++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:18:29 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: ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.ins Phases from ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.phi Native data from ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.hkl Listing output to ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.lst Phases output to ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 27600 Reflections read from file ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.phi 27600 Reflections read from file ./2glz-2.0-parrot-mrncs/2glz-2.0-parrot-mrncs.hkl 27600 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.001877h^2 -0.000354k^2 -0.000021l^2 +0.000000kl +0.000000hl +0.000000hk 14 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 128 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.772 = 0.300, Contrast = 0.401, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.670, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.708, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.737, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.746, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.748, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1608 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 382 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 37.929 2.282 0.845 0.869 0.947 0.947 CB 1.593 B: 19 37.892 2.277 0.778 0.937 1.000 0.889 CB 1.536 19 residues pruned to eliminate duplicates C: 11 35.111 2.439 0.762 0.895 1.000 0.700 CB 1.852 D: 18 46.456 2.404 1.119 0.953 0.941 0.765 CB 1.617 20 residues pruned to eliminate duplicates E: 18 44.909 2.393 0.910 0.947 1.000 0.941 CB 1.647 18 residues pruned to eliminate duplicates F: 12 29.863 2.327 0.953 0.901 0.909 0.545 CA 1.555 12 residues pruned to eliminate duplicates G: 12 31.862 2.198 1.109 0.857 1.000 0.818 CB 1.526 H: 19 38.944 2.272 1.080 0.918 0.944 0.889 CB 1.451 19 residues pruned to eliminate duplicates I: 21 34.803 2.175 0.737 0.882 0.950 0.800 CA 1.569 21 residues pruned to eliminate duplicates J: 88 67.093 2.232 1.082 0.583 0.931 0.667 CB 1.535 41 residues pruned to eliminate duplicates K: 77 45.458 2.139 0.778 0.479 0.895 0.579 CB 1.566 55 residues pruned to eliminate duplicates L: 18 50.841 2.431 1.111 0.951 1.000 0.941 CB 1.656 M: 76 56.200 2.189 0.937 0.531 0.933 0.640 CB 1.592 N: 107 64.590 2.139 0.975 0.586 0.906 0.566 CB 1.509 110 residues pruned to eliminate duplicates O: 19 47.950 2.282 1.296 0.910 1.000 0.889 CB 1.530 19 residues pruned to eliminate duplicates P: 12 22.398 2.182 0.743 0.866 0.909 0.636 CA 1.430 12 residues pruned to eliminate duplicates Q: 12 33.548 2.304 0.972 0.885 1.000 0.636 CA 1.607 12 residues pruned to eliminate duplicates R: 18 46.296 2.409 0.972 0.946 1.000 0.765 CB 1.634 18 residues pruned to eliminate duplicates S: 12 33.315 2.294 0.907 0.920 1.000 0.636 CB 1.618 12 residues pruned to eliminate duplicates T: 11 32.971 2.435 0.931 0.867 0.900 0.500 CB 1.802 11 residues pruned to eliminate duplicates U: 11 32.956 2.280 1.310 0.905 0.900 0.900 CB 1.566 11 residues pruned to eliminate duplicates V: 18 54.891 2.416 1.355 0.941 1.000 0.412 CB 1.624 18 residues pruned to eliminate duplicates W: 20 25.631 2.250 0.422 0.898 0.895 0.842 CB 1.469 20 residues pruned to eliminate duplicates X: 19 48.368 2.318 1.551 0.933 0.944 0.611 CB 1.424 19 residues pruned to eliminate duplicates Y: 13 24.400 1.947 0.867 0.931 1.000 0.917 CA 1.354 14 residues pruned to eliminate duplicates Z: 18 45.927 2.416 0.987 0.944 1.000 0.941 CA 1.607 18 residues pruned to eliminate duplicates Z: 65 58.820 2.282 0.957 0.615 0.938 0.594 CB 1.575 65 residues pruned to eliminate duplicates Z: 19 40.418 2.313 1.168 0.908 0.889 0.667 CB 1.518 19 residues pruned to eliminate duplicates Z: 19 48.703 2.318 1.352 0.887 1.000 0.667 CB 1.518 19 residues pruned to eliminate duplicates Z: 12 27.482 2.389 1.055 0.879 0.818 0.636 CA 1.496 12 residues pruned to eliminate duplicates Z: 18 43.956 2.369 0.976 0.943 1.000 0.765 CB 1.579 18 residues pruned to eliminate duplicates Z: 17 22.909 2.092 1.305 0.431 0.875 0.500 CA 1.458 17 residues pruned to eliminate duplicates Z: 25 27.588 1.979 0.819 0.630 0.958 0.708 CB 1.444 25 residues pruned to eliminate duplicates Z: 11 33.376 2.239 1.305 0.914 1.000 0.700 CA 1.447 11 residues pruned to eliminate duplicates Z: 10 40.003 2.349 1.578 0.921 1.000 0.778 CB 1.549 10 residues pruned to eliminate duplicates Z: 13 27.257 2.332 0.708 0.843 0.917 0.750 CA 1.605 13 residues pruned to eliminate duplicates Z: 18 46.367 2.391 1.177 0.952 0.941 0.706 CB 1.581 18 residues pruned to eliminate duplicates Z: 18 49.385 2.399 1.292 0.951 0.941 0.647 CB 1.595 18 residues pruned to eliminate duplicates Z: 18 48.213 2.370 1.219 0.935 1.000 0.588 CB 1.550 18 residues pruned to eliminate duplicates Z: 11 26.527 2.116 1.434 0.867 0.900 0.600 CA 1.324 11 residues pruned to eliminate duplicates Z: 11 30.273 2.347 0.846 0.923 1.000 0.700 CA 1.552 11 residues pruned to eliminate duplicates Z: 19 27.073 2.009 0.873 0.928 0.889 0.667 CA 1.336 Z: 18 37.429 2.067 1.181 0.927 1.000 0.353 CB 1.410 19 residues pruned to eliminate duplicates Z: 22 23.263 1.838 0.697 0.682 1.000 0.905 CB 1.376 22 residues pruned to eliminate duplicates Z: 57 45.102 2.240 0.931 0.447 0.911 0.661 CB 1.617 57 residues pruned to eliminate duplicates Z: 69 50.416 2.103 0.949 0.634 0.926 0.721 CB 1.420 70 residues pruned to eliminate duplicates Z: 22 28.933 1.841 0.984 0.874 1.000 0.429 CB 1.258 20 residues pruned to eliminate duplicates Z: 75 57.278 2.179 0.936 0.535 0.959 0.649 CB 1.589 75 residues pruned to eliminate duplicates Z: 19 44.974 2.254 1.118 0.901 1.000 0.722 CB 1.585 19 residues pruned to eliminate duplicates Z: 12 35.593 2.357 1.142 0.920 1.000 0.818 CA 1.497 12 residues pruned to eliminate duplicates Z: 19 46.867 2.341 1.254 0.952 1.000 0.722 CB 1.442 19 residues pruned to eliminate duplicates Z: 96 63.741 2.215 1.026 0.539 0.905 0.663 CB 1.550 93 residues pruned to eliminate duplicates Z: 18 40.466 2.335 0.977 0.938 0.941 0.941 CA 1.571 18 residues pruned to eliminate duplicates Z: 24 28.078 1.972 0.923 0.644 1.000 0.652 CB 1.349 24 residues pruned to eliminate duplicates Z: 18 49.831 2.349 1.247 0.960 1.000 1.000 CB 1.568 18 residues pruned to eliminate duplicates Z: 23 17.733 1.899 0.746 0.573 0.864 0.682 CB 1.231 23 residues pruned to eliminate duplicates Z: 24 28.714 2.032 0.825 0.635 0.957 0.739 CB 1.488 24 residues pruned to eliminate duplicates Z: 20 31.874 1.936 0.971 0.908 1.000 0.684 CA 1.362 20 residues pruned to eliminate duplicates Z: 19 51.006 2.348 1.350 0.884 0.944 0.667 CB 1.667 19 residues pruned to eliminate duplicates Z: 12 24.368 2.318 0.467 0.886 1.000 0.727 CA 1.559 12 residues pruned to eliminate duplicates Z: 12 30.977 2.142 1.203 0.875 1.000 0.818 CA 1.440 12 residues pruned to eliminate duplicates Z: 11 26.004 2.102 1.383 0.889 0.900 0.800 CB 1.313 11 residues pruned to eliminate duplicates Z: 20 31.641 1.889 0.995 0.930 1.000 0.474 CB 1.347 Z: 13 21.342 1.944 0.582 0.933 1.000 0.833 CA 1.397 13 residues pruned to eliminate duplicates Z: 14 22.110 1.843 0.802 0.905 1.000 0.692 CB 1.314 14 residues pruned to eliminate duplicates Z: 12 30.737 2.321 0.909 0.854 1.000 0.818 CA 1.545 12 residues pruned to eliminate duplicates Z: 109 74.711 2.186 1.079 0.600 0.954 0.556 CB 1.508 97 residues pruned to eliminate duplicates Z: 18 25.270 1.994 0.758 0.931 0.941 0.765 CB 1.299 18 residues pruned to eliminate duplicates Z: 37 40.527 2.119 1.103 0.584 0.917 0.694 CB 1.527 37 residues pruned to eliminate duplicates Z: 20 42.646 2.242 1.245 0.926 1.000 0.789 CB 1.363 20 residues pruned to eliminate duplicates Z: 10 31.808 2.309 1.367 0.896 0.889 0.778 CB 1.563 10 residues pruned to eliminate duplicates Z: 12 34.311 2.352 1.158 0.891 1.000 0.636 CA 1.465 12 residues pruned to eliminate duplicates Z: 6 11.875 1.923 0.543 0.839 1.000 1.000 CA 1.337 Z: 13 19.939 1.895 0.648 0.907 1.000 0.833 CA 1.310 13 residues pruned to eliminate duplicates Z: 29 24.304 1.900 0.860 0.546 0.893 0.643 CB 1.391 29 residues pruned to eliminate duplicates Z: 20 31.704 2.081 0.879 0.754 1.000 0.737 CA 1.483 20 residues pruned to eliminate duplicates Z: 20 42.312 2.247 1.298 0.920 0.947 0.684 CB 1.397 20 residues pruned to eliminate duplicates Z: 11 29.977 2.170 1.217 0.878 1.000 0.800 CA 1.430 11 residues pruned to eliminate duplicates Z: 10 28.444 2.210 1.431 0.871 0.889 0.778 CB 1.449 10 residues pruned to eliminate duplicates Z: 42 33.493 2.219 0.720 0.477 0.902 0.585 CB 1.554 42 residues pruned to eliminate duplicates Z: 19 31.984 2.006 1.134 0.940 0.944 0.333 CB 1.294 19 residues pruned to eliminate duplicates Z: 108 71.051 2.216 1.015 0.598 0.916 0.664 CB 1.529 108 residues pruned to eliminate duplicates Z: 18 36.873 2.297 0.908 0.930 0.882 0.706 CA 1.617 18 residues pruned to eliminate duplicates Z: 19 39.666 2.363 0.882 0.918 0.944 0.833 CA 1.570 19 residues pruned to eliminate duplicates Z: 12 27.977 2.107 1.293 0.903 0.909 0.545 CA 1.369 12 residues pruned to eliminate duplicates Z: 11 28.826 2.204 0.948 0.845 1.000 0.700 CA 1.578 11 residues pruned to eliminate duplicates Z: 22 26.117 2.081 0.836 0.554 1.000 0.619 CB 1.416 6 residues pruned to eliminate duplicates Z: 66 58.754 2.258 0.997 0.636 0.908 0.631 CB 1.568 66 residues pruned to eliminate duplicates Z: 12 22.964 1.962 1.117 0.862 0.909 0.727 CB 1.346 12 residues pruned to eliminate duplicates Z: 7 4.541 1.729 0.109 0.408 0.833 0.500 N 1.278 7 residues pruned to eliminate duplicates Z: 74 62.252 2.234 1.057 0.601 0.932 0.603 CB 1.545 75 residues pruned to eliminate duplicates Z: 24 31.563 2.039 0.813 0.680 1.000 0.783 CB 1.509 24 residues pruned to eliminate duplicates Z: 88 70.528 2.242 1.123 0.602 0.931 0.644 CB 1.548 88 residues pruned to eliminate duplicates Z: 10 24.724 2.177 1.335 0.879 0.889 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 12 12.869 1.898 0.219 0.920 0.909 0.818 CA 1.299 12 residues pruned to eliminate duplicates Z: 74 50.968 2.178 0.842 0.515 0.918 0.589 CB 1.597 74 residues pruned to eliminate duplicates Z: 26 26.893 2.058 0.863 0.613 0.880 0.560 CB 1.433 26 residues pruned to eliminate duplicates Z: 17 23.866 2.109 1.170 0.432 0.875 0.438 CB 1.599 17 residues pruned to eliminate duplicates Z: 13 26.768 1.970 0.967 0.899 1.000 0.833 CA 1.425 13 residues pruned to eliminate duplicates Z: 10 30.696 2.218 1.220 0.909 1.000 0.889 CB 1.475 10 residues pruned to eliminate duplicates Z: 12 22.895 2.288 0.726 0.885 0.818 0.636 CA 1.543 12 residues pruned to eliminate duplicates Z: 12 33.099 2.109 1.368 0.915 1.000 0.545 CA 1.412 12 residues pruned to eliminate duplicates Z: 23 25.728 1.998 0.682 0.668 1.000 0.636 CB 1.397 23 residues pruned to eliminate duplicates Z: 13 30.706 2.241 0.753 0.902 1.000 0.750 CA 1.609 13 residues pruned to eliminate duplicates Z: 27 29.024 2.149 0.846 0.549 0.885 0.462 CA 1.546 27 residues pruned to eliminate duplicates Z: 24 29.666 2.029 0.778 0.661 1.000 0.739 CB 1.477 24 residues pruned to eliminate duplicates Z: 12 33.175 2.326 1.057 0.891 1.000 0.727 CA 1.503 12 residues pruned to eliminate duplicates Z: 7 8.149 1.522 0.520 0.668 1.000 0.833 O 1.231 Z: 12 14.371 1.902 0.428 0.907 0.909 0.818 CA 1.246 12 residues pruned to eliminate duplicates Z: 38 39.170 2.078 1.034 0.595 0.946 0.649 CB 1.471 38 residues pruned to eliminate duplicates Z: 33 34.360 2.000 0.971 0.738 0.938 0.625 CB 1.327 26 residues pruned to eliminate duplicates Z: 11 19.721 1.932 0.659 0.915 1.000 1.000 CB 1.375 11 residues pruned to eliminate duplicates Z: 12 27.788 2.331 0.759 0.917 1.000 0.909 CA 1.442 12 residues pruned to eliminate duplicates Z: 34 36.203 2.219 0.767 0.558 0.939 0.636 CB 1.618 34 residues pruned to eliminate duplicates Z: 20 32.363 1.913 1.009 0.940 1.000 0.632 CB 1.341 20 residues pruned to eliminate duplicates Z: 19 22.286 1.946 0.440 0.940 1.000 0.944 CA 1.302 19 residues pruned to eliminate duplicates Z: 38 34.491 1.970 0.816 0.681 0.973 0.649 CB 1.379 37 residues pruned to eliminate duplicates Z: 64 42.452 1.962 0.836 0.650 0.952 0.635 CB 1.355 62 residues pruned to eliminate duplicates Z: 74 51.530 2.207 0.913 0.526 0.890 0.589 CB 1.563 74 residues pruned to eliminate duplicates Z: 12 28.937 1.950 1.508 0.893 1.000 0.727 CA 1.281 12 residues pruned to eliminate duplicates Z: 37 36.962 2.031 0.801 0.696 1.000 0.639 CB 1.408 37 residues pruned to eliminate duplicates Z: 48 41.777 2.105 0.854 0.527 0.957 0.681 CA 1.588 48 residues pruned to eliminate duplicates Z: 7 8.353 1.840 0.591 0.803 0.667 0.667 CB 1.341 7 residues pruned to eliminate duplicates Z: 11 33.376 2.154 1.420 0.917 1.000 0.900 CA 1.429 11 residues pruned to eliminate duplicates Z: 8 9.111 1.827 0.129 0.580 1.000 0.857 CB 1.546 Z: 12 25.168 2.023 0.752 0.895 1.000 0.727 CB 1.535 12 residues pruned to eliminate duplicates Z: 26 31.735 1.978 0.931 0.660 1.000 0.760 CA 1.433 26 residues pruned to eliminate duplicates Z: 14 6.817 1.549 0.542 0.327 0.846 0.385 N 1.130 Z: 13 4.599 1.767 0.504 0.290 0.583 0.583 CB 1.083 Z: 18 24.494 1.987 0.561 0.925 1.000 0.824 CB 1.344 18 residues pruned to eliminate duplicates Z: 74 54.298 2.191 0.946 0.548 0.918 0.658 CB 1.550 87 residues pruned to eliminate duplicates Z: 37 33.893 2.027 0.720 0.703 0.972 0.750 CB 1.386 37 residues pruned to eliminate duplicates Z: 37 39.015 2.049 0.954 0.712 0.972 0.639 CB 1.379 33 residues pruned to eliminate duplicates Z: 19 33.582 2.214 0.841 0.907 0.944 0.722 CB 1.461 19 residues pruned to eliminate duplicates Z: 8 6.326 1.816 0.764 0.470 0.714 0.714 CB 1.078 Z: 13 21.913 1.921 0.814 0.931 1.000 0.833 CA 1.269 13 residues pruned to eliminate duplicates Z: 6 5.674 1.732 0.444 0.630 0.800 0.400 CB 1.123 6 residues pruned to eliminate duplicates Z: 6 13.472 2.020 0.510 0.799 1.000 0.800 CA 1.521 6 residues pruned to eliminate duplicates Z: 11 26.123 2.351 0.817 0.881 1.000 0.600 CA 1.399 11 residues pruned to eliminate duplicates Z: 35 35.386 2.062 0.901 0.699 0.971 0.735 CB 1.330 35 residues pruned to eliminate duplicates Z: 11 27.275 2.263 1.106 0.915 0.800 0.300 CA 1.598 11 residues pruned to eliminate duplicates Z: 11 10.841 1.925 0.148 0.892 0.900 0.700 CB 1.238 11 residues pruned to eliminate duplicates Z: 12 15.641 1.856 0.511 0.910 0.909 0.727 CB 1.312 12 residues pruned to eliminate duplicates Z: 109 72.238 2.182 1.064 0.598 0.944 0.685 CB 1.488 109 residues pruned to eliminate duplicates Z: 12 25.576 2.001 0.889 0.921 1.000 0.818 CB 1.436 12 residues pruned to eliminate duplicates Z: 12 22.869 2.044 0.590 0.883 1.000 0.818 CB 1.535 12 residues pruned to eliminate duplicates Z: 33 26.918 1.868 0.865 0.643 0.906 0.688 CB 1.318 33 residues pruned to eliminate duplicates Z: 38 35.329 2.005 0.871 0.684 0.973 0.730 CB 1.344 38 residues pruned to eliminate duplicates Z: 11 27.167 2.158 1.022 0.887 1.000 0.900 CA 1.419 11 residues pruned to eliminate duplicates Z: 8 7.137 1.621 1.058 0.466 0.714 0.429 N 1.172 Z: 13 22.874 1.883 0.868 0.920 1.000 0.917 CA 1.322 13 residues pruned to eliminate duplicates Z: 6 6.811 1.787 -0.073 0.819 1.000 1.000 CB 1.393 Z: 35 24.480 1.921 0.483 0.698 0.971 0.706 CB 1.268 35 residues pruned to eliminate duplicates Z: 13 6.746 1.658 0.195 0.385 0.833 0.500 CA 1.333 Z: 11 15.542 1.963 0.289 0.930 1.000 0.800 CB 1.358 11 residues pruned to eliminate duplicates Z: 19 23.976 2.006 0.486 0.910 1.000 0.833 CA 1.345 19 residues pruned to eliminate duplicates Z: 22 27.698 1.956 0.815 0.690 1.000 0.619 CA 1.431 22 residues pruned to eliminate duplicates Z: 6 8.035 1.705 0.302 0.739 1.000 0.600 CA 1.306 6 residues pruned to eliminate duplicates Z: 10 29.961 2.231 1.092 0.914 1.000 1.000 CA 1.514 10 residues pruned to eliminate duplicates Z: 37 37.074 2.046 0.965 0.732 0.972 0.778 CB 1.283 37 residues pruned to eliminate duplicates Z: 18 53.723 2.380 1.400 0.928 1.000 0.529 CB 1.598 18 residues pruned to eliminate duplicates Z: 19 36.673 2.224 1.087 0.881 0.944 0.667 CB 1.428 19 residues pruned to eliminate duplicates Z: 7 8.056 1.646 0.974 0.416 0.833 0.667 N 1.327 Z: 11 23.732 2.288 0.761 0.890 1.000 0.900 CA 1.341 11 residues pruned to eliminate duplicates Z: 13 22.798 1.928 0.705 0.905 1.000 0.417 CB 1.425 13 residues pruned to eliminate duplicates Z: 108 76.311 2.214 1.100 0.602 0.925 0.636 CB 1.556 108 residues pruned to eliminate duplicates Z: 11 30.913 2.092 1.593 0.895 0.900 0.400 CB 1.435 11 residues pruned to eliminate duplicates Z: 10 29.315 2.189 1.235 0.861 1.000 0.667 CB 1.467 10 residues pruned to eliminate duplicates Z: 21 24.897 1.831 0.689 0.906 1.000 0.700 CB 1.281 21 residues pruned to eliminate duplicates Z: 18 25.909 1.972 0.780 0.942 0.941 0.471 CB 1.319 18 residues pruned to eliminate duplicates Z: 19 29.551 2.203 0.692 0.879 0.944 0.833 CA 1.434 19 residues pruned to eliminate duplicates Z: 9 5.538 1.647 0.249 0.418 0.875 0.500 CB 1.184 Z: 23 32.072 2.006 0.964 0.809 0.955 0.773 CA 1.389 24 residues pruned to eliminate duplicates Z: 11 26.602 2.199 0.830 0.921 1.000 1.000 CA 1.471 11 residues pruned to eliminate duplicates Z: 9 8.823 1.829 1.003 0.706 0.875 0.750 CB 0.807 7 residues pruned to eliminate duplicates Z: 98 62.993 2.199 0.950 0.573 0.928 0.474 CB 1.498 98 residues pruned to eliminate duplicates Z: 12 14.214 1.851 0.292 0.912 1.000 1.000 CA 1.270 12 residues pruned to eliminate duplicates Z: 13 13.453 1.658 0.415 0.881 1.000 0.750 CA 1.199 13 residues pruned to eliminate duplicates Z: 11 28.614 1.986 1.375 0.925 1.000 0.800 CA 1.346 11 residues pruned to eliminate duplicates Z: 12 6.974 1.500 0.783 0.447 0.818 0.364 CB 1.015 Z: 12 17.775 1.879 0.505 0.928 1.000 1.000 CA 1.328 12 residues pruned to eliminate duplicates Z: 41 36.653 2.179 0.841 0.491 0.925 0.600 CB 1.576 41 residues pruned to eliminate duplicates Z: 38 29.198 1.903 0.862 0.677 0.919 0.676 CB 1.252 38 residues pruned to eliminate duplicates Z: 19 47.648 2.271 1.248 0.935 1.000 0.722 CA 1.533 19 residues pruned to eliminate duplicates Z: 19 21.240 1.907 0.535 0.917 1.000 0.778 CA 1.207 19 residues pruned to eliminate duplicates Z: 19 30.647 2.002 0.852 0.910 1.000 0.778 CB 1.381 19 residues pruned to eliminate duplicates Z: 12 11.264 1.886 0.168 0.923 1.000 0.909 CB 1.083 12 residues pruned to eliminate duplicates Z: 40 28.530 2.000 0.651 0.651 0.872 0.795 CB 1.379 48 residues pruned to eliminate duplicates Z: 13 24.339 1.954 0.772 0.927 1.000 0.500 CA 1.422 13 residues pruned to eliminate duplicates Z: 6 12.058 1.848 0.662 0.735 1.000 0.800 CA 1.422 6 residues pruned to eliminate duplicates Z: 48 36.069 2.241 0.889 0.436 0.830 0.596 CB 1.601 48 residues pruned to eliminate duplicates Z: 11 14.291 1.914 0.426 0.886 0.900 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 15 33.663 2.200 1.081 0.882 0.929 0.714 CB 1.532 15 residues pruned to eliminate duplicates Z: 9 10.666 1.704 1.415 0.561 0.875 0.625 CB 0.986 8 residues pruned to eliminate duplicates Z: 7 9.894 1.820 0.617 0.751 0.833 0.667 CA 1.317 7 residues pruned to eliminate duplicates Z: 30 25.006 2.090 0.914 0.382 0.897 0.552 CB 1.468 30 residues pruned to eliminate duplicates Z: 33 23.207 1.988 0.561 0.502 0.938 0.656 CB 1.407 33 residues pruned to eliminate duplicates Z: 6 6.451 1.733 0.013 0.768 1.000 0.800 CB 1.296 Z: 19 40.814 2.206 1.447 0.912 0.944 0.778 CB 1.337 19 residues pruned to eliminate duplicates Z: 19 31.864 2.277 0.761 0.922 0.944 0.722 CA 1.395 19 residues pruned to eliminate duplicates Z: 12 16.467 1.864 0.389 0.930 1.000 0.909 CA 1.342 12 residues pruned to eliminate duplicates Z: 6 10.369 1.664 0.883 0.827 1.000 0.800 CA 1.116 Z: 107 73.407 2.207 1.006 0.616 0.906 0.670 CB 1.594 105 residues pruned to eliminate duplicates Z: 7 5.263 1.703 0.392 0.847 1.000 0.667 CB 0.673 7 residues pruned to eliminate duplicates Z: 8 3.527 1.345 0.055 0.544 0.857 0.429 O 1.051 Z: 75 62.145 2.203 1.111 0.616 0.919 0.676 CB 1.515 74 residues pruned to eliminate duplicates Z: 78 49.215 2.109 0.844 0.505 0.961 0.649 CB 1.493 78 residues pruned to eliminate duplicates Z: 19 38.354 2.282 0.803 0.937 1.000 0.833 CB 1.529 19 residues pruned to eliminate duplicates Z: 39 31.772 2.180 0.910 0.498 0.842 0.553 CA 1.473 39 residues pruned to eliminate duplicates Z: 11 5.836 1.744 0.778 0.279 0.800 0.600 CB 0.956 11 residues pruned to eliminate duplicates Z: 7 8.548 1.935 0.428 0.747 0.833 0.667 CA 1.214 7 residues pruned to eliminate duplicates Z: 6 3.150 1.698 -0.164 0.472 1.000 0.600 CB 1.022 4 residues pruned to eliminate duplicates Z: 65 57.995 2.253 0.885 0.643 0.953 0.688 CB 1.567 65 residues pruned to eliminate duplicates Z: 11 18.296 1.982 0.572 0.902 1.000 0.600 CB 1.324 11 residues pruned to eliminate duplicates Z: 101 64.497 2.192 0.986 0.566 0.910 0.670 CB 1.528 101 residues pruned to eliminate duplicates Z: 28 12.619 1.583 0.285 0.563 0.963 0.630 CB 1.166 28 residues pruned to eliminate duplicates Z: 20 26.810 1.902 0.878 0.903 1.000 0.684 CB 1.228 20 residues pruned to eliminate duplicates Z: 77 57.750 2.213 1.012 0.559 0.895 0.671 CB 1.570 77 residues pruned to eliminate duplicates Z: 35 49.175 2.235 1.086 0.784 0.971 0.824 CB 1.452 35 residues pruned to eliminate duplicates Z: 6 2.798 1.567 -0.112 0.487 0.800 0.600 CB 1.139 Z: 94 71.379 2.230 1.022 0.604 0.925 0.645 CB 1.608 94 residues pruned to eliminate duplicates Z: 11 23.511 2.099 1.105 0.930 1.000 1.000 CA 1.177 11 residues pruned to eliminate duplicates Z: 74 52.541 2.216 0.848 0.536 0.918 0.671 CB 1.579 74 residues pruned to eliminate duplicates Z: 110 75.849 2.197 1.015 0.604 0.945 0.706 CB 1.573 110 residues pruned to eliminate duplicates Z: 33 20.849 1.813 0.819 0.591 0.938 0.625 CB 1.092 45 residues pruned to eliminate duplicates Z: 98 71.968 2.231 1.105 0.587 0.928 0.619 CB 1.542 98 residues pruned to eliminate duplicates Z: 11 8.106 1.576 0.766 0.442 0.900 0.600 CB 1.087 11 residues pruned to eliminate duplicates Z: 62 50.851 2.181 1.023 0.565 0.885 0.574 CB 1.565 61 residues pruned to eliminate duplicates Z: 10 29.012 2.208 1.068 0.895 1.000 1.000 CA 1.518 10 residues pruned to eliminate duplicates Z: 8 2.381 1.427 0.469 0.239 0.714 0.571 N 0.813 Z: 6 3.059 1.728 -0.092 0.672 0.800 0.800 CB 0.930 Z: 37 38.811 2.108 0.941 0.568 0.944 0.667 CB 1.567 38 residues pruned to eliminate duplicates Z: 20 23.488 1.876 0.684 0.895 1.000 0.842 CB 1.222 20 residues pruned to eliminate duplicates Z: 24 31.018 2.011 0.815 0.700 1.000 0.783 CA 1.477 24 residues pruned to eliminate duplicates Z: 19 35.676 2.170 1.013 0.926 1.000 0.833 CB 1.350 19 residues pruned to eliminate duplicates Z: 8 2.572 1.615 0.012 0.210 0.857 0.714 CB 0.976 Z: 20 37.024 2.226 0.952 0.861 0.947 0.632 CB 1.516 20 residues pruned to eliminate duplicates Z: 84 55.064 2.124 0.981 0.505 0.928 0.663 CB 1.541 84 residues pruned to eliminate duplicates 7 1.947 1.867 -0.392 0.403 0.833 0.500 CB 0.930 ? Z: 52 50.902 2.161 1.191 0.632 0.922 0.627 CB 1.443 52 residues pruned to eliminate duplicates Z: 10 9.804 1.668 0.434 0.817 1.000 0.333 CB 1.037 10 residues pruned to eliminate duplicates Z: 74 48.485 1.974 0.945 0.611 0.973 0.726 CB 1.368 74 residues pruned to eliminate duplicates Z: 8 3.170 1.351 0.425 0.471 0.857 0.429 CB 0.747 Z: 24 23.661 2.119 0.797 0.553 0.870 0.391 CA 1.415 24 residues pruned to eliminate duplicates Z: 7 2.037 1.407 0.408 0.391 0.500 0.500 O 0.942 Z: 6 11.564 1.969 0.684 0.833 1.000 0.800 CB 1.170 13 residues pruned to eliminate duplicates Z: 11 13.864 1.891 0.707 0.379 1.000 0.600 CA 1.546 11 residues pruned to eliminate duplicates Z: 8 6.766 1.618 1.038 0.509 0.714 0.571 CB 1.076 Z: 10 13.904 1.886 1.099 0.703 0.889 0.778 CB 1.095 Z: 15 20.264 2.008 0.759 0.596 0.929 0.500 CB 1.507 15 residues pruned to eliminate duplicates Z: 19 28.564 2.010 0.749 0.937 1.000 0.833 CA 1.333 19 residues pruned to eliminate duplicates Z: 11 16.282 1.906 0.652 0.908 0.900 0.500 CA 1.290 11 residues pruned to eliminate duplicates Z: 7 3.667 1.706 1.281 0.558 0.667 0.667 CB 0.546 7 residues pruned to eliminate duplicates Z: 7 7.101 1.753 -0.209 0.848 1.000 0.833 C 1.552 Z: 53 54.009 2.294 1.059 0.605 0.904 0.596 CB 1.588 53 residues pruned to eliminate duplicates Z: 13 3.549 1.691 0.289 0.150 0.750 0.333 CB 0.965 13 residues pruned to eliminate duplicates Z: 23 27.191 1.947 0.792 0.814 0.955 0.909 CB 1.324 23 residues pruned to eliminate duplicates Z: 137 69.761 2.115 0.837 0.601 0.941 0.662 CB 1.486 137 residues pruned to eliminate duplicates Z: 26 12.517 1.816 0.555 0.323 0.840 0.440 CB 1.282 34 residues pruned to eliminate duplicates Z: 68 46.116 2.110 0.857 0.507 0.910 0.507 CB 1.567 68 residues pruned to eliminate duplicates Z: 20 25.767 1.946 0.621 0.913 1.000 0.789 CA 1.326 20 residues pruned to eliminate duplicates Z: 13 23.197 1.898 0.755 0.915 1.000 0.667 CA 1.421 13 residues pruned to eliminate duplicates Z: 36 29.485 1.977 0.724 0.670 0.943 0.657 CB 1.326 44 residues pruned to eliminate duplicates Z: 11 22.346 2.079 0.813 0.912 0.900 0.700 CB 1.476 12 residues pruned to eliminate duplicates Z: 12 19.922 1.839 1.117 0.890 0.909 0.727 CA 1.221 12 residues pruned to eliminate duplicates Z: 72 57.254 2.154 1.003 0.563 0.944 0.662 CB 1.569 70 residues pruned to eliminate duplicates Z: 19 26.163 1.993 0.681 0.900 1.000 0.833 CA 1.314 19 residues pruned to eliminate duplicates Z: 95 63.018 2.199 0.820 0.587 0.936 0.649 CB 1.596 95 residues pruned to eliminate duplicates Z: 7 2.830 1.405 0.284 0.338 0.833 0.667 N 0.917 5 residues pruned to eliminate duplicates Z: 109 72.698 2.196 1.044 0.613 0.917 0.620 CB 1.527 109 residues pruned to eliminate duplicates Z: 20 28.421 2.084 1.199 0.622 0.895 0.842 CB 1.416 20 residues pruned to eliminate duplicates Z: 16 10.066 1.775 0.893 0.340 0.800 0.600 CB 1.152 16 residues pruned to eliminate duplicates Z: 108 74.451 2.228 1.005 0.606 0.935 0.710 CB 1.559 108 residues pruned to eliminate duplicates Z: 19 37.582 2.223 0.878 0.938 1.000 0.833 CB 1.476 19 residues pruned to eliminate duplicates Z: 20 19.525 1.858 0.470 0.922 1.000 0.842 CA 1.153 20 residues pruned to eliminate duplicates Z: 18 30.900 2.020 0.935 0.953 1.000 0.882 CB 1.320 18 residues pruned to eliminate duplicates Z: 70 58.645 2.188 0.990 0.567 0.957 0.594 CB 1.589 70 residues pruned to eliminate duplicates Z: 11 18.789 1.952 0.587 0.923 1.000 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 25 33.876 1.990 0.922 0.814 1.000 0.708 CA 1.375 25 residues pruned to eliminate duplicates Z: 18 14.871 1.717 0.533 0.654 0.882 0.647 CB 1.346 18 residues pruned to eliminate duplicates Z: 18 8.164 1.515 0.289 0.577 0.765 0.706 CA 1.231 18 residues pruned to eliminate duplicates Z: 34 33.949 1.972 0.870 0.717 0.939 0.667 CB 1.402 34 residues pruned to eliminate duplicates Z: 41 39.748 2.078 0.924 0.604 0.900 0.725 CB 1.583 41 residues pruned to eliminate duplicates Z: 21 17.730 1.983 0.670 0.380 0.850 0.700 CA 1.602 21 residues pruned to eliminate duplicates Z: 98 67.505 2.192 1.034 0.566 0.938 0.588 CB 1.538 98 residues pruned to eliminate duplicates Z: 6 2.365 1.495 -0.039 0.501 0.800 0.600 CB 0.920 Z: 34 51.384 2.207 1.268 0.772 0.970 0.667 CB 1.449 34 residues pruned to eliminate duplicates Z: 19 34.646 2.196 0.725 0.950 1.000 0.833 CA 1.486 19 residues pruned to eliminate duplicates Z: 6 6.669 1.850 -0.205 0.822 1.000 1.000 C 1.534 6 residues pruned to eliminate duplicates Z: 32 39.514 2.038 0.941 0.779 1.000 0.806 CB 1.404 32 residues pruned to eliminate duplicates Z: 12 14.416 1.784 0.497 0.854 1.000 0.727 CA 1.202 12 residues pruned to eliminate duplicates Z: 13 25.614 2.114 0.823 0.891 1.000 0.917 CA 1.379 13 residues pruned to eliminate duplicates Z: 41 28.883 1.892 0.933 0.561 0.875 0.650 CB 1.345 23 residues pruned to eliminate duplicates Z: 10 8.705 1.657 0.803 0.540 0.778 0.667 CB 1.201 10 residues pruned to eliminate duplicates Z: 44 32.878 2.131 0.891 0.504 0.930 0.628 CB 1.332 44 residues pruned to eliminate duplicates Z: 75 53.894 2.195 1.046 0.542 0.892 0.689 CB 1.501 75 residues pruned to eliminate duplicates Z: 28 39.030 2.210 1.132 0.587 0.926 0.593 CB 1.583 28 residues pruned to eliminate duplicates Z: 8 4.512 1.745 0.553 0.308 0.714 0.714 CB 1.090 8 residues pruned to eliminate duplicates 278 residues left after pruning, divided into chains as follows: A: 36 B: 109 C: 133 CC for partial structure against native data = 47.69 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.521, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.606, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.717, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.741, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.745, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.745, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.747, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1825 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 402 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 39.278 2.059 1.256 0.897 0.952 0.714 CA 1.387 B: 19 49.990 2.316 1.129 0.919 1.000 0.778 CA 1.684 20 residues pruned to eliminate duplicates C: 11 37.680 2.494 0.761 0.898 1.000 0.600 CB 1.941 D: 12 30.455 2.417 0.635 0.873 1.000 0.545 CA 1.693 11 residues pruned to eliminate duplicates E: 12 29.730 2.151 1.107 0.913 1.000 0.727 CA 1.400 F: 12 29.909 2.138 1.058 0.889 1.000 0.909 CA 1.475 13 residues pruned to eliminate duplicates G: 18 30.023 2.397 0.260 0.926 1.000 1.000 CA 1.690 18 residues pruned to eliminate duplicates H: 18 46.287 2.410 0.901 0.938 1.000 0.824 CB 1.704 18 residues pruned to eliminate duplicates I: 12 31.738 2.402 0.711 0.869 1.000 0.545 CB 1.700 12 residues pruned to eliminate duplicates J: 19 44.914 2.296 0.917 0.896 1.000 0.833 CB 1.723 19 residues pruned to eliminate duplicates K: 12 20.502 2.151 0.848 0.831 0.909 0.818 CA 1.285 12 residues pruned to eliminate duplicates L: 11 24.129 2.331 0.692 0.877 0.900 0.800 CA 1.561 11 residues pruned to eliminate duplicates M: 19 48.302 2.309 1.064 0.900 1.000 0.778 CA 1.707 19 residues pruned to eliminate duplicates N: 19 45.378 2.285 1.124 0.925 1.000 0.778 CB 1.546 O: 13 31.781 2.286 1.013 0.872 1.000 0.667 CB 1.453 13 residues pruned to eliminate duplicates P: 105 71.514 2.222 0.945 0.600 0.923 0.577 CB 1.597 19 residues pruned to eliminate duplicates Q: 19 42.377 2.350 1.112 0.944 0.944 0.444 CA 1.476 19 residues pruned to eliminate duplicates R: 37 40.540 2.227 0.780 0.607 0.917 0.694 CB 1.680 37 residues pruned to eliminate duplicates S: 108 76.320 2.283 0.972 0.612 0.916 0.636 CB 1.610 44 residues pruned to eliminate duplicates T: 13 29.332 2.302 0.832 0.877 1.000 0.833 CA 1.458 13 residues pruned to eliminate duplicates U: 20 42.461 2.273 1.219 0.922 0.947 0.737 CB 1.433 20 residues pruned to eliminate duplicates V: 27 34.030 2.073 0.801 0.620 1.000 0.654 CA 1.597 27 residues pruned to eliminate duplicates W: 76 49.455 2.222 0.678 0.523 0.907 0.600 CA 1.652 72 residues pruned to eliminate duplicates X: 19 47.253 2.334 0.968 0.886 1.000 0.722 CA 1.749 19 residues pruned to eliminate duplicates Y: 19 39.740 2.319 1.293 0.841 0.889 0.500 CB 1.478 19 residues pruned to eliminate duplicates Z: 11 39.187 2.300 1.339 0.916 1.000 0.900 CB 1.626 11 residues pruned to eliminate duplicates Z: 38 38.886 2.194 0.724 0.588 0.919 0.676 CA 1.690 38 residues pruned to eliminate duplicates Z: 18 46.180 2.412 0.927 0.935 1.000 0.706 CB 1.679 18 residues pruned to eliminate duplicates Z: 11 32.889 2.494 0.736 0.898 0.900 0.800 CA 1.909 11 residues pruned to eliminate duplicates Z: 12 22.096 2.054 0.494 0.920 1.000 0.818 CA 1.528 12 residues pruned to eliminate duplicates Z: 110 78.156 2.240 1.017 0.611 0.936 0.706 CB 1.595 110 residues pruned to eliminate duplicates Z: 19 35.549 2.297 0.733 0.921 1.000 0.778 CA 1.481 19 residues pruned to eliminate duplicates Z: 72 59.668 2.239 0.933 0.590 0.930 0.465 CB 1.614 72 residues pruned to eliminate duplicates Z: 37 30.751 2.091 0.780 0.504 0.861 0.639 CB 1.592 37 residues pruned to eliminate duplicates Z: 19 40.452 2.372 1.130 0.946 0.944 0.944 CA 1.382 19 residues pruned to eliminate duplicates Z: 11 34.371 2.330 1.279 0.879 0.900 0.700 CA 1.650 11 residues pruned to eliminate duplicates Z: 20 42.209 2.252 0.959 0.918 1.000 0.684 CB 1.547 20 residues pruned to eliminate duplicates Z: 10 36.451 2.418 1.364 0.907 0.889 0.778 CA 1.700 10 residues pruned to eliminate duplicates Z: 19 49.354 2.378 1.394 0.944 0.944 0.556 CB 1.498 19 residues pruned to eliminate duplicates Z: 25 25.448 1.978 0.726 0.615 0.958 0.667 CA 1.424 25 residues pruned to eliminate duplicates Z: 20 27.477 1.942 0.784 0.903 1.000 0.474 CB 1.297 Z: 13 26.881 2.286 0.680 0.898 0.917 0.583 CA 1.576 13 residues pruned to eliminate duplicates Z: 37 35.665 2.178 0.652 0.556 0.944 0.694 CB 1.656 37 residues pruned to eliminate duplicates Z: 12 23.285 2.022 0.842 0.838 1.000 0.909 CA 1.409 12 residues pruned to eliminate duplicates Z: 38 30.604 2.182 0.741 0.472 0.919 0.595 CB 1.483 38 residues pruned to eliminate duplicates Z: 11 28.734 2.414 0.685 0.893 1.000 0.700 CA 1.604 11 residues pruned to eliminate duplicates Z: 11 35.729 2.508 0.908 0.895 1.000 0.700 CA 1.693 11 residues pruned to eliminate duplicates Z: 20 21.975 1.946 0.661 0.713 0.895 0.842 CA 1.437 20 residues pruned to eliminate duplicates Z: 19 45.501 2.372 1.252 0.942 0.944 0.556 CB 1.474 19 residues pruned to eliminate duplicates Z: 23 27.971 2.137 0.563 0.636 0.955 0.727 CA 1.647 23 residues pruned to eliminate duplicates Z: 26 30.239 2.185 0.789 0.529 0.960 0.480 CA 1.566 26 residues pruned to eliminate duplicates Z: 8 11.048 1.565 0.566 0.848 1.000 1.000 O 1.265 Z: 12 18.241 1.974 0.469 0.915 0.909 0.727 CA 1.475 12 residues pruned to eliminate duplicates Z: 19 28.708 2.012 0.970 0.946 0.889 0.611 CB 1.328 Z: 10 32.749 2.355 1.422 0.893 0.889 0.889 CA 1.545 10 residues pruned to eliminate duplicates Z: 77 61.178 2.277 0.969 0.606 0.934 0.671 CB 1.514 77 residues pruned to eliminate duplicates Z: 19 28.151 1.966 0.861 0.948 0.944 0.611 CB 1.326 19 residues pruned to eliminate duplicates Z: 13 21.301 1.986 0.514 0.856 1.000 0.917 CA 1.508 13 residues pruned to eliminate duplicates Z: 18 48.260 2.373 1.159 0.932 0.941 0.765 CB 1.695 18 residues pruned to eliminate duplicates Z: 76 54.777 2.210 0.866 0.513 0.920 0.627 CB 1.646 76 residues pruned to eliminate duplicates Z: 36 43.056 2.252 0.893 0.575 0.914 0.629 CB 1.737 36 residues pruned to eliminate duplicates Z: 19 43.538 2.387 1.196 0.916 0.889 0.722 CB 1.555 19 residues pruned to eliminate duplicates Z: 19 25.541 1.976 0.795 0.891 0.944 0.500 CB 1.292 19 residues pruned to eliminate duplicates Z: 26 25.840 1.974 0.716 0.618 0.960 0.680 CA 1.421 24 residues pruned to eliminate duplicates Z: 11 20.417 2.143 0.321 0.904 1.000 0.800 CA 1.624 11 residues pruned to eliminate duplicates Z: 12 27.775 2.390 0.711 0.919 1.000 0.818 CA 1.443 12 residues pruned to eliminate duplicates Z: 10 32.620 2.228 1.303 0.907 1.000 0.889 CB 1.507 10 residues pruned to eliminate duplicates Z: 13 18.380 1.955 0.343 0.928 1.000 1.000 CA 1.415 13 residues pruned to eliminate duplicates Z: 19 40.480 2.362 1.014 0.925 0.944 0.667 CA 1.490 19 residues pruned to eliminate duplicates Z: 19 33.264 2.028 1.019 0.920 1.000 0.611 CB 1.349 20 residues pruned to eliminate duplicates Z: 11 24.695 2.038 1.186 0.890 0.900 0.800 CB 1.401 11 residues pruned to eliminate duplicates Z: 18 38.032 2.033 1.168 0.930 1.000 0.647 CB 1.463 18 residues pruned to eliminate duplicates Z: 12 32.178 2.363 0.938 0.901 1.000 0.727 CA 1.512 12 residues pruned to eliminate duplicates Z: 37 30.909 1.987 0.652 0.698 0.972 0.694 CB 1.348 19 residues pruned to eliminate duplicates Z: 76 52.491 2.211 0.741 0.527 0.947 0.653 CB 1.621 76 residues pruned to eliminate duplicates Z: 47 40.568 2.183 0.818 0.503 0.935 0.652 CA 1.607 47 residues pruned to eliminate duplicates Z: 109 74.287 2.232 0.942 0.609 0.926 0.648 CB 1.606 109 residues pruned to eliminate duplicates Z: 10 25.657 2.388 0.721 0.889 1.000 0.889 CA 1.498 10 residues pruned to eliminate duplicates Z: 44 36.606 2.242 0.778 0.506 0.907 0.558 CB 1.534 44 residues pruned to eliminate duplicates Z: 19 47.297 2.355 1.159 0.937 1.000 0.611 CA 1.526 19 residues pruned to eliminate duplicates Z: 12 30.807 2.365 0.828 0.906 1.000 0.818 CA 1.528 12 residues pruned to eliminate duplicates Z: 19 29.699 1.999 0.825 0.910 1.000 0.333 CB 1.361 19 residues pruned to eliminate duplicates Z: 20 25.485 1.929 0.878 0.915 0.895 0.421 CB 1.275 20 residues pruned to eliminate duplicates Z: 18 49.417 2.429 1.137 0.947 0.941 0.529 CA 1.695 18 residues pruned to eliminate duplicates Z: 12 34.037 2.130 1.275 0.923 1.000 0.818 CA 1.489 12 residues pruned to eliminate duplicates Z: 12 25.682 2.071 0.696 0.888 1.000 0.818 CB 1.588 12 residues pruned to eliminate duplicates Z: 11 34.652 2.291 1.226 0.917 1.000 0.700 CA 1.516 11 residues pruned to eliminate duplicates Z: 43 40.821 2.172 0.809 0.555 0.905 0.714 CB 1.681 43 residues pruned to eliminate duplicates Z: 19 41.390 2.326 1.072 0.915 0.889 0.611 CB 1.609 19 residues pruned to eliminate duplicates Z: 27 31.909 2.252 0.711 0.557 0.923 0.538 CA 1.665 27 residues pruned to eliminate duplicates Z: 109 73.244 2.264 0.859 0.602 0.944 0.620 CB 1.609 109 residues pruned to eliminate duplicates Z: 71 35.160 1.940 0.496 0.604 0.929 0.671 CB 1.413 71 residues pruned to eliminate duplicates Z: 18 49.376 2.434 1.085 0.934 1.000 0.765 CB 1.646 18 residues pruned to eliminate duplicates Z: 73 51.758 2.207 0.808 0.513 0.931 0.611 CB 1.622 73 residues pruned to eliminate duplicates Z: 42 30.593 2.061 0.762 0.519 0.878 0.610 CA 1.470 42 residues pruned to eliminate duplicates Z: 19 26.015 2.034 0.617 0.924 1.000 0.667 CA 1.310 19 residues pruned to eliminate duplicates Z: 76 52.573 2.214 0.770 0.522 0.947 0.613 CB 1.601 76 residues pruned to eliminate duplicates Z: 7 7.246 1.777 0.233 0.691 0.833 0.500 CA 1.361 6 residues pruned to eliminate duplicates Z: 19 46.649 2.361 1.192 0.946 0.944 0.500 CB 1.556 19 residues pruned to eliminate duplicates Z: 9 7.191 2.080 0.505 0.465 0.750 0.500 CB 1.123 9 residues pruned to eliminate duplicates Z: 18 48.253 2.289 1.344 0.898 1.000 0.412 CB 1.560 18 residues pruned to eliminate duplicates Z: 11 26.084 2.394 0.588 0.887 1.000 0.800 CA 1.564 11 residues pruned to eliminate duplicates Z: 20 23.490 1.914 0.618 0.874 1.000 0.579 CA 1.266 20 residues pruned to eliminate duplicates Z: 29 23.034 1.884 0.617 0.545 0.964 0.679 CB 1.417 29 residues pruned to eliminate duplicates Z: 38 26.409 1.935 0.419 0.706 1.000 0.676 CB 1.311 38 residues pruned to eliminate duplicates Z: 19 46.706 2.307 1.117 0.946 1.000 0.722 CB 1.559 19 residues pruned to eliminate duplicates Z: 18 27.938 2.043 0.713 0.940 1.000 0.706 CB 1.345 18 residues pruned to eliminate duplicates Z: 20 13.504 1.868 0.556 0.358 0.842 0.526 CB 1.475 20 residues pruned to eliminate duplicates Z: 20 46.978 2.267 1.235 0.882 0.947 0.526 CB 1.624 20 residues pruned to eliminate duplicates Z: 52 44.480 2.169 0.855 0.541 0.922 0.706 CA 1.613 52 residues pruned to eliminate duplicates Z: 17 12.484 2.034 0.563 0.351 0.812 0.438 CB 1.420 17 residues pruned to eliminate duplicates Z: 13 23.919 1.987 0.800 0.912 1.000 0.500 CA 1.368 14 residues pruned to eliminate duplicates Z: 16 48.596 2.426 1.144 0.929 1.000 0.400 CB 1.688 16 residues pruned to eliminate duplicates Z: 6 4.337 2.091 -0.416 0.678 0.800 0.800 CB 1.685 Z: 14 13.047 2.125 0.397 0.405 0.923 0.462 CB 1.459 14 residues pruned to eliminate duplicates Z: 109 74.171 2.247 0.898 0.608 0.954 0.704 CB 1.584 108 residues pruned to eliminate duplicates Z: 37 38.262 2.195 0.883 0.544 0.889 0.722 CB 1.663 37 residues pruned to eliminate duplicates Z: 11 33.104 2.194 1.256 0.910 1.000 0.900 CA 1.500 11 residues pruned to eliminate duplicates Z: 12 23.260 2.068 0.539 0.913 1.000 0.909 CA 1.559 12 residues pruned to eliminate duplicates Z: 13 20.178 2.019 0.475 0.883 1.000 0.833 CA 1.414 13 residues pruned to eliminate duplicates Z: 12 20.559 1.979 0.515 0.931 1.000 0.818 CA 1.445 12 residues pruned to eliminate duplicates Z: 11 31.871 2.167 1.175 0.888 1.000 0.700 CB 1.540 11 residues pruned to eliminate duplicates Z: 11 7.269 1.622 0.548 0.411 0.900 0.600 N 1.116 Z: 11 26.931 2.164 0.963 0.889 1.000 0.900 CA 1.444 11 residues pruned to eliminate duplicates Z: 34 37.834 2.111 0.768 0.754 0.970 0.727 CB 1.451 28 residues pruned to eliminate duplicates Z: 76 57.327 2.257 0.890 0.543 0.907 0.653 CB 1.641 76 residues pruned to eliminate duplicates Z: 31 36.473 2.096 0.787 0.750 1.000 0.633 CB 1.422 31 residues pruned to eliminate duplicates Z: 13 19.240 1.917 0.550 0.937 1.000 0.917 CA 1.301 13 residues pruned to eliminate duplicates Z: 12 19.155 2.006 0.651 0.828 1.000 0.909 CA 1.313 12 residues pruned to eliminate duplicates Z: 18 19.333 2.015 0.246 0.948 1.000 0.706 CB 1.290 18 residues pruned to eliminate duplicates Z: 19 24.271 2.048 0.427 0.921 1.000 0.722 CB 1.378 19 residues pruned to eliminate duplicates Z: 27 28.352 1.972 0.847 0.598 1.000 0.769 CB 1.390 27 residues pruned to eliminate duplicates Z: 10 5.966 1.570 0.322 0.337 0.889 0.444 N 1.287 Z: 20 44.606 2.256 1.335 0.928 0.947 0.579 CB 1.436 20 residues pruned to eliminate duplicates Z: 108 77.340 2.276 0.934 0.619 0.935 0.664 CB 1.624 109 residues pruned to eliminate duplicates Z: 10 33.072 2.251 1.613 0.908 0.889 0.778 CB 1.497 10 residues pruned to eliminate duplicates Z: 13 17.779 1.858 0.422 0.930 1.000 0.917 CA 1.359 13 residues pruned to eliminate duplicates Z: 13 24.044 2.009 0.689 0.883 1.000 0.667 CA 1.479 13 residues pruned to eliminate duplicates Z: 7 7.935 1.737 0.703 0.679 0.833 0.667 CA 1.115 7 residues pruned to eliminate duplicates Z: 14 12.529 1.748 0.325 0.831 1.000 0.692 CA 1.127 14 residues pruned to eliminate duplicates Z: 8 3.095 1.985 0.182 0.256 0.571 0.429 CB 1.155 8 residues pruned to eliminate duplicates Z: 18 42.678 2.427 0.715 0.927 1.000 0.647 CB 1.742 18 residues pruned to eliminate duplicates Z: 12 14.758 1.973 0.231 0.926 0.909 0.818 CA 1.413 12 residues pruned to eliminate duplicates Z: 55 35.288 1.931 0.514 0.703 0.963 0.815 CA 1.418 55 residues pruned to eliminate duplicates Z: 24 31.531 2.123 0.710 0.702 0.957 0.696 CB 1.575 23 residues pruned to eliminate duplicates Z: 38 27.388 1.920 0.449 0.691 0.973 0.649 CB 1.396 38 residues pruned to eliminate duplicates Z: 12 27.778 2.336 0.858 0.924 0.909 0.545 CA 1.490 12 residues pruned to eliminate duplicates Z: 37 28.018 1.968 0.529 0.685 0.972 0.722 CB 1.347 37 residues pruned to eliminate duplicates Z: 109 68.588 2.251 0.821 0.588 0.926 0.620 CB 1.598 109 residues pruned to eliminate duplicates Z: 19 44.646 2.377 0.988 0.945 0.944 0.667 CB 1.632 19 residues pruned to eliminate duplicates Z: 19 23.917 2.254 0.726 0.555 0.833 0.444 CA 1.648 19 residues pruned to eliminate duplicates Z: 37 39.836 2.059 0.889 0.721 0.972 0.722 CB 1.438 34 residues pruned to eliminate duplicates Z: 82 49.832 2.069 0.758 0.597 0.963 0.667 CB 1.441 86 residues pruned to eliminate duplicates Z: 12 6.147 1.691 0.418 0.384 0.727 0.545 CB 1.203 6 residues pruned to eliminate duplicates Z: 12 18.235 1.956 0.384 0.894 1.000 0.909 CA 1.457 12 residues pruned to eliminate duplicates Z: 46 42.250 2.162 1.071 0.619 0.889 0.622 CB 1.415 46 residues pruned to eliminate duplicates Z: 6 7.959 1.835 0.386 0.758 1.000 0.400 CA 1.113 6 residues pruned to eliminate duplicates Z: 14 15.115 1.748 0.371 0.857 1.000 0.692 CA 1.289 14 residues pruned to eliminate duplicates Z: 17 24.982 1.997 0.725 0.866 1.000 0.500 CB 1.327 17 residues pruned to eliminate duplicates Z: 7 6.705 1.712 0.698 0.812 1.000 0.833 CB 0.718 7 residues pruned to eliminate duplicates Z: 32 23.835 2.031 0.636 0.504 0.871 0.677 CB 1.473 32 residues pruned to eliminate duplicates Z: 22 33.236 2.008 1.023 0.852 1.000 0.857 CA 1.321 22 residues pruned to eliminate duplicates Z: 18 26.989 2.081 0.719 0.929 1.000 0.765 CA 1.280 18 residues pruned to eliminate duplicates Z: 18 51.705 2.413 1.128 0.950 1.000 0.706 CB 1.684 18 residues pruned to eliminate duplicates Z: 11 33.337 2.246 1.222 0.906 1.000 1.000 CA 1.503 11 residues pruned to eliminate duplicates Z: 9 6.944 2.001 0.561 0.374 0.750 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 62 38.486 2.096 0.710 0.502 0.934 0.639 CB 1.468 62 residues pruned to eliminate duplicates Z: 7 7.819 1.867 0.436 0.738 0.833 0.833 CA 1.154 7 residues pruned to eliminate duplicates Z: 38 40.606 2.211 0.823 0.595 0.919 0.703 CA 1.646 38 residues pruned to eliminate duplicates Z: 18 19.043 2.016 0.313 0.906 1.000 0.941 CA 1.241 18 residues pruned to eliminate duplicates Z: 11 29.464 2.206 1.212 0.862 0.900 0.700 CA 1.558 11 residues pruned to eliminate duplicates Z: 19 11.199 1.657 0.521 0.464 0.778 0.556 CA 1.396 19 residues pruned to eliminate duplicates Z: 10 23.315 2.174 1.046 0.867 0.889 0.333 CB 1.438 10 residues pruned to eliminate duplicates Z: 48 36.596 1.953 0.669 0.719 0.979 0.638 CB 1.373 48 residues pruned to eliminate duplicates Z: 25 22.418 2.111 0.943 0.391 0.875 0.500 CB 1.431 25 residues pruned to eliminate duplicates Z: 12 17.382 1.966 0.458 0.920 0.909 0.818 CA 1.416 12 residues pruned to eliminate duplicates Z: 11 21.242 2.134 0.523 0.879 0.900 0.600 CA 1.665 11 residues pruned to eliminate duplicates Z: 75 51.123 2.214 0.839 0.573 0.905 0.541 CB 1.502 75 residues pruned to eliminate duplicates Z: 32 32.259 2.059 0.690 0.725 0.968 0.613 CB 1.405 32 residues pruned to eliminate duplicates Z: 9 5.021 1.679 0.004 0.436 1.000 0.500 O 1.125 Z: 88 43.647 2.006 0.628 0.567 0.943 0.701 CB 1.425 88 residues pruned to eliminate duplicates Z: 37 35.323 2.059 0.852 0.668 0.944 0.583 CB 1.400 37 residues pruned to eliminate duplicates Z: 94 66.209 2.303 0.809 0.574 0.925 0.688 CB 1.659 94 residues pruned to eliminate duplicates Z: 18 44.050 2.334 0.906 0.945 1.000 0.588 CB 1.662 18 residues pruned to eliminate duplicates Z: 19 26.261 2.313 0.303 0.907 1.000 0.889 CA 1.461 19 residues pruned to eliminate duplicates Z: 54 44.571 2.196 0.962 0.635 0.906 0.491 CB 1.382 54 residues pruned to eliminate duplicates Z: 35 36.474 2.085 0.816 0.727 0.941 0.647 CB 1.431 35 residues pruned to eliminate duplicates Z: 7 9.315 1.599 0.534 0.885 1.000 1.000 CB 1.120 7 residues pruned to eliminate duplicates Z: 20 16.977 1.903 0.294 0.900 1.000 0.842 CA 1.130 20 residues pruned to eliminate duplicates Z: 12 8.141 1.641 0.689 0.568 0.818 0.364 CB 1.014 Z: 51 41.445 2.154 0.747 0.525 0.960 0.640 CB 1.583 51 residues pruned to eliminate duplicates Z: 17 27.123 2.103 1.100 0.656 0.938 0.750 CB 1.417 17 residues pruned to eliminate duplicates Z: 20 21.588 2.006 0.719 0.472 0.947 0.789 CB 1.560 20 residues pruned to eliminate duplicates Z: 75 57.306 2.257 0.848 0.602 0.919 0.554 CB 1.577 75 residues pruned to eliminate duplicates Z: 22 22.853 1.907 0.798 0.621 0.952 0.667 CB 1.362 22 residues pruned to eliminate duplicates Z: 18 46.756 2.409 1.038 0.947 0.941 0.647 CB 1.697 18 residues pruned to eliminate duplicates Z: 66 45.000 2.260 0.763 0.555 0.862 0.615 CB 1.542 66 residues pruned to eliminate duplicates Z: 25 24.897 1.949 0.745 0.621 0.958 0.708 CA 1.392 25 residues pruned to eliminate duplicates Z: 86 44.065 2.009 0.651 0.612 0.906 0.682 CB 1.430 172 residues pruned to eliminate duplicates Z: 9 3.982 1.551 0.554 0.184 0.750 0.250 N 1.139 9 residues pruned to eliminate duplicates Z: 110 73.414 2.249 0.896 0.607 0.945 0.706 CB 1.577 110 residues pruned to eliminate duplicates Z: 19 28.399 1.913 0.888 0.931 1.000 0.333 CB 1.295 19 residues pruned to eliminate duplicates Z: 20 16.898 1.918 0.241 0.908 1.000 0.737 CA 1.157 20 residues pruned to eliminate duplicates Z: 7 4.632 1.790 -0.033 0.481 0.833 0.667 C 1.335 8 residues pruned to eliminate duplicates Z: 19 29.355 2.232 0.665 0.864 1.000 0.833 CA 1.364 19 residues pruned to eliminate duplicates Z: 110 70.172 2.247 0.800 0.612 0.936 0.670 CB 1.597 110 residues pruned to eliminate duplicates Z: 66 62.139 2.265 1.035 0.643 0.938 0.615 CB 1.558 66 residues pruned to eliminate duplicates Z: 23 33.206 2.028 0.752 0.775 1.000 0.818 CA 1.563 23 residues pruned to eliminate duplicates Z: 33 28.909 2.143 0.820 0.482 0.844 0.562 CA 1.580 33 residues pruned to eliminate duplicates Z: 51 36.532 2.104 0.762 0.502 0.920 0.620 CA 1.512 51 residues pruned to eliminate duplicates Z: 20 29.003 2.110 0.757 0.896 0.947 0.737 CB 1.358 20 residues pruned to eliminate duplicates Z: 26 32.205 2.245 0.763 0.687 0.920 0.720 CB 1.491 Z: 25 18.721 1.806 0.376 0.752 0.958 0.792 CB 1.282 25 residues pruned to eliminate duplicates Z: 7 2.856 1.767 -0.089 0.328 0.667 0.500 CB 1.312 Z: 63 47.693 2.180 0.882 0.551 0.887 0.629 CB 1.583 63 residues pruned to eliminate duplicates Z: 18 30.980 2.041 0.901 0.931 1.000 0.706 CA 1.353 18 residues pruned to eliminate duplicates Z: 96 68.136 2.246 0.857 0.598 0.937 0.579 CA 1.629 96 residues pruned to eliminate duplicates Z: 7 8.286 1.968 0.011 0.702 1.000 0.667 CA 1.413 7 residues pruned to eliminate duplicates Z: 32 41.974 2.209 0.776 0.661 0.968 0.742 CA 1.711 32 residues pruned to eliminate duplicates Z: 38 36.404 2.124 0.742 0.581 0.892 0.649 CB 1.678 38 residues pruned to eliminate duplicates Z: 96 70.509 2.277 0.844 0.614 0.937 0.684 CA 1.650 96 residues pruned to eliminate duplicates Z: 10 6.009 1.656 0.607 0.285 0.889 0.667 C 1.079 Z: 11 18.049 1.974 0.584 0.822 1.000 0.900 CA 1.380 11 residues pruned to eliminate duplicates Z: 109 72.216 2.253 0.855 0.602 0.944 0.741 CB 1.597 135 residues pruned to eliminate duplicates Z: 9 5.736 1.676 0.482 0.280 0.750 0.250 CA 1.395 16 residues pruned to eliminate duplicates Z: 7 8.431 1.560 0.722 0.755 0.833 0.667 CA 1.225 7 residues pruned to eliminate duplicates Z: 11 9.997 1.835 0.021 0.914 1.000 0.900 CB 1.193 11 residues pruned to eliminate duplicates Z: 6 5.317 1.784 0.140 0.627 0.800 0.800 CB 1.298 Z: 97 59.163 2.187 0.839 0.551 0.896 0.594 CA 1.595 97 residues pruned to eliminate duplicates Z: 17 23.580 2.068 0.557 0.947 1.000 0.875 CA 1.265 17 residues pruned to eliminate duplicates Z: 20 24.546 2.021 1.024 0.550 0.895 0.526 CB 1.466 21 residues pruned to eliminate duplicates Z: 40 32.116 2.149 0.695 0.516 0.974 0.564 CB 1.426 Z: 22 28.027 1.967 0.789 0.831 1.000 0.667 CA 1.306 22 residues pruned to eliminate duplicates Z: 6 7.106 1.907 0.326 0.742 1.000 0.400 CB 1.012 6 residues pruned to eliminate duplicates Z: 16 20.503 2.214 0.791 0.421 0.933 0.667 CA 1.554 16 residues pruned to eliminate duplicates Z: 11 5.532 1.754 0.433 0.262 0.800 0.200 CA 1.142 11 residues pruned to eliminate duplicates Z: 19 19.200 2.014 0.401 0.922 1.000 0.944 CA 1.128 19 residues pruned to eliminate duplicates Z: 19 23.217 1.908 0.593 0.880 1.000 0.667 CB 1.305 19 residues pruned to eliminate duplicates Z: 47 45.941 2.294 0.943 0.539 0.913 0.630 CA 1.602 47 residues pruned to eliminate duplicates Z: 9 3.021 1.520 -0.032 0.538 1.000 0.625 CB 0.699 Z: 19 20.896 1.901 0.723 0.556 1.000 0.667 CB 1.425 19 residues pruned to eliminate duplicates Z: 39 35.249 2.141 0.704 0.536 0.947 0.658 CA 1.597 39 residues pruned to eliminate duplicates Z: 33 34.374 2.031 0.675 0.730 1.000 0.625 CB 1.452 33 residues pruned to eliminate duplicates Z: 18 24.340 2.012 0.652 0.917 0.941 0.882 CB 1.332 18 residues pruned to eliminate duplicates Z: 15 17.575 2.049 0.953 0.438 0.929 0.357 CB 1.347 6 residues pruned to eliminate duplicates Z: 75 57.282 2.237 0.875 0.601 0.932 0.622 CB 1.547 75 residues pruned to eliminate duplicates Z: 36 24.912 1.892 0.571 0.642 0.971 0.771 CB 1.276 36 residues pruned to eliminate duplicates Z: 27 33.309 1.997 0.990 0.780 0.962 0.615 CA 1.336 27 residues pruned to eliminate duplicates Z: 8 7.346 1.664 0.272 0.679 0.857 0.714 N 1.299 7 residues pruned to eliminate duplicates Z: 32 27.169 1.944 0.542 0.731 0.968 0.742 CB 1.366 32 residues pruned to eliminate duplicates Z: 8 3.713 1.505 0.355 0.470 0.714 0.429 N 0.993 Z: 25 18.798 2.084 0.573 0.416 0.792 0.458 CB 1.614 Z: 53 41.359 2.259 0.736 0.480 0.942 0.519 CB 1.584 127 residues pruned to eliminate duplicates Z: 7 3.970 1.640 0.112 0.380 0.833 0.500 CB 1.211 Z: 11 18.221 2.057 0.639 0.811 1.000 0.700 CA 1.303 11 residues pruned to eliminate duplicates Z: 20 16.946 1.921 0.226 0.903 1.000 0.947 CA 1.177 20 residues pruned to eliminate duplicates Z: 18 24.915 2.030 0.562 0.911 1.000 0.706 CA 1.351 18 residues pruned to eliminate duplicates Z: 17 3.714 1.519 0.160 0.257 0.688 0.562 CB 1.013 Z: 30 39.290 2.113 0.822 0.777 1.000 0.793 CB 1.484 30 residues pruned to eliminate duplicates Z: 40 36.905 2.108 0.832 0.572 0.897 0.590 CB 1.590 40 residues pruned to eliminate duplicates Z: 26 21.549 2.073 0.850 0.389 0.840 0.520 CB 1.504 26 residues pruned to eliminate duplicates Z: 19 22.787 1.961 0.565 0.899 1.000 0.944 CA 1.251 19 residues pruned to eliminate duplicates Z: 11 12.297 1.854 0.209 0.917 1.000 0.900 CB 1.224 11 residues pruned to eliminate duplicates Z: 6 2.488 1.360 0.250 0.425 0.800 0.600 CB 0.885 7 1.709 1.372 0.089 0.459 0.833 0.333 CB 0.584 ? Z: 34 34.203 2.106 0.857 0.622 0.909 0.636 CA 1.493 34 residues pruned to eliminate duplicates Z: 19 14.905 1.930 0.198 0.911 1.000 1.000 CA 1.077 19 residues pruned to eliminate duplicates Z: 21 18.531 1.985 0.343 0.678 0.950 0.750 CA 1.389 21 residues pruned to eliminate duplicates Z: 21 25.731 2.019 0.551 0.879 1.000 0.700 CA 1.332 21 residues pruned to eliminate duplicates Z: 16 14.204 1.936 0.607 0.400 1.000 0.600 CB 1.310 16 residues pruned to eliminate duplicates Z: 20 20.483 1.874 0.665 0.884 0.947 0.737 CB 1.148 20 residues pruned to eliminate duplicates Z: 18 21.329 2.144 0.855 0.471 0.882 0.647 CA 1.517 18 residues pruned to eliminate duplicates Z: 17 19.341 2.048 0.386 0.924 1.000 0.875 CA 1.197 17 residues pruned to eliminate duplicates Z: 99 62.217 2.226 0.772 0.584 0.918 0.694 CB 1.600 99 residues pruned to eliminate duplicates Z: 10 6.777 1.522 0.686 0.639 0.778 0.444 CB 0.994 Z: 13 13.421 1.772 0.199 0.873 1.000 0.833 CA 1.329 13 residues pruned to eliminate duplicates Z: 109 68.524 2.248 0.839 0.600 0.898 0.611 CB 1.613 109 residues pruned to eliminate duplicates Z: 59 65.464 2.332 1.025 0.647 0.966 0.690 CB 1.644 Z: 32 35.377 2.079 0.730 0.747 0.968 0.710 CA 1.464 32 residues pruned to eliminate duplicates Z: 16 24.150 2.119 0.838 0.507 1.000 0.533 CA 1.589 16 residues pruned to eliminate duplicates Z: 40 34.555 1.966 0.732 0.677 0.974 0.641 CB 1.416 40 residues pruned to eliminate duplicates Z: 11 25.564 2.101 0.775 0.888 1.000 0.700 CA 1.561 Z: 19 24.128 2.211 0.596 0.835 0.944 0.833 CA 1.278 19 residues pruned to eliminate duplicates Z: 65 48.993 2.285 0.826 0.457 0.922 0.547 CB 1.664 134 residues pruned to eliminate duplicates Z: 19 22.332 1.970 0.621 0.898 1.000 0.778 CA 1.178 19 residues pruned to eliminate duplicates Z: 11 10.058 1.786 0.335 0.777 0.800 0.500 CB 1.306 11 residues pruned to eliminate duplicates Z: 11 5.356 1.606 0.200 0.309 0.900 0.200 N 1.207 11 residues pruned to eliminate duplicates Z: 19 17.858 2.022 0.257 0.912 0.944 0.944 CA 1.241 19 residues pruned to eliminate duplicates Z: 39 46.921 2.220 1.194 0.721 0.868 0.474 CB 1.474 Z: 7 8.402 1.672 0.831 0.745 0.833 0.833 CB 1.080 Z: 25 27.628 2.151 0.975 0.439 0.875 0.542 CB 1.615 25 residues pruned to eliminate duplicates Z: 7 10.774 1.934 0.349 0.842 1.000 0.833 CA 1.256 7 residues pruned to eliminate duplicates Z: 13 15.151 1.788 0.483 0.858 0.917 0.750 CA 1.325 13 residues pruned to eliminate duplicates Z: 53 34.042 2.158 0.644 0.465 0.923 0.654 CB 1.494 7 residues pruned to eliminate duplicates Z: 21 29.046 2.030 1.030 0.650 0.950 0.500 CB 1.443 20 residues pruned to eliminate duplicates Z: 12 15.752 1.999 0.466 0.789 0.818 0.545 CA 1.537 12 residues pruned to eliminate duplicates Z: 10 10.293 2.109 0.446 0.331 1.000 0.333 CB 1.353 10 residues pruned to eliminate duplicates Z: 16 11.300 1.850 0.720 0.386 0.733 0.467 CB 1.412 16 residues pruned to eliminate duplicates Z: 19 34.462 2.280 0.907 0.900 0.889 0.611 CB 1.502 19 residues pruned to eliminate duplicates Z: 11 11.947 1.774 0.463 0.817 1.000 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 9 14.430 2.049 0.731 0.665 0.875 0.750 CB 1.411 9 residues pruned to eliminate duplicates Z: 7 2.628 1.151 0.344 0.413 1.000 0.333 N 0.760 Using tripeptides from previous cycle as seeds Z: 21 21.264 1.885 0.499 0.904 1.000 0.850 CA 1.198 21 residues pruned to eliminate duplicates Z: 36 34.416 2.075 0.606 0.742 0.971 0.714 CB 1.447 36 residues pruned to eliminate duplicates Z: 36 34.046 2.049 0.649 0.736 0.971 0.714 CB 1.419 35 residues pruned to eliminate duplicates Z: 19 18.763 1.933 0.402 0.895 1.000 0.833 CA 1.170 19 residues pruned to eliminate duplicates Z: 34 40.703 2.144 0.851 0.735 0.970 0.667 CB 1.491 34 residues pruned to eliminate duplicates Z: 39 35.662 2.002 0.748 0.708 0.974 0.632 CB 1.405 37 residues pruned to eliminate duplicates Z: 20 27.887 1.947 0.949 0.907 0.947 0.789 CB 1.265 23 residues pruned to eliminate duplicates Z: 20 28.740 1.933 0.836 0.906 1.000 0.842 CB 1.322 21 residues pruned to eliminate duplicates Z: 18 27.910 2.092 0.697 0.951 1.000 0.824 CA 1.315 18 residues pruned to eliminate duplicates Z: 18 27.101 2.070 0.809 0.918 1.000 0.824 CA 1.238 18 residues pruned to eliminate duplicates Z: 36 36.807 2.088 0.719 0.752 0.971 0.657 CB 1.426 36 residues pruned to eliminate duplicates Z: 35 39.448 2.097 0.860 0.747 0.971 0.618 CB 1.434 34 residues pruned to eliminate duplicates Z: 19 26.130 1.972 0.673 0.910 1.000 0.667 CB 1.324 19 residues pruned to eliminate duplicates Z: 40 32.361 1.983 0.742 0.668 0.949 0.615 CA 1.353 40 residues pruned to eliminate duplicates Z: 36 38.312 2.071 0.798 0.753 1.000 0.686 CB 1.388 36 residues pruned to eliminate duplicates Z: 38 35.274 2.037 0.808 0.694 0.946 0.622 CB 1.394 38 residues pruned to eliminate duplicates Z: 36 33.935 2.090 0.597 0.738 0.971 0.714 CB 1.429 36 residues pruned to eliminate duplicates Z: 19 24.924 2.148 0.706 0.594 1.000 0.667 CB 1.466 21 residues pruned to eliminate duplicates Z: 9 8.663 1.639 0.673 0.558 0.875 0.625 CA 1.207 9 residues pruned to eliminate duplicates Z: 20 22.859 2.142 0.695 0.520 0.947 0.526 CB 1.494 19 residues pruned to eliminate duplicates Z: 9 7.505 1.636 0.445 0.570 0.875 0.250 CA 1.199 9 residues pruned to eliminate duplicates Z: 35 40.150 2.104 0.835 0.720 1.000 0.676 CB 1.461 35 residues pruned to eliminate duplicates Z: 8 11.677 2.092 0.599 0.487 1.000 0.714 CA 1.337 8 residues pruned to eliminate duplicates Z: 37 39.356 2.055 0.889 0.719 1.000 0.722 CB 1.387 36 residues pruned to eliminate duplicates Z: 6 3.622 1.597 0.393 0.321 0.800 0.400 CA 1.109 6 residues pruned to eliminate duplicates Z: 36 39.946 2.096 0.904 0.738 0.971 0.800 CB 1.408 36 residues pruned to eliminate duplicates Z: 13 28.670 2.078 1.071 0.755 1.000 0.833 CA 1.531 13 residues pruned to eliminate duplicates Z: 91 67.530 2.283 0.968 0.586 0.911 0.589 CB 1.600 91 residues pruned to eliminate duplicates Z: 34 56.092 2.291 1.131 0.806 0.970 0.788 CB 1.580 34 residues pruned to eliminate duplicates Z: 68 55.309 2.269 0.816 0.623 0.925 0.597 CA 1.577 68 residues pruned to eliminate duplicates Z: 87 67.970 2.266 0.953 0.600 0.942 0.663 CB 1.598 87 residues pruned to eliminate duplicates Z: 12 26.177 1.970 1.335 0.899 1.000 0.909 CA 1.226 12 residues pruned to eliminate duplicates Z: 108 76.918 2.282 0.885 0.613 0.935 0.673 CA 1.661 108 residues pruned to eliminate duplicates Z: 34 50.174 2.302 1.080 0.768 0.939 0.727 CB 1.531 34 residues pruned to eliminate duplicates Z: 38 46.387 2.271 1.025 0.715 0.892 0.622 CB 1.531 38 residues pruned to eliminate duplicates Z: 76 65.990 2.271 0.940 0.631 0.947 0.707 CA 1.616 76 residues pruned to eliminate duplicates Z: 38 42.530 2.170 1.013 0.707 0.919 0.649 CA 1.443 38 residues pruned to eliminate duplicates Z: 65 57.520 2.277 1.002 0.650 0.891 0.719 CB 1.539 65 residues pruned to eliminate duplicates Z: 34 47.968 2.300 0.983 0.767 0.939 0.788 CB 1.538 34 residues pruned to eliminate duplicates Z: 109 75.137 2.267 0.869 0.620 0.944 0.694 CB 1.612 109 residues pruned to eliminate duplicates Z: 36 44.874 2.218 1.059 0.721 0.943 0.657 CA 1.442 36 residues pruned to eliminate duplicates Z: 19 42.187 2.329 1.015 0.893 1.000 0.667 CA 1.522 19 residues pruned to eliminate duplicates Z: 44 43.224 2.172 0.914 0.655 0.907 0.628 CB 1.513 44 residues pruned to eliminate duplicates Z: 95 69.208 2.287 0.861 0.604 0.926 0.628 CB 1.641 95 residues pruned to eliminate duplicates Z: 109 79.388 2.274 0.932 0.625 0.935 0.657 CB 1.652 109 residues pruned to eliminate duplicates Z: 97 71.357 2.281 0.892 0.605 0.917 0.615 CB 1.667 97 residues pruned to eliminate duplicates Z: 109 75.441 2.256 0.972 0.605 0.926 0.593 CB 1.595 109 residues pruned to eliminate duplicates Z: 38 48.142 2.213 1.111 0.758 0.946 0.622 CB 1.424 38 residues pruned to eliminate duplicates Z: 74 58.693 2.287 0.913 0.563 0.918 0.616 CB 1.610 74 residues pruned to eliminate duplicates Z: 34 55.544 2.305 1.240 0.773 0.939 0.455 CB 1.567 35 residues pruned to eliminate duplicates Z: 19 46.200 2.366 1.206 0.939 0.944 0.444 CA 1.536 19 residues pruned to eliminate duplicates Z: 39 44.430 2.165 1.230 0.686 0.895 0.526 CB 1.407 39 residues pruned to eliminate duplicates Z: 39 49.580 2.165 1.255 0.729 0.947 0.632 CB 1.414 39 residues pruned to eliminate duplicates Z: 23 44.464 2.307 1.221 0.767 0.955 0.591 CA 1.530 23 residues pruned to eliminate duplicates Z: 98 68.621 2.274 0.880 0.578 0.928 0.588 CB 1.629 98 residues pruned to eliminate duplicates Z: 108 76.677 2.272 0.962 0.591 0.925 0.664 CB 1.648 108 residues pruned to eliminate duplicates Z: 88 65.722 2.244 1.012 0.587 0.920 0.598 CB 1.561 88 residues pruned to eliminate duplicates Z: 65 65.780 2.282 1.097 0.662 0.953 0.625 CB 1.552 65 residues pruned to eliminate duplicates Z: 109 75.293 2.261 0.895 0.599 0.935 0.639 CA 1.645 109 residues pruned to eliminate duplicates Z: 74 61.608 2.263 1.004 0.616 0.904 0.548 CB 1.575 74 residues pruned to eliminate duplicates Z: 75 58.231 2.265 0.815 0.549 0.932 0.689 CB 1.683 75 residues pruned to eliminate duplicates Z: 75 63.304 2.270 0.889 0.571 0.946 0.676 CA 1.694 75 residues pruned to eliminate duplicates Z: 109 74.423 2.262 0.901 0.612 0.926 0.583 CB 1.618 108 residues pruned to eliminate duplicates Z: 7 6.309 1.792 0.477 0.488 1.000 0.500 CB 0.984 7 residues pruned to eliminate duplicates Z: 56 46.575 2.300 0.868 0.476 0.909 0.636 CB 1.648 56 residues pruned to eliminate duplicates Z: 108 77.330 2.280 0.913 0.616 0.925 0.692 CB 1.661 108 residues pruned to eliminate duplicates Z: 87 68.115 2.293 1.038 0.583 0.907 0.605 CB 1.600 87 residues pruned to eliminate duplicates Z: 76 53.089 2.244 0.773 0.536 0.893 0.653 CB 1.665 76 residues pruned to eliminate duplicates Z: 109 74.464 2.252 0.910 0.616 0.926 0.713 CB 1.613 109 residues pruned to eliminate duplicates Z: 55 39.067 2.260 0.822 0.460 0.852 0.537 CB 1.579 55 residues pruned to eliminate duplicates Z: 42 35.544 2.258 0.741 0.482 0.902 0.610 CB 1.594 42 residues pruned to eliminate duplicates Z: 43 35.764 2.239 0.790 0.473 0.857 0.548 CA 1.651 43 residues pruned to eliminate duplicates Z: 109 76.311 2.255 0.952 0.609 0.935 0.602 CB 1.608 109 residues pruned to eliminate duplicates Z: 108 77.421 2.287 0.929 0.615 0.935 0.589 CB 1.628 108 residues pruned to eliminate duplicates Z: 27 30.122 2.256 0.696 0.524 0.923 0.577 CA 1.634 27 residues pruned to eliminate duplicates Z: 109 76.271 2.266 0.934 0.597 0.944 0.620 CB 1.616 109 residues pruned to eliminate duplicates Z: 75 53.778 2.234 0.809 0.551 0.905 0.649 CB 1.625 75 residues pruned to eliminate duplicates Z: 73 51.636 2.263 0.887 0.543 0.875 0.486 CB 1.562 73 residues pruned to eliminate duplicates Z: 108 80.628 2.291 0.978 0.605 0.944 0.654 CB 1.649 108 residues pruned to eliminate duplicates Z: 76 59.259 2.257 0.905 0.542 0.933 0.613 CB 1.636 76 residues pruned to eliminate duplicates Z: 73 67.746 2.301 1.060 0.611 0.944 0.681 CB 1.604 73 residues pruned to eliminate duplicates Z: 110 78.411 2.258 0.957 0.604 0.945 0.606 CB 1.629 110 residues pruned to eliminate duplicates Z: 109 76.382 2.266 0.947 0.607 0.935 0.648 CB 1.610 109 residues pruned to eliminate duplicates Z: 109 73.256 2.267 0.877 0.599 0.935 0.593 CB 1.612 109 residues pruned to eliminate duplicates Z: 83 49.826 2.210 0.858 0.466 0.878 0.549 CB 1.580 83 residues pruned to eliminate duplicates Z: 64 56.886 2.312 0.898 0.584 0.937 0.571 CB 1.609 64 residues pruned to eliminate duplicates Z: 76 58.090 2.242 0.803 0.526 0.960 0.587 CA 1.684 76 residues pruned to eliminate duplicates Z: 77 49.843 2.207 0.739 0.477 0.921 0.645 CA 1.656 77 residues pruned to eliminate duplicates Z: 108 78.686 2.279 0.975 0.612 0.935 0.636 CB 1.626 108 residues pruned to eliminate duplicates Z: 75 59.117 2.279 0.819 0.539 0.946 0.689 CB 1.688 75 residues pruned to eliminate duplicates Z: 28 26.147 2.239 0.704 0.452 0.963 0.444 CA 1.440 28 residues pruned to eliminate duplicates Z: 49 37.579 2.196 0.718 0.521 0.896 0.625 CA 1.572 49 residues pruned to eliminate duplicates Z: 62 54.853 2.280 0.921 0.584 0.918 0.541 CB 1.611 62 residues pruned to eliminate duplicates Z: 50 40.043 2.171 0.834 0.505 0.878 0.612 CA 1.630 50 residues pruned to eliminate duplicates Z: 75 57.814 2.281 0.814 0.544 0.932 0.676 CB 1.668 75 residues pruned to eliminate duplicates Z: 26 26.720 2.190 0.855 0.429 0.920 0.520 CA 1.539 26 residues pruned to eliminate duplicates Z: 52 35.218 2.138 0.700 0.464 0.902 0.549 CA 1.560 52 residues pruned to eliminate duplicates Z: 43 38.156 2.163 0.744 0.547 0.929 0.643 CA 1.606 43 residues pruned to eliminate duplicates Z: 109 73.419 2.261 0.916 0.606 0.907 0.620 CB 1.626 109 residues pruned to eliminate duplicates Z: 38 41.194 2.222 0.801 0.583 0.946 0.649 CA 1.652 38 residues pruned to eliminate duplicates Z: 38 40.403 2.205 0.824 0.582 0.919 0.676 CB 1.661 38 residues pruned to eliminate duplicates Z: 76 59.548 2.247 0.827 0.542 0.960 0.667 CB 1.674 76 residues pruned to eliminate duplicates Z: 38 35.202 2.151 0.738 0.576 0.892 0.676 CA 1.614 49 residues pruned to eliminate duplicates Z: 40 42.575 2.160 0.887 0.577 0.949 0.667 CA 1.637 40 residues pruned to eliminate duplicates Z: 97 65.519 2.283 0.811 0.578 0.927 0.635 CB 1.619 97 residues pruned to eliminate duplicates Z: 47 40.626 2.191 0.756 0.549 0.913 0.630 CA 1.625 47 residues pruned to eliminate duplicates Z: 38 38.632 2.217 0.774 0.584 0.892 0.649 CA 1.670 38 residues pruned to eliminate duplicates Z: 38 41.621 2.193 0.858 0.562 0.946 0.568 CB 1.672 38 residues pruned to eliminate duplicates Z: 37 44.908 2.250 0.895 0.598 0.944 0.694 CB 1.693 37 residues pruned to eliminate duplicates Z: 108 72.531 2.254 0.909 0.592 0.925 0.645 CB 1.613 108 residues pruned to eliminate duplicates Z: 24 33.713 2.155 0.674 0.697 1.000 0.870 CB 1.628 24 residues pruned to eliminate duplicates Z: 35 39.074 2.185 0.807 0.563 0.971 0.676 CA 1.645 35 residues pruned to eliminate duplicates Z: 37 42.117 2.236 0.886 0.583 0.917 0.750 CB 1.677 37 residues pruned to eliminate duplicates Z: 37 41.135 2.207 0.756 0.569 0.972 0.722 CA 1.702 37 residues pruned to eliminate duplicates Z: 38 37.990 2.179 0.741 0.573 0.919 0.730 CA 1.670 38 residues pruned to eliminate duplicates Z: 24 38.343 2.149 0.860 0.694 1.000 0.696 CB 1.675 24 residues pruned to eliminate duplicates Z: 24 33.839 2.153 0.741 0.645 1.000 0.696 CB 1.645 24 residues pruned to eliminate duplicates Z: 25 36.325 2.120 0.786 0.683 1.000 0.708 CB 1.655 25 residues pruned to eliminate duplicates Z: 25 34.080 2.134 0.729 0.679 1.000 0.833 CB 1.599 25 residues pruned to eliminate duplicates Z: 38 42.970 2.195 0.981 0.566 0.919 0.568 CB 1.658 38 residues pruned to eliminate duplicates Z: 38 47.201 2.200 1.040 0.598 0.946 0.676 CA 1.666 38 residues pruned to eliminate duplicates Z: 110 73.883 2.229 0.952 0.596 0.936 0.596 CB 1.586 110 residues pruned to eliminate duplicates Z: 38 38.203 2.164 0.756 0.562 0.946 0.730 CA 1.644 38 residues pruned to eliminate duplicates Z: 109 72.294 2.233 0.901 0.601 0.935 0.648 CB 1.591 109 residues pruned to eliminate duplicates Z: 37 45.974 2.232 0.989 0.590 0.944 0.694 CB 1.675 37 residues pruned to eliminate duplicates Z: 24 35.507 2.144 0.829 0.686 1.000 0.739 CB 1.592 24 residues pruned to eliminate duplicates Z: 25 34.650 2.134 0.763 0.696 1.000 0.667 CB 1.571 25 residues pruned to eliminate duplicates Z: 38 37.142 2.171 0.695 0.556 0.946 0.676 CB 1.661 38 residues pruned to eliminate duplicates Z: 24 34.357 2.171 0.739 0.652 1.000 0.652 CB 1.648 24 residues pruned to eliminate duplicates Z: 38 37.573 2.172 0.820 0.569 0.919 0.622 CA 1.591 38 residues pruned to eliminate duplicates Z: 47 47.920 2.236 0.869 0.539 0.957 0.630 CB 1.700 47 residues pruned to eliminate duplicates Z: 110 74.073 2.252 0.908 0.603 0.936 0.706 CB 1.599 195 residues pruned to eliminate duplicates Z: 66 64.263 2.275 0.925 0.647 0.954 0.708 CB 1.664 Z: 12 27.907 2.223 1.071 0.754 1.000 0.545 CA 1.457 12 residues pruned to eliminate duplicates Z: 110 74.052 2.247 0.920 0.607 0.927 0.661 CB 1.603 176 residues pruned to eliminate duplicates Z: 110 72.830 2.248 0.887 0.604 0.936 0.642 CB 1.592 110 residues pruned to eliminate duplicates Z: 75 60.251 2.288 0.853 0.623 0.932 0.703 CB 1.577 Z: 10 44.597 2.380 1.504 0.909 1.000 0.667 CA 1.770 10 residues pruned to eliminate duplicates Z: 109 71.106 2.253 0.818 0.597 0.954 0.704 CB 1.596 184 residues pruned to eliminate duplicates Z: 110 71.789 2.232 0.829 0.587 0.954 0.624 CB 1.624 110 residues pruned to eliminate duplicates Z: 37 47.674 2.230 1.115 0.723 0.917 0.583 CB 1.503 Z: 110 74.760 2.254 0.899 0.611 0.936 0.642 CB 1.610 147 residues pruned to eliminate duplicates Z: 110 75.906 2.256 0.911 0.611 0.945 0.642 CB 1.607 110 residues pruned to eliminate duplicates Z: 110 74.155 2.251 0.913 0.595 0.945 0.670 CB 1.595 110 residues pruned to eliminate duplicates Z: 109 69.551 2.245 0.854 0.594 0.907 0.704 CB 1.621 109 residues pruned to eliminate duplicates Z: 62 59.880 2.327 0.868 0.659 0.918 0.607 CB 1.657 Z: 19 32.847 2.375 0.392 0.885 1.000 0.889 CA 1.690 19 residues pruned to eliminate duplicates Z: 110 73.235 2.252 0.832 0.610 0.936 0.706 CB 1.637 172 residues pruned to eliminate duplicates Z: 78 61.858 2.273 0.902 0.613 0.922 0.688 CB 1.589 Z: 19 37.177 2.400 0.551 0.938 1.000 0.833 CA 1.637 19 residues pruned to eliminate duplicates Z: 110 72.508 2.236 0.829 0.597 0.945 0.688 CB 1.638 188 residues pruned to eliminate duplicates Z: 99 65.495 2.238 0.860 0.565 0.939 0.673 CB 1.589 99 residues pruned to eliminate duplicates Z: 102 61.889 2.206 0.800 0.565 0.901 0.673 CB 1.617 102 residues pruned to eliminate duplicates Z: 110 73.722 2.246 0.916 0.607 0.927 0.688 CB 1.600 110 residues pruned to eliminate duplicates Z: 102 61.817 2.220 0.789 0.558 0.921 0.663 CB 1.590 102 residues pruned to eliminate duplicates Z: 113 72.399 2.212 0.925 0.614 0.920 0.625 CB 1.567 113 residues pruned to eliminate duplicates Z: 117 76.868 2.299 0.851 0.608 0.948 0.655 CB 1.597 66 residues pruned to eliminate duplicates Z: 19 41.312 2.290 1.029 0.911 0.944 0.889 CB 1.572 19 residues pruned to eliminate duplicates Z: 110 72.252 2.244 0.889 0.594 0.945 0.651 CB 1.579 109 residues pruned to eliminate duplicates Z: 18 48.255 2.429 1.124 0.939 0.941 0.706 CB 1.676 18 residues pruned to eliminate duplicates Z: 88 65.872 2.280 0.906 0.599 0.931 0.678 CB 1.588 88 residues pruned to eliminate duplicates Z: 22 42.398 2.156 1.095 0.944 0.952 0.667 CB 1.489 22 residues pruned to eliminate duplicates Z: 88 62.882 2.303 0.892 0.591 0.897 0.586 CB 1.581 88 residues pruned to eliminate duplicates Z: 110 77.600 2.253 0.965 0.607 0.945 0.670 CB 1.604 110 residues pruned to eliminate duplicates Z: 110 77.877 2.253 0.958 0.596 0.963 0.642 CB 1.603 110 residues pruned to eliminate duplicates Z: 110 75.381 2.236 0.920 0.603 0.954 0.661 CB 1.598 110 residues pruned to eliminate duplicates Z: 6 7.637 1.768 1.004 0.351 1.000 0.800 CA 1.133 6 residues pruned to eliminate duplicates Z: 110 71.093 2.246 0.884 0.582 0.936 0.633 CB 1.589 110 residues pruned to eliminate duplicates Z: 76 53.580 2.226 0.716 0.528 0.947 0.653 CB 1.665 76 residues pruned to eliminate duplicates Z: 76 51.568 2.207 0.699 0.533 0.933 0.680 CB 1.649 76 residues pruned to eliminate duplicates Z: 76 50.153 2.225 0.718 0.531 0.893 0.587 CB 1.645 76 residues pruned to eliminate duplicates Z: 110 73.621 2.251 0.867 0.594 0.954 0.670 CB 1.608 110 residues pruned to eliminate duplicates Z: 102 58.713 2.205 0.783 0.555 0.921 0.644 CB 1.531 102 residues pruned to eliminate duplicates Z: 77 47.121 2.189 0.732 0.512 0.882 0.632 CB 1.598 77 residues pruned to eliminate duplicates Z: 110 71.697 2.240 0.879 0.601 0.927 0.697 CB 1.599 110 residues pruned to eliminate duplicates Z: 77 52.178 2.216 0.745 0.514 0.947 0.632 CB 1.611 77 residues pruned to eliminate duplicates Z: 29 27.742 2.198 0.743 0.552 0.821 0.429 CB 1.584 29 residues pruned to eliminate duplicates Z: 66 65.148 2.331 0.997 0.638 0.938 0.631 CB 1.626 66 residues pruned to eliminate duplicates Z: 62 49.196 2.282 0.774 0.572 0.951 0.623 CB 1.527 62 residues pruned to eliminate duplicates Z: 75 50.717 2.222 0.764 0.521 0.905 0.622 CB 1.626 75 residues pruned to eliminate duplicates Z: 74 57.138 2.264 0.883 0.582 0.918 0.658 CB 1.580 74 residues pruned to eliminate duplicates Z: 60 65.336 2.322 0.966 0.676 0.966 0.729 CB 1.640 60 residues pruned to eliminate duplicates Z: 14 26.031 2.162 0.832 0.829 1.000 0.692 CB 1.371 14 residues pruned to eliminate duplicates Z: 77 50.727 2.199 0.741 0.518 0.921 0.658 CB 1.622 77 residues pruned to eliminate duplicates Z: 75 65.234 2.275 1.008 0.620 0.932 0.730 CB 1.590 75 residues pruned to eliminate duplicates Z: 13 32.457 2.404 0.713 0.835 1.000 0.667 CA 1.704 13 residues pruned to eliminate duplicates Z: 110 73.211 2.238 0.924 0.595 0.936 0.606 CB 1.589 110 residues pruned to eliminate duplicates Z: 27 29.989 2.290 0.653 0.541 0.885 0.615 CB 1.687 27 residues pruned to eliminate duplicates Z: 109 70.687 2.237 0.938 0.591 0.907 0.611 CB 1.584 109 residues pruned to eliminate duplicates Z: 15 14.641 2.099 0.718 0.349 0.857 0.500 CB 1.491 15 residues pruned to eliminate duplicates Z: 75 65.067 2.316 0.916 0.623 0.946 0.743 CB 1.604 75 residues pruned to eliminate duplicates Z: 6 8.493 2.228 0.580 0.443 1.000 0.400 CB 1.145 6 residues pruned to eliminate duplicates Z: 111 68.786 2.189 0.957 0.585 0.918 0.582 CB 1.537 111 residues pruned to eliminate duplicates Z: 33 23.298 2.134 0.693 0.342 0.875 0.500 CB 1.548 33 residues pruned to eliminate duplicates Z: 109 68.807 2.243 0.914 0.567 0.917 0.593 CB 1.577 110 residues pruned to eliminate duplicates Z: 7 4.509 1.860 0.407 0.269 0.833 0.333 CA 1.097 7 residues pruned to eliminate duplicates Z: 77 52.773 2.200 0.799 0.510 0.934 0.697 CA 1.622 77 residues pruned to eliminate duplicates Z: 111 55.852 2.105 0.661 0.567 0.945 0.645 CB 1.510 111 residues pruned to eliminate duplicates Z: 107 66.291 2.198 0.888 0.550 0.925 0.613 CB 1.598 107 residues pruned to eliminate duplicates Z: 110 70.057 2.226 0.890 0.581 0.927 0.697 CB 1.592 110 residues pruned to eliminate duplicates Z: 48 40.088 2.136 0.833 0.528 0.936 0.660 CB 1.552 48 residues pruned to eliminate duplicates Z: 99 65.808 2.245 0.871 0.565 0.949 0.663 CB 1.565 99 residues pruned to eliminate duplicates Z: 76 49.112 2.208 0.799 0.477 0.907 0.600 CB 1.612 76 residues pruned to eliminate duplicates Z: 109 75.867 2.260 0.918 0.597 0.954 0.722 CB 1.610 109 residues pruned to eliminate duplicates Z: 6 7.218 2.035 0.474 0.420 1.000 0.200 CA 1.170 6 residues pruned to eliminate duplicates Z: 25 30.627 2.011 0.830 0.615 1.000 0.667 CA 1.524 25 residues pruned to eliminate duplicates Z: 41 36.527 2.119 0.763 0.528 0.950 0.650 CA 1.583 41 residues pruned to eliminate duplicates Z: 25 27.198 2.045 0.650 0.626 0.958 0.708 CA 1.525 25 residues pruned to eliminate duplicates Z: 76 51.614 2.208 0.791 0.518 0.933 0.653 CB 1.587 76 residues pruned to eliminate duplicates Z: 48 38.240 2.151 0.799 0.505 0.936 0.574 CB 1.533 48 residues pruned to eliminate duplicates Z: 25 28.545 1.996 0.767 0.605 1.000 0.708 CA 1.495 25 residues pruned to eliminate duplicates Z: 76 45.565 2.164 0.697 0.499 0.907 0.680 CA 1.582 76 residues pruned to eliminate duplicates Z: 26 27.664 1.969 0.700 0.606 1.000 0.600 CA 1.496 26 residues pruned to eliminate duplicates Z: 49 37.799 2.126 0.730 0.498 0.958 0.604 CB 1.550 49 residues pruned to eliminate duplicates Z: 25 28.267 1.964 0.823 0.603 1.000 0.708 CB 1.462 25 residues pruned to eliminate duplicates Z: 25 27.197 1.970 0.698 0.636 0.958 0.750 CA 1.524 25 residues pruned to eliminate duplicates Z: 27 29.866 2.021 0.815 0.624 1.000 0.731 CA 1.420 27 residues pruned to eliminate duplicates Z: 25 28.407 1.982 0.761 0.630 1.000 0.833 CB 1.471 25 residues pruned to eliminate duplicates Z: 26 29.840 1.989 0.785 0.633 1.000 0.800 CA 1.484 26 residues pruned to eliminate duplicates Z: 48 37.827 2.104 0.752 0.500 0.979 0.660 CA 1.530 48 residues pruned to eliminate duplicates Z: 48 38.088 2.133 0.765 0.507 0.957 0.681 CB 1.530 48 residues pruned to eliminate duplicates Z: 110 67.033 2.231 0.773 0.570 0.954 0.688 CB 1.590 110 residues pruned to eliminate duplicates Z: 13 17.233 1.905 0.489 0.922 1.000 1.000 CA 1.233 13 residues pruned to eliminate duplicates Z: 48 39.026 2.140 0.833 0.500 0.936 0.617 CB 1.550 48 residues pruned to eliminate duplicates Z: 102 49.342 2.099 0.596 0.560 0.960 0.743 CB 1.440 102 residues pruned to eliminate duplicates Z: 52 45.529 2.160 0.927 0.525 0.941 0.627 CB 1.587 52 residues pruned to eliminate duplicates Z: 53 35.565 1.974 0.768 0.588 0.923 0.673 CB 1.407 53 residues pruned to eliminate duplicates Z: 75 47.918 1.986 0.735 0.652 0.986 0.730 CB 1.422 74 residues pruned to eliminate duplicates Z: 20 17.619 1.885 0.260 0.885 1.000 0.947 CA 1.229 20 residues pruned to eliminate duplicates Z: 32 25.839 1.978 0.521 0.719 0.968 0.677 CB 1.308 32 residues pruned to eliminate duplicates Z: 37 30.622 1.997 0.617 0.688 0.972 0.750 CB 1.368 37 residues pruned to eliminate duplicates Z: 11 12.216 1.888 0.222 0.905 1.000 0.700 CB 1.191 11 residues pruned to eliminate duplicates Z: 71 46.132 2.023 0.718 0.637 0.986 0.714 CB 1.415 71 residues pruned to eliminate duplicates Z: 32 21.178 1.942 0.423 0.665 0.935 0.613 CB 1.263 32 residues pruned to eliminate duplicates Z: 37 29.748 1.976 0.636 0.705 0.944 0.694 CB 1.349 37 residues pruned to eliminate duplicates Z: 39 28.713 1.911 0.524 0.689 0.974 0.658 CB 1.382 39 residues pruned to eliminate duplicates Z: 140 67.053 2.141 0.739 0.597 0.935 0.662 CB 1.489 140 residues pruned to eliminate duplicates Z: 32 29.725 2.012 0.571 0.742 1.000 0.710 CB 1.359 32 residues pruned to eliminate duplicates Z: 70 37.918 2.056 0.640 0.535 0.913 0.507 CB 1.432 70 residues pruned to eliminate duplicates Z: 38 28.486 1.948 0.527 0.694 0.973 0.784 CB 1.355 38 residues pruned to eliminate duplicates Z: 37 29.697 1.980 0.549 0.718 0.972 0.639 CB 1.364 37 residues pruned to eliminate duplicates Z: 32 29.089 2.020 0.595 0.742 0.968 0.774 CB 1.349 32 residues pruned to eliminate duplicates Z: 38 30.216 1.954 0.588 0.681 1.000 0.757 CB 1.356 38 residues pruned to eliminate duplicates Z: 36 28.724 1.991 0.554 0.725 0.971 0.714 CB 1.318 36 residues pruned to eliminate duplicates Z: 38 29.195 1.958 0.534 0.700 1.000 0.676 CB 1.331 38 residues pruned to eliminate duplicates Z: 40 25.644 1.899 0.410 0.715 0.949 0.795 CB 1.331 40 residues pruned to eliminate duplicates Z: 37 28.213 1.978 0.470 0.728 0.972 0.778 CB 1.354 37 residues pruned to eliminate duplicates Z: 37 30.075 1.995 0.553 0.708 0.972 0.722 CB 1.377 38 residues pruned to eliminate duplicates Z: 7 4.128 1.460 1.038 0.471 0.500 0.333 N 1.168 7 residues pruned to eliminate duplicates Z: 8 11.937 2.088 0.642 0.599 0.857 0.857 CB 1.396 8 residues pruned to eliminate duplicates 267 residues left after pruning, divided into chains as follows: A: 7 B: 37 C: 223 CC for partial structure against native data = 44.77 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.741, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.745, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.746, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1847 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 410 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 30.081 2.421 0.629 0.904 1.000 0.700 CA 1.718 B: 19 42.634 2.303 1.091 0.906 0.944 0.611 CB 1.572 C: 18 47.154 2.414 1.104 0.927 0.941 0.765 CA 1.677 19 residues pruned to eliminate duplicates D: 12 33.945 2.416 0.762 0.908 1.000 0.727 CA 1.708 11 residues pruned to eliminate duplicates E: 12 35.551 2.416 0.880 0.914 1.000 0.727 CA 1.668 12 residues pruned to eliminate duplicates F: 12 29.451 2.437 0.650 0.910 0.909 0.636 CA 1.724 12 residues pruned to eliminate duplicates G: 11 20.080 2.162 0.989 0.860 0.800 0.800 CA 1.357 H: 11 31.631 2.531 0.634 0.911 0.900 0.700 CA 1.905 11 residues pruned to eliminate duplicates I: 11 28.656 2.204 1.272 0.804 0.900 0.800 CA 1.541 11 residues pruned to eliminate duplicates J: 18 41.858 2.414 0.919 0.931 1.000 0.824 CA 1.532 K: 10 18.522 2.340 0.574 0.854 0.778 0.667 CA 1.592 9 residues pruned to eliminate duplicates L: 13 31.039 2.255 0.855 0.922 1.000 0.667 CA 1.507 14 residues pruned to eliminate duplicates M: 18 38.478 2.393 0.664 0.939 1.000 0.824 CA 1.628 18 residues pruned to eliminate duplicates N: 12 32.884 2.176 1.088 0.886 1.000 0.636 CA 1.575 11 residues pruned to eliminate duplicates O: 36 38.459 2.219 0.801 0.588 0.886 0.600 CA 1.688 P: 19 40.740 2.383 0.781 0.940 1.000 0.944 CA 1.571 18 residues pruned to eliminate duplicates Q: 11 34.691 2.504 0.999 0.884 0.900 0.500 CA 1.760 R: 35 29.277 2.200 0.659 0.483 0.882 0.500 CB 1.586 17 residues pruned to eliminate duplicates S: 56 46.187 2.298 0.844 0.484 0.891 0.655 CB 1.676 48 residues pruned to eliminate duplicates T: 108 68.104 2.228 0.839 0.611 0.916 0.598 CB 1.579 91 residues pruned to eliminate duplicates U: 18 32.895 2.365 0.613 0.935 1.000 1.000 CA 1.458 18 residues pruned to eliminate duplicates V: 11 37.931 2.332 1.480 0.922 1.000 0.800 CA 1.458 12 residues pruned to eliminate duplicates W: 39 37.019 2.168 0.747 0.584 0.868 0.684 CA 1.684 38 residues pruned to eliminate duplicates X: 12 30.139 2.426 0.583 0.917 1.000 0.909 CA 1.670 12 residues pruned to eliminate duplicates Y: 18 48.815 2.431 0.994 0.941 1.000 0.765 CB 1.695 19 residues pruned to eliminate duplicates Z: 12 23.135 2.110 0.892 0.890 0.909 0.818 CA 1.383 12 residues pruned to eliminate duplicates Z: 20 39.239 2.222 0.845 0.934 1.000 0.842 CA 1.531 19 residues pruned to eliminate duplicates Z: 19 44.857 2.300 1.103 0.911 1.000 0.778 CA 1.549 19 residues pruned to eliminate duplicates Z: 19 41.019 2.300 1.143 0.871 0.944 0.389 CA 1.514 19 residues pruned to eliminate duplicates Z: 19 37.706 2.299 0.905 0.942 0.889 0.667 CB 1.583 19 residues pruned to eliminate duplicates Z: 19 46.153 2.290 1.174 0.939 1.000 0.889 CA 1.518 19 residues pruned to eliminate duplicates Z: 22 32.652 2.107 0.666 0.933 1.000 0.952 CB 1.416 22 residues pruned to eliminate duplicates Z: 38 35.564 2.164 0.728 0.539 0.919 0.595 CA 1.637 39 residues pruned to eliminate duplicates Z: 20 30.668 2.243 0.431 0.909 1.000 0.842 CA 1.555 20 residues pruned to eliminate duplicates Z: 71 47.932 2.218 0.705 0.542 0.929 0.571 CB 1.565 71 residues pruned to eliminate duplicates Z: 12 26.181 2.407 0.688 0.894 0.909 0.727 CA 1.533 12 residues pruned to eliminate duplicates Z: 19 43.139 2.293 1.270 0.910 0.944 0.556 CB 1.467 19 residues pruned to eliminate duplicates Z: 16 12.187 2.131 0.410 0.342 0.800 0.400 CA 1.555 16 residues pruned to eliminate duplicates Z: 48 40.008 2.153 0.680 0.513 0.957 0.702 CA 1.664 48 residues pruned to eliminate duplicates Z: 11 31.019 2.378 0.962 0.906 1.000 0.700 CA 1.495 11 residues pruned to eliminate duplicates Z: 19 28.680 2.046 0.715 0.923 1.000 0.889 CB 1.355 Z: 20 28.909 1.929 0.938 0.918 0.947 0.632 CB 1.321 Z: 23 31.446 2.076 0.788 0.647 1.000 0.727 CA 1.575 23 residues pruned to eliminate duplicates Z: 47 39.265 2.176 0.808 0.541 0.891 0.543 CB 1.586 Z: 6 4.899 1.888 -0.234 0.820 1.000 0.800 N 1.147 Z: 20 42.400 2.279 1.044 0.923 0.947 0.579 CB 1.550 20 residues pruned to eliminate duplicates Z: 19 46.645 2.305 1.347 0.906 0.944 0.500 CB 1.531 19 residues pruned to eliminate duplicates Z: 11 19.883 1.971 0.497 0.901 1.000 0.800 CB 1.521 11 residues pruned to eliminate duplicates Z: 14 11.843 2.031 0.342 0.328 0.846 0.385 CA 1.720 14 residues pruned to eliminate duplicates Z: 94 61.814 2.267 0.836 0.570 0.935 0.677 CB 1.539 75 residues pruned to eliminate duplicates Z: 20 27.450 1.937 0.787 0.917 1.000 0.684 CB 1.283 20 residues pruned to eliminate duplicates Z: 13 23.128 2.178 0.745 0.810 0.917 0.500 CA 1.463 13 residues pruned to eliminate duplicates Z: 19 27.991 2.040 0.621 0.935 1.000 0.722 CB 1.390 19 residues pruned to eliminate duplicates Z: 18 50.368 2.448 1.005 0.955 1.000 0.882 CA 1.710 18 residues pruned to eliminate duplicates Z: 52 31.002 2.043 0.616 0.459 0.902 0.608 CB 1.521 52 residues pruned to eliminate duplicates Z: 109 69.451 2.247 0.817 0.592 0.944 0.602 CB 1.587 109 residues pruned to eliminate duplicates Z: 63 50.128 2.281 0.776 0.576 0.968 0.629 CB 1.510 63 residues pruned to eliminate duplicates Z: 25 30.638 2.074 0.597 0.696 1.000 0.833 CB 1.578 25 residues pruned to eliminate duplicates Z: 19 46.046 2.284 1.272 0.888 1.000 0.611 CA 1.506 19 residues pruned to eliminate duplicates Z: 18 38.983 2.389 1.002 0.923 0.941 0.824 CA 1.476 18 residues pruned to eliminate duplicates Z: 7 9.415 1.749 0.594 0.697 0.833 0.667 CA 1.382 Z: 12 17.571 1.932 0.305 0.915 1.000 0.727 CA 1.485 12 residues pruned to eliminate duplicates Z: 18 57.545 2.441 1.322 0.957 1.000 0.706 CB 1.691 18 residues pruned to eliminate duplicates Z: 64 45.417 2.266 0.699 0.560 0.921 0.683 CB 1.524 64 residues pruned to eliminate duplicates Z: 23 28.875 2.103 0.568 0.647 1.000 0.773 CB 1.628 23 residues pruned to eliminate duplicates Z: 19 26.626 1.985 0.825 0.898 0.944 0.611 CA 1.312 19 residues pruned to eliminate duplicates Z: 96 64.709 2.245 0.854 0.575 0.937 0.663 CB 1.584 96 residues pruned to eliminate duplicates Z: 108 67.935 2.231 0.864 0.595 0.925 0.645 CB 1.558 108 residues pruned to eliminate duplicates Z: 11 41.437 2.308 1.338 0.929 1.000 0.600 CB 1.700 11 residues pruned to eliminate duplicates Z: 38 30.756 2.011 0.570 0.674 0.973 0.838 CB 1.402 20 residues pruned to eliminate duplicates Z: 18 46.692 2.424 1.149 0.947 1.000 0.765 CA 1.502 18 residues pruned to eliminate duplicates Z: 13 27.877 2.045 1.172 0.842 0.917 0.833 CA 1.472 13 residues pruned to eliminate duplicates Z: 65 51.630 2.189 0.917 0.626 0.906 0.641 CB 1.507 65 residues pruned to eliminate duplicates Z: 19 47.055 2.393 1.056 0.939 1.000 0.778 CB 1.567 19 residues pruned to eliminate duplicates Z: 19 37.022 2.034 1.142 0.931 1.000 0.556 CA 1.400 20 residues pruned to eliminate duplicates Z: 24 31.655 2.109 0.620 0.686 1.000 0.696 CB 1.629 24 residues pruned to eliminate duplicates Z: 12 29.435 2.181 1.201 0.829 0.909 0.727 CA 1.531 12 residues pruned to eliminate duplicates Z: 11 24.167 2.442 0.553 0.876 0.900 0.700 CA 1.627 11 residues pruned to eliminate duplicates Z: 76 59.072 2.272 0.957 0.609 0.893 0.533 CB 1.548 76 residues pruned to eliminate duplicates Z: 13 34.883 2.255 0.960 0.914 1.000 0.667 CA 1.611 13 residues pruned to eliminate duplicates Z: 38 32.252 2.013 0.588 0.675 1.000 0.676 CB 1.411 37 residues pruned to eliminate duplicates Z: 37 35.743 2.110 0.717 0.576 0.944 0.778 CB 1.618 37 residues pruned to eliminate duplicates Z: 8 13.466 1.874 1.069 0.681 0.857 0.714 CB 1.297 Z: 110 66.530 2.212 0.834 0.557 0.954 0.633 CB 1.558 110 residues pruned to eliminate duplicates Z: 109 73.218 2.248 0.932 0.605 0.917 0.694 CB 1.602 109 residues pruned to eliminate duplicates Z: 20 22.507 2.050 0.485 0.629 0.947 0.684 CB 1.586 20 residues pruned to eliminate duplicates Z: 7 10.745 1.650 0.943 0.756 1.000 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 2.789 1.920 0.364 0.767 0.800 0.800 CB 0.470 6 residues pruned to eliminate duplicates Z: 108 74.049 2.255 0.852 0.621 0.953 0.570 CB 1.604 108 residues pruned to eliminate duplicates Z: 11 30.115 2.446 0.744 0.920 1.000 0.700 CA 1.571 11 residues pruned to eliminate duplicates Z: 39 29.180 1.979 0.516 0.685 1.000 0.816 CB 1.332 38 residues pruned to eliminate duplicates Z: 20 33.251 2.277 0.739 0.908 0.895 0.842 CA 1.529 20 residues pruned to eliminate duplicates Z: 12 17.026 1.931 0.342 0.928 0.909 0.818 CA 1.527 12 residues pruned to eliminate duplicates Z: 60 48.412 2.275 0.683 0.580 0.881 0.610 CA 1.728 60 residues pruned to eliminate duplicates Z: 19 27.097 2.037 0.621 0.921 1.000 0.722 CA 1.361 19 residues pruned to eliminate duplicates Z: 20 24.129 1.894 0.705 0.922 1.000 0.684 CB 1.206 20 residues pruned to eliminate duplicates Z: 19 33.565 2.259 0.707 0.932 0.944 0.889 CA 1.517 19 residues pruned to eliminate duplicates Z: 108 70.319 2.228 0.902 0.595 0.935 0.645 CB 1.567 108 residues pruned to eliminate duplicates Z: 24 29.724 2.095 0.570 0.651 1.000 0.652 CA 1.638 24 residues pruned to eliminate duplicates Z: 10 25.495 2.082 1.137 0.894 1.000 0.889 CB 1.370 10 residues pruned to eliminate duplicates Z: 18 51.782 2.402 1.288 0.941 1.000 0.471 CA 1.585 18 residues pruned to eliminate duplicates Z: 14 24.108 2.174 1.053 0.489 1.000 0.615 CB 1.516 14 residues pruned to eliminate duplicates Z: 12 16.681 1.918 0.256 0.912 1.000 0.727 CA 1.478 12 residues pruned to eliminate duplicates Z: 19 23.203 1.954 0.786 0.903 0.944 0.444 CB 1.183 19 residues pruned to eliminate duplicates Z: 11 15.116 1.982 0.457 0.914 0.800 0.700 CA 1.463 11 residues pruned to eliminate duplicates Z: 39 36.328 2.091 0.768 0.603 0.921 0.658 CB 1.570 39 residues pruned to eliminate duplicates Z: 96 64.730 2.244 0.790 0.581 0.926 0.663 CB 1.650 96 residues pruned to eliminate duplicates Z: 11 21.581 2.342 0.363 0.899 1.000 0.600 CA 1.528 11 residues pruned to eliminate duplicates Z: 10 30.334 2.513 0.840 0.863 0.889 0.556 CA 1.806 10 residues pruned to eliminate duplicates Z: 52 39.056 2.041 0.864 0.500 0.980 0.588 CB 1.466 52 residues pruned to eliminate duplicates Z: 15 24.748 2.096 0.620 0.891 1.000 0.714 CB 1.401 15 residues pruned to eliminate duplicates Z: 12 13.941 1.851 0.319 0.918 1.000 0.909 CA 1.214 12 residues pruned to eliminate duplicates Z: 13 19.969 1.894 0.636 0.912 1.000 0.667 CA 1.317 13 residues pruned to eliminate duplicates Z: 29 16.105 2.017 0.570 0.332 0.821 0.464 CB 1.406 29 residues pruned to eliminate duplicates Z: 19 49.666 2.282 1.263 0.943 1.000 0.722 CB 1.572 19 residues pruned to eliminate duplicates Z: 19 36.609 2.293 0.834 0.894 1.000 0.778 CB 1.471 19 residues pruned to eliminate duplicates Z: 36 36.226 2.099 0.717 0.743 0.914 0.714 CA 1.494 26 residues pruned to eliminate duplicates Z: 24 35.595 2.091 0.884 0.733 1.000 0.652 CB 1.529 24 residues pruned to eliminate duplicates Z: 18 18.134 2.015 0.144 0.945 1.000 0.941 CA 1.321 18 residues pruned to eliminate duplicates Z: 19 23.965 2.041 0.413 0.936 1.000 0.889 CB 1.365 19 residues pruned to eliminate duplicates Z: 8 9.287 1.953 0.502 0.573 0.857 0.571 CA 1.302 8 residues pruned to eliminate duplicates Z: 16 12.025 2.121 0.449 0.303 0.867 0.533 CB 1.452 16 residues pruned to eliminate duplicates Z: 12 13.627 1.858 0.157 0.918 1.000 0.909 CA 1.348 12 residues pruned to eliminate duplicates Z: 19 29.008 2.290 0.903 0.575 0.889 0.611 CA 1.642 19 residues pruned to eliminate duplicates Z: 34 31.760 2.264 0.678 0.527 0.939 0.667 CB 1.508 34 residues pruned to eliminate duplicates Z: 39 31.676 1.969 0.555 0.712 1.000 0.842 CB 1.384 39 residues pruned to eliminate duplicates Z: 53 31.179 2.062 0.644 0.472 0.865 0.615 CB 1.517 53 residues pruned to eliminate duplicates Z: 12 22.220 1.924 0.731 0.913 1.000 0.909 CA 1.423 12 residues pruned to eliminate duplicates Z: 13 21.079 1.842 0.599 0.865 1.000 0.667 CA 1.514 14 residues pruned to eliminate duplicates Z: 24 26.677 1.962 0.822 0.705 0.957 0.609 CB 1.351 24 residues pruned to eliminate duplicates Z: 8 8.068 1.667 1.039 0.467 0.714 0.714 CB 1.299 Z: 7 5.532 1.764 0.415 0.552 0.833 0.667 CB 1.032 Z: 19 49.701 2.285 1.464 0.919 1.000 0.667 CA 1.467 19 residues pruned to eliminate duplicates Z: 13 13.248 1.863 0.405 0.541 1.000 0.667 CB 1.403 13 residues pruned to eliminate duplicates Z: 14 10.789 1.716 0.176 0.884 0.923 0.846 CA 1.161 14 residues pruned to eliminate duplicates Z: 107 67.332 2.240 0.881 0.571 0.906 0.528 CB 1.600 107 residues pruned to eliminate duplicates Z: 23 30.992 2.092 0.687 0.667 1.000 0.727 CB 1.604 23 residues pruned to eliminate duplicates Z: 15 21.267 2.125 0.868 0.552 0.929 0.643 CA 1.466 15 residues pruned to eliminate duplicates Z: 35 26.630 1.971 0.456 0.695 0.971 0.735 CB 1.372 35 residues pruned to eliminate duplicates Z: 24 31.131 2.085 0.727 0.712 0.957 0.826 CB 1.554 24 residues pruned to eliminate duplicates Z: 7 4.282 1.465 0.389 0.704 0.833 0.500 CA 0.856 Z: 19 36.309 2.300 0.776 0.909 1.000 0.833 CA 1.487 19 residues pruned to eliminate duplicates Z: 12 26.307 2.078 1.268 0.882 0.909 0.455 CA 1.339 12 residues pruned to eliminate duplicates Z: 85 51.257 2.225 0.831 0.492 0.881 0.619 CB 1.570 85 residues pruned to eliminate duplicates Z: 10 24.438 2.066 1.263 0.914 1.000 0.889 CB 1.232 10 residues pruned to eliminate duplicates Z: 19 40.427 2.210 1.213 0.909 0.944 0.333 CB 1.464 19 residues pruned to eliminate duplicates Z: 25 26.478 1.943 0.721 0.624 1.000 0.875 CA 1.438 25 residues pruned to eliminate duplicates Z: 11 8.801 1.581 0.507 0.599 0.800 0.600 N 1.329 7 residues pruned to eliminate duplicates Z: 20 17.497 2.073 0.873 0.409 0.789 0.474 CB 1.440 20 residues pruned to eliminate duplicates Z: 7 8.679 1.579 0.539 0.815 0.833 0.833 CB 1.330 7 residues pruned to eliminate duplicates Z: 19 42.995 2.274 1.204 0.895 0.944 0.333 CB 1.534 19 residues pruned to eliminate duplicates Z: 36 29.309 1.973 0.771 0.653 0.914 0.571 CB 1.344 36 residues pruned to eliminate duplicates Z: 18 48.084 2.439 0.925 0.943 1.000 0.765 CA 1.722 18 residues pruned to eliminate duplicates Z: 18 20.183 1.984 0.384 0.899 1.000 0.706 CB 1.275 18 residues pruned to eliminate duplicates Z: 8 6.823 1.769 0.414 0.499 0.857 0.571 CB 1.204 Z: 17 24.559 2.069 0.545 0.940 1.000 0.938 CA 1.334 17 residues pruned to eliminate duplicates Z: 11 39.673 2.537 0.944 0.917 0.900 0.700 CA 1.996 11 residues pruned to eliminate duplicates Z: 25 19.998 2.159 0.392 0.559 0.833 0.458 CB 1.539 25 residues pruned to eliminate duplicates Z: 13 17.736 1.873 0.431 0.911 1.000 0.917 CA 1.354 13 residues pruned to eliminate duplicates Z: 19 49.997 2.288 1.418 0.894 1.000 0.500 CB 1.529 19 residues pruned to eliminate duplicates Z: 10 22.599 2.072 0.870 0.919 1.000 0.889 CB 1.370 10 residues pruned to eliminate duplicates Z: 107 75.251 2.268 0.918 0.624 0.934 0.604 CB 1.601 108 residues pruned to eliminate duplicates Z: 34 39.520 2.118 0.792 0.764 1.000 0.758 CB 1.434 36 residues pruned to eliminate duplicates Z: 108 71.688 2.244 0.877 0.622 0.935 0.664 CB 1.569 108 residues pruned to eliminate duplicates Z: 14 16.061 1.788 0.420 0.907 1.000 0.769 CA 1.248 14 residues pruned to eliminate duplicates Z: 39 31.110 1.961 0.552 0.698 0.974 0.842 CB 1.422 39 residues pruned to eliminate duplicates Z: 38 30.858 2.029 0.497 0.693 1.000 0.757 CA 1.400 38 residues pruned to eliminate duplicates Z: 7 8.294 1.583 0.666 0.814 0.833 0.667 CA 1.173 7 residues pruned to eliminate duplicates Z: 13 16.854 1.857 0.418 0.932 1.000 0.833 CA 1.290 13 residues pruned to eliminate duplicates Z: 35 34.412 2.066 0.812 0.700 0.941 0.765 CB 1.396 35 residues pruned to eliminate duplicates Z: 32 33.660 2.016 0.737 0.739 0.968 0.710 CB 1.440 32 residues pruned to eliminate duplicates Z: 51 47.845 2.190 1.031 0.588 0.880 0.520 CB 1.589 51 residues pruned to eliminate duplicates Z: 37 37.855 2.064 0.791 0.722 0.972 0.639 CB 1.436 35 residues pruned to eliminate duplicates Z: 34 54.479 2.302 1.074 0.808 0.970 0.758 CB 1.567 34 residues pruned to eliminate duplicates Z: 8 4.084 1.800 -0.037 0.555 0.857 0.857 CB 0.985 Z: 15 21.331 2.130 0.759 0.547 0.929 0.643 CA 1.565 15 residues pruned to eliminate duplicates Z: 14 13.541 1.736 0.304 0.867 1.000 0.615 CA 1.214 14 residues pruned to eliminate duplicates Z: 46 44.117 2.158 1.050 0.656 0.911 0.644 CB 1.411 46 residues pruned to eliminate duplicates Z: 8 5.805 1.492 1.113 0.469 0.571 0.429 N 1.257 Z: 36 37.036 2.106 0.714 0.725 0.943 0.743 CB 1.502 36 residues pruned to eliminate duplicates Z: 10 27.326 2.081 1.371 0.927 1.000 0.778 CB 1.294 10 residues pruned to eliminate duplicates Z: 12 13.966 1.925 0.131 0.923 1.000 0.818 CA 1.359 12 residues pruned to eliminate duplicates Z: 50 55.691 2.223 1.010 0.698 0.959 0.653 CB 1.549 50 residues pruned to eliminate duplicates Z: 46 42.437 2.193 0.758 0.569 0.911 0.667 CA 1.684 46 residues pruned to eliminate duplicates 6 0.806 1.624 0.414 0.367 0.600 0.600 CB 0.302 ? Z: 36 38.344 2.056 0.822 0.714 1.000 0.714 CB 1.426 36 residues pruned to eliminate duplicates Z: 8 3.772 1.872 0.103 0.549 0.857 0.571 CB 0.768 Z: 19 26.395 1.970 0.671 0.949 1.000 0.778 CB 1.304 19 residues pruned to eliminate duplicates Z: 11 18.380 1.848 1.079 0.878 1.000 0.900 CB 1.098 11 residues pruned to eliminate duplicates Z: 34 28.080 1.955 0.496 0.730 1.000 0.758 CB 1.359 34 residues pruned to eliminate duplicates Z: 18 18.192 1.985 0.244 0.922 1.000 0.882 CA 1.257 18 residues pruned to eliminate duplicates Z: 12 20.094 2.040 0.628 0.910 1.000 0.909 CA 1.294 12 residues pruned to eliminate duplicates Z: 18 44.500 2.388 0.866 0.934 1.000 0.706 CB 1.689 18 residues pruned to eliminate duplicates Z: 6 6.776 1.884 0.677 0.648 0.600 0.600 CA 1.393 6 residues pruned to eliminate duplicates Z: 19 18.926 2.018 0.166 0.935 1.000 0.889 CA 1.321 19 residues pruned to eliminate duplicates Z: 6 9.635 1.737 1.200 0.599 0.800 0.600 CB 1.282 Z: 21 24.056 1.916 0.555 0.896 1.000 0.850 CA 1.294 21 residues pruned to eliminate duplicates Z: 25 24.370 1.917 0.851 0.744 0.917 0.750 CA 1.230 25 residues pruned to eliminate duplicates Z: 24 21.189 2.012 0.567 0.580 0.913 0.696 CB 1.421 24 residues pruned to eliminate duplicates Z: 19 42.783 2.274 1.151 0.900 1.000 0.778 CA 1.472 19 residues pruned to eliminate duplicates Z: 38 28.842 2.149 0.834 0.398 0.892 0.486 CB 1.501 38 residues pruned to eliminate duplicates Z: 47 38.462 2.146 0.645 0.523 0.957 0.630 CA 1.641 47 residues pruned to eliminate duplicates Z: 10 26.307 2.067 1.273 0.890 1.000 0.667 CB 1.343 10 residues pruned to eliminate duplicates Z: 25 19.597 1.799 0.700 0.590 0.917 0.667 CA 1.308 25 residues pruned to eliminate duplicates Z: 14 29.283 2.166 1.224 0.717 1.000 0.692 CA 1.386 14 residues pruned to eliminate duplicates Z: 56 32.176 2.119 0.848 0.414 0.836 0.564 CB 1.450 56 residues pruned to eliminate duplicates Z: 19 9.074 1.680 0.434 0.506 0.778 0.500 CB 1.134 Z: 6 4.227 1.669 0.194 0.458 0.800 0.600 C 1.238 Z: 10 20.566 2.038 0.806 0.908 1.000 1.000 CB 1.323 10 residues pruned to eliminate duplicates Z: 17 30.886 2.097 0.850 0.940 1.000 0.812 CA 1.382 18 residues pruned to eliminate duplicates Z: 28 30.746 2.277 0.619 0.529 0.889 0.481 CA 1.755 28 residues pruned to eliminate duplicates Z: 7 6.371 1.766 -0.063 0.608 1.000 0.667 CB 1.419 Z: 30 36.563 2.177 0.790 0.653 0.897 0.724 CB 1.686 30 residues pruned to eliminate duplicates Z: 10 41.983 2.375 1.519 0.924 1.000 0.444 CA 1.642 10 residues pruned to eliminate duplicates Z: 6 4.313 1.805 0.747 0.232 0.800 0.400 CB 1.044 5 residues pruned to eliminate duplicates Z: 10 23.308 2.072 1.121 0.898 1.000 0.778 CB 1.265 10 residues pruned to eliminate duplicates Z: 12 18.593 1.876 0.477 0.860 1.000 0.818 CA 1.487 12 residues pruned to eliminate duplicates Z: 14 18.257 1.752 0.591 0.868 1.000 0.692 CA 1.328 14 residues pruned to eliminate duplicates Z: 108 68.112 2.249 0.802 0.601 0.925 0.598 CB 1.595 107 residues pruned to eliminate duplicates Z: 11 16.744 1.984 0.267 0.880 1.000 0.900 CA 1.526 11 residues pruned to eliminate duplicates Z: 7 15.861 1.864 1.253 0.674 0.833 0.667 CA 1.576 7 residues pruned to eliminate duplicates Z: 14 24.154 2.188 0.807 0.591 1.000 0.692 CB 1.553 14 residues pruned to eliminate duplicates Z: 22 21.356 1.898 0.524 0.685 0.952 0.762 CA 1.428 22 residues pruned to eliminate duplicates Z: 21 23.942 2.026 0.691 0.594 1.000 0.600 CB 1.428 21 residues pruned to eliminate duplicates Z: 10 21.680 2.328 0.798 0.900 0.889 0.889 CA 1.388 10 residues pruned to eliminate duplicates Z: 12 5.702 1.715 0.274 0.296 0.818 0.636 CB 1.208 12 residues pruned to eliminate duplicates Z: 27 19.020 2.205 0.556 0.431 0.808 0.462 CB 1.446 27 residues pruned to eliminate duplicates Z: 20 27.208 1.933 0.761 0.934 1.000 0.842 CA 1.279 20 residues pruned to eliminate duplicates Z: 17 6.496 1.817 0.383 0.254 0.750 0.562 CB 1.143 6 residues pruned to eliminate duplicates Z: 19 25.992 1.986 0.884 0.942 0.944 0.278 CA 1.202 19 residues pruned to eliminate duplicates Z: 47 37.883 2.256 0.604 0.487 0.913 0.717 CB 1.714 47 residues pruned to eliminate duplicates Z: 48 40.062 2.125 0.848 0.550 0.936 0.660 CB 1.514 47 residues pruned to eliminate duplicates Z: 16 21.959 2.122 0.905 0.451 0.933 0.667 CA 1.580 16 residues pruned to eliminate duplicates Z: 11 13.980 1.897 0.276 0.889 0.900 0.600 CB 1.461 11 residues pruned to eliminate duplicates Z: 8 2.331 1.743 -0.059 0.333 0.571 0.286 N 1.128 8 residues pruned to eliminate duplicates Z: 6 3.456 1.661 0.395 0.332 0.800 0.400 N 1.001 5 residues pruned to eliminate duplicates Z: 8 5.020 1.533 0.252 0.587 0.857 0.714 N 1.061 8 residues pruned to eliminate duplicates Z: 9 10.076 1.835 0.073 0.917 1.000 0.875 CB 1.278 9 residues pruned to eliminate duplicates Z: 18 43.869 2.397 0.999 0.919 1.000 0.706 CA 1.564 18 residues pruned to eliminate duplicates Z: 48 34.811 2.088 0.733 0.497 0.872 0.511 CB 1.614 48 residues pruned to eliminate duplicates Z: 10 15.648 2.006 0.673 0.812 1.000 0.333 CB 1.184 10 residues pruned to eliminate duplicates Z: 7 3.049 1.555 0.141 0.497 0.833 0.833 CB 0.844 Z: 12 17.898 1.964 0.325 0.926 1.000 0.818 CA 1.454 12 residues pruned to eliminate duplicates Z: 13 8.315 1.684 0.004 0.863 1.000 0.833 CB 1.042 13 residues pruned to eliminate duplicates Z: 10 28.431 2.096 1.395 0.932 1.000 1.000 CB 1.319 10 residues pruned to eliminate duplicates Z: 39 30.596 1.962 0.538 0.728 0.974 0.842 CB 1.376 39 residues pruned to eliminate duplicates Z: 19 23.852 2.055 0.640 0.924 0.944 0.778 CA 1.240 18 residues pruned to eliminate duplicates Z: 8 3.571 1.749 -0.086 0.391 1.000 0.286 CB 0.948 7 residues pruned to eliminate duplicates Z: 20 11.723 2.006 0.398 0.353 0.789 0.684 CB 1.423 20 residues pruned to eliminate duplicates Z: 30 29.713 2.133 0.768 0.488 0.931 0.655 CB 1.592 30 residues pruned to eliminate duplicates Z: 13 21.262 1.853 0.741 0.869 1.000 0.750 CA 1.390 13 residues pruned to eliminate duplicates Z: 11 8.585 1.865 -0.144 0.927 1.000 1.000 CB 1.192 11 residues pruned to eliminate duplicates Z: 10 15.413 1.955 0.977 0.863 0.889 0.556 CB 1.097 10 residues pruned to eliminate duplicates Z: 36 34.939 2.052 0.659 0.728 0.971 0.629 CA 1.454 36 residues pruned to eliminate duplicates Z: 29 32.104 2.032 0.795 0.763 1.000 0.607 CA 1.317 29 residues pruned to eliminate duplicates Z: 9 9.663 1.796 0.517 0.783 0.750 0.500 CA 1.304 9 residues pruned to eliminate duplicates Z: 12 18.024 1.826 0.534 0.873 1.000 0.455 CB 1.413 12 residues pruned to eliminate duplicates Z: 9 18.148 1.990 0.859 0.902 1.000 0.875 CA 1.238 9 residues pruned to eliminate duplicates Z: 57 41.534 2.254 0.733 0.471 0.911 0.589 CB 1.607 57 residues pruned to eliminate duplicates Z: 20 23.771 1.944 0.559 0.905 1.000 0.842 CA 1.281 20 residues pruned to eliminate duplicates Z: 31 23.219 2.215 0.695 0.397 0.800 0.433 CB 1.574 31 residues pruned to eliminate duplicates Z: 19 16.808 1.929 0.208 0.899 1.000 0.944 CA 1.215 19 residues pruned to eliminate duplicates Z: 19 27.040 2.048 0.737 0.911 1.000 0.778 CA 1.270 19 residues pruned to eliminate duplicates Z: 19 18.429 1.968 0.383 0.905 1.000 0.889 CA 1.136 19 residues pruned to eliminate duplicates Z: 7 5.185 1.723 0.203 0.516 0.833 0.667 CA 1.206 6 residues pruned to eliminate duplicates Z: 6 11.391 1.899 1.114 0.646 1.000 0.800 N 1.107 17 residues pruned to eliminate duplicates Z: 90 61.138 2.230 0.872 0.558 0.933 0.596 CA 1.573 90 residues pruned to eliminate duplicates Z: 10 10.246 1.731 0.846 0.558 0.889 0.667 CB 1.136 Z: 6 2.751 1.436 0.273 0.259 0.800 0.200 CA 1.109 Z: 63 57.657 2.318 0.764 0.674 0.935 0.726 CA 1.631 63 residues pruned to eliminate duplicates Z: 24 29.380 2.003 0.710 0.705 0.957 0.739 CB 1.552 24 residues pruned to eliminate duplicates Z: 21 27.618 2.157 0.710 0.843 0.900 0.800 CA 1.385 21 residues pruned to eliminate duplicates Z: 74 49.792 2.240 0.760 0.533 0.945 0.479 CB 1.514 74 residues pruned to eliminate duplicates Z: 37 33.924 2.030 0.646 0.687 0.972 0.722 CB 1.466 37 residues pruned to eliminate duplicates Z: 19 17.964 1.913 0.394 0.857 0.944 0.833 CB 1.239 19 residues pruned to eliminate duplicates Z: 7 4.660 1.600 0.399 0.263 0.833 0.500 CB 1.338 Z: 10 20.927 2.015 1.189 0.898 1.000 0.778 CB 1.131 10 residues pruned to eliminate duplicates Z: 18 17.641 1.957 0.287 0.916 1.000 0.882 CA 1.200 18 residues pruned to eliminate duplicates Z: 31 23.237 1.880 0.517 0.719 0.967 0.733 CB 1.262 31 residues pruned to eliminate duplicates 6 0.674 1.212 0.071 0.293 0.600 0.600 CB 0.488 ? Z: 9 6.417 1.799 0.301 0.502 0.750 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 33 32.188 2.200 0.771 0.524 0.906 0.531 CB 1.572 33 residues pruned to eliminate duplicates Z: 19 20.580 1.928 0.444 0.874 1.000 0.833 CA 1.268 19 residues pruned to eliminate duplicates Z: 66 51.148 2.224 0.847 0.585 0.923 0.677 CB 1.543 66 residues pruned to eliminate duplicates Z: 37 26.446 1.931 0.514 0.681 0.944 0.889 CB 1.352 37 residues pruned to eliminate duplicates Z: 8 7.872 1.766 0.241 0.528 1.000 0.571 CB 1.321 8 residues pruned to eliminate duplicates Z: 41 40.633 2.100 0.977 0.613 0.900 0.675 CA 1.545 42 residues pruned to eliminate duplicates Z: 7 9.397 1.831 0.336 0.674 1.000 1.000 CB 1.336 7 residues pruned to eliminate duplicates Z: 32 34.732 2.040 0.770 0.733 1.000 0.710 CA 1.401 32 residues pruned to eliminate duplicates 6 1.900 1.404 0.182 0.292 0.800 0.600 C 0.807 ? Z: 7 11.790 1.861 0.777 0.732 1.000 0.667 CA 1.181 7 residues pruned to eliminate duplicates Z: 12 20.465 1.882 0.851 0.915 0.909 0.636 CA 1.377 12 residues pruned to eliminate duplicates Z: 21 19.161 2.015 0.734 0.445 0.850 0.550 CB 1.526 21 residues pruned to eliminate duplicates Z: 20 17.562 1.887 0.289 0.910 1.000 0.895 CA 1.175 20 residues pruned to eliminate duplicates Z: 11 11.605 1.838 0.317 0.894 0.900 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 19 23.771 1.997 0.481 0.936 1.000 0.833 CA 1.320 19 residues pruned to eliminate duplicates Z: 18 27.964 2.092 0.740 0.879 1.000 0.765 CA 1.351 18 residues pruned to eliminate duplicates Z: 6 2.095 1.128 0.360 0.241 1.000 0.400 O 0.824 Z: 6 10.037 1.486 0.931 0.797 1.000 0.800 CA 1.206 Z: 39 40.065 2.101 1.198 0.681 0.921 0.474 CB 1.294 39 residues pruned to eliminate duplicates Z: 6 4.855 1.624 0.638 0.614 1.000 0.600 CB 0.733 Z: 37 38.277 2.045 0.954 0.711 0.944 0.667 CB 1.396 37 residues pruned to eliminate duplicates Z: 10 21.529 2.196 1.003 0.686 1.000 0.667 CA 1.375 10 residues pruned to eliminate duplicates Z: 6 2.822 1.432 0.488 0.467 1.000 0.800 CB 0.612 Z: 17 21.133 2.094 0.384 0.933 1.000 0.938 CA 1.272 17 residues pruned to eliminate duplicates Z: 51 40.378 2.047 0.806 0.571 0.940 0.740 CA 1.534 51 residues pruned to eliminate duplicates Z: 13 20.032 2.199 0.707 0.860 0.917 0.667 CA 1.235 13 residues pruned to eliminate duplicates Z: 14 18.803 1.994 0.897 0.588 0.923 0.692 CB 1.373 14 residues pruned to eliminate duplicates Z: 22 21.643 1.999 0.683 0.512 0.905 0.714 CB 1.532 22 residues pruned to eliminate duplicates Z: 19 39.401 2.215 1.061 0.874 1.000 0.722 CA 1.480 19 residues pruned to eliminate duplicates Z: 13 12.420 2.137 0.418 0.455 0.917 0.667 CB 1.351 13 residues pruned to eliminate duplicates Z: 6 3.774 1.622 -0.363 0.801 1.000 1.000 CB 1.257 Z: 6 3.316 1.665 0.781 0.448 0.800 0.400 CB 0.660 Z: 19 16.038 1.979 0.349 0.905 1.000 0.889 CA 1.007 19 residues pruned to eliminate duplicates Z: 6 2.789 1.899 0.175 0.238 0.800 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 18 17.184 1.955 0.158 0.929 1.000 1.000 CB 1.288 18 residues pruned to eliminate duplicates Z: 24 22.616 1.880 0.429 0.824 1.000 0.739 CB 1.326 24 residues pruned to eliminate duplicates Z: 19 33.860 2.303 0.584 0.931 1.000 0.889 CA 1.528 19 residues pruned to eliminate duplicates Z: 17 12.677 2.020 0.483 0.386 0.812 0.562 CB 1.471 23 residues pruned to eliminate duplicates Z: 10 4.553 1.678 0.334 0.451 0.778 0.778 CB 0.917 10 residues pruned to eliminate duplicates Z: 21 23.460 2.169 0.649 0.582 0.850 0.600 CA 1.595 21 residues pruned to eliminate duplicates Z: 74 43.682 2.090 0.737 0.495 0.918 0.603 CB 1.542 74 residues pruned to eliminate duplicates Z: 19 20.806 1.992 0.373 0.903 1.000 0.833 CB 1.277 19 residues pruned to eliminate duplicates Z: 10 22.553 2.025 1.282 0.901 1.000 0.556 CB 1.160 10 residues pruned to eliminate duplicates Z: 6 4.887 1.846 -0.034 0.628 1.000 1.000 CB 1.087 6 residues pruned to eliminate duplicates Z: 10 6.182 1.686 0.459 0.589 0.889 0.667 CB 0.865 10 residues pruned to eliminate duplicates Z: 46 39.662 2.173 0.758 0.532 0.933 0.689 CA 1.606 46 residues pruned to eliminate duplicates Z: 8 11.396 1.787 0.527 0.790 1.000 0.571 CA 1.223 8 residues pruned to eliminate duplicates Z: 7 9.028 1.691 0.165 0.729 1.000 0.833 CB 1.522 7 residues pruned to eliminate duplicates Z: 14 3.992 1.389 0.643 0.270 0.615 0.231 CB 1.024 14 residues pruned to eliminate duplicates Z: 6 4.119 1.509 0.526 0.691 1.000 0.800 CB 0.672 6 residues pruned to eliminate duplicates Z: 13 15.560 1.861 0.298 0.892 1.000 0.750 CA 1.336 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.459 1.624 0.334 0.524 0.714 0.714 O 1.302 8 residues pruned to eliminate duplicates Z: 8 4.172 1.677 0.136 0.460 0.714 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 8 3.545 1.787 0.077 0.383 0.714 0.429 CB 1.103 8 residues pruned to eliminate duplicates Z: 34 27.289 2.133 0.599 0.527 0.818 0.576 CB 1.658 47 residues pruned to eliminate duplicates Z: 6 9.754 1.957 0.608 0.651 0.800 0.800 CB 1.505 Z: 19 22.640 2.023 0.610 0.904 1.000 0.944 CA 1.167 19 residues pruned to eliminate duplicates Z: 35 28.820 1.993 0.819 0.570 0.912 0.294 CB 1.397 35 residues pruned to eliminate duplicates Z: 36 35.759 2.091 0.709 0.727 0.971 0.800 CA 1.419 36 residues pruned to eliminate duplicates Z: 32 34.170 2.075 0.675 0.740 0.968 0.774 CA 1.472 32 residues pruned to eliminate duplicates Z: 37 35.829 2.073 0.791 0.711 0.917 0.667 CB 1.449 37 residues pruned to eliminate duplicates Z: 35 39.425 2.082 0.848 0.746 1.000 0.588 CB 1.410 35 residues pruned to eliminate duplicates Z: 36 38.597 2.071 0.760 0.743 0.971 0.571 CB 1.483 36 residues pruned to eliminate duplicates Z: 35 37.498 2.076 0.787 0.753 0.971 0.559 CB 1.425 35 residues pruned to eliminate duplicates Z: 34 34.564 2.040 0.774 0.684 0.939 0.576 CB 1.495 34 residues pruned to eliminate duplicates Z: 38 37.995 2.037 0.845 0.707 0.973 0.486 CB 1.416 37 residues pruned to eliminate duplicates Z: 18 27.725 2.058 0.761 0.936 1.000 0.765 CA 1.292 18 residues pruned to eliminate duplicates Z: 37 36.959 2.069 0.755 0.717 0.944 0.639 CA 1.475 37 residues pruned to eliminate duplicates Z: 34 32.678 2.018 0.816 0.681 0.939 0.576 CA 1.399 34 residues pruned to eliminate duplicates Z: 38 34.031 2.028 0.747 0.720 0.919 0.568 CA 1.409 38 residues pruned to eliminate duplicates Z: 35 35.390 2.048 0.813 0.732 0.941 0.765 CB 1.410 35 residues pruned to eliminate duplicates Z: 37 37.517 2.059 0.886 0.715 0.944 0.694 CA 1.403 37 residues pruned to eliminate duplicates Z: 31 39.111 2.097 0.854 0.750 0.967 0.767 CA 1.519 31 residues pruned to eliminate duplicates Z: 25 27.156 2.043 0.733 0.774 1.000 0.667 CA 1.229 25 residues pruned to eliminate duplicates Z: 20 22.723 2.138 0.713 0.513 0.947 0.526 CB 1.483 21 residues pruned to eliminate duplicates Z: 8 11.118 1.707 0.737 0.549 1.000 0.571 CA 1.351 8 residues pruned to eliminate duplicates Z: 37 37.900 2.049 0.846 0.711 0.972 0.583 CA 1.418 37 residues pruned to eliminate duplicates Z: 37 34.574 2.051 0.744 0.704 0.944 0.611 CA 1.417 37 residues pruned to eliminate duplicates Z: 20 21.671 2.107 0.803 0.488 0.895 0.579 CB 1.481 20 residues pruned to eliminate duplicates Z: 36 34.967 2.096 0.682 0.720 0.943 0.657 CA 1.457 36 residues pruned to eliminate duplicates Z: 14 20.390 2.192 0.558 0.552 1.000 0.615 CB 1.575 14 residues pruned to eliminate duplicates Z: 37 39.140 2.069 0.788 0.738 0.972 0.639 CB 1.466 37 residues pruned to eliminate duplicates Z: 20 17.940 2.002 0.696 0.411 0.842 0.526 CB 1.579 20 residues pruned to eliminate duplicates Z: 36 41.612 2.094 0.888 0.726 0.971 0.657 CB 1.494 36 residues pruned to eliminate duplicates Z: 13 25.885 2.151 1.152 0.763 0.917 0.750 CA 1.394 13 residues pruned to eliminate duplicates Z: 108 70.766 2.268 0.783 0.609 0.925 0.626 CB 1.648 108 residues pruned to eliminate duplicates Z: 34 50.955 2.334 1.051 0.776 0.939 0.758 CA 1.546 35 residues pruned to eliminate duplicates Z: 11 34.319 2.330 1.309 0.907 0.900 0.900 CA 1.593 11 residues pruned to eliminate duplicates Z: 76 58.124 2.282 0.770 0.604 0.960 0.667 CB 1.568 75 residues pruned to eliminate duplicates Z: 12 30.814 2.144 1.340 0.898 1.000 0.727 CA 1.325 12 residues pruned to eliminate duplicates Z: 75 60.713 2.294 0.867 0.617 0.919 0.662 CB 1.606 75 residues pruned to eliminate duplicates Z: 10 41.042 2.434 1.406 0.915 1.000 0.778 CA 1.652 10 residues pruned to eliminate duplicates Z: 77 57.724 2.279 0.833 0.607 0.921 0.684 CB 1.554 77 residues pruned to eliminate duplicates Z: 108 75.271 2.271 0.878 0.613 0.935 0.645 CB 1.640 108 residues pruned to eliminate duplicates Z: 12 24.519 2.300 1.272 0.834 0.727 0.636 CB 1.458 12 residues pruned to eliminate duplicates Z: 107 66.691 2.270 0.773 0.602 0.896 0.613 CB 1.630 107 residues pruned to eliminate duplicates Z: 74 61.313 2.318 0.807 0.626 0.932 0.671 CB 1.634 74 residues pruned to eliminate duplicates Z: 34 54.994 2.323 1.044 0.805 0.970 0.818 CA 1.594 34 residues pruned to eliminate duplicates Z: 76 58.657 2.296 0.830 0.610 0.920 0.547 CB 1.578 76 residues pruned to eliminate duplicates Z: 108 69.659 2.277 0.772 0.606 0.935 0.682 CB 1.615 108 residues pruned to eliminate duplicates Z: 93 62.892 2.274 0.836 0.571 0.913 0.663 CB 1.606 93 residues pruned to eliminate duplicates Z: 34 55.750 2.322 1.110 0.808 0.970 0.848 CB 1.563 34 residues pruned to eliminate duplicates Z: 108 72.764 2.258 0.851 0.615 0.944 0.682 CB 1.599 108 residues pruned to eliminate duplicates Z: 103 60.924 2.219 0.823 0.555 0.882 0.598 CB 1.602 103 residues pruned to eliminate duplicates Z: 76 63.168 2.287 0.897 0.601 0.960 0.573 CB 1.590 76 residues pruned to eliminate duplicates Z: 75 66.140 2.307 0.988 0.602 0.959 0.622 CB 1.585 75 residues pruned to eliminate duplicates Z: 57 45.809 2.267 0.803 0.579 0.857 0.536 CB 1.618 57 residues pruned to eliminate duplicates Z: 98 61.888 2.254 0.787 0.568 0.918 0.629 CB 1.592 98 residues pruned to eliminate duplicates Z: 23 40.899 2.300 1.059 0.777 1.000 0.682 CB 1.442 23 residues pruned to eliminate duplicates Z: 29 33.075 2.190 1.118 0.604 0.929 0.536 CB 1.314 29 residues pruned to eliminate duplicates Z: 108 75.640 2.274 0.914 0.617 0.935 0.551 CB 1.610 108 residues pruned to eliminate duplicates Z: 34 60.339 2.340 1.232 0.782 0.970 0.606 CA 1.618 35 residues pruned to eliminate duplicates Z: 20 44.774 2.316 1.211 0.909 0.947 0.684 CB 1.503 20 residues pruned to eliminate duplicates Z: 35 54.155 2.251 1.288 0.776 0.941 0.618 CB 1.502 35 residues pruned to eliminate duplicates Z: 56 53.079 2.301 0.862 0.621 0.945 0.618 CB 1.576 56 residues pruned to eliminate duplicates Z: 76 61.596 2.303 0.847 0.613 0.947 0.680 CB 1.586 75 residues pruned to eliminate duplicates Z: 6 5.439 1.978 0.015 0.418 1.000 1.000 CB 1.319 6 residues pruned to eliminate duplicates Z: 68 44.220 2.260 0.673 0.537 0.910 0.597 CB 1.514 68 residues pruned to eliminate duplicates Z: 108 76.503 2.273 0.876 0.623 0.953 0.645 CB 1.621 108 residues pruned to eliminate duplicates Z: 6 8.547 1.718 0.914 0.400 1.000 0.600 CA 1.291 6 residues pruned to eliminate duplicates Z: 82 50.970 2.273 0.735 0.504 0.901 0.556 CB 1.588 82 residues pruned to eliminate duplicates Z: 75 63.744 2.285 0.922 0.612 0.973 0.514 CB 1.559 75 residues pruned to eliminate duplicates Z: 57 40.084 2.248 0.792 0.465 0.839 0.589 CB 1.642 57 residues pruned to eliminate duplicates Z: 81 51.344 2.180 0.764 0.516 0.925 0.550 CB 1.589 81 residues pruned to eliminate duplicates Z: 52 49.743 2.228 0.938 0.638 0.941 0.588 CB 1.506 52 residues pruned to eliminate duplicates Z: 76 52.524 2.195 0.786 0.552 0.920 0.587 CB 1.599 76 residues pruned to eliminate duplicates Z: 108 77.219 2.273 0.946 0.613 0.944 0.664 CB 1.607 108 residues pruned to eliminate duplicates Z: 108 70.537 2.250 0.840 0.613 0.925 0.682 CB 1.600 108 residues pruned to eliminate duplicates Z: 6 7.683 1.925 0.458 0.540 1.000 0.800 CB 1.177 6 residues pruned to eliminate duplicates Z: 29 28.398 2.261 0.672 0.513 0.857 0.357 CB 1.634 29 residues pruned to eliminate duplicates Z: 107 74.212 2.273 0.886 0.603 0.953 0.642 CB 1.600 108 residues pruned to eliminate duplicates Z: 12 34.920 2.431 0.870 0.854 1.000 0.545 CA 1.710 12 residues pruned to eliminate duplicates Z: 64 59.253 2.303 0.849 0.616 0.952 0.667 CB 1.648 64 residues pruned to eliminate duplicates Z: 28 19.355 2.099 0.498 0.449 0.815 0.556 CB 1.532 28 residues pruned to eliminate duplicates Z: 36 21.889 2.097 0.527 0.404 0.886 0.457 CB 1.443 36 residues pruned to eliminate duplicates Z: 29 32.164 2.200 0.713 0.537 0.929 0.571 CB 1.675 29 residues pruned to eliminate duplicates Z: 26 19.415 2.157 0.590 0.408 0.840 0.400 CB 1.484 26 residues pruned to eliminate duplicates Z: 27 26.315 2.236 0.728 0.544 0.846 0.538 CB 1.512 27 residues pruned to eliminate duplicates Z: 108 73.898 2.275 0.862 0.621 0.935 0.682 CB 1.609 108 residues pruned to eliminate duplicates Z: 42 36.281 2.293 0.689 0.479 0.902 0.561 CB 1.656 42 residues pruned to eliminate duplicates Z: 75 57.883 2.298 0.804 0.594 0.946 0.689 CB 1.568 75 residues pruned to eliminate duplicates Z: 27 31.454 2.337 0.611 0.527 0.923 0.654 CB 1.729 27 residues pruned to eliminate duplicates Z: 66 49.124 2.262 0.768 0.554 0.923 0.692 CB 1.567 66 residues pruned to eliminate duplicates Z: 75 62.716 2.307 0.924 0.620 0.932 0.608 CB 1.573 75 residues pruned to eliminate duplicates Z: 62 53.670 2.331 0.777 0.587 0.951 0.672 CB 1.605 62 residues pruned to eliminate duplicates Z: 10 6.014 2.090 0.153 0.197 0.778 0.222 CB 1.534 10 residues pruned to eliminate duplicates Z: 151 76.442 2.249 0.804 0.566 0.913 0.673 CB 1.580 213 residues pruned to eliminate duplicates Z: 6 2.601 1.346 0.207 0.305 1.000 0.200 O 0.890 6 residues pruned to eliminate duplicates Z: 106 77.541 2.297 0.992 0.613 0.943 0.638 CB 1.576 106 residues pruned to eliminate duplicates Z: 18 29.869 2.297 0.729 0.798 0.941 0.882 CA 1.493 18 residues pruned to eliminate duplicates Z: 95 63.657 2.250 0.820 0.575 0.915 0.660 CB 1.630 95 residues pruned to eliminate duplicates Z: 109 64.411 2.189 0.773 0.608 0.917 0.657 CA 1.572 109 residues pruned to eliminate duplicates Z: 65 47.858 2.259 0.717 0.555 0.922 0.641 CB 1.586 65 residues pruned to eliminate duplicates Z: 96 63.240 2.266 0.790 0.590 0.916 0.674 CB 1.603 96 residues pruned to eliminate duplicates Z: 35 36.483 2.144 0.928 0.765 0.912 0.676 CB 1.312 35 residues pruned to eliminate duplicates Z: 107 79.156 2.256 0.969 0.621 0.943 0.651 CB 1.637 107 residues pruned to eliminate duplicates Z: 66 55.213 2.200 0.952 0.639 0.938 0.662 CB 1.492 66 residues pruned to eliminate duplicates Z: 65 57.335 2.246 0.944 0.646 0.938 0.625 CB 1.527 65 residues pruned to eliminate duplicates Z: 38 43.657 2.139 1.137 0.748 0.919 0.676 CB 1.370 38 residues pruned to eliminate duplicates Z: 35 46.095 2.162 1.217 0.767 0.941 0.647 CB 1.382 35 residues pruned to eliminate duplicates Z: 74 59.624 2.243 0.951 0.618 0.945 0.548 CB 1.509 74 residues pruned to eliminate duplicates Z: 108 70.867 2.246 0.874 0.606 0.925 0.570 CB 1.589 108 residues pruned to eliminate duplicates Z: 62 58.685 2.303 0.937 0.597 0.951 0.607 CB 1.615 62 residues pruned to eliminate duplicates Z: 109 73.463 2.221 0.906 0.612 0.954 0.602 CB 1.575 108 residues pruned to eliminate duplicates Z: 20 45.596 2.365 1.330 0.848 0.947 0.421 CA 1.487 20 residues pruned to eliminate duplicates Z: 96 70.150 2.264 0.873 0.581 0.947 0.589 CB 1.657 96 residues pruned to eliminate duplicates Z: 53 49.380 2.264 0.921 0.626 0.942 0.577 CB 1.484 53 residues pruned to eliminate duplicates Z: 69 55.438 2.185 0.969 0.630 0.912 0.588 CB 1.517 69 residues pruned to eliminate duplicates Z: 96 62.128 2.255 0.749 0.585 0.905 0.642 CB 1.646 96 residues pruned to eliminate duplicates Z: 75 54.014 2.257 0.798 0.525 0.892 0.703 CB 1.692 75 residues pruned to eliminate duplicates Z: 87 65.773 2.244 0.959 0.599 0.930 0.674 CB 1.578 87 residues pruned to eliminate duplicates Z: 63 56.460 2.282 0.964 0.579 0.919 0.484 CB 1.613 63 residues pruned to eliminate duplicates Z: 68 55.837 2.250 0.942 0.636 0.910 0.567 CB 1.509 68 residues pruned to eliminate duplicates Z: 108 70.276 2.221 0.856 0.602 0.935 0.626 CB 1.600 108 residues pruned to eliminate duplicates Z: 58 44.519 2.249 0.805 0.523 0.895 0.474 CB 1.587 58 residues pruned to eliminate duplicates Z: 95 68.931 2.283 0.884 0.583 0.936 0.596 CB 1.630 95 residues pruned to eliminate duplicates Z: 109 70.266 2.234 0.845 0.614 0.926 0.685 CB 1.590 109 residues pruned to eliminate duplicates Z: 107 67.794 2.247 0.906 0.592 0.896 0.651 CB 1.570 108 residues pruned to eliminate duplicates Z: 6 3.107 1.584 0.493 0.369 0.800 0.400 CA 0.845 6 residues pruned to eliminate duplicates Z: 67 51.494 2.234 0.852 0.557 0.894 0.606 CB 1.621 67 residues pruned to eliminate duplicates Z: 23 21.088 2.182 0.669 0.439 0.818 0.455 CA 1.608 23 residues pruned to eliminate duplicates Z: 41 34.914 2.262 0.676 0.473 0.925 0.550 CB 1.618 41 residues pruned to eliminate duplicates Z: 104 69.391 2.209 0.917 0.613 0.922 0.621 CB 1.573 103 residues pruned to eliminate duplicates Z: 11 33.332 2.504 0.651 0.922 1.000 0.400 CA 1.794 11 residues pruned to eliminate duplicates Z: 32 31.623 2.288 0.653 0.494 0.968 0.581 CB 1.562 32 residues pruned to eliminate duplicates Z: 55 39.651 2.226 0.817 0.460 0.907 0.556 CB 1.531 55 residues pruned to eliminate duplicates Z: 76 56.582 2.244 0.796 0.544 0.933 0.640 CB 1.664 76 residues pruned to eliminate duplicates Z: 75 51.753 2.223 0.932 0.593 0.878 0.514 CB 1.460 75 residues pruned to eliminate duplicates Z: 34 35.508 2.283 0.820 0.487 0.939 0.576 CB 1.605 34 residues pruned to eliminate duplicates Z: 31 28.172 2.145 0.758 0.459 0.867 0.567 CA 1.641 31 residues pruned to eliminate duplicates Z: 35 30.225 2.154 0.789 0.472 0.941 0.500 CB 1.471 35 residues pruned to eliminate duplicates Z: 23 15.138 2.094 0.461 0.307 0.864 0.318 CB 1.513 23 residues pruned to eliminate duplicates Z: 108 73.502 2.236 0.962 0.605 0.925 0.579 CB 1.584 109 residues pruned to eliminate duplicates Z: 15 23.351 2.323 0.761 0.715 0.929 0.714 CA 1.352 15 residues pruned to eliminate duplicates Z: 109 66.807 2.204 0.822 0.590 0.944 0.602 CB 1.555 109 residues pruned to eliminate duplicates Z: 46 39.189 2.228 0.783 0.466 0.978 0.578 CA 1.557 46 residues pruned to eliminate duplicates Z: 76 54.357 2.221 0.785 0.537 0.933 0.667 CB 1.636 76 residues pruned to eliminate duplicates Z: 74 52.794 2.232 0.738 0.533 0.932 0.630 CB 1.656 74 residues pruned to eliminate duplicates Z: 109 70.869 2.215 0.930 0.610 0.944 0.602 CB 1.521 109 residues pruned to eliminate duplicates Z: 48 40.176 2.195 0.721 0.520 0.936 0.596 CA 1.625 48 residues pruned to eliminate duplicates Z: 76 52.086 2.241 0.722 0.523 0.920 0.733 CB 1.655 76 residues pruned to eliminate duplicates Z: 45 32.768 2.298 0.762 0.432 0.795 0.545 CB 1.646 45 residues pruned to eliminate duplicates Z: 75 56.064 2.246 0.794 0.541 0.946 0.635 CB 1.642 75 residues pruned to eliminate duplicates Z: 63 50.784 2.277 0.822 0.556 0.919 0.548 CB 1.601 63 residues pruned to eliminate duplicates Z: 75 53.886 2.253 0.770 0.526 0.905 0.689 CB 1.691 75 residues pruned to eliminate duplicates Z: 54 40.156 2.255 0.729 0.447 0.906 0.642 CA 1.648 54 residues pruned to eliminate duplicates Z: 104 65.506 2.216 0.832 0.576 0.942 0.573 CB 1.569 104 residues pruned to eliminate duplicates Z: 40 37.971 2.161 0.830 0.532 0.897 0.641 CA 1.660 40 residues pruned to eliminate duplicates Z: 37 40.321 2.172 1.034 0.586 0.861 0.667 CB 1.627 37 residues pruned to eliminate duplicates Z: 6 4.562 1.691 0.385 0.369 0.800 0.600 CB 1.253 Z: 6 4.899 1.540 0.686 0.426 0.800 0.600 C 1.139 12 residues pruned to eliminate duplicates Z: 48 41.765 2.186 0.816 0.530 0.915 0.638 CB 1.628 48 residues pruned to eliminate duplicates Z: 37 43.279 2.194 0.876 0.599 0.944 0.667 CB 1.689 37 residues pruned to eliminate duplicates Z: 76 54.370 2.237 0.756 0.557 0.920 0.680 CB 1.643 76 residues pruned to eliminate duplicates Z: 49 42.298 2.171 0.796 0.520 0.938 0.542 CB 1.636 49 residues pruned to eliminate duplicates Z: 37 39.258 2.185 0.780 0.569 0.944 0.639 CB 1.666 37 residues pruned to eliminate duplicates Z: 37 39.554 2.158 0.856 0.564 0.917 0.667 CB 1.687 37 residues pruned to eliminate duplicates Z: 6 4.245 1.767 0.706 0.295 0.600 0.400 N 1.321 6 residues pruned to eliminate duplicates Z: 97 69.003 2.263 0.863 0.581 0.948 0.646 CB 1.631 97 residues pruned to eliminate duplicates Z: 97 64.938 2.243 0.851 0.579 0.938 0.667 CB 1.579 97 residues pruned to eliminate duplicates Z: 38 39.415 2.165 0.907 0.565 0.919 0.703 CB 1.603 38 residues pruned to eliminate duplicates Z: 108 66.965 2.208 0.866 0.598 0.925 0.654 CB 1.546 108 residues pruned to eliminate duplicates Z: 38 38.067 2.086 0.786 0.556 0.973 0.676 CB 1.635 38 residues pruned to eliminate duplicates Z: 28 31.901 2.208 0.885 0.479 0.889 0.704 CB 1.695 28 residues pruned to eliminate duplicates Z: 43 26.836 2.124 0.666 0.368 0.857 0.524 CB 1.574 43 residues pruned to eliminate duplicates Z: 28 31.352 2.181 0.771 0.521 0.926 0.630 CA 1.652 28 residues pruned to eliminate duplicates Z: 48 46.532 2.118 0.980 0.615 0.915 0.553 CB 1.587 24 residues pruned to eliminate duplicates Z: 7 4.742 1.471 0.531 0.470 0.833 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 76 51.549 2.196 0.721 0.548 0.960 0.613 CB 1.565 76 residues pruned to eliminate duplicates Z: 38 35.600 2.095 0.895 0.587 0.865 0.649 CA 1.568 38 residues pruned to eliminate duplicates Z: 46 42.752 2.195 0.822 0.590 0.933 0.667 CB 1.567 46 residues pruned to eliminate duplicates Z: 37 36.166 2.113 0.818 0.560 0.917 0.639 CA 1.614 37 residues pruned to eliminate duplicates Z: 108 71.165 2.247 0.889 0.598 0.944 0.589 CB 1.564 108 residues pruned to eliminate duplicates Z: 105 71.437 2.249 0.916 0.571 0.952 0.596 CB 1.595 105 residues pruned to eliminate duplicates Z: 7 3.901 1.816 0.014 0.365 0.833 0.667 CA 1.199 7 residues pruned to eliminate duplicates Z: 10 7.005 1.991 0.127 0.331 0.889 0.333 CA 1.409 10 residues pruned to eliminate duplicates Z: 77 53.440 2.211 0.760 0.554 0.934 0.658 CB 1.600 77 residues pruned to eliminate duplicates Z: 46 40.519 2.182 0.867 0.549 0.933 0.667 CB 1.515 46 residues pruned to eliminate duplicates Z: 24 34.406 2.082 0.935 0.715 1.000 0.739 CA 1.466 24 residues pruned to eliminate duplicates Z: 6 3.329 1.743 0.879 0.353 0.600 0.600 CB 0.888 Z: 15 17.308 1.928 0.458 0.778 0.929 0.857 CA 1.387 15 residues pruned to eliminate duplicates Z: 24 32.406 2.069 0.829 0.705 0.957 0.739 CA 1.549 30 residues pruned to eliminate duplicates Z: 75 50.903 2.218 0.821 0.522 0.919 0.581 CB 1.560 75 residues pruned to eliminate duplicates Z: 74 54.827 2.241 0.793 0.527 0.959 0.671 CB 1.622 74 residues pruned to eliminate duplicates Z: 97 67.376 2.220 0.874 0.580 0.958 0.583 CB 1.597 97 residues pruned to eliminate duplicates Z: 108 75.866 2.263 0.961 0.625 0.925 0.617 CB 1.587 108 residues pruned to eliminate duplicates Z: 108 73.054 2.244 0.933 0.612 0.953 0.579 CB 1.536 108 residues pruned to eliminate duplicates Z: 23 29.452 2.102 0.894 0.669 0.909 0.727 CA 1.484 23 residues pruned to eliminate duplicates Z: 37 35.691 2.089 0.958 0.551 0.917 0.694 CA 1.510 37 residues pruned to eliminate duplicates Z: 23 30.546 2.096 0.910 0.709 0.955 0.636 CA 1.410 23 residues pruned to eliminate duplicates Z: 110 71.589 2.218 0.888 0.588 0.954 0.606 CB 1.578 110 residues pruned to eliminate duplicates Z: 38 34.259 2.109 0.827 0.527 0.946 0.622 CA 1.504 38 residues pruned to eliminate duplicates 6 1.657 1.231 0.356 0.285 0.600 0.400 CB 0.942 ? Z: 86 43.068 2.031 0.650 0.552 0.941 0.624 CB 1.408 86 residues pruned to eliminate duplicates Z: 46 35.223 1.956 0.875 0.568 0.956 0.644 CA 1.403 46 residues pruned to eliminate duplicates Z: 124 69.969 2.165 0.845 0.617 0.959 0.667 CB 1.475 124 residues pruned to eliminate duplicates Z: 56 34.724 1.936 0.530 0.705 0.982 0.836 CB 1.336 54 residues pruned to eliminate duplicates Z: 19 18.180 1.978 0.192 0.884 1.000 1.000 CB 1.313 19 residues pruned to eliminate duplicates Z: 26 21.242 2.005 0.310 0.754 0.960 0.920 CB 1.343 26 residues pruned to eliminate duplicates Z: 13 11.549 1.789 0.177 0.840 1.000 0.917 CA 1.182 13 residues pruned to eliminate duplicates Z: 12 11.835 1.815 0.308 0.820 1.000 0.909 CA 1.139 12 residues pruned to eliminate duplicates Z: 39 29.180 2.003 0.356 0.702 1.000 0.737 CB 1.450 39 residues pruned to eliminate duplicates Z: 19 20.149 2.034 0.277 0.910 1.000 0.889 CA 1.297 19 residues pruned to eliminate duplicates Z: 66 44.720 1.960 0.693 0.677 0.985 0.769 CB 1.442 66 residues pruned to eliminate duplicates Z: 64 42.977 2.015 0.638 0.662 0.952 0.746 CB 1.482 64 residues pruned to eliminate duplicates Z: 20 19.912 1.942 0.310 0.927 1.000 0.895 CA 1.258 20 residues pruned to eliminate duplicates Z: 38 30.936 2.007 0.477 0.706 1.000 0.730 CB 1.423 38 residues pruned to eliminate duplicates Z: 38 34.391 2.035 0.541 0.739 1.000 0.730 CB 1.456 39 residues pruned to eliminate duplicates Z: 19 24.209 2.060 0.419 0.922 1.000 0.833 CB 1.373 19 residues pruned to eliminate duplicates Z: 38 34.413 2.041 0.533 0.724 1.000 0.757 CB 1.476 38 residues pruned to eliminate duplicates Z: 18 22.942 2.035 0.464 0.922 1.000 0.824 CB 1.313 18 residues pruned to eliminate duplicates Z: 39 31.322 1.996 0.516 0.704 0.974 0.737 CB 1.432 39 residues pruned to eliminate duplicates Z: 24 24.308 2.060 0.536 0.583 1.000 0.739 CB 1.480 24 residues pruned to eliminate duplicates Z: 23 26.021 2.080 0.620 0.584 0.955 0.682 CB 1.591 23 residues pruned to eliminate duplicates Z: 24 22.908 2.068 0.537 0.543 0.957 0.652 CB 1.507 24 residues pruned to eliminate duplicates Z: 88 48.052 2.046 0.622 0.596 0.977 0.678 CB 1.450 88 residues pruned to eliminate duplicates Z: 23 28.631 2.120 0.662 0.590 1.000 0.727 CB 1.590 23 residues pruned to eliminate duplicates Z: 7 7.997 1.692 0.572 0.589 0.833 0.333 CA 1.352 7 residues pruned to eliminate duplicates Z: 39 32.255 1.978 0.592 0.714 1.000 0.711 CB 1.369 39 residues pruned to eliminate duplicates Z: 36 25.393 1.997 0.457 0.657 0.943 0.686 CB 1.353 36 residues pruned to eliminate duplicates Z: 23 15.728 1.947 0.615 0.443 0.864 0.591 CB 1.309 23 residues pruned to eliminate duplicates Z: 65 40.278 1.984 0.546 0.656 0.984 0.703 CB 1.443 65 residues pruned to eliminate duplicates Z: 39 32.428 1.999 0.553 0.688 1.000 0.711 CB 1.427 39 residues pruned to eliminate duplicates Z: 37 31.429 2.044 0.451 0.711 1.000 0.722 CB 1.458 37 residues pruned to eliminate duplicates Z: 38 30.101 2.020 0.529 0.699 0.973 0.649 CB 1.373 38 residues pruned to eliminate duplicates Z: 65 44.206 1.988 0.681 0.664 0.984 0.766 CB 1.444 65 residues pruned to eliminate duplicates Z: 24 22.529 2.054 0.545 0.556 0.957 0.783 CB 1.466 24 residues pruned to eliminate duplicates Z: 39 31.793 2.008 0.564 0.703 0.974 0.684 CB 1.403 39 residues pruned to eliminate duplicates Z: 38 28.784 2.016 0.523 0.670 0.946 0.703 CB 1.393 38 residues pruned to eliminate duplicates Z: 38 31.704 2.018 0.572 0.681 0.973 0.757 CB 1.430 38 residues pruned to eliminate duplicates Z: 39 31.519 1.997 0.534 0.690 0.974 0.763 CB 1.441 39 residues pruned to eliminate duplicates Z: 24 23.457 2.078 0.586 0.550 0.957 0.739 CB 1.478 24 residues pruned to eliminate duplicates 265 residues left after pruning, divided into chains as follows: A: 6 B: 36 C: 223 CC for partial structure against native data = 44.20 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.515, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.724, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.735, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.738, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.741, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.741, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.742, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.742, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1847 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 413 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 36.533 2.309 0.850 0.892 0.944 0.778 CB 1.533 B: 11 22.811 2.353 0.523 0.897 0.900 0.700 CB 1.601 C: 18 43.766 2.391 1.105 0.945 0.882 0.882 CB 1.655 19 residues pruned to eliminate duplicates D: 12 28.338 2.344 0.575 0.919 1.000 0.727 CA 1.631 11 residues pruned to eliminate duplicates E: 11 29.448 2.257 1.083 0.907 1.000 0.800 CA 1.408 F: 12 29.545 2.358 0.637 0.925 1.000 0.727 CA 1.619 12 residues pruned to eliminate duplicates G: 12 26.538 2.167 0.860 0.846 1.000 0.909 CA 1.475 12 residues pruned to eliminate duplicates H: 38 33.592 2.106 0.765 0.566 0.892 0.622 CB 1.563 I: 19 29.988 2.263 0.600 0.903 0.889 0.667 CB 1.565 19 residues pruned to eliminate duplicates J: 38 37.717 2.169 0.852 0.518 0.919 0.595 CB 1.649 38 residues pruned to eliminate duplicates K: 12 28.721 2.366 0.752 0.882 1.000 0.545 CB 1.511 L: 19 38.101 2.258 0.797 0.936 1.000 0.722 CA 1.541 19 residues pruned to eliminate duplicates M: 19 29.591 2.315 0.375 0.945 1.000 1.000 CA 1.516 18 residues pruned to eliminate duplicates N: 108 74.420 2.242 0.931 0.628 0.944 0.598 CB 1.561 42 residues pruned to eliminate duplicates O: 12 23.592 2.165 0.751 0.843 1.000 0.909 CA 1.398 12 residues pruned to eliminate duplicates P: 19 38.255 2.242 1.162 0.902 0.944 0.722 CA 1.405 Q: 12 33.571 2.359 0.839 0.885 1.000 0.727 CA 1.685 12 residues pruned to eliminate duplicates R: 21 26.246 1.906 0.747 0.921 1.000 0.700 CB 1.240 S: 11 36.565 2.461 0.830 0.883 1.000 0.700 CA 1.856 11 residues pruned to eliminate duplicates T: 24 31.534 2.090 0.725 0.704 1.000 0.783 CA 1.515 24 residues pruned to eliminate duplicates U: 12 29.020 2.352 0.625 0.908 1.000 0.727 CA 1.626 12 residues pruned to eliminate duplicates V: 18 26.715 2.016 0.754 0.896 1.000 0.529 CB 1.312 21 residues pruned to eliminate duplicates W: 18 51.922 2.421 1.158 0.953 1.000 0.882 CB 1.660 18 residues pruned to eliminate duplicates X: 12 31.455 2.333 0.817 0.883 1.000 0.727 CA 1.618 12 residues pruned to eliminate duplicates Y: 39 39.724 2.124 0.901 0.566 0.947 0.658 CA 1.580 38 residues pruned to eliminate duplicates Z: 10 35.085 2.420 1.383 0.921 0.889 0.778 CA 1.606 10 residues pruned to eliminate duplicates Z: 96 67.788 2.261 0.809 0.596 0.947 0.621 CB 1.638 71 residues pruned to eliminate duplicates Z: 11 37.054 2.161 1.533 0.916 1.000 0.900 CA 1.511 11 residues pruned to eliminate duplicates Z: 12 28.567 2.358 0.748 0.878 1.000 0.727 CA 1.517 12 residues pruned to eliminate duplicates Z: 18 38.849 2.360 0.757 0.912 0.941 0.765 CA 1.711 18 residues pruned to eliminate duplicates Z: 19 44.861 2.243 1.243 0.935 1.000 0.833 CB 1.465 22 residues pruned to eliminate duplicates Z: 49 35.398 2.048 0.813 0.652 0.896 0.688 CB 1.334 33 residues pruned to eliminate duplicates Z: 19 28.488 2.024 0.802 0.933 0.944 0.389 CB 1.361 18 residues pruned to eliminate duplicates Z: 41 34.531 2.081 0.647 0.539 0.950 0.500 CB 1.614 41 residues pruned to eliminate duplicates Z: 108 65.767 2.199 0.841 0.583 0.935 0.607 CB 1.551 108 residues pruned to eliminate duplicates Z: 27 28.101 2.211 0.726 0.498 0.923 0.577 CA 1.568 27 residues pruned to eliminate duplicates Z: 19 42.653 2.371 0.854 0.928 1.000 0.778 CA 1.601 19 residues pruned to eliminate duplicates Z: 11 33.034 2.318 1.141 0.920 1.000 0.600 CA 1.482 11 residues pruned to eliminate duplicates Z: 19 31.041 1.980 0.892 0.917 1.000 0.722 CB 1.378 Z: 19 39.347 2.283 1.192 0.862 0.944 0.778 CA 1.441 19 residues pruned to eliminate duplicates Z: 11 32.958 2.494 0.751 0.914 1.000 0.800 CA 1.689 11 residues pruned to eliminate duplicates Z: 97 63.975 2.222 0.780 0.575 0.969 0.552 CB 1.585 97 residues pruned to eliminate duplicates Z: 13 25.029 2.260 0.624 0.919 1.000 0.833 CA 1.388 13 residues pruned to eliminate duplicates Z: 11 25.212 2.437 0.554 0.903 0.900 0.900 CA 1.667 11 residues pruned to eliminate duplicates Z: 48 36.019 2.092 0.781 0.532 0.915 0.660 CB 1.494 48 residues pruned to eliminate duplicates Z: 12 24.686 2.303 0.640 0.897 0.909 0.909 CA 1.552 12 residues pruned to eliminate duplicates Z: 75 53.559 2.223 0.760 0.543 0.932 0.622 CA 1.637 75 residues pruned to eliminate duplicates Z: 47 39.904 2.159 0.709 0.550 0.913 0.696 CA 1.663 47 residues pruned to eliminate duplicates Z: 22 32.258 2.071 0.819 0.709 1.000 0.810 CA 1.546 22 residues pruned to eliminate duplicates Z: 18 36.916 2.364 0.634 0.938 1.000 0.882 CA 1.612 18 residues pruned to eliminate duplicates Z: 19 44.179 2.244 1.222 0.937 0.944 0.611 CB 1.539 19 residues pruned to eliminate duplicates Z: 18 24.442 2.089 0.438 0.910 1.000 0.941 CA 1.400 18 residues pruned to eliminate duplicates Z: 19 42.205 2.265 1.068 0.918 1.000 0.444 CA 1.498 19 residues pruned to eliminate duplicates Z: 11 27.341 2.370 0.776 0.901 1.000 0.800 CA 1.466 11 residues pruned to eliminate duplicates Z: 36 31.214 2.091 0.743 0.519 0.914 0.571 CB 1.555 36 residues pruned to eliminate duplicates Z: 76 53.084 2.185 0.793 0.540 0.960 0.627 CB 1.567 76 residues pruned to eliminate duplicates Z: 74 59.626 2.249 0.889 0.577 0.959 0.616 CB 1.591 74 residues pruned to eliminate duplicates Z: 38 34.709 2.090 0.768 0.549 0.919 0.622 CB 1.601 37 residues pruned to eliminate duplicates Z: 19 46.642 2.291 1.093 0.945 1.000 0.778 CB 1.587 19 residues pruned to eliminate duplicates Z: 12 16.437 1.812 0.398 0.896 1.000 0.909 CA 1.401 12 residues pruned to eliminate duplicates Z: 19 28.912 2.041 0.655 0.936 1.000 0.722 CB 1.404 19 residues pruned to eliminate duplicates Z: 19 13.077 2.083 0.652 0.233 0.778 0.444 CA 1.571 19 residues pruned to eliminate duplicates Z: 27 30.101 2.257 0.776 0.541 0.923 0.654 CB 1.532 27 residues pruned to eliminate duplicates Z: 38 37.620 2.076 0.810 0.592 0.946 0.730 CB 1.593 38 residues pruned to eliminate duplicates Z: 19 42.009 2.301 1.070 0.895 0.944 0.722 CB 1.577 19 residues pruned to eliminate duplicates Z: 40 29.205 1.975 0.447 0.670 1.000 0.744 CB 1.399 20 residues pruned to eliminate duplicates Z: 18 31.892 2.065 0.933 0.933 1.000 0.765 CA 1.353 19 residues pruned to eliminate duplicates Z: 19 39.735 2.281 0.962 0.945 0.944 0.556 CB 1.533 19 residues pruned to eliminate duplicates Z: 19 35.021 2.275 0.833 0.932 0.944 0.833 CA 1.463 19 residues pruned to eliminate duplicates Z: 27 23.837 2.005 0.445 0.620 0.962 0.731 CA 1.499 27 residues pruned to eliminate duplicates Z: 19 43.191 2.246 1.211 0.945 1.000 0.444 CA 1.419 19 residues pruned to eliminate duplicates Z: 25 28.598 2.005 0.730 0.616 1.000 0.708 CA 1.508 25 residues pruned to eliminate duplicates Z: 52 36.784 2.161 0.650 0.477 0.922 0.549 CA 1.604 52 residues pruned to eliminate duplicates Z: 41 44.977 2.286 0.933 0.593 0.950 0.825 CB 1.550 41 residues pruned to eliminate duplicates Z: 12 18.152 1.916 0.429 0.909 1.000 0.818 CA 1.418 12 residues pruned to eliminate duplicates Z: 19 33.121 1.984 1.015 0.920 1.000 0.944 CA 1.376 18 residues pruned to eliminate duplicates Z: 11 30.140 2.235 1.141 0.912 0.900 0.600 CA 1.567 11 residues pruned to eliminate duplicates Z: 18 45.542 2.412 1.176 0.942 0.882 0.471 CB 1.654 18 residues pruned to eliminate duplicates Z: 39 31.776 2.018 0.457 0.709 1.000 0.737 CB 1.449 39 residues pruned to eliminate duplicates Z: 39 30.817 1.993 0.542 0.679 0.974 0.737 CB 1.417 39 residues pruned to eliminate duplicates Z: 24 22.214 1.978 0.573 0.565 0.957 0.739 CB 1.461 24 residues pruned to eliminate duplicates Z: 11 41.686 2.311 1.521 0.935 1.000 0.600 CB 1.577 11 residues pruned to eliminate duplicates Z: 19 26.980 2.014 0.880 0.902 0.889 0.667 CA 1.347 19 residues pruned to eliminate duplicates Z: 19 35.685 2.247 0.890 0.921 1.000 0.722 CA 1.394 19 residues pruned to eliminate duplicates Z: 38 32.932 2.032 0.579 0.708 0.973 0.811 CB 1.435 39 residues pruned to eliminate duplicates Z: 74 55.090 2.212 0.863 0.547 0.945 0.699 CB 1.581 74 residues pruned to eliminate duplicates Z: 74 53.394 2.202 0.796 0.536 0.945 0.575 CA 1.614 74 residues pruned to eliminate duplicates Z: 33 30.089 2.008 0.498 0.742 1.000 0.844 CB 1.424 33 residues pruned to eliminate duplicates Z: 12 33.224 2.265 1.097 0.899 1.000 0.636 CA 1.507 12 residues pruned to eliminate duplicates Z: 19 42.186 2.286 1.177 0.889 0.944 0.556 CA 1.523 19 residues pruned to eliminate duplicates Z: 10 21.710 2.224 0.898 0.833 0.889 0.556 CA 1.447 10 residues pruned to eliminate duplicates Z: 108 72.317 2.232 0.878 0.616 0.963 0.701 CB 1.553 108 residues pruned to eliminate duplicates Z: 19 37.197 2.247 0.931 0.887 0.944 0.722 CB 1.542 19 residues pruned to eliminate duplicates Z: 19 45.142 2.265 1.238 0.917 1.000 0.556 CA 1.482 19 residues pruned to eliminate duplicates Z: 106 70.050 2.203 0.919 0.615 0.943 0.543 CB 1.538 108 residues pruned to eliminate duplicates Z: 21 22.379 1.907 0.570 0.880 1.000 0.500 CB 1.212 21 residues pruned to eliminate duplicates Z: 39 29.352 2.002 0.463 0.686 0.974 0.737 CB 1.408 39 residues pruned to eliminate duplicates Z: 36 37.821 2.114 0.874 0.585 0.971 0.657 CA 1.531 36 residues pruned to eliminate duplicates Z: 11 31.669 2.302 1.172 0.886 0.900 0.700 CA 1.605 11 residues pruned to eliminate duplicates Z: 19 31.939 2.030 1.013 0.923 0.944 0.667 CA 1.370 20 residues pruned to eliminate duplicates Z: 17 23.610 2.040 0.645 0.903 1.000 0.812 CA 1.254 17 residues pruned to eliminate duplicates Z: 108 68.742 2.209 0.880 0.607 0.944 0.589 CB 1.531 106 residues pruned to eliminate duplicates Z: 21 20.276 2.025 0.657 0.496 0.950 0.650 CB 1.427 3 residues pruned to eliminate duplicates Z: 76 54.079 2.173 0.860 0.534 0.933 0.613 CA 1.600 76 residues pruned to eliminate duplicates Z: 49 42.806 2.191 0.957 0.614 0.917 0.583 CB 1.412 49 residues pruned to eliminate duplicates Z: 12 13.872 1.865 0.323 0.905 0.909 0.545 CA 1.327 12 residues pruned to eliminate duplicates Z: 12 16.212 1.889 0.400 0.894 1.000 0.818 CA 1.326 12 residues pruned to eliminate duplicates Z: 15 12.807 1.676 0.372 0.867 1.000 0.714 CA 1.088 15 residues pruned to eliminate duplicates Z: 43 34.504 2.256 0.561 0.484 0.952 0.595 CB 1.614 43 residues pruned to eliminate duplicates Z: 13 14.437 1.829 0.356 0.906 0.917 0.833 CA 1.304 13 residues pruned to eliminate duplicates Z: 7 5.496 1.775 0.234 0.517 0.833 0.500 CB 1.208 Z: 20 23.525 2.155 0.721 0.526 0.947 0.579 CB 1.497 21 residues pruned to eliminate duplicates Z: 12 9.753 1.919 0.052 0.936 1.000 1.000 CB 1.015 12 residues pruned to eliminate duplicates Z: 9 17.543 2.272 0.425 0.888 0.875 0.625 CA 1.578 9 residues pruned to eliminate duplicates Z: 35 30.562 2.196 0.690 0.520 0.912 0.559 CB 1.519 35 residues pruned to eliminate duplicates Z: 12 32.585 2.309 1.072 0.920 1.000 0.818 CA 1.446 12 residues pruned to eliminate duplicates Z: 30 29.168 2.251 0.647 0.506 0.897 0.517 CA 1.620 30 residues pruned to eliminate duplicates Z: 19 41.837 2.255 1.104 0.899 1.000 0.722 CB 1.486 19 residues pruned to eliminate duplicates Z: 19 43.802 2.250 1.135 0.923 1.000 0.667 CA 1.510 19 residues pruned to eliminate duplicates Z: 20 31.889 2.184 0.783 0.847 0.895 0.789 CA 1.559 20 residues pruned to eliminate duplicates Z: 10 22.410 2.037 1.080 0.867 1.000 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 19 43.621 2.226 1.264 0.952 1.000 0.500 CA 1.405 19 residues pruned to eliminate duplicates Z: 13 16.916 1.845 0.467 0.885 1.000 0.750 CA 1.302 14 residues pruned to eliminate duplicates Z: 39 30.369 1.984 0.508 0.703 0.974 0.842 CB 1.406 39 residues pruned to eliminate duplicates Z: 16 28.415 2.075 0.856 0.930 1.000 0.533 CB 1.333 16 residues pruned to eliminate duplicates Z: 25 23.758 1.885 0.672 0.651 1.000 0.833 CB 1.336 25 residues pruned to eliminate duplicates Z: 18 28.188 2.034 0.712 0.941 1.000 0.824 CA 1.363 18 residues pruned to eliminate duplicates Z: 13 14.889 1.759 0.615 0.860 0.917 0.667 CA 1.214 13 residues pruned to eliminate duplicates Z: 20 24.788 2.146 0.524 0.908 1.000 0.895 CA 1.235 20 residues pruned to eliminate duplicates Z: 39 29.921 2.000 0.533 0.658 0.974 0.789 CB 1.403 39 residues pruned to eliminate duplicates Z: 18 21.605 2.071 0.249 0.926 1.000 0.941 CA 1.420 18 residues pruned to eliminate duplicates Z: 7 16.206 1.851 0.815 0.819 1.000 0.833 CA 1.493 7 residues pruned to eliminate duplicates Z: 76 60.993 2.268 0.918 0.622 0.933 0.573 CB 1.546 76 residues pruned to eliminate duplicates Z: 12 15.911 2.050 0.712 0.813 0.818 0.727 CB 1.272 12 residues pruned to eliminate duplicates Z: 19 48.179 2.261 1.382 0.904 1.000 0.722 CA 1.502 19 residues pruned to eliminate duplicates Z: 36 34.828 2.070 0.762 0.698 0.943 0.657 CB 1.428 35 residues pruned to eliminate duplicates Z: 29 29.980 2.114 0.826 0.667 0.857 0.536 CB 1.467 29 residues pruned to eliminate duplicates Z: 51 36.316 2.076 0.670 0.530 0.880 0.640 CA 1.634 51 residues pruned to eliminate duplicates Z: 37 33.169 2.021 0.669 0.692 0.972 0.750 CA 1.414 37 residues pruned to eliminate duplicates Z: 24 27.260 2.026 0.625 0.670 0.957 0.783 CB 1.542 24 residues pruned to eliminate duplicates Z: 75 59.637 2.265 0.933 0.618 0.932 0.541 CB 1.519 75 residues pruned to eliminate duplicates Z: 7 4.745 1.751 0.267 0.831 0.833 0.667 CB 0.787 7 residues pruned to eliminate duplicates Z: 10 19.809 2.045 0.793 0.881 1.000 0.889 CB 1.305 10 residues pruned to eliminate duplicates Z: 46 43.559 2.144 0.815 0.629 0.933 0.689 CB 1.584 130 residues pruned to eliminate duplicates Z: 42 27.541 1.984 0.458 0.632 0.927 0.659 CB 1.417 42 residues pruned to eliminate duplicates Z: 18 25.720 2.055 0.587 0.931 1.000 0.882 CA 1.336 18 residues pruned to eliminate duplicates Z: 7 10.957 1.876 0.663 0.669 1.000 1.000 CB 1.226 Z: 39 30.764 1.982 0.527 0.694 1.000 0.816 CB 1.381 38 residues pruned to eliminate duplicates Z: 27 18.301 2.017 0.668 0.421 0.731 0.615 CB 1.586 27 residues pruned to eliminate duplicates Z: 19 15.131 1.975 0.089 0.905 0.944 0.667 CB 1.249 19 residues pruned to eliminate duplicates Z: 34 49.719 2.293 0.961 0.808 0.939 0.788 CB 1.566 Z: 34 43.956 2.278 0.931 0.754 0.939 0.848 CA 1.476 34 residues pruned to eliminate duplicates Z: 11 18.514 1.985 0.432 0.885 1.000 0.800 CA 1.487 11 residues pruned to eliminate duplicates Z: 6 9.504 1.588 0.691 0.872 1.000 0.600 CA 1.154 6 residues pruned to eliminate duplicates Z: 18 24.166 2.050 0.462 0.936 1.000 0.765 CB 1.363 20 residues pruned to eliminate duplicates Z: 17 13.899 1.997 0.401 0.450 0.938 0.812 CB 1.395 Z: 23 22.416 1.969 0.503 0.815 0.955 0.818 CB 1.286 22 residues pruned to eliminate duplicates Z: 36 33.121 2.082 0.596 0.750 0.943 0.771 CB 1.430 36 residues pruned to eliminate duplicates Z: 17 18.040 2.032 0.190 0.901 1.000 0.750 CB 1.330 17 residues pruned to eliminate duplicates Z: 19 26.390 2.288 0.351 0.931 1.000 1.000 CA 1.406 19 residues pruned to eliminate duplicates Z: 8 9.213 1.586 0.790 0.846 0.857 0.571 N 1.063 8 residues pruned to eliminate duplicates Z: 12 16.502 1.942 0.299 0.888 1.000 0.545 CA 1.420 12 residues pruned to eliminate duplicates Z: 6 10.564 1.795 0.490 0.874 1.000 1.000 CB 1.286 6 residues pruned to eliminate duplicates Z: 120 64.295 2.077 0.808 0.624 0.941 0.672 CB 1.484 168 residues pruned to eliminate duplicates Z: 36 34.128 2.129 0.763 0.583 0.914 0.571 CA 1.552 36 residues pruned to eliminate duplicates Z: 9 10.364 1.607 0.941 0.712 0.875 0.500 CB 1.108 7 residues pruned to eliminate duplicates Z: 29 30.546 2.186 0.765 0.537 0.893 0.536 CB 1.615 Z: 38 27.903 2.030 0.421 0.683 0.973 0.757 CB 1.382 38 residues pruned to eliminate duplicates Z: 13 16.965 1.797 0.478 0.908 1.000 0.583 CA 1.310 13 residues pruned to eliminate duplicates Z: 7 10.325 1.694 0.337 0.844 1.000 1.000 CA 1.385 7 residues pruned to eliminate duplicates Z: 37 32.351 2.042 0.742 0.672 0.917 0.639 CB 1.411 37 residues pruned to eliminate duplicates Z: 20 45.093 2.208 1.226 0.940 0.947 0.632 CB 1.543 Z: 107 64.923 2.223 0.790 0.601 0.925 0.660 CB 1.557 107 residues pruned to eliminate duplicates Z: 8 3.589 1.559 0.219 0.378 0.714 0.429 N 1.138 Z: 41 27.022 1.911 0.547 0.666 0.950 0.650 CB 1.306 41 residues pruned to eliminate duplicates Z: 33 26.303 2.213 0.624 0.450 0.844 0.594 CA 1.616 20 residues pruned to eliminate duplicates Z: 10 22.922 2.043 1.276 0.907 1.000 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 12 17.441 1.947 0.487 0.903 0.909 0.818 CA 1.424 12 residues pruned to eliminate duplicates Z: 21 20.744 1.935 0.348 0.874 1.000 0.750 CB 1.294 21 residues pruned to eliminate duplicates Z: 10 27.004 2.494 0.723 0.866 1.000 0.667 CA 1.534 10 residues pruned to eliminate duplicates Z: 6 11.617 1.770 0.796 0.767 1.000 0.600 CB 1.289 6 residues pruned to eliminate duplicates Z: 10 23.116 2.029 1.166 0.915 1.000 0.778 CB 1.239 10 residues pruned to eliminate duplicates Z: 74 55.789 2.227 0.853 0.616 0.945 0.699 CB 1.500 74 residues pruned to eliminate duplicates Z: 10 19.261 2.020 1.269 0.899 0.889 0.889 CB 1.126 10 residues pruned to eliminate duplicates Z: 17 17.463 2.066 0.635 0.449 0.875 0.500 CA 1.555 17 residues pruned to eliminate duplicates Z: 7 5.677 1.747 -0.033 0.536 1.000 0.667 C 1.325 7 residues pruned to eliminate duplicates Z: 12 12.779 1.791 0.365 0.885 1.000 0.909 CA 1.138 Z: 23 23.533 2.083 0.509 0.550 1.000 0.727 CB 1.520 23 residues pruned to eliminate duplicates Z: 35 35.765 2.272 0.764 0.525 0.912 0.471 CB 1.638 35 residues pruned to eliminate duplicates Z: 10 23.317 2.056 1.161 0.881 1.000 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 19 9.681 1.909 0.580 0.258 0.722 0.389 CA 1.382 19 residues pruned to eliminate duplicates Z: 10 20.354 2.061 0.856 0.844 1.000 0.778 CB 1.320 10 residues pruned to eliminate duplicates Z: 21 34.678 2.038 1.018 0.893 1.000 0.750 CA 1.354 21 residues pruned to eliminate duplicates Z: 57 49.965 2.157 1.058 0.600 0.929 0.500 CB 1.472 44 residues pruned to eliminate duplicates Z: 43 34.295 2.194 0.691 0.501 0.905 0.690 CB 1.575 43 residues pruned to eliminate duplicates Z: 9 3.564 1.813 -0.210 0.649 0.750 0.750 CB 1.021 Z: 36 26.814 1.909 0.681 0.671 0.943 0.657 CB 1.280 36 residues pruned to eliminate duplicates Z: 54 45.860 2.232 0.913 0.615 0.906 0.604 CB 1.462 54 residues pruned to eliminate duplicates Z: 17 21.383 2.140 0.914 0.395 0.938 0.500 CA 1.555 17 residues pruned to eliminate duplicates Z: 9 10.833 1.900 0.733 0.333 0.875 0.375 CA 1.597 9 residues pruned to eliminate duplicates Z: 108 62.325 2.172 0.878 0.552 0.916 0.551 CB 1.533 108 residues pruned to eliminate duplicates Z: 43 35.770 2.172 0.708 0.513 0.929 0.714 CA 1.582 43 residues pruned to eliminate duplicates Z: 8 9.214 1.841 0.278 0.754 0.857 0.714 CB 1.377 Z: 19 26.436 2.137 0.599 0.898 0.944 0.667 CA 1.381 19 residues pruned to eliminate duplicates Z: 16 27.487 2.098 0.795 0.939 1.000 0.933 CA 1.309 16 residues pruned to eliminate duplicates Z: 19 18.188 2.038 0.144 0.919 1.000 1.000 CB 1.295 19 residues pruned to eliminate duplicates Z: 19 22.372 2.018 0.494 0.881 1.000 0.556 CB 1.267 19 residues pruned to eliminate duplicates Z: 24 24.743 1.916 0.542 0.683 1.000 0.913 CB 1.477 36 residues pruned to eliminate duplicates Z: 75 54.605 2.241 0.729 0.623 0.932 0.595 CB 1.564 75 residues pruned to eliminate duplicates Z: 60 50.214 2.239 0.818 0.554 0.898 0.695 CB 1.696 60 residues pruned to eliminate duplicates Z: 18 31.421 2.250 0.962 0.889 0.941 0.882 CA 1.320 18 residues pruned to eliminate duplicates Z: 18 21.243 2.015 0.750 0.523 0.941 0.706 CA 1.517 93 residues pruned to eliminate duplicates Z: 19 30.663 2.001 0.960 0.935 1.000 0.556 CA 1.284 19 residues pruned to eliminate duplicates Z: 9 14.380 1.901 0.809 0.673 1.000 0.875 CB 1.260 Z: 9 3.349 1.634 0.079 0.334 0.750 0.250 CB 1.073 9 residues pruned to eliminate duplicates 6 1.025 1.866 -0.045 0.266 0.800 0.600 CB 0.420 ? Z: 9 3.073 1.449 0.548 0.407 0.625 0.500 CB 0.854 Z: 18 10.725 1.968 0.510 0.320 0.824 0.529 CB 1.297 Z: 7 5.063 1.805 -0.267 0.666 0.833 0.667 O 1.607 Z: 19 18.297 1.966 0.568 0.887 0.944 0.778 CA 1.067 19 residues pruned to eliminate duplicates Z: 37 37.355 2.091 0.869 0.613 0.944 0.611 CB 1.516 37 residues pruned to eliminate duplicates Z: 31 39.457 2.170 0.716 0.683 0.967 0.800 CA 1.692 31 residues pruned to eliminate duplicates Z: 27 28.610 2.064 0.529 0.654 0.962 0.731 CA 1.602 27 residues pruned to eliminate duplicates Z: 10 7.544 1.601 0.673 0.460 0.889 0.556 N 1.101 7 residues pruned to eliminate duplicates Z: 6 2.539 1.827 -0.260 0.603 1.000 0.600 CB 0.761 Z: 11 23.920 2.294 0.727 0.891 1.000 0.800 CA 1.373 Z: 11 29.016 2.194 1.204 0.910 1.000 0.500 CA 1.345 11 residues pruned to eliminate duplicates Z: 11 20.878 1.937 0.625 0.895 1.000 0.900 CA 1.503 Z: 6 4.599 1.484 0.854 0.514 1.000 0.600 CA 0.737 6 residues pruned to eliminate duplicates Z: 12 24.306 2.352 0.693 0.912 1.000 0.727 CA 1.303 12 residues pruned to eliminate duplicates Z: 10 24.861 2.407 1.108 0.847 0.778 0.667 CB 1.559 10 residues pruned to eliminate duplicates Z: 13 7.095 1.651 0.461 0.409 0.833 0.583 CB 1.122 21 residues pruned to eliminate duplicates Z: 11 24.175 2.254 0.742 0.907 1.000 1.000 CA 1.384 11 residues pruned to eliminate duplicates Z: 14 6.550 1.539 0.434 0.447 0.769 0.538 CB 1.129 Z: 10 7.565 1.789 0.638 0.302 0.778 0.333 CA 1.380 10 residues pruned to eliminate duplicates Z: 18 19.325 2.021 0.235 0.920 1.000 1.000 CA 1.322 18 residues pruned to eliminate duplicates Z: 11 6.403 1.644 0.712 0.476 0.900 0.600 N 0.819 Z: 7 8.303 1.725 0.411 0.821 0.833 0.333 CA 1.265 7 residues pruned to eliminate duplicates Z: 14 21.641 2.276 0.904 0.445 0.846 0.692 CA 1.733 14 residues pruned to eliminate duplicates Z: 13 15.013 1.815 0.300 0.918 1.000 0.750 CA 1.296 12 residues pruned to eliminate duplicates Z: 7 2.735 1.224 0.672 0.547 0.833 0.500 C 0.625 Z: 6 2.618 1.537 0.676 0.573 0.600 0.400 CB 0.706 Z: 17 17.565 2.146 0.488 0.402 1.000 0.812 CB 1.525 Z: 18 16.283 1.991 0.108 0.925 1.000 0.941 CB 1.256 18 residues pruned to eliminate duplicates Z: 69 49.904 2.232 0.684 0.563 0.912 0.691 CA 1.662 81 residues pruned to eliminate duplicates Z: 33 35.603 2.245 0.711 0.524 0.969 0.656 CB 1.651 25 residues pruned to eliminate duplicates Z: 30 26.503 2.133 0.590 0.528 0.897 0.552 CB 1.574 30 residues pruned to eliminate duplicates Z: 7 3.598 1.394 0.417 0.556 0.833 0.500 CB 0.846 Z: 7 3.482 1.407 0.572 0.509 0.833 0.500 CB 0.764 8 residues pruned to eliminate duplicates Z: 27 22.659 1.958 0.474 0.663 0.962 0.846 CB 1.376 27 residues pruned to eliminate duplicates Z: 11 22.103 2.101 1.067 0.881 0.800 0.500 CB 1.457 11 residues pruned to eliminate duplicates Z: 15 21.275 2.123 0.784 0.527 0.929 0.571 CB 1.575 15 residues pruned to eliminate duplicates Z: 7 8.042 1.950 -0.025 0.695 1.000 1.000 CB 1.446 Z: 19 23.126 2.118 0.283 0.915 1.000 0.944 CA 1.417 Z: 77 51.865 2.184 0.742 0.533 0.947 0.605 CB 1.598 120 residues pruned to eliminate duplicates Z: 12 17.659 1.921 0.382 0.854 1.000 0.818 CA 1.481 Z: 19 20.390 2.049 0.339 0.896 1.000 0.778 CA 1.255 19 residues pruned to eliminate duplicates Z: 48 27.042 2.039 0.650 0.468 0.936 0.511 CB 1.293 19 residues pruned to eliminate duplicates Z: 12 8.557 1.879 -0.079 0.911 1.000 0.909 CB 1.057 12 residues pruned to eliminate duplicates Z: 29 30.150 2.022 0.758 0.763 1.000 0.893 CA 1.269 29 residues pruned to eliminate duplicates Z: 38 31.377 2.018 0.557 0.690 0.973 0.838 CB 1.419 38 residues pruned to eliminate duplicates Z: 7 3.273 1.689 -0.112 0.586 0.833 0.833 CB 0.984 Z: 18 25.404 2.069 0.678 0.918 1.000 0.765 CA 1.252 18 residues pruned to eliminate duplicates Z: 38 38.254 2.139 0.860 0.579 0.919 0.595 CB 1.594 38 residues pruned to eliminate duplicates Z: 69 54.168 2.225 0.842 0.578 0.926 0.706 CA 1.606 117 residues pruned to eliminate duplicates Z: 92 62.965 2.239 0.741 0.600 0.945 0.659 CA 1.629 92 residues pruned to eliminate duplicates Z: 8 6.603 1.788 0.548 0.296 0.714 0.571 CB 1.586 6 residues pruned to eliminate duplicates Z: 7 8.783 1.942 0.431 0.730 0.667 0.667 CB 1.573 Z: 47 30.563 2.154 0.651 0.454 0.891 0.500 CB 1.490 47 residues pruned to eliminate duplicates Z: 73 46.728 2.161 0.671 0.518 0.944 0.653 CB 1.586 73 residues pruned to eliminate duplicates Z: 26 25.893 2.185 0.665 0.587 0.840 0.640 CB 1.559 26 residues pruned to eliminate duplicates Z: 18 25.104 2.090 0.735 0.936 0.941 0.941 CA 1.242 18 residues pruned to eliminate duplicates Z: 41 31.551 2.080 0.725 0.578 0.850 0.625 CA 1.517 41 residues pruned to eliminate duplicates Z: 61 56.004 2.243 1.031 0.669 0.933 0.600 CB 1.455 62 residues pruned to eliminate duplicates Z: 13 15.887 1.892 0.979 0.702 0.833 0.500 CB 1.223 13 residues pruned to eliminate duplicates Z: 17 13.461 1.917 0.564 0.517 0.875 0.625 CB 1.262 18 residues pruned to eliminate duplicates Z: 10 20.074 2.020 0.795 0.897 1.000 0.889 CB 1.321 10 residues pruned to eliminate duplicates Z: 9 18.811 1.956 0.991 0.901 1.000 0.250 CB 1.219 9 residues pruned to eliminate duplicates Z: 6 5.644 1.937 0.594 0.730 0.600 0.600 CB 1.108 Z: 54 40.465 2.152 0.792 0.548 0.887 0.604 CB 1.551 54 residues pruned to eliminate duplicates Z: 12 12.949 1.789 0.320 0.900 0.909 0.727 CA 1.299 12 residues pruned to eliminate duplicates Z: 33 36.579 1.999 0.902 0.738 1.000 0.594 CA 1.374 33 residues pruned to eliminate duplicates Z: 22 20.230 1.940 0.850 0.423 0.952 0.667 CA 1.398 22 residues pruned to eliminate duplicates Z: 35 34.880 2.182 0.882 0.512 0.912 0.559 CA 1.579 35 residues pruned to eliminate duplicates Z: 66 64.259 2.287 0.957 0.653 0.954 0.738 CB 1.619 44 residues pruned to eliminate duplicates Z: 10 10.251 1.805 0.923 0.530 0.778 0.778 CB 1.229 Z: 6 2.712 1.362 0.087 0.582 0.800 0.800 CB 0.947 Z: 19 36.974 2.228 0.903 0.936 0.944 0.722 CB 1.516 19 residues pruned to eliminate duplicates 6 1.033 1.545 0.043 0.169 0.600 0.400 CB 0.715 ? Z: 57 40.276 2.155 0.721 0.533 0.893 0.679 CA 1.573 57 residues pruned to eliminate duplicates Z: 11 15.681 1.951 0.385 0.917 0.900 0.700 CA 1.439 11 residues pruned to eliminate duplicates Z: 6 3.077 1.680 0.056 0.420 0.800 0.600 CB 1.053 Z: 11 17.857 1.890 0.621 0.827 1.000 0.700 CA 1.389 12 residues pruned to eliminate duplicates Z: 7 11.899 1.975 0.467 0.773 1.000 0.667 CA 1.317 7 residues pruned to eliminate duplicates Z: 6 12.006 2.047 0.668 0.727 1.000 1.000 CA 1.281 6 residues pruned to eliminate duplicates Z: 17 10.601 1.993 0.745 0.274 0.688 0.438 CB 1.431 17 residues pruned to eliminate duplicates Z: 27 39.174 2.299 0.879 0.719 0.962 0.769 CB 1.517 27 residues pruned to eliminate duplicates Z: 6 3.073 1.699 -0.255 0.450 0.800 0.600 CB 1.429 Z: 108 69.022 2.209 0.857 0.599 0.935 0.748 CA 1.584 108 residues pruned to eliminate duplicates Z: 61 52.487 2.210 0.822 0.585 0.950 0.650 CA 1.633 67 residues pruned to eliminate duplicates Z: 19 18.574 1.981 0.266 0.884 1.000 0.889 CB 1.261 19 residues pruned to eliminate duplicates Z: 6 3.927 1.683 -0.028 0.621 0.800 0.600 CA 1.198 Z: 76 56.408 2.258 0.730 0.600 0.947 0.720 CB 1.602 66 residues pruned to eliminate duplicates Z: 19 30.670 2.143 0.920 0.873 0.944 0.556 CB 1.356 19 residues pruned to eliminate duplicates Z: 6 5.566 1.416 0.379 0.800 1.000 0.800 CA 0.980 Z: 25 20.605 2.006 0.675 0.543 0.833 0.458 CA 1.440 25 residues pruned to eliminate duplicates Z: 13 15.113 2.114 0.711 0.449 0.917 0.667 CB 1.386 13 residues pruned to eliminate duplicates Z: 34 38.485 2.088 0.930 0.749 0.970 0.727 CB 1.373 34 residues pruned to eliminate duplicates Z: 48 40.791 2.202 0.770 0.502 0.936 0.617 CA 1.627 124 residues pruned to eliminate duplicates Z: 12 18.059 1.820 0.651 0.883 1.000 0.545 CA 1.310 12 residues pruned to eliminate duplicates Z: 17 25.613 2.056 0.679 0.937 1.000 0.938 CA 1.291 17 residues pruned to eliminate duplicates Z: 15 16.014 1.646 0.538 0.824 1.000 0.643 CA 1.277 15 residues pruned to eliminate duplicates Z: 23 18.546 1.850 0.987 0.516 0.909 0.545 CB 1.164 23 residues pruned to eliminate duplicates Z: 40 29.324 2.123 0.838 0.534 0.821 0.590 CB 1.417 40 residues pruned to eliminate duplicates Z: 6 7.347 1.671 0.756 0.478 1.000 0.600 CB 1.146 Z: 12 22.592 2.203 0.482 0.886 1.000 0.727 CA 1.505 Z: 17 17.796 2.020 0.400 0.944 1.000 1.000 CA 1.090 17 residues pruned to eliminate duplicates Z: 18 29.639 2.279 0.623 0.907 0.941 0.941 CA 1.468 11 residues pruned to eliminate duplicates Z: 13 30.377 2.252 1.330 0.696 0.917 0.750 CB 1.524 Using tripeptides from previous cycle as seeds Z: 6 3.055 1.324 0.697 0.344 0.800 0.800 CA 0.900 6 residues pruned to eliminate duplicates Z: 6 4.390 1.899 0.356 0.460 0.600 0.600 CB 1.324 6 residues pruned to eliminate duplicates Z: 6 6.990 1.879 0.875 0.485 0.600 0.600 CB 1.502 6 residues pruned to eliminate duplicates Z: 6 3.335 1.286 0.241 0.583 0.800 0.400 O 1.079 6 residues pruned to eliminate duplicates Z: 36 33.999 2.078 0.745 0.704 0.914 0.686 CA 1.440 36 residues pruned to eliminate duplicates Z: 36 33.325 2.107 0.626 0.735 0.914 0.657 CA 1.456 36 residues pruned to eliminate duplicates Z: 35 37.500 2.113 0.733 0.718 0.971 0.676 CB 1.486 35 residues pruned to eliminate duplicates Z: 36 38.815 2.062 0.798 0.738 1.000 0.600 CB 1.430 36 residues pruned to eliminate duplicates Z: 32 34.597 2.063 0.809 0.729 0.935 0.548 CA 1.448 32 residues pruned to eliminate duplicates Z: 36 33.824 2.088 0.729 0.740 0.886 0.571 CB 1.442 36 residues pruned to eliminate duplicates Z: 35 35.212 2.012 0.744 0.693 0.941 0.588 CB 1.532 35 residues pruned to eliminate duplicates Z: 36 34.982 2.086 0.677 0.732 0.943 0.571 CA 1.455 36 residues pruned to eliminate duplicates Z: 25 30.319 2.000 0.840 0.789 0.958 0.667 CA 1.361 25 residues pruned to eliminate duplicates Z: 40 37.112 2.006 0.789 0.667 0.974 0.564 CA 1.456 40 residues pruned to eliminate duplicates Z: 33 33.177 1.964 0.803 0.732 0.969 0.750 CA 1.388 33 residues pruned to eliminate duplicates Z: 36 32.885 1.980 0.804 0.636 0.943 0.571 CB 1.452 36 residues pruned to eliminate duplicates Z: 37 34.645 2.049 0.740 0.712 0.917 0.750 CA 1.458 37 residues pruned to eliminate duplicates Z: 37 36.303 2.042 0.702 0.702 1.000 0.611 CA 1.448 37 residues pruned to eliminate duplicates Z: 41 35.062 1.945 0.919 0.675 0.975 0.625 CA 1.297 41 residues pruned to eliminate duplicates Z: 31 35.406 2.095 0.832 0.739 0.933 0.533 CA 1.456 31 residues pruned to eliminate duplicates Z: 39 35.105 1.994 0.810 0.684 0.974 0.605 CA 1.368 39 residues pruned to eliminate duplicates Z: 21 19.938 2.084 0.593 0.523 0.950 0.650 CB 1.382 21 residues pruned to eliminate duplicates Z: 38 35.878 2.036 0.769 0.714 0.946 0.622 CA 1.425 38 residues pruned to eliminate duplicates Z: 36 37.803 2.111 0.766 0.722 0.943 0.657 CA 1.487 36 residues pruned to eliminate duplicates Z: 35 38.933 2.105 0.799 0.744 0.971 0.794 CA 1.460 35 residues pruned to eliminate duplicates Z: 32 37.821 2.094 0.856 0.753 0.968 0.613 CB 1.441 32 residues pruned to eliminate duplicates Z: 37 35.692 2.061 0.655 0.735 0.972 0.667 CB 1.452 36 residues pruned to eliminate duplicates Z: 6 3.352 1.434 0.815 0.261 0.800 0.200 CA 0.946 6 residues pruned to eliminate duplicates Z: 37 34.514 2.040 0.771 0.694 0.944 0.472 CA 1.412 37 residues pruned to eliminate duplicates Z: 20 23.935 2.161 0.770 0.530 0.895 0.737 CB 1.559 20 residues pruned to eliminate duplicates Z: 36 38.402 2.100 0.784 0.741 0.971 0.657 CB 1.438 36 residues pruned to eliminate duplicates Z: 21 20.530 2.078 0.780 0.484 0.850 0.600 CB 1.484 21 residues pruned to eliminate duplicates Z: 9 8.513 1.883 0.728 0.487 0.625 0.625 N 1.500 9 residues pruned to eliminate duplicates Z: 36 36.142 2.085 0.786 0.699 0.943 0.714 CA 1.452 36 residues pruned to eliminate duplicates Z: 10 5.385 1.671 0.533 0.281 0.778 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 13 30.170 2.223 1.138 0.759 1.000 0.917 CA 1.455 15 residues pruned to eliminate duplicates Z: 12 28.729 2.261 1.253 0.737 0.909 0.545 CA 1.512 12 residues pruned to eliminate duplicates Z: 10 40.947 2.411 1.444 0.924 1.000 0.889 CA 1.626 10 residues pruned to eliminate duplicates Z: 10 34.254 2.412 1.365 0.917 0.889 0.667 CA 1.589 10 residues pruned to eliminate duplicates Z: 75 60.258 2.292 0.865 0.626 0.932 0.581 CB 1.561 30 residues pruned to eliminate duplicates Z: 11 31.427 2.155 1.266 0.919 1.000 0.700 CA 1.434 11 residues pruned to eliminate duplicates Z: 61 62.002 2.302 0.934 0.663 0.950 0.750 CB 1.626 67 residues pruned to eliminate duplicates Z: 15 32.904 2.176 1.293 0.712 1.000 0.786 CA 1.454 15 residues pruned to eliminate duplicates Z: 35 51.634 2.261 1.171 0.772 0.941 0.647 CB 1.507 35 residues pruned to eliminate duplicates Z: 11 34.630 2.195 1.501 0.893 1.000 0.800 CA 1.432 11 residues pruned to eliminate duplicates Z: 35 47.397 2.296 0.921 0.781 0.941 0.824 CA 1.529 35 residues pruned to eliminate duplicates Z: 11 29.070 2.349 1.394 0.830 0.800 0.500 CA 1.536 11 residues pruned to eliminate duplicates Z: 35 50.117 2.276 1.008 0.785 0.941 0.765 CB 1.555 35 residues pruned to eliminate duplicates Z: 20 43.442 2.373 0.955 0.860 1.000 0.632 CB 1.580 20 residues pruned to eliminate duplicates Z: 92 62.937 2.265 0.863 0.564 0.923 0.637 CA 1.593 92 residues pruned to eliminate duplicates Z: 76 56.988 2.267 0.766 0.613 0.947 0.627 CB 1.560 76 residues pruned to eliminate duplicates Z: 19 47.973 2.372 1.074 0.949 1.000 0.722 CB 1.586 19 residues pruned to eliminate duplicates Z: 96 65.112 2.255 0.808 0.584 0.947 0.600 CB 1.596 96 residues pruned to eliminate duplicates Z: 35 50.806 2.289 1.072 0.786 0.941 0.706 CB 1.517 35 residues pruned to eliminate duplicates Z: 17 49.022 2.448 1.106 0.954 1.000 0.812 CB 1.635 17 residues pruned to eliminate duplicates Z: 108 72.134 2.256 0.846 0.620 0.944 0.645 CB 1.584 108 residues pruned to eliminate duplicates Z: 76 56.576 2.249 0.856 0.605 0.920 0.587 CB 1.540 76 residues pruned to eliminate duplicates Z: 75 63.445 2.284 0.875 0.631 0.946 0.676 CB 1.609 75 residues pruned to eliminate duplicates Z: 19 46.430 2.336 1.218 0.945 0.944 0.556 CB 1.548 19 residues pruned to eliminate duplicates Z: 34 55.540 2.302 1.201 0.774 0.970 0.515 CB 1.546 34 residues pruned to eliminate duplicates Z: 37 52.472 2.247 1.129 0.749 0.944 0.611 CB 1.550 37 residues pruned to eliminate duplicates Z: 19 44.939 2.266 1.174 0.936 1.000 0.667 CB 1.498 19 residues pruned to eliminate duplicates Z: 37 50.213 2.253 1.069 0.716 0.944 0.639 CB 1.564 37 residues pruned to eliminate duplicates Z: 76 60.572 2.254 0.929 0.597 0.947 0.560 CB 1.550 76 residues pruned to eliminate duplicates Z: 107 73.635 2.277 0.888 0.607 0.934 0.642 CB 1.609 107 residues pruned to eliminate duplicates Z: 87 60.228 2.239 0.854 0.598 0.895 0.547 CB 1.591 87 residues pruned to eliminate duplicates Z: 76 60.643 2.262 0.924 0.607 0.933 0.520 CB 1.558 76 residues pruned to eliminate duplicates Z: 108 74.447 2.261 0.853 0.628 0.944 0.617 CB 1.613 108 residues pruned to eliminate duplicates Z: 75 62.795 2.296 0.920 0.622 0.932 0.595 CB 1.583 75 residues pruned to eliminate duplicates Z: 87 58.387 2.208 0.847 0.613 0.953 0.663 CB 1.455 75 residues pruned to eliminate duplicates Z: 7 7.204 1.811 0.277 0.484 1.000 1.000 CB 1.293 7 residues pruned to eliminate duplicates Z: 74 55.033 2.243 0.749 0.553 0.945 0.712 CB 1.649 74 residues pruned to eliminate duplicates Z: 42 36.367 2.238 0.753 0.474 0.927 0.585 CB 1.604 42 residues pruned to eliminate duplicates Z: 107 74.293 2.262 0.876 0.626 0.943 0.651 CB 1.601 107 residues pruned to eliminate duplicates Z: 80 52.290 2.177 0.769 0.515 0.949 0.684 CB 1.585 80 residues pruned to eliminate duplicates Z: 77 58.003 2.285 0.876 0.551 0.934 0.618 CB 1.581 77 residues pruned to eliminate duplicates Z: 66 61.406 2.310 0.937 0.635 0.923 0.538 CB 1.624 66 residues pruned to eliminate duplicates Z: 108 72.740 2.244 0.924 0.618 0.925 0.570 CB 1.575 108 residues pruned to eliminate duplicates Z: 76 56.808 2.253 0.854 0.618 0.907 0.600 CB 1.549 76 residues pruned to eliminate duplicates Z: 77 61.410 2.264 0.915 0.615 0.934 0.658 CB 1.560 77 residues pruned to eliminate duplicates Z: 93 62.422 2.245 0.803 0.566 0.946 0.620 CB 1.595 93 residues pruned to eliminate duplicates Z: 41 39.225 2.279 0.710 0.527 0.925 0.650 CB 1.675 41 residues pruned to eliminate duplicates Z: 75 53.709 2.208 0.763 0.557 0.932 0.635 CB 1.627 75 residues pruned to eliminate duplicates Z: 28 30.708 2.263 0.699 0.534 0.926 0.667 CB 1.606 28 residues pruned to eliminate duplicates Z: 108 68.328 2.242 0.833 0.612 0.925 0.664 CB 1.562 108 residues pruned to eliminate duplicates Z: 107 74.884 2.274 0.899 0.611 0.943 0.651 CB 1.607 107 residues pruned to eliminate duplicates Z: 108 70.715 2.251 0.819 0.603 0.944 0.645 CB 1.603 108 residues pruned to eliminate duplicates Z: 27 32.032 2.219 0.793 0.521 0.923 0.423 CB 1.675 27 residues pruned to eliminate duplicates Z: 32 22.848 2.180 0.584 0.436 0.839 0.323 CB 1.514 32 residues pruned to eliminate duplicates Z: 25 26.376 2.173 0.723 0.546 0.875 0.333 CB 1.570 25 residues pruned to eliminate duplicates Z: 29 25.356 2.167 0.660 0.451 0.893 0.536 CB 1.570 29 residues pruned to eliminate duplicates Z: 75 58.881 2.271 0.919 0.586 0.919 0.568 CB 1.573 75 residues pruned to eliminate duplicates Z: 60 59.555 2.304 0.995 0.650 0.915 0.576 CB 1.602 60 residues pruned to eliminate duplicates Z: 61 60.736 2.296 1.044 0.644 0.917 0.600 CB 1.594 61 residues pruned to eliminate duplicates Z: 7 9.746 2.156 0.432 0.500 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 26 31.272 2.287 0.656 0.556 0.920 0.640 CB 1.700 26 residues pruned to eliminate duplicates Z: 13 13.588 2.180 0.608 0.406 0.833 0.500 CB 1.482 13 residues pruned to eliminate duplicates Z: 67 47.059 2.244 0.772 0.531 0.939 0.652 CA 1.503 67 residues pruned to eliminate duplicates Z: 87 68.045 2.287 0.937 0.652 0.919 0.698 CA 1.565 121 residues pruned to eliminate duplicates Z: 18 26.284 2.145 0.909 0.815 1.000 0.941 CA 1.184 18 residues pruned to eliminate duplicates Z: 17 22.859 2.282 0.703 0.834 0.938 0.875 CA 1.176 17 residues pruned to eliminate duplicates Z: 20 21.228 2.123 0.934 0.721 0.895 0.737 CA 1.086 20 residues pruned to eliminate duplicates Z: 66 48.306 2.207 0.722 0.580 0.938 0.646 CB 1.556 66 residues pruned to eliminate duplicates Z: 20 26.393 2.267 0.587 0.840 0.895 0.895 CA 1.404 20 residues pruned to eliminate duplicates Z: 37 30.961 2.130 0.696 0.701 0.917 0.833 CA 1.298 37 residues pruned to eliminate duplicates Z: 18 25.863 2.326 0.597 0.863 1.000 0.941 CA 1.239 18 residues pruned to eliminate duplicates Z: 95 66.973 2.270 0.747 0.602 0.947 0.691 CA 1.670 95 residues pruned to eliminate duplicates Z: 19 26.845 2.313 0.610 0.885 1.000 0.889 CA 1.226 19 residues pruned to eliminate duplicates Z: 34 31.982 2.117 0.865 0.585 0.879 0.727 CB 1.479 34 residues pruned to eliminate duplicates Z: 46 44.485 2.128 1.014 0.673 0.933 0.622 CB 1.413 46 residues pruned to eliminate duplicates Z: 104 65.480 2.198 0.852 0.620 0.932 0.583 CB 1.519 104 residues pruned to eliminate duplicates Z: 107 72.508 2.235 0.897 0.618 0.953 0.651 CB 1.559 107 residues pruned to eliminate duplicates Z: 25 35.245 2.125 1.133 0.703 0.875 0.500 CB 1.508 25 residues pruned to eliminate duplicates Z: 107 72.735 2.235 0.893 0.620 0.953 0.575 CB 1.566 107 residues pruned to eliminate duplicates Z: 96 65.712 2.247 0.819 0.581 0.926 0.547 CB 1.646 107 residues pruned to eliminate duplicates Z: 96 63.843 2.245 0.836 0.573 0.895 0.611 CB 1.655 96 residues pruned to eliminate duplicates Z: 67 59.305 2.244 0.999 0.640 0.939 0.652 CB 1.520 67 residues pruned to eliminate duplicates Z: 38 37.903 2.121 1.038 0.710 0.892 0.622 CB 1.336 38 residues pruned to eliminate duplicates Z: 96 68.383 2.255 0.891 0.582 0.947 0.632 CB 1.606 96 residues pruned to eliminate duplicates Z: 98 62.810 2.237 0.763 0.588 0.918 0.608 CB 1.621 98 residues pruned to eliminate duplicates Z: 107 71.523 2.234 0.886 0.593 0.943 0.689 CB 1.600 107 residues pruned to eliminate duplicates Z: 99 63.507 2.221 0.845 0.585 0.918 0.582 CB 1.571 99 residues pruned to eliminate duplicates Z: 78 54.748 2.232 0.851 0.508 0.922 0.481 CB 1.625 78 residues pruned to eliminate duplicates Z: 50 43.304 2.242 0.853 0.535 0.857 0.551 CB 1.679 50 residues pruned to eliminate duplicates Z: 35 29.866 2.095 0.894 0.586 0.853 0.353 CB 1.393 35 residues pruned to eliminate duplicates Z: 65 49.129 2.249 0.845 0.540 0.891 0.531 CB 1.597 65 residues pruned to eliminate duplicates Z: 91 65.452 2.269 0.820 0.588 0.944 0.656 CA 1.626 91 residues pruned to eliminate duplicates Z: 75 56.647 2.240 0.836 0.539 0.932 0.608 CA 1.654 75 residues pruned to eliminate duplicates Z: 56 38.393 2.214 0.743 0.461 0.855 0.564 CA 1.633 56 residues pruned to eliminate duplicates Z: 73 53.454 2.241 0.764 0.530 0.917 0.639 CB 1.688 73 residues pruned to eliminate duplicates Z: 108 71.053 2.216 0.907 0.609 0.944 0.654 CB 1.553 108 residues pruned to eliminate duplicates Z: 96 63.155 2.229 0.810 0.572 0.937 0.611 CB 1.600 96 residues pruned to eliminate duplicates Z: 108 68.855 2.216 0.908 0.600 0.916 0.682 CB 1.562 108 residues pruned to eliminate duplicates Z: 107 65.972 2.202 0.819 0.595 0.934 0.594 CB 1.564 107 residues pruned to eliminate duplicates Z: 75 57.493 2.254 0.827 0.542 0.932 0.635 CB 1.671 75 residues pruned to eliminate duplicates Z: 99 64.842 2.220 0.861 0.578 0.918 0.592 CB 1.602 99 residues pruned to eliminate duplicates Z: 107 66.238 2.207 0.871 0.594 0.925 0.594 CB 1.541 107 residues pruned to eliminate duplicates Z: 60 40.147 2.176 0.668 0.546 0.881 0.542 CA 1.562 60 residues pruned to eliminate duplicates Z: 76 49.696 2.206 0.751 0.510 0.920 0.600 CB 1.598 76 residues pruned to eliminate duplicates Z: 98 60.440 2.212 0.834 0.565 0.887 0.505 CB 1.602 98 residues pruned to eliminate duplicates Z: 75 57.851 2.203 0.957 0.609 0.919 0.541 CB 1.530 75 residues pruned to eliminate duplicates Z: 62 42.093 2.226 0.707 0.446 0.918 0.574 CB 1.633 62 residues pruned to eliminate duplicates Z: 68 51.705 2.204 0.931 0.615 0.910 0.552 CB 1.462 68 residues pruned to eliminate duplicates Z: 54 45.612 2.280 0.821 0.482 0.925 0.585 CA 1.662 54 residues pruned to eliminate duplicates Z: 75 57.750 2.254 0.824 0.535 0.959 0.608 CB 1.644 75 residues pruned to eliminate duplicates Z: 34 33.926 2.310 0.753 0.501 0.909 0.727 CB 1.603 34 residues pruned to eliminate duplicates Z: 53 36.778 2.180 0.729 0.474 0.846 0.596 CA 1.642 53 residues pruned to eliminate duplicates Z: 48 38.395 2.176 0.733 0.520 0.894 0.681 CA 1.629 48 residues pruned to eliminate duplicates Z: 18 10.361 2.011 0.478 0.341 0.765 0.353 CB 1.314 18 residues pruned to eliminate duplicates Z: 44 31.275 2.212 0.616 0.452 0.907 0.605 CB 1.546 44 residues pruned to eliminate duplicates Z: 63 49.754 2.240 0.854 0.562 0.919 0.548 CB 1.559 63 residues pruned to eliminate duplicates Z: 107 65.013 2.209 0.768 0.585 0.943 0.660 CB 1.580 107 residues pruned to eliminate duplicates Z: 74 55.610 2.226 0.909 0.597 0.918 0.630 CB 1.521 74 residues pruned to eliminate duplicates Z: 15 12.683 2.074 0.504 0.348 0.857 0.429 CA 1.496 15 residues pruned to eliminate duplicates Z: 102 61.804 2.181 0.866 0.552 0.941 0.624 CB 1.527 102 residues pruned to eliminate duplicates Z: 47 40.719 2.185 0.697 0.554 0.935 0.674 CA 1.644 47 residues pruned to eliminate duplicates Z: 95 63.513 2.266 0.837 0.563 0.915 0.574 CB 1.619 95 residues pruned to eliminate duplicates Z: 75 52.957 2.196 0.761 0.552 0.946 0.676 CA 1.599 75 residues pruned to eliminate duplicates Z: 41 38.968 2.134 0.847 0.546 0.900 0.675 CB 1.661 41 residues pruned to eliminate duplicates Z: 37 37.105 2.166 0.793 0.569 0.917 0.639 CB 1.625 37 residues pruned to eliminate duplicates Z: 37 37.103 2.162 0.837 0.580 0.889 0.667 CA 1.622 37 residues pruned to eliminate duplicates Z: 38 35.109 2.143 0.750 0.544 0.892 0.730 CB 1.652 38 residues pruned to eliminate duplicates Z: 38 40.903 2.166 0.834 0.585 0.946 0.622 CB 1.649 38 residues pruned to eliminate duplicates Z: 75 54.633 2.243 0.812 0.523 0.932 0.622 CB 1.639 75 residues pruned to eliminate duplicates Z: 39 34.412 2.126 0.709 0.538 0.895 0.658 CA 1.654 39 residues pruned to eliminate duplicates Z: 34 41.272 2.179 0.836 0.630 0.939 0.727 CA 1.691 34 residues pruned to eliminate duplicates Z: 38 35.440 2.148 0.660 0.571 0.919 0.595 CA 1.660 38 residues pruned to eliminate duplicates Z: 75 56.482 2.236 0.825 0.542 0.932 0.662 CB 1.657 75 residues pruned to eliminate duplicates Z: 36 41.037 2.199 0.833 0.583 0.943 0.714 CB 1.685 36 residues pruned to eliminate duplicates Z: 36 35.091 2.140 0.711 0.546 0.943 0.686 CB 1.643 36 residues pruned to eliminate duplicates Z: 39 35.018 2.127 0.668 0.557 0.921 0.632 CA 1.645 39 residues pruned to eliminate duplicates Z: 108 70.566 2.223 0.906 0.603 0.935 0.654 CB 1.562 108 residues pruned to eliminate duplicates Z: 35 39.844 2.142 0.830 0.593 0.971 0.676 CB 1.643 35 residues pruned to eliminate duplicates Z: 95 67.323 2.259 0.852 0.590 0.936 0.660 CA 1.627 95 residues pruned to eliminate duplicates Z: 24 31.669 2.103 0.633 0.673 1.000 0.739 CA 1.640 24 residues pruned to eliminate duplicates Z: 35 41.619 2.217 0.853 0.569 0.941 0.647 CA 1.728 35 residues pruned to eliminate duplicates Z: 24 31.930 2.118 0.633 0.684 1.000 0.870 CA 1.625 24 residues pruned to eliminate duplicates Z: 37 34.140 2.097 0.680 0.548 0.944 0.722 CA 1.632 37 residues pruned to eliminate duplicates Z: 15 19.191 2.047 0.772 0.606 0.786 0.714 C 1.626 15 residues pruned to eliminate duplicates Z: 29 24.076 2.071 0.685 0.412 0.893 0.571 CA 1.600 29 residues pruned to eliminate duplicates Z: 106 72.996 2.163 1.016 0.643 0.952 0.686 CB 1.500 106 residues pruned to eliminate duplicates Z: 72 48.786 2.136 0.871 0.542 0.873 0.662 CB 1.593 72 residues pruned to eliminate duplicates Z: 82 48.863 2.184 0.756 0.446 0.926 0.506 CB 1.617 82 residues pruned to eliminate duplicates Z: 33 32.589 2.117 0.645 0.628 0.906 0.625 CA 1.618 33 residues pruned to eliminate duplicates Z: 89 65.011 2.275 0.897 0.595 0.943 0.659 CB 1.555 89 residues pruned to eliminate duplicates Z: 37 40.517 2.153 0.915 0.633 0.917 0.667 CA 1.576 37 residues pruned to eliminate duplicates Z: 34 37.015 2.135 0.869 0.608 0.939 0.545 CA 1.552 34 residues pruned to eliminate duplicates Z: 108 65.710 2.215 0.721 0.608 0.963 0.654 CA 1.562 108 residues pruned to eliminate duplicates Z: 35 41.614 2.177 0.935 0.614 0.971 0.676 CA 1.568 35 residues pruned to eliminate duplicates Z: 14 9.107 1.956 0.383 0.302 0.769 0.308 CB 1.514 21 residues pruned to eliminate duplicates Z: 36 37.778 2.164 0.809 0.599 0.971 0.657 CA 1.528 36 residues pruned to eliminate duplicates Z: 108 70.366 2.239 0.854 0.605 0.944 0.720 CB 1.572 108 residues pruned to eliminate duplicates Z: 37 37.648 2.138 0.928 0.585 0.917 0.583 CA 1.530 37 residues pruned to eliminate duplicates Z: 24 32.293 2.099 0.735 0.694 1.000 0.696 CA 1.549 24 residues pruned to eliminate duplicates Z: 24 35.514 2.115 0.886 0.694 1.000 0.609 CA 1.555 24 residues pruned to eliminate duplicates Z: 25 31.211 2.034 0.839 0.665 0.958 0.583 CA 1.526 25 residues pruned to eliminate duplicates Z: 24 31.306 2.117 0.750 0.680 0.957 0.565 CA 1.561 24 residues pruned to eliminate duplicates Z: 47 39.257 2.110 0.801 0.526 0.957 0.630 CB 1.553 47 residues pruned to eliminate duplicates Z: 46 39.442 2.161 0.847 0.553 0.911 0.622 CB 1.535 46 residues pruned to eliminate duplicates Z: 82 70.999 2.193 1.090 0.681 0.963 0.642 CB 1.514 82 residues pruned to eliminate duplicates Z: 15 12.873 1.845 0.381 0.757 0.929 0.786 CA 1.157 15 residues pruned to eliminate duplicates Z: 23 32.484 2.114 0.864 0.720 0.955 0.636 CB 1.509 23 residues pruned to eliminate duplicates Z: 26 35.989 2.107 1.042 0.665 0.920 0.520 CA 1.561 26 residues pruned to eliminate duplicates Z: 105 69.045 2.235 0.864 0.594 0.962 0.654 CB 1.544 105 residues pruned to eliminate duplicates Z: 27 33.366 2.001 0.912 0.730 0.962 0.769 CA 1.445 36 residues pruned to eliminate duplicates Z: 25 28.159 1.970 0.858 0.674 0.917 0.583 CB 1.459 25 residues pruned to eliminate duplicates Z: 26 37.250 2.160 0.896 0.677 0.960 0.680 CA 1.610 26 residues pruned to eliminate duplicates Z: 35 42.118 2.148 0.965 0.642 0.941 0.676 CA 1.593 35 residues pruned to eliminate duplicates Z: 23 34.095 2.079 0.784 0.712 1.000 0.727 CA 1.617 23 residues pruned to eliminate duplicates Z: 104 66.930 2.191 0.959 0.561 0.932 0.563 CB 1.554 104 residues pruned to eliminate duplicates Z: 76 48.506 2.199 0.743 0.503 0.920 0.613 CB 1.583 76 residues pruned to eliminate duplicates Z: 27 23.535 1.858 0.696 0.612 1.000 0.769 CB 1.317 27 residues pruned to eliminate duplicates Z: 105 70.624 2.201 0.957 0.600 0.942 0.692 CB 1.551 105 residues pruned to eliminate duplicates Z: 37 43.006 2.110 1.069 0.572 0.972 0.694 CA 1.576 37 residues pruned to eliminate duplicates Z: 55 32.742 1.932 0.514 0.677 0.963 0.722 CB 1.344 55 residues pruned to eliminate duplicates Z: 149 75.115 2.160 0.753 0.622 0.953 0.662 CB 1.526 149 residues pruned to eliminate duplicates Z: 13 11.363 1.764 0.220 0.828 1.000 0.917 CA 1.148 13 residues pruned to eliminate duplicates Z: 39 28.584 1.993 0.381 0.691 1.000 0.711 CB 1.414 39 residues pruned to eliminate duplicates Z: 34 25.181 1.947 0.454 0.689 0.909 0.727 CB 1.432 34 residues pruned to eliminate duplicates Z: 39 31.600 2.014 0.486 0.690 0.974 0.737 CB 1.478 39 residues pruned to eliminate duplicates Z: 12 10.694 1.851 0.015 0.908 1.000 0.818 CA 1.218 12 residues pruned to eliminate duplicates Z: 38 30.192 2.036 0.438 0.695 0.973 0.703 CB 1.459 38 residues pruned to eliminate duplicates Z: 40 28.941 1.978 0.407 0.672 1.000 0.769 CB 1.421 40 residues pruned to eliminate duplicates Z: 12 11.958 1.892 0.107 0.844 1.000 0.909 CB 1.281 12 residues pruned to eliminate duplicates Z: 38 27.003 2.028 0.385 0.690 0.919 0.757 CB 1.446 38 residues pruned to eliminate duplicates Z: 11 13.990 1.947 0.263 0.919 1.000 0.800 CB 1.268 11 residues pruned to eliminate duplicates Z: 12 15.159 1.913 0.372 0.837 1.000 0.909 CB 1.303 12 residues pruned to eliminate duplicates Z: 39 31.046 2.021 0.483 0.694 0.974 0.711 CB 1.445 39 residues pruned to eliminate duplicates Z: 39 29.195 1.999 0.467 0.681 0.974 0.763 CB 1.405 39 residues pruned to eliminate duplicates Z: 38 30.828 2.043 0.505 0.701 0.946 0.757 CB 1.451 38 residues pruned to eliminate duplicates Z: 39 32.786 2.014 0.511 0.690 1.000 0.868 CB 1.468 39 residues pruned to eliminate duplicates Z: 40 30.178 1.983 0.484 0.676 1.000 0.590 CB 1.396 40 residues pruned to eliminate duplicates Z: 39 30.767 2.011 0.441 0.692 1.000 0.737 CB 1.446 39 residues pruned to eliminate duplicates Z: 38 33.491 2.046 0.600 0.695 0.973 0.676 CB 1.446 38 residues pruned to eliminate duplicates Z: 39 31.042 2.013 0.466 0.681 1.000 0.763 CB 1.446 39 residues pruned to eliminate duplicates Z: 37 32.553 2.053 0.541 0.722 0.972 0.750 CB 1.443 37 residues pruned to eliminate duplicates Z: 39 28.535 1.991 0.509 0.679 0.947 0.763 CB 1.380 39 residues pruned to eliminate duplicates Z: 40 30.224 1.956 0.556 0.667 0.974 0.795 CB 1.399 40 residues pruned to eliminate duplicates Z: 6 7.412 1.857 0.246 0.828 1.000 0.400 CB 1.079 6 residues pruned to eliminate duplicates Z: 39 32.318 2.011 0.554 0.687 0.974 0.579 CB 1.452 39 residues pruned to eliminate duplicates Z: 39 31.212 2.033 0.477 0.703 0.974 0.816 CB 1.439 39 residues pruned to eliminate duplicates Z: 39 31.962 2.017 0.532 0.697 0.974 0.684 CB 1.440 39 residues pruned to eliminate duplicates Z: 23 26.058 2.124 0.550 0.609 1.000 0.682 CB 1.523 23 residues pruned to eliminate duplicates Z: 40 27.241 1.976 0.514 0.665 0.897 0.795 CB 1.395 40 residues pruned to eliminate duplicates Z: 23 27.388 2.107 0.583 0.574 1.000 0.727 CB 1.630 23 residues pruned to eliminate duplicates Z: 6 2.725 1.578 0.389 0.262 0.800 0.600 CA 0.913 6 residues pruned to eliminate duplicates Z: 40 27.174 1.962 0.420 0.680 0.974 0.769 CB 1.358 40 residues pruned to eliminate duplicates Z: 39 33.716 2.021 0.562 0.696 1.000 0.816 CB 1.449 39 residues pruned to eliminate duplicates 266 residues left after pruning, divided into chains as follows: A: 5 B: 36 C: 225 CC for partial structure against native data = 44.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.513, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.718, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.730, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.739, Connect. = 0.772 for dens.mod. cycle 8 TimeTaking 148.18