531 0.925 0.660 CB 1.372 54 residues pruned to eliminate duplicates Z: 10 7.494 1.729 0.700 0.425 0.778 0.444 CB 1.181 10 residues pruned to eliminate duplicates Z: 30 18.518 1.923 0.776 0.422 0.862 0.517 CB 1.267 30 residues pruned to eliminate duplicates Z: 25 20.275 1.913 0.963 0.495 0.833 0.583 CB 1.329 25 residues pruned to eliminate duplicates Z: 28 17.800 1.944 0.763 0.398 0.815 0.481 CB 1.366 28 residues pruned to eliminate duplicates Z: 30 20.200 1.900 0.722 0.456 0.897 0.621 CB 1.338 30 residues pruned to eliminate duplicates Z: 29 16.654 1.942 0.497 0.424 0.893 0.571 CB 1.311 29 residues pruned to eliminate duplicates Z: 83 36.553 1.960 0.674 0.534 0.927 0.659 CB 1.284 83 residues pruned to eliminate duplicates Z: 54 26.310 1.948 0.553 0.516 0.887 0.642 CB 1.326 54 residues pruned to eliminate duplicates Z: 46 28.340 1.975 0.701 0.480 0.911 0.578 CB 1.408 46 residues pruned to eliminate duplicates Z: 29 20.009 1.930 0.643 0.473 0.929 0.679 CB 1.319 29 residues pruned to eliminate duplicates Z: 37 21.101 1.928 0.616 0.427 0.917 0.556 CB 1.329 35 residues pruned to eliminate duplicates Z: 8 6.473 1.505 0.335 0.551 1.000 0.857 CA 1.159 8 residues pruned to eliminate duplicates Z: 36 18.445 1.950 0.491 0.461 0.886 0.571 CB 1.260 36 residues pruned to eliminate duplicates Z: 38 20.316 1.875 0.574 0.488 0.919 0.541 CB 1.246 37 residues pruned to eliminate duplicates Z: 7 7.707 1.687 0.716 0.482 1.000 0.500 CA 1.108 7 residues pruned to eliminate duplicates Z: 10 8.870 1.883 0.361 0.545 0.889 0.667 CB 1.242 12 residues pruned to eliminate duplicates Z: 6 6.062 1.298 0.786 0.813 1.000 0.800 CA 0.891 4 residues pruned to eliminate duplicates Z: 6 7.087 1.400 0.828 0.741 1.000 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 9 10.696 1.876 0.467 0.501 1.000 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 32 23.469 1.940 0.656 0.449 1.000 0.645 CB 1.382 32 residues pruned to eliminate duplicates Z: 34 18.611 1.891 0.550 0.410 0.909 0.545 CB 1.337 34 residues pruned to eliminate duplicates Z: 33 23.056 1.958 0.744 0.431 0.906 0.656 CB 1.414 33 residues pruned to eliminate duplicates Z: 23 27.821 2.059 0.946 0.508 0.955 0.818 CB 1.539 23 residues pruned to eliminate duplicates Z: 38 22.617 1.996 0.638 0.465 0.892 0.622 CB 1.322 38 residues pruned to eliminate duplicates Z: 30 24.340 1.977 0.847 0.471 0.897 0.724 CB 1.421 30 residues pruned to eliminate duplicates Z: 22 28.005 2.181 0.718 0.633 0.952 0.667 CA 1.511 22 residues pruned to eliminate duplicates Z: 22 33.511 2.241 0.821 0.650 1.000 0.810 CA 1.558 22 residues pruned to eliminate duplicates Z: 23 27.243 2.149 0.809 0.595 0.909 0.773 CA 1.500 23 residues pruned to eliminate duplicates Z: 21 32.196 2.264 0.713 0.661 1.000 0.800 CA 1.599 21 residues pruned to eliminate duplicates Z: 22 28.523 2.191 0.892 0.601 0.905 0.810 CA 1.508 22 residues pruned to eliminate duplicates Z: 22 29.452 2.209 0.704 0.636 0.952 0.810 CA 1.578 22 residues pruned to eliminate duplicates Z: 23 31.258 2.133 1.037 0.603 0.909 0.636 CA 1.529 23 residues pruned to eliminate duplicates Z: 21 31.652 2.261 0.711 0.660 1.000 0.750 CA 1.576 21 residues pruned to eliminate duplicates Z: 22 31.385 2.215 0.781 0.653 0.952 0.857 CA 1.581 22 residues pruned to eliminate duplicates Z: 21 32.309 2.268 0.771 0.620 0.950 0.800 CA 1.690 21 residues pruned to eliminate duplicates Z: 21 33.880 2.262 0.893 0.650 0.950 0.800 CA 1.619 22 residues pruned to eliminate duplicates Z: 11 20.313 2.217 0.517 0.660 1.000 0.600 CA 1.646 11 residues pruned to eliminate duplicates Z: 16 26.075 2.263 0.670 0.575 0.933 0.867 CA 1.776 16 residues pruned to eliminate duplicates Z: 17 24.118 2.202 0.606 0.575 0.938 0.812 CA 1.692 17 residues pruned to eliminate duplicates Z: 19 21.124 1.948 0.656 0.500 1.000 0.778 CA 1.543 19 residues pruned to eliminate duplicates Z: 22 32.401 2.218 0.935 0.633 0.952 0.714 CA 1.527 16 residues pruned to eliminate duplicates Z: 10 19.342 2.097 0.838 0.793 0.889 0.444 CA 1.456 Z: 10 17.108 1.995 0.657 0.783 0.889 0.667 CB 1.513 Z: 11 14.609 1.874 0.637 0.766 0.800 0.600 CB 1.488 10 residues pruned to eliminate duplicates Z: 6 3.353 1.899 -0.102 0.475 0.800 0.600 CB 1.128 Z: 8 3.772 1.456 0.286 0.537 0.857 0.429 CB 0.857 7 residues pruned to eliminate duplicates Z: 6 3.192 1.787 0.262 0.739 0.800 0.400 CB 0.638 6 residues pruned to eliminate duplicates Z: 31 27.262 2.095 0.805 0.500 0.900 0.600 CB 1.463 31 residues pruned to eliminate duplicates Z: 62 34.486 2.044 0.726 0.484 0.902 0.672 CB 1.411 62 residues pruned to eliminate duplicates Z: 42 21.877 1.918 0.713 0.411 0.927 0.610 CB 1.231 42 residues pruned to eliminate duplicates Z: 61 33.425 2.024 0.709 0.490 0.883 0.633 CB 1.426 61 residues pruned to eliminate duplicates Z: 32 24.253 1.970 0.877 0.473 0.903 0.645 CB 1.340 32 residues pruned to eliminate duplicates Z: 35 22.326 1.994 0.615 0.487 0.941 0.588 CB 1.281 35 residues pruned to eliminate duplicates Z: 20 22.184 2.024 0.953 0.424 0.947 0.526 CB 1.471 20 residues pruned to eliminate duplicates Z: 23 25.547 2.065 0.809 0.482 0.955 0.591 CB 1.555 23 residues pruned to eliminate duplicates Z: 18 24.047 2.108 0.877 0.451 0.882 0.588 CB 1.756 18 residues pruned to eliminate duplicates Z: 42 21.906 1.910 0.598 0.458 0.902 0.537 CB 1.296 42 residues pruned to eliminate duplicates Z: 18 19.248 2.010 0.605 0.455 0.941 0.471 CA 1.611 18 residues pruned to eliminate duplicates Z: 54 34.614 2.042 0.811 0.515 0.925 0.679 CB 1.371 54 residues pruned to eliminate duplicates Z: 31 25.917 1.964 0.860 0.507 0.933 0.633 CB 1.378 31 residues pruned to eliminate duplicates Z: 30 20.913 2.005 0.679 0.391 0.897 0.586 CB 1.443 30 residues pruned to eliminate duplicates Z: 30 29.012 2.016 0.825 0.511 1.000 0.759 CB 1.449 30 residues pruned to eliminate duplicates Z: 37 20.486 2.001 0.592 0.421 0.889 0.556 CB 1.309 37 residues pruned to eliminate duplicates Z: 32 20.063 1.919 0.557 0.435 0.935 0.645 CB 1.379 32 residues pruned to eliminate duplicates Z: 39 24.253 1.990 0.719 0.477 0.921 0.526 CB 1.277 39 residues pruned to eliminate duplicates Z: 40 21.466 1.944 0.655 0.452 0.897 0.590 CB 1.251 40 residues pruned to eliminate duplicates Z: 9 7.097 1.666 0.601 0.595 0.875 0.625 CB 0.982 246 residues left after pruning, divided into chains as follows: A: 22 B: 45 C: 120 D: 50 E: 9 CC for partial structure against native data = 43.29 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.400, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1207 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 27.246 2.079 0.883 0.617 0.926 0.704 CB 1.296 B: 34 27.355 1.980 0.975 0.584 0.879 0.606 CB 1.279 28 residues pruned to eliminate duplicates C: 17 13.687 2.174 0.375 0.443 0.875 0.625 CB 1.387 D: 6 14.784 1.949 1.047 0.688 0.800 0.800 O 1.743 7 residues pruned to eliminate duplicates E: 29 24.000 2.018 0.872 0.574 0.929 0.571 CB 1.204 29 residues pruned to eliminate duplicates F: 33 30.416 2.082 0.628 0.598 0.969 0.688 CB 1.491 G: 18 25.317 2.127 0.902 0.507 0.882 0.647 CA 1.708 H: 24 19.863 2.062 0.466 0.571 0.870 0.739 CB 1.471 6 residues pruned to eliminate duplicates I: 13 16.581 2.013 0.830 0.472 0.917 0.750 CA 1.459 13 residues pruned to eliminate duplicates J: 27 29.633 2.053 0.917 0.668 0.962 0.500 CB 1.315 27 residues pruned to eliminate duplicates K: 21 17.901 1.968 0.299 0.610 0.950 0.800 CB 1.484 L: 44 39.654 2.092 0.759 0.628 0.953 0.698 CA 1.528 33 residues pruned to eliminate duplicates M: 31 34.381 2.053 0.806 0.631 0.967 0.667 CA 1.549 31 residues pruned to eliminate duplicates N: 10 16.599 2.029 0.469 0.887 1.000 0.778 CA 1.339 O: 10 17.226 2.036 0.352 0.902 1.000 1.000 CA 1.487 9 residues pruned to eliminate duplicates P: 32 20.072 1.973 0.491 0.445 1.000 0.581 CB 1.297 Q: 6 10.726 1.820 0.446 0.809 1.000 0.800 CB 1.392 6 residues pruned to eliminate duplicates R: 56 33.409 2.077 0.852 0.539 0.855 0.636 CB 1.318 44 residues pruned to eliminate duplicates S: 18 17.557 2.072 0.604 0.503 0.882 0.529 CB 1.449 18 residues pruned to eliminate duplicates T: 44 34.737 2.031 0.649 0.574 0.953 0.744 CB 1.545 44 residues pruned to eliminate duplicates U: 10 17.351 2.022 0.584 0.857 1.000 0.667 CA 1.331 10 residues pruned to eliminate duplicates V: 25 21.008 2.115 0.500 0.514 0.958 0.667 CB 1.391 25 residues pruned to eliminate duplicates W: 25 25.315 2.047 0.725 0.481 1.000 0.625 CB 1.492 18 residues pruned to eliminate duplicates X: 12 16.530 2.104 0.536 0.649 0.909 0.545 CA 1.477 12 residues pruned to eliminate duplicates Y: 10 17.855 2.027 0.523 0.874 1.000 0.778 CA 1.402 10 residues pruned to eliminate duplicates Z: 20 16.873 1.865 0.880 0.456 0.895 0.474 CB 1.291 20 residues pruned to eliminate duplicates Z: 15 20.412 2.132 0.544 0.573 0.929 0.714 CB 1.662 10 residues pruned to eliminate duplicates Z: 23 26.564 2.081 0.837 0.463 0.955 0.591 CB 1.612 23 residues pruned to eliminate duplicates Z: 32 31.606 2.010 0.692 0.629 1.000 0.581 CA 1.478 32 residues pruned to eliminate duplicates Z: 9 17.614 1.958 0.898 0.928 1.000 0.875 CA 1.174 9 residues pruned to eliminate duplicates Z: 18 25.682 2.070 0.761 0.613 0.941 0.765 CA 1.631 18 residues pruned to eliminate duplicates Z: 25 19.717 2.005 0.438 0.592 0.917 0.750 CB 1.395 24 residues pruned to eliminate duplicates Z: 23 26.272 2.095 0.791 0.587 0.909 0.818 CA 1.511 16 residues pruned to eliminate duplicates Z: 22 27.591 2.115 0.864 0.477 0.952 0.714 CB 1.642 23 residues pruned to eliminate duplicates Z: 10 9.198 1.964 0.268 0.859 0.667 0.556 CB 1.358 10 residues pruned to eliminate duplicates Z: 10 18.169 1.953 0.710 0.901 1.000 0.667 CA 1.295 10 residues pruned to eliminate duplicates Z: 16 17.333 1.942 0.554 0.529 0.867 0.667 CA 1.663 16 residues pruned to eliminate duplicates Z: 9 11.657 2.066 0.121 0.802 1.000 0.500 CB 1.368 9 residues pruned to eliminate duplicates Z: 22 17.526 1.914 0.286 0.665 0.952 0.810 CB 1.400 22 residues pruned to eliminate duplicates Z: 23 28.204 2.088 0.895 0.489 0.955 0.727 CB 1.610 24 residues pruned to eliminate duplicates Z: 12 14.427 1.839 0.261 0.840 1.000 0.636 CB 1.400 12 residues pruned to eliminate duplicates Z: 9 19.391 2.099 0.486 0.912 1.000 0.500 CA 1.556 9 residues pruned to eliminate duplicates Z: 90 37.894 1.982 0.594 0.521 0.921 0.663 CB 1.351 84 residues pruned to eliminate duplicates Z: 42 24.329 2.041 0.569 0.454 0.878 0.585 CB 1.416 42 residues pruned to eliminate duplicates Z: 27 17.878 1.979 0.460 0.509 0.885 0.692 CB 1.360 27 residues pruned to eliminate duplicates Z: 37 28.400 2.056 0.655 0.504 0.944 0.667 CA 1.468 39 residues pruned to eliminate duplicates Z: 12 10.574 1.971 0.472 0.417 1.000 0.636 CB 1.198 12 residues pruned to eliminate duplicates Z: 33 23.540 1.986 0.610 0.506 0.938 0.562 CB 1.379 32 residues pruned to eliminate duplicates Z: 46 25.893 1.938 0.529 0.511 0.889 0.667 CB 1.449 46 residues pruned to eliminate duplicates Z: 20 16.597 1.905 0.238 0.677 0.947 0.842 CA 1.447 20 residues pruned to eliminate duplicates Z: 9 14.696 1.867 0.922 0.919 1.000 1.000 CA 1.020 9 residues pruned to eliminate duplicates Z: 10 17.064 2.006 0.555 0.896 1.000 0.444 CA 1.306 10 residues pruned to eliminate duplicates Z: 12 12.331 1.952 0.434 0.637 0.818 0.636 CB 1.427 10 residues pruned to eliminate duplicates Z: 30 25.177 1.970 0.591 0.610 0.931 0.655 CB 1.443 29 residues pruned to eliminate duplicates Z: 20 18.901 2.034 0.672 0.544 1.000 0.579 CB 1.221 20 residues pruned to eliminate duplicates Z: 8 14.588 2.079 0.535 0.619 1.000 1.000 CA 1.545 8 residues pruned to eliminate duplicates Z: 12 12.902 1.846 0.108 0.869 1.000 0.727 CB 1.389 12 residues pruned to eliminate duplicates Z: 11 14.479 1.923 0.070 0.902 1.000 0.900 CB 1.587 11 residues pruned to eliminate duplicates Z: 15 20.645 2.098 0.652 0.543 0.929 0.786 CB 1.644 15 residues pruned to eliminate duplicates Z: 8 12.120 2.227 0.417 0.905 0.857 0.571 CB 1.205 8 residues pruned to eliminate duplicates Z: 24 24.252 2.002 0.716 0.530 1.000 0.652 CB 1.429 24 residues pruned to eliminate duplicates Z: 23 22.889 1.910 0.785 0.544 0.955 0.727 CB 1.436 32 residues pruned to eliminate duplicates Z: 9 13.491 1.896 0.972 0.908 0.875 0.875 CB 1.035 9 residues pruned to eliminate duplicates Z: 6 2.033 1.333 0.534 0.552 0.800 0.600 CB 0.528 Z: 15 21.990 2.172 0.563 0.559 1.000 0.643 CB 1.635 15 residues pruned to eliminate duplicates Z: 33 28.719 2.058 0.602 0.554 0.969 0.688 CA 1.508 33 residues pruned to eliminate duplicates Z: 26 24.291 2.037 0.700 0.518 0.960 0.640 CA 1.436 26 residues pruned to eliminate duplicates Z: 23 25.799 2.085 0.799 0.513 0.955 0.591 CB 1.516 23 residues pruned to eliminate duplicates Z: 27 22.312 2.089 0.679 0.512 0.885 0.615 CB 1.394 27 residues pruned to eliminate duplicates Z: 10 3.527 1.642 0.089 0.338 0.889 0.556 CB 0.883 Z: 7 5.277 1.530 0.397 0.768 1.000 0.833 CB 0.795 7 residues pruned to eliminate duplicates Z: 31 24.954 2.005 0.674 0.484 0.967 0.567 CB 1.426 31 residues pruned to eliminate duplicates Z: 30 23.695 2.022 0.734 0.558 0.931 0.586 CB 1.274 30 residues pruned to eliminate duplicates Z: 45 34.308 2.039 0.675 0.579 0.977 0.659 CA 1.437 45 residues pruned to eliminate duplicates Z: 11 11.658 1.871 -0.067 0.898 1.000 0.800 CA 1.510 11 residues pruned to eliminate duplicates Z: 14 24.424 2.211 0.794 0.592 0.923 0.769 CA 1.694 14 residues pruned to eliminate duplicates Z: 10 19.135 2.024 0.728 0.894 0.889 0.444 CB 1.472 10 residues pruned to eliminate duplicates Z: 17 22.429 2.031 0.736 0.573 1.000 0.562 CA 1.483 16 residues pruned to eliminate duplicates Z: 10 11.590 1.955 0.215 0.863 1.000 0.889 CA 1.194 10 residues pruned to eliminate duplicates Z: 10 10.896 1.906 -0.113 0.894 1.000 0.778 CA 1.542 10 residues pruned to eliminate duplicates Z: 9 6.978 1.922 1.032 0.344 0.625 0.375 CA 1.199 9 residues pruned to eliminate duplicates Z: 21 15.975 1.809 0.323 0.608 0.950 0.600 CA 1.418 21 residues pruned to eliminate duplicates Z: 18 9.728 1.792 0.396 0.497 0.824 0.647 CB 1.149 9 residues pruned to eliminate duplicates Z: 9 17.692 1.941 0.914 0.906 1.000 1.000 CB 1.197 9 residues pruned to eliminate duplicates Z: 46 31.531 2.084 0.529 0.534 0.956 0.489 CB 1.493 46 residues pruned to eliminate duplicates Z: 27 26.344 2.082 0.695 0.524 0.962 0.692 CB 1.487 27 residues pruned to eliminate duplicates Z: 11 13.728 2.071 0.257 0.684 1.000 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 6 3.175 1.799 0.175 0.518 0.600 0.600 O 1.100 Z: 17 12.162 1.881 0.424 0.516 0.938 0.625 CB 1.192 17 residues pruned to eliminate duplicates Z: 6 5.129 1.744 0.660 0.493 1.000 0.600 CB 0.798 Z: 12 13.403 1.809 0.606 0.843 1.000 0.727 CA 1.036 12 residues pruned to eliminate duplicates Z: 11 15.980 2.173 0.459 0.678 0.900 0.900 CA 1.503 11 residues pruned to eliminate duplicates Z: 11 19.399 1.877 0.734 0.898 1.000 0.400 CA 1.348 11 residues pruned to eliminate duplicates Z: 22 20.912 1.953 0.729 0.543 0.952 0.571 CB 1.361 22 residues pruned to eliminate duplicates Z: 21 16.551 1.923 0.248 0.664 0.950 0.650 CB 1.394 21 residues pruned to eliminate duplicates Z: 13 16.122 1.799 0.588 0.643 1.000 0.750 N 1.425 13 residues pruned to eliminate duplicates Z: 7 3.033 1.468 0.351 0.523 0.833 0.667 C 0.733 Z: 7 4.462 1.429 0.450 0.719 0.667 0.333 N 1.082 7 residues pruned to eliminate duplicates Z: 31 23.415 1.960 0.634 0.486 1.000 0.533 CB 1.355 31 residues pruned to eliminate duplicates Z: 9 11.991 2.224 0.064 0.832 1.000 0.875 CB 1.345 9 residues pruned to eliminate duplicates Z: 9 14.700 2.165 0.326 0.877 1.000 0.500 CB 1.314 9 residues pruned to eliminate duplicates Z: 39 29.029 2.064 0.627 0.514 0.947 0.605 CB 1.461 39 residues pruned to eliminate duplicates Z: 11 12.663 1.707 0.648 0.623 1.000 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 42 20.442 1.806 0.596 0.448 0.927 0.512 CB 1.260 41 residues pruned to eliminate duplicates Z: 8 8.988 1.730 0.632 0.652 1.000 0.571 CA 1.044 8 residues pruned to eliminate duplicates Z: 31 33.331 2.075 0.676 0.637 1.000 0.767 CA 1.539 31 residues pruned to eliminate duplicates Z: 45 36.069 2.092 0.760 0.576 0.955 0.750 CB 1.437 45 residues pruned to eliminate duplicates Z: 23 21.356 2.052 0.452 0.611 0.909 0.864 CB 1.513 23 residues pruned to eliminate duplicates Z: 10 14.322 1.738 1.040 0.807 1.000 0.444 CB 1.030 10 residues pruned to eliminate duplicates Z: 9 6.986 1.830 0.315 0.437 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 25 24.732 1.991 0.892 0.525 0.917 0.583 CA 1.427 25 residues pruned to eliminate duplicates Z: 34 28.685 2.054 0.663 0.548 0.970 0.727 CB 1.438 34 residues pruned to eliminate duplicates Z: 17 9.237 1.652 0.387 0.467 0.938 0.812 CB 1.112 Z: 12 14.208 1.767 0.636 0.893 0.909 0.909 CA 1.170 12 residues pruned to eliminate duplicates Z: 6 5.270 1.911 -0.251 0.679 1.000 0.600 CB 1.397 6 residues pruned to eliminate duplicates Z: 28 26.126 1.960 0.906 0.526 0.926 0.778 CB 1.416 39 residues pruned to eliminate duplicates Z: 25 20.721 1.996 0.570 0.426 0.958 0.625 CB 1.521 25 residues pruned to eliminate duplicates Z: 27 25.012 2.039 0.623 0.583 0.962 0.615 CB 1.424 27 residues pruned to eliminate duplicates Z: 45 38.891 2.077 0.709 0.591 0.977 0.682 CB 1.549 45 residues pruned to eliminate duplicates Z: 8 2.654 1.558 0.094 0.336 0.857 0.571 CB 0.822 9 residues pruned to eliminate duplicates Z: 9 8.641 1.730 0.914 0.864 0.875 0.875 CB 0.773 9 residues pruned to eliminate duplicates Z: 26 22.423 1.973 0.800 0.596 0.960 0.720 CB 1.200 26 residues pruned to eliminate duplicates Z: 40 18.963 1.819 0.537 0.485 0.872 0.564 CB 1.265 40 residues pruned to eliminate duplicates Z: 12 7.138 1.733 0.225 0.433 0.909 0.545 CB 1.195 13 residues pruned to eliminate duplicates Z: 9 12.485 1.905 0.693 0.921 1.000 1.000 CA 0.963 9 residues pruned to eliminate duplicates Z: 7 4.890 1.707 -0.103 0.748 0.833 0.833 N 1.253 Z: 10 9.432 1.563 0.733 0.630 0.889 0.778 CB 1.156 10 residues pruned to eliminate duplicates Z: 11 12.683 1.879 0.197 0.872 0.900 0.700 CB 1.444 11 residues pruned to eliminate duplicates Z: 32 23.470 1.946 0.798 0.516 0.871 0.581 CB 1.361 32 residues pruned to eliminate duplicates Z: 23 13.402 1.759 0.587 0.465 0.864 0.591 CB 1.228 23 residues pruned to eliminate duplicates Z: 28 27.975 2.079 0.631 0.583 1.000 0.630 CB 1.467 28 residues pruned to eliminate duplicates Z: 21 19.104 1.949 0.531 0.658 0.900 0.600 CB 1.374 21 residues pruned to eliminate duplicates Z: 7 9.635 1.772 0.661 0.642 1.000 0.667 CA 1.170 Z: 26 22.743 2.123 0.492 0.513 0.920 0.760 CB 1.541 26 residues pruned to eliminate duplicates Z: 6 2.489 1.474 -0.086 0.666 0.800 0.800 CB 0.886 5 residues pruned to eliminate duplicates Z: 54 28.471 1.962 0.652 0.527 0.830 0.642 CB 1.416 54 residues pruned to eliminate duplicates Z: 15 12.933 1.753 0.766 0.656 0.786 0.714 CB 1.229 15 residues pruned to eliminate duplicates Z: 7 4.508 1.611 0.359 0.527 0.833 0.667 CB 0.982 5 residues pruned to eliminate duplicates Z: 10 16.562 2.001 0.542 0.901 1.000 0.667 CA 1.277 10 residues pruned to eliminate duplicates Z: 27 16.916 1.937 0.397 0.490 0.885 0.808 CB 1.400 27 residues pruned to eliminate duplicates Z: 7 5.158 1.618 0.646 0.655 0.833 0.833 CB 0.822 10 residues pruned to eliminate duplicates Z: 9 15.706 2.004 0.668 0.846 0.875 0.625 CA 1.410 9 residues pruned to eliminate duplicates Z: 24 20.575 1.892 0.800 0.697 0.913 0.478 CA 1.152 24 residues pruned to eliminate duplicates Z: 33 19.557 1.914 0.521 0.443 0.938 0.688 CB 1.343 33 residues pruned to eliminate duplicates Z: 14 13.111 1.806 0.913 0.442 0.923 0.615 CB 1.210 14 residues pruned to eliminate duplicates Z: 10 16.608 1.794 1.028 0.893 1.000 0.889 CB 1.093 10 residues pruned to eliminate duplicates Z: 7 9.266 1.832 0.474 0.775 0.833 0.833 CA 1.318 7 residues pruned to eliminate duplicates Z: 24 21.273 1.912 0.816 0.511 0.913 0.739 CB 1.384 24 residues pruned to eliminate duplicates Z: 11 17.223 2.127 0.656 0.717 0.900 0.800 CB 1.412 11 residues pruned to eliminate duplicates Z: 9 10.233 1.875 0.639 0.793 1.000 0.500 CB 0.911 9 residues pruned to eliminate duplicates Z: 28 18.024 2.090 0.491 0.498 0.815 0.593 CB 1.370 28 residues pruned to eliminate duplicates Z: 15 20.637 2.094 0.672 0.550 0.929 0.786 CB 1.615 15 residues pruned to eliminate duplicates Z: 9 12.813 2.185 0.053 0.866 1.000 0.750 CB 1.442 9 residues pruned to eliminate duplicates Z: 12 13.281 1.811 0.578 0.680 0.909 0.636 CB 1.306 12 residues pruned to eliminate duplicates Z: 7 4.421 1.435 0.213 0.534 1.000 0.500 CA 1.002 Z: 25 26.082 2.056 0.615 0.587 1.000 0.708 CA 1.474 25 residues pruned to eliminate duplicates Z: 23 26.016 2.149 0.643 0.571 1.000 0.773 CB 1.467 23 residues pruned to eliminate duplicates Z: 12 14.155 1.778 0.494 0.843 0.909 0.545 CB 1.316 12 residues pruned to eliminate duplicates Z: 17 15.466 2.077 0.541 0.564 0.875 0.688 CB 1.297 17 residues pruned to eliminate duplicates Z: 14 6.495 1.668 0.229 0.371 0.923 0.462 CB 1.092 5 residues pruned to eliminate duplicates Z: 31 29.373 2.039 0.649 0.564 0.967 0.600 CB 1.551 31 residues pruned to eliminate duplicates Z: 14 11.181 1.784 0.644 0.556 0.923 0.615 CB 1.085 14 residues pruned to eliminate duplicates Z: 34 23.328 2.065 0.618 0.483 0.909 0.576 CB 1.360 34 residues pruned to eliminate duplicates Z: 36 20.215 1.965 0.534 0.497 0.886 0.629 CB 1.284 36 residues pruned to eliminate duplicates Z: 11 7.424 1.768 0.140 0.468 0.900 0.500 CB 1.336 11 residues pruned to eliminate duplicates Z: 8 5.959 1.533 0.367 0.520 1.000 0.571 CA 1.054 Z: 9 12.601 2.017 0.227 0.912 1.000 1.000 CA 1.275 9 residues pruned to eliminate duplicates Z: 22 13.175 1.741 0.459 0.495 0.905 0.571 CB 1.257 19 residues pruned to eliminate duplicates Z: 14 14.183 1.691 0.555 0.629 0.923 0.846 CB 1.435 14 residues pruned to eliminate duplicates Z: 47 34.832 2.092 0.588 0.555 0.978 0.717 CA 1.499 47 residues pruned to eliminate duplicates Z: 25 25.935 2.101 0.694 0.476 0.958 0.708 CB 1.589 25 residues pruned to eliminate duplicates Z: 7 7.243 1.810 0.237 0.663 1.000 1.000 CB 1.136 Z: 8 4.984 1.722 0.400 0.386 0.857 0.714 CA 1.029 8 residues pruned to eliminate duplicates Z: 8 2.600 1.541 0.625 0.303 0.571 0.429 CB 0.856 Z: 27 21.699 1.875 0.550 0.590 0.923 0.692 CB 1.455 27 residues pruned to eliminate duplicates Z: 31 31.897 2.059 0.657 0.611 0.967 0.667 CB 1.590 31 residues pruned to eliminate duplicates Z: 9 11.488 1.845 0.653 0.834 1.000 0.625 CA 0.998 9 residues pruned to eliminate duplicates Z: 26 18.698 1.889 0.524 0.500 0.920 0.560 CA 1.412 26 residues pruned to eliminate duplicates Z: 6 4.195 1.445 0.163 0.752 1.000 0.600 CB 0.891 6 residues pruned to eliminate duplicates Z: 6 2.175 1.537 0.349 0.336 0.800 0.600 CB 0.701 6 residues pruned to eliminate duplicates Z: 39 19.270 1.869 0.495 0.446 0.921 0.553 CB 1.284 39 residues pruned to eliminate duplicates Z: 11 8.137 1.824 0.320 0.636 0.800 0.700 CB 1.176 12 residues pruned to eliminate duplicates Z: 11 11.733 1.853 0.751 0.850 1.000 0.800 CA 0.847 11 residues pruned to eliminate duplicates Z: 18 20.200 2.000 0.803 0.504 0.941 0.647 CB 1.438 18 residues pruned to eliminate duplicates Z: 9 14.697 1.999 0.439 0.898 1.000 0.875 CA 1.292 9 residues pruned to eliminate duplicates 6 0.819 1.610 0.442 0.258 1.000 0.800 CB 0.208 ? Z: 9 15.958 1.929 0.984 0.897 1.000 0.375 CB 1.055 9 residues pruned to eliminate duplicates Z: 14 20.286 2.097 0.594 0.592 1.000 0.692 CA 1.541 14 residues pruned to eliminate duplicates Z: 8 3.808 1.535 0.572 0.394 0.714 0.429 CA 0.934 8 residues pruned to eliminate duplicates Z: 10 16.563 1.973 0.497 0.778 0.889 0.778 CB 1.645 10 residues pruned to eliminate duplicates Z: 10 18.350 2.009 0.592 0.913 1.000 0.333 CB 1.354 10 residues pruned to eliminate duplicates Z: 8 4.483 1.714 -0.182 0.397 1.000 0.714 CB 1.348 Z: 15 12.979 1.975 0.468 0.547 0.857 0.714 CB 1.333 15 residues pruned to eliminate duplicates Z: 8 5.319 1.735 0.764 0.445 0.714 0.571 N 0.973 8 residues pruned to eliminate duplicates Z: 49 31.642 2.011 0.540 0.560 0.958 0.583 CA 1.452 49 residues pruned to eliminate duplicates Z: 10 16.288 2.073 0.436 0.912 1.000 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 6 4.364 1.862 0.183 0.452 0.800 0.800 CB 1.164 Z: 32 20.893 1.945 0.666 0.393 0.903 0.645 CB 1.435 32 residues pruned to eliminate duplicates Z: 8 10.534 1.668 1.422 0.582 0.857 0.714 CA 1.063 8 residues pruned to eliminate duplicates Z: 15 8.683 1.852 0.252 0.502 0.857 0.429 CB 1.165 15 residues pruned to eliminate duplicates Z: 13 16.285 1.882 0.614 0.540 1.000 0.750 CA 1.488 13 residues pruned to eliminate duplicates Z: 7 7.504 1.393 0.733 0.846 1.000 0.833 CA 0.943 7 residues pruned to eliminate duplicates Z: 11 13.640 1.800 0.485 0.625 1.000 0.800 N 1.435 11 residues pruned to eliminate duplicates Z: 19 11.879 1.647 0.603 0.523 0.889 0.444 CB 1.166 28 residues pruned to eliminate duplicates 7 1.064 1.114 0.122 0.360 0.667 0.333 N 0.606 ? Z: 10 13.563 2.122 0.579 0.479 1.000 0.667 CB 1.378 10 residues pruned to eliminate duplicates Z: 23 17.463 1.966 0.622 0.458 0.909 0.636 CB 1.341 23 residues pruned to eliminate duplicates Z: 42 26.279 1.981 0.676 0.414 0.927 0.512 CA 1.459 42 residues pruned to eliminate duplicates Z: 11 9.786 1.922 0.718 0.509 0.900 0.600 CB 1.031 11 residues pruned to eliminate duplicates Z: 25 16.038 1.947 0.377 0.525 0.875 0.708 CB 1.361 25 residues pruned to eliminate duplicates Z: 45 24.280 2.019 0.526 0.515 0.864 0.614 CB 1.356 45 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 11.580 1.779 -0.073 0.903 1.000 1.000 CA 1.509 12 residues pruned to eliminate duplicates Z: 13 12.149 1.779 0.076 0.792 1.000 0.833 CA 1.419 13 residues pruned to eliminate duplicates Z: 11 12.826 1.898 0.025 0.851 1.000 0.600 CA 1.544 11 residues pruned to eliminate duplicates Z: 12 13.575 1.852 0.207 0.773 1.000 0.364 CB 1.439 12 residues pruned to eliminate duplicates Z: 12 13.817 1.881 0.328 0.778 0.909 0.545 CB 1.435 12 residues pruned to eliminate duplicates Z: 13 13.717 1.868 0.263 0.726 1.000 0.500 CB 1.369 13 residues pruned to eliminate duplicates Z: 12 15.460 1.822 0.435 0.806 1.000 0.545 CB 1.365 12 residues pruned to eliminate duplicates Z: 7 11.721 1.722 0.527 0.795 1.000 0.833 CA 1.405 7 residues pruned to eliminate duplicates Z: 21 19.016 1.937 0.532 0.640 0.950 0.800 CB 1.323 21 residues pruned to eliminate duplicates Z: 21 19.377 1.984 0.413 0.641 0.950 0.900 CB 1.426 21 residues pruned to eliminate duplicates Z: 21 20.604 1.968 0.369 0.656 1.000 0.900 CA 1.479 21 residues pruned to eliminate duplicates Z: 21 19.304 1.977 0.449 0.596 0.950 0.700 CB 1.447 21 residues pruned to eliminate duplicates Z: 37 26.147 2.003 0.495 0.597 0.944 0.611 CB 1.405 37 residues pruned to eliminate duplicates Z: 21 20.562 1.997 0.489 0.637 0.950 0.800 CB 1.432 21 residues pruned to eliminate duplicates Z: 6 3.485 1.724 0.748 0.387 0.800 0.600 CA 0.729 6 residues pruned to eliminate duplicates Z: 22 19.429 1.976 0.362 0.631 0.952 0.762 CA 1.462 22 residues pruned to eliminate duplicates Z: 69 41.202 2.040 0.491 0.606 0.985 0.765 CB 1.507 69 residues pruned to eliminate duplicates Z: 21 17.625 1.988 0.407 0.613 0.900 0.700 CB 1.406 21 residues pruned to eliminate duplicates Z: 69 39.545 2.039 0.509 0.591 0.971 0.735 CB 1.472 69 residues pruned to eliminate duplicates Z: 12 10.168 2.008 0.588 0.470 0.909 0.364 CB 1.090 12 residues pruned to eliminate duplicates Z: 68 42.073 2.052 0.557 0.612 0.970 0.687 CB 1.491 68 residues pruned to eliminate duplicates Z: 15 16.368 2.092 0.418 0.533 1.000 0.571 CA 1.428 15 residues pruned to eliminate duplicates Z: 13 18.872 2.057 0.493 0.707 1.000 0.667 CB 1.470 13 residues pruned to eliminate duplicates Z: 48 35.965 2.077 0.619 0.571 0.957 0.511 CB 1.521 48 residues pruned to eliminate duplicates Z: 11 19.401 2.180 0.481 0.704 1.000 0.800 CA 1.578 11 residues pruned to eliminate duplicates Z: 68 39.636 2.041 0.499 0.607 0.955 0.701 CA 1.497 68 residues pruned to eliminate duplicates Z: 15 18.985 2.137 0.459 0.542 1.000 0.571 CA 1.561 15 residues pruned to eliminate duplicates Z: 42 29.048 2.009 0.664 0.544 0.927 0.659 CA 1.403 42 residues pruned to eliminate duplicates Z: 47 33.586 2.073 0.572 0.572 0.935 0.674 CB 1.517 47 residues pruned to eliminate duplicates Z: 48 37.515 2.053 0.670 0.603 0.979 0.681 CA 1.479 48 residues pruned to eliminate duplicates Z: 42 30.281 2.065 0.610 0.532 0.976 0.683 CA 1.412 42 residues pruned to eliminate duplicates Z: 62 34.506 1.984 0.562 0.554 0.934 0.590 CA 1.449 62 residues pruned to eliminate duplicates Z: 48 36.885 2.060 0.647 0.572 0.957 0.660 CA 1.544 46 residues pruned to eliminate duplicates Z: 6 4.656 1.708 0.351 0.287 0.800 0.600 N 1.432 6 residues pruned to eliminate duplicates Z: 36 30.685 1.998 0.754 0.566 0.943 0.771 CA 1.473 36 residues pruned to eliminate duplicates Z: 31 35.008 2.042 0.807 0.636 0.967 0.733 CA 1.577 32 residues pruned to eliminate duplicates Z: 6 3.027 1.544 0.124 0.358 0.800 0.400 CA 1.136 6 residues pruned to eliminate duplicates Z: 31 30.109 2.075 0.634 0.592 0.967 0.833 CA 1.535 31 residues pruned to eliminate duplicates Z: 31 31.213 2.088 0.637 0.613 0.967 0.833 CA 1.549 32 residues pruned to eliminate duplicates Z: 14 14.075 1.766 0.606 0.682 0.923 0.923 CA 1.261 14 residues pruned to eliminate duplicates Z: 35 26.609 1.936 0.571 0.541 1.000 0.794 CB 1.441 35 residues pruned to eliminate duplicates Z: 30 36.032 2.112 0.814 0.649 0.966 0.759 CA 1.574 30 residues pruned to eliminate duplicates Z: 27 20.032 1.869 0.652 0.558 0.923 0.577 CA 1.302 27 residues pruned to eliminate duplicates Z: 33 31.697 2.047 0.727 0.603 0.969 0.719 CB 1.484 33 residues pruned to eliminate duplicates Z: 48 36.517 2.054 0.727 0.584 0.957 0.702 CB 1.447 47 residues pruned to eliminate duplicates Z: 10 19.387 1.971 0.617 0.918 1.000 0.444 CA 1.431 10 residues pruned to eliminate duplicates Z: 31 34.731 2.081 0.753 0.632 1.000 0.767 CA 1.536 31 residues pruned to eliminate duplicates Z: 28 22.294 1.989 0.659 0.492 0.963 0.667 CB 1.361 28 residues pruned to eliminate duplicates Z: 33 20.441 1.954 0.657 0.443 0.844 0.594 CB 1.402 33 residues pruned to eliminate duplicates Z: 32 32.932 2.073 0.683 0.607 1.000 0.677 CA 1.532 32 residues pruned to eliminate duplicates Z: 47 36.414 2.111 0.602 0.582 0.957 0.696 CA 1.535 47 residues pruned to eliminate duplicates Z: 32 31.307 2.046 0.710 0.599 0.968 0.645 CA 1.510 32 residues pruned to eliminate duplicates Z: 33 34.345 2.056 0.841 0.598 0.969 0.688 CA 1.508 33 residues pruned to eliminate duplicates Z: 6 2.292 1.455 0.645 0.360 0.800 0.800 CA 0.623 6 residues pruned to eliminate duplicates Z: 33 33.098 2.048 0.793 0.583 0.969 0.625 CB 1.518 33 residues pruned to eliminate duplicates 6 1.790 1.504 0.917 0.325 0.600 0.400 CA 0.561 ? Z: 6 6.473 1.557 1.238 0.332 1.000 0.800 CA 0.999 6 residues pruned to eliminate duplicates Z: 10 14.332 2.173 0.727 0.451 1.000 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 32 21.276 1.969 0.671 0.524 0.871 0.613 CB 1.302 32 residues pruned to eliminate duplicates Z: 12 13.124 2.061 0.592 0.449 0.909 0.636 CB 1.398 12 residues pruned to eliminate duplicates Z: 12 12.488 2.054 0.614 0.423 0.909 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 57 32.195 2.064 0.658 0.524 0.893 0.696 CB 1.375 57 residues pruned to eliminate duplicates Z: 26 26.876 2.170 0.704 0.543 0.920 0.640 CB 1.515 26 residues pruned to eliminate duplicates Z: 27 26.036 2.125 0.783 0.492 0.923 0.615 CB 1.472 27 residues pruned to eliminate duplicates Z: 34 27.890 2.156 0.644 0.501 0.939 0.667 CB 1.457 34 residues pruned to eliminate duplicates Z: 15 23.416 2.190 0.708 0.529 0.929 0.786 CB 1.751 15 residues pruned to eliminate duplicates Z: 45 29.729 2.059 0.665 0.557 0.909 0.682 CB 1.361 45 residues pruned to eliminate duplicates Z: 26 29.233 2.170 0.798 0.540 0.960 0.680 CB 1.501 26 residues pruned to eliminate duplicates Z: 27 24.682 2.108 0.677 0.503 0.885 0.731 CB 1.544 27 residues pruned to eliminate duplicates Z: 28 19.824 2.120 0.565 0.504 0.815 0.593 CB 1.405 28 residues pruned to eliminate duplicates Z: 27 21.898 2.064 0.658 0.507 0.846 0.615 CB 1.473 27 residues pruned to eliminate duplicates Z: 42 28.892 2.049 0.603 0.511 0.951 0.537 CB 1.428 42 residues pruned to eliminate duplicates Z: 26 18.009 2.083 0.617 0.444 0.800 0.600 CB 1.416 26 residues pruned to eliminate duplicates Z: 46 28.025 2.032 0.699 0.471 0.933 0.644 CB 1.334 46 residues pruned to eliminate duplicates Z: 25 22.563 2.098 0.678 0.521 0.917 0.708 CB 1.397 25 residues pruned to eliminate duplicates Z: 23 18.712 1.986 0.703 0.457 0.864 0.636 CB 1.428 23 residues pruned to eliminate duplicates Z: 46 34.719 2.059 0.843 0.541 0.933 0.689 CB 1.404 46 residues pruned to eliminate duplicates Z: 56 34.611 2.089 0.655 0.524 0.927 0.600 CB 1.422 56 residues pruned to eliminate duplicates Z: 56 31.872 2.079 0.642 0.489 0.927 0.709 CB 1.372 56 residues pruned to eliminate duplicates Z: 9 6.797 1.856 0.512 0.393 0.875 0.625 CB 1.096 9 residues pruned to eliminate duplicates Z: 58 28.409 2.037 0.617 0.504 0.877 0.544 CB 1.297 58 residues pruned to eliminate duplicates Z: 27 22.601 2.125 0.579 0.512 0.923 0.692 CB 1.414 27 residues pruned to eliminate duplicates Z: 44 28.383 2.073 0.663 0.520 0.837 0.628 CB 1.469 44 residues pruned to eliminate duplicates Z: 56 38.182 2.112 0.754 0.552 0.945 0.636 CB 1.397 56 residues pruned to eliminate duplicates Z: 6 4.513 1.309 1.154 0.420 0.800 0.600 CA 0.972 6 residues pruned to eliminate duplicates Z: 46 32.590 2.065 0.811 0.539 0.933 0.644 CB 1.339 46 residues pruned to eliminate duplicates Z: 11 10.609 1.951 0.714 0.540 0.900 0.600 CA 1.072 11 residues pruned to eliminate duplicates Z: 32 30.449 2.045 0.797 0.577 0.968 0.581 CB 1.428 32 residues pruned to eliminate duplicates Z: 28 29.937 2.073 0.890 0.651 0.926 0.704 CA 1.379 28 residues pruned to eliminate duplicates Z: 56 41.627 2.116 0.869 0.567 0.945 0.600 CB 1.407 57 residues pruned to eliminate duplicates Z: 10 18.649 1.970 1.140 0.805 1.000 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 33 25.506 2.004 0.776 0.534 0.938 0.562 CB 1.308 33 residues pruned to eliminate duplicates Z: 28 30.626 2.024 0.956 0.621 1.000 0.630 CB 1.329 28 residues pruned to eliminate duplicates Z: 43 38.424 2.137 0.912 0.554 0.976 0.643 CB 1.410 43 residues pruned to eliminate duplicates Z: 53 33.807 2.050 0.773 0.569 0.923 0.673 CB 1.308 53 residues pruned to eliminate duplicates Z: 25 16.336 1.960 0.773 0.509 0.833 0.417 CB 1.142 25 residues pruned to eliminate duplicates Z: 28 28.593 2.032 0.946 0.616 0.963 0.667 CB 1.294 28 residues pruned to eliminate duplicates Z: 28 26.017 2.016 0.747 0.637 0.963 0.741 CB 1.298 28 residues pruned to eliminate duplicates Z: 57 37.465 2.083 0.781 0.528 0.946 0.589 CB 1.387 57 residues pruned to eliminate duplicates Z: 34 27.894 2.018 0.850 0.510 0.909 0.576 CB 1.416 34 residues pruned to eliminate duplicates Z: 44 40.064 2.105 0.907 0.576 0.977 0.674 CB 1.448 44 residues pruned to eliminate duplicates Z: 26 27.465 2.018 0.987 0.656 0.960 0.600 CB 1.235 26 residues pruned to eliminate duplicates Z: 44 35.320 2.088 0.853 0.562 0.953 0.651 CB 1.375 44 residues pruned to eliminate duplicates Z: 28 19.478 1.926 0.694 0.628 0.852 0.556 CB 1.195 28 residues pruned to eliminate duplicates Z: 43 36.465 2.136 0.750 0.554 0.976 0.619 CB 1.463 43 residues pruned to eliminate duplicates Z: 52 32.038 2.010 0.687 0.554 0.922 0.667 CB 1.361 52 residues pruned to eliminate duplicates Z: 53 34.029 2.027 0.693 0.581 0.904 0.712 CB 1.407 53 residues pruned to eliminate duplicates Z: 14 18.060 1.996 1.006 0.547 0.846 0.615 CB 1.412 14 residues pruned to eliminate duplicates Z: 52 26.914 1.956 0.560 0.569 0.922 0.667 CB 1.253 52 residues pruned to eliminate duplicates Z: 24 18.163 2.013 0.289 0.539 0.913 0.783 CB 1.539 24 residues pruned to eliminate duplicates Z: 56 28.984 1.990 0.552 0.538 0.945 0.655 CB 1.290 56 residues pruned to eliminate duplicates Z: 54 31.204 2.006 0.681 0.533 0.906 0.623 CB 1.359 54 residues pruned to eliminate duplicates Z: 29 18.659 1.898 0.437 0.521 0.893 0.786 CB 1.418 29 residues pruned to eliminate duplicates Z: 24 18.042 1.974 0.432 0.569 0.870 0.739 CB 1.432 24 residues pruned to eliminate duplicates Z: 30 18.100 1.874 0.408 0.477 0.931 0.655 CB 1.400 30 residues pruned to eliminate duplicates Z: 62 25.830 1.924 0.546 0.463 0.902 0.607 CB 1.280 62 residues pruned to eliminate duplicates Z: 24 20.709 2.053 0.384 0.575 0.957 0.783 CB 1.477 24 residues pruned to eliminate duplicates Z: 26 18.345 1.978 0.361 0.585 0.920 0.680 CB 1.366 26 residues pruned to eliminate duplicates Z: 45 28.340 2.005 0.639 0.546 0.932 0.477 CB 1.334 45 residues pruned to eliminate duplicates Z: 19 16.549 1.983 0.395 0.562 0.889 0.611 CB 1.495 19 residues pruned to eliminate duplicates Z: 79 40.836 2.083 0.750 0.530 0.910 0.615 CB 1.352 79 residues pruned to eliminate duplicates Z: 28 13.969 1.915 0.332 0.475 0.815 0.704 CB 1.327 28 residues pruned to eliminate duplicates Z: 27 9.890 1.774 0.166 0.411 0.846 0.538 CB 1.216 27 residues pruned to eliminate duplicates Z: 25 18.497 2.036 0.427 0.605 0.833 0.833 CB 1.412 25 residues pruned to eliminate duplicates Z: 27 19.617 1.932 0.482 0.577 0.923 0.692 CB 1.352 27 residues pruned to eliminate duplicates Z: 49 30.053 1.966 0.697 0.558 0.958 0.729 CB 1.282 49 residues pruned to eliminate duplicates Z: 55 29.408 1.991 0.651 0.540 0.889 0.537 CB 1.317 55 residues pruned to eliminate duplicates Z: 25 21.789 1.977 0.575 0.556 0.917 0.750 CB 1.476 25 residues pruned to eliminate duplicates Z: 83 35.719 2.017 0.617 0.495 0.915 0.622 CB 1.328 83 residues pruned to eliminate duplicates Z: 21 17.221 1.919 0.420 0.539 0.900 0.800 CA 1.510 21 residues pruned to eliminate duplicates Z: 52 25.106 1.921 0.542 0.508 0.863 0.647 CB 1.365 52 residues pruned to eliminate duplicates Z: 97 41.211 1.954 0.624 0.535 0.938 0.604 CB 1.365 96 residues pruned to eliminate duplicates Z: 8 5.760 1.494 0.517 0.699 0.714 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 5.696 1.777 0.563 0.386 0.625 0.375 CB 1.309 9 residues pruned to eliminate duplicates Z: 65 29.589 1.942 0.474 0.484 0.938 0.688 CB 1.401 65 residues pruned to eliminate duplicates Z: 56 25.256 1.932 0.505 0.482 0.891 0.600 CB 1.339 56 residues pruned to eliminate duplicates Z: 47 31.874 1.969 0.649 0.564 0.935 0.630 CB 1.454 47 residues pruned to eliminate duplicates Z: 38 21.906 1.938 0.638 0.435 0.919 0.568 CB 1.320 38 residues pruned to eliminate duplicates Z: 54 32.130 1.992 0.681 0.517 0.906 0.736 CB 1.431 54 residues pruned to eliminate duplicates Z: 52 22.939 1.926 0.534 0.444 0.882 0.588 CB 1.306 52 residues pruned to eliminate duplicates Z: 30 22.456 1.914 0.835 0.455 0.931 0.552 CB 1.335 30 residues pruned to eliminate duplicates Z: 22 21.963 2.004 0.739 0.474 0.952 0.619 CB 1.483 22 residues pruned to eliminate duplicates Z: 49 29.608 1.976 0.650 0.497 0.917 0.583 CB 1.435 49 residues pruned to eliminate duplicates Z: 45 21.305 1.897 0.573 0.424 0.909 0.545 CB 1.281 46 residues pruned to eliminate duplicates Z: 6 12.416 2.053 0.768 0.618 1.000 0.800 CA 1.368 6 residues pruned to eliminate duplicates Z: 33 17.766 1.915 0.543 0.404 0.938 0.562 CB 1.254 33 residues pruned to eliminate duplicates Z: 17 21.464 1.984 0.790 0.503 1.000 0.625 CB 1.506 17 residues pruned to eliminate duplicates Z: 15 17.390 1.926 0.798 0.533 0.929 0.714 CA 1.400 15 residues pruned to eliminate duplicates Z: 34 20.228 1.915 0.598 0.411 0.939 0.545 CB 1.345 34 residues pruned to eliminate duplicates Z: 38 23.751 1.947 0.565 0.450 0.973 0.622 CB 1.387 38 residues pruned to eliminate duplicates Z: 33 19.032 1.935 0.497 0.457 0.969 0.469 CB 1.252 33 residues pruned to eliminate duplicates Z: 29 21.434 1.931 0.718 0.495 0.893 0.607 CB 1.374 29 residues pruned to eliminate duplicates Z: 64 29.870 1.941 0.543 0.493 0.937 0.635 CB 1.352 64 residues pruned to eliminate duplicates Z: 6 4.055 1.415 0.619 0.426 0.800 0.600 O 1.069 6 residues pruned to eliminate duplicates Z: 38 24.436 1.919 0.630 0.459 0.973 0.514 CB 1.377 37 residues pruned to eliminate duplicates Z: 7 6.599 1.766 0.466 0.488 1.000 0.833 CA 1.053 7 residues pruned to eliminate duplicates Z: 10 9.991 1.833 0.548 0.610 0.889 0.556 CB 1.190 10 residues pruned to eliminate duplicates Z: 33 24.445 1.929 0.609 0.510 1.000 0.594 CB 1.377 34 residues pruned to eliminate duplicates Z: 6 6.430 1.422 0.664 0.750 1.000 0.600 CB 0.973 6 residues pruned to eliminate duplicates Z: 11 10.004 1.852 0.390 0.512 0.900 0.900 CB 1.349 11 residues pruned to eliminate duplicates Z: 21 28.154 2.153 0.777 0.640 0.900 0.800 CB 1.603 21 residues pruned to eliminate duplicates Z: 18 19.154 2.025 0.689 0.552 0.882 0.706 CA 1.464 18 residues pruned to eliminate duplicates Z: 22 27.045 2.096 0.892 0.600 0.952 0.667 CA 1.420 22 residues pruned to eliminate duplicates Z: 17 21.948 1.994 0.790 0.557 0.875 0.562 CA 1.662 17 residues pruned to eliminate duplicates Z: 22 29.789 2.135 0.814 0.606 0.952 0.667 CA 1.594 22 residues pruned to eliminate duplicates Z: 23 25.421 2.077 0.756 0.571 1.000 0.591 CB 1.387 23 residues pruned to eliminate duplicates Z: 10 16.564 2.026 0.713 0.787 0.889 0.444 CA 1.391 10 residues pruned to eliminate duplicates Z: 23 25.138 2.041 0.838 0.545 0.864 0.591 CA 1.582 23 residues pruned to eliminate duplicates Z: 16 19.467 2.042 0.618 0.565 0.933 0.733 CB 1.530 16 residues pruned to eliminate duplicates Z: 62 31.465 2.012 0.680 0.460 0.869 0.590 CB 1.429 30 residues pruned to eliminate duplicates Z: 6 4.334 1.811 0.124 0.468 0.800 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 64 33.302 1.968 0.742 0.456 0.905 0.603 CB 1.416 64 residues pruned to eliminate duplicates Z: 7 7.368 2.050 0.138 0.536 1.000 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 38 24.842 1.989 0.662 0.476 0.946 0.595 CB 1.338 38 residues pruned to eliminate duplicates Z: 7 4.444 1.798 0.302 0.359 0.833 0.333 CB 1.083 7 residues pruned to eliminate duplicates Z: 62 37.067 2.019 0.750 0.510 0.918 0.656 CB 1.448 62 residues pruned to eliminate duplicates Z: 7 7.849 2.045 0.711 0.399 0.833 0.500 CB 1.223 7 residues pruned to eliminate duplicates Z: 23 22.860 2.055 0.796 0.421 0.909 0.591 CB 1.578 23 residues pruned to eliminate duplicates Z: 32 25.573 1.976 0.768 0.498 0.968 0.710 CB 1.362 32 residues pruned to eliminate duplicates Z: 32 25.091 1.973 0.705 0.478 0.968 0.613 CB 1.416 32 residues pruned to eliminate duplicates Z: 50 28.894 2.022 0.729 0.445 0.857 0.673 CB 1.457 50 residues pruned to eliminate duplicates Z: 25 22.274 2.042 0.636 0.444 1.000 0.583 CB 1.441 25 residues pruned to eliminate duplicates Z: 18 21.407 2.030 0.748 0.448 0.941 0.706 CA 1.640 18 residues pruned to eliminate duplicates Z: 19 24.870 2.032 0.831 0.474 1.000 0.833 CB 1.619 19 residues pruned to eliminate duplicates Z: 32 22.525 1.970 0.596 0.454 1.000 0.548 CB 1.349 32 residues pruned to eliminate duplicates Z: 23 25.454 2.088 0.770 0.453 0.955 0.727 CB 1.613 23 residues pruned to eliminate duplicates Z: 32 25.374 1.989 0.682 0.464 1.000 0.548 CB 1.412 32 residues pruned to eliminate duplicates Z: 25 23.794 2.028 0.635 0.499 0.958 0.542 CB 1.530 25 residues pruned to eliminate duplicates Z: 31 23.734 1.988 0.616 0.485 0.967 0.700 CB 1.416 31 residues pruned to eliminate duplicates Z: 33 23.813 1.961 0.627 0.481 0.969 0.688 CB 1.388 33 residues pruned to eliminate duplicates Z: 21 23.455 2.026 0.875 0.462 0.950 0.700 CA 1.511 21 residues pruned to eliminate duplicates Z: 24 24.520 2.032 0.738 0.480 0.957 0.696 CA 1.545 24 residues pruned to eliminate duplicates Z: 24 24.879 2.089 0.751 0.428 0.957 0.565 CB 1.597 24 residues pruned to eliminate duplicates Z: 45 38.597 2.119 0.847 0.525 0.955 0.636 CB 1.519 33 residues pruned to eliminate duplicates Z: 6 5.275 1.700 0.749 0.458 1.000 0.600 CA 0.828 6 residues pruned to eliminate duplicates Z: 22 24.000 2.058 0.736 0.514 1.000 0.714 CB 1.445 20 residues pruned to eliminate duplicates Z: 6 4.655 1.723 0.378 0.481 1.000 0.800 CA 0.894 238 residues left after pruning, divided into chains as follows: A: 69 B: 119 C: 50 CC for partial structure against native data = 42.49 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.411, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.720 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.563, Connect. = 0.755 for dens.mod. cycle 4 TimeTaking 71.13