null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:27:04 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: ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.ins Phases from ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.phi Native data from ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.hkl Listing output to ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.lst Phases output to ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.phs Poly-Ala trace output to ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 2 1 Allowed origin shift code: 10 29617 Reflections read from file ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.phi 29617 Reflections read from file ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.hkl 29617 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000760h^2 +0.000760k^2 -0.000371l^2 +0.000000kl +0.000000hl +0.000760hk 282 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 29 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.695 = 0.211, Contrast = 0.038, Connect. = 0.468 for dens.mod. cycle 1 = 0.242, Contrast = 0.166, Connect. = 0.542 for dens.mod. cycle 2 = 0.261, Contrast = 0.316, Connect. = 0.619 for dens.mod. cycle 3 = 0.276, Contrast = 0.422, Connect. = 0.661 for dens.mod. cycle 4 = 0.292, Contrast = 0.506, Connect. = 0.691 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.704 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.684, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2114 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 377 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 17.733 2.139 0.303 0.901 1.000 0.778 CA 1.514 B: 9 22.416 2.138 0.636 0.914 1.000 1.000 CB 1.603 C: 18 25.166 2.124 0.511 0.930 1.000 0.882 CB 1.330 D: 23 19.252 1.949 0.910 0.432 0.818 0.591 CB 1.446 E: 27 24.057 1.978 0.898 0.502 0.923 0.654 CB 1.359 16 residues pruned to eliminate duplicates F: 7 10.609 1.952 0.977 0.904 1.000 1.000 CB 0.800 G: 11 12.070 1.915 0.745 0.925 1.000 0.800 CB 0.802 7 residues pruned to eliminate duplicates H: 22 29.269 2.121 0.560 0.919 1.000 0.810 CA 1.360 18 residues pruned to eliminate duplicates I: 20 34.216 2.176 0.857 0.898 1.000 0.789 CA 1.389 22 residues pruned to eliminate duplicates J: 28 28.650 2.038 1.062 0.469 0.852 0.556 CB 1.589 K: 21 29.010 2.082 0.503 0.938 0.950 0.850 CA 1.517 10 residues pruned to eliminate duplicates L: 20 31.526 2.131 0.662 0.924 1.000 0.737 CB 1.434 20 residues pruned to eliminate duplicates M: 23 13.140 1.896 0.618 0.393 0.818 0.545 CB 1.250 N: 20 40.199 2.177 0.804 0.954 1.000 0.632 CB 1.615 21 residues pruned to eliminate duplicates O: 9 11.410 1.799 0.486 0.860 1.000 0.625 CB 1.109 9 residues pruned to eliminate duplicates P: 20 31.721 2.091 0.771 0.906 1.000 0.895 CB 1.399 20 residues pruned to eliminate duplicates Q: 11 20.960 1.987 0.713 0.858 0.900 0.600 CA 1.593 R: 16 20.884 1.890 0.943 0.487 0.933 0.667 CB 1.593 S: 11 11.428 1.827 0.246 0.836 1.000 0.800 CB 1.188 10 residues pruned to eliminate duplicates T: 22 29.294 2.058 0.527 0.903 0.952 0.762 CB 1.522 22 residues pruned to eliminate duplicates U: 7 10.347 1.917 0.324 0.745 0.833 0.500 CA 1.603 V: 21 39.549 2.183 0.798 0.947 1.000 0.700 CB 1.557 21 residues pruned to eliminate duplicates W: 23 24.956 1.967 0.465 0.875 1.000 0.864 CB 1.342 23 residues pruned to eliminate duplicates X: 14 14.960 1.781 0.266 0.840 1.000 0.692 CA 1.373 13 residues pruned to eliminate duplicates Y: 29 21.365 1.919 0.784 0.502 0.964 0.714 CB 1.221 12 residues pruned to eliminate duplicates Z: 14 17.445 1.736 0.562 0.813 0.923 0.846 CB 1.472 12 residues pruned to eliminate duplicates Z: 8 14.796 2.228 0.235 0.848 1.000 0.857 CB 1.508 8 residues pruned to eliminate duplicates Z: 9 9.088 1.927 0.101 0.810 0.875 0.750 CB 1.322 9 residues pruned to eliminate duplicates Z: 50 45.480 2.085 1.103 0.638 0.898 0.551 CB 1.450 29 residues pruned to eliminate duplicates Z: 7 6.267 1.657 1.114 0.507 0.833 0.333 CB 0.870 Z: 12 13.675 1.881 0.239 0.828 1.000 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 24 19.997 1.899 0.911 0.487 0.913 0.783 CB 1.275 10 residues pruned to eliminate duplicates Z: 10 13.393 1.942 0.174 0.854 1.000 1.000 CA 1.446 10 residues pruned to eliminate duplicates Z: 46 31.637 2.031 0.793 0.448 0.933 0.578 CB 1.464 45 residues pruned to eliminate duplicates Z: 14 16.173 2.059 1.156 0.362 0.846 0.462 CA 1.386 14 residues pruned to eliminate duplicates Z: 21 27.788 2.132 0.407 0.936 0.950 0.900 CA 1.518 21 residues pruned to eliminate duplicates Z: 23 29.550 2.046 0.710 0.846 1.000 0.682 CA 1.337 22 residues pruned to eliminate duplicates Z: 48 26.354 1.953 0.707 0.462 0.894 0.553 CB 1.342 50 residues pruned to eliminate duplicates Z: 9 13.510 1.955 0.251 0.821 1.000 1.000 CB 1.479 9 residues pruned to eliminate duplicates Z: 10 15.308 1.967 0.446 0.844 1.000 0.556 CA 1.334 9 residues pruned to eliminate duplicates Z: 21 25.433 2.031 1.059 0.513 0.900 0.750 CB 1.491 21 residues pruned to eliminate duplicates Z: 41 35.440 2.069 0.706 0.690 0.925 0.525 CB 1.442 41 residues pruned to eliminate duplicates Z: 29 19.922 1.862 0.858 0.454 0.857 0.571 CB 1.330 29 residues pruned to eliminate duplicates Z: 23 29.228 2.068 0.641 0.887 1.000 0.545 CA 1.324 23 residues pruned to eliminate duplicates Z: 21 30.806 2.156 0.715 0.929 0.950 0.800 CB 1.372 20 residues pruned to eliminate duplicates Z: 15 21.061 2.177 0.680 0.917 0.857 0.571 CB 1.267 15 residues pruned to eliminate duplicates Z: 18 30.947 2.135 0.792 0.902 1.000 0.647 CB 1.400 18 residues pruned to eliminate duplicates Z: 18 36.160 2.148 0.917 0.880 1.000 0.824 CB 1.543 17 residues pruned to eliminate duplicates Z: 43 36.200 1.973 0.911 0.627 0.952 0.500 CB 1.380 42 residues pruned to eliminate duplicates Z: 13 18.053 1.929 0.856 0.571 1.000 0.500 CB 1.359 13 residues pruned to eliminate duplicates Z: 8 9.816 1.844 0.618 0.690 0.857 0.571 CA 1.219 8 residues pruned to eliminate duplicates Z: 9 17.496 2.082 0.418 0.865 1.000 0.625 CB 1.535 9 residues pruned to eliminate duplicates Z: 10 13.647 1.822 0.312 0.830 1.000 0.667 CB 1.431 10 residues pruned to eliminate duplicates Z: 21 31.272 2.077 0.781 0.878 1.000 0.400 CA 1.371 22 residues pruned to eliminate duplicates Z: 23 33.568 2.101 0.847 0.876 0.955 0.591 CA 1.404 22 residues pruned to eliminate duplicates Z: 20 26.753 1.983 0.575 0.881 1.000 0.789 CB 1.423 20 residues pruned to eliminate duplicates Z: 34 26.709 1.926 1.020 0.569 0.879 0.545 CB 1.273 34 residues pruned to eliminate duplicates Z: 21 34.296 2.106 1.053 0.930 0.950 0.600 CB 1.306 21 residues pruned to eliminate duplicates Z: 8 6.781 1.729 0.444 0.858 0.857 0.429 CB 0.882 8 residues pruned to eliminate duplicates Z: 20 13.531 1.917 0.630 0.322 0.789 0.474 CB 1.530 20 residues pruned to eliminate duplicates Z: 21 31.371 2.028 0.801 0.892 0.950 0.750 CA 1.453 21 residues pruned to eliminate duplicates Z: 12 23.754 2.236 0.665 0.922 1.000 0.727 CA 1.352 12 residues pruned to eliminate duplicates Z: 20 19.150 2.054 0.946 0.393 0.842 0.526 CB 1.462 20 residues pruned to eliminate duplicates Z: 22 33.779 2.059 0.945 0.913 0.905 0.714 CB 1.440 22 residues pruned to eliminate duplicates Z: 24 20.859 1.967 0.984 0.372 0.870 0.522 CB 1.471 24 residues pruned to eliminate duplicates Z: 14 9.993 1.592 0.645 0.512 0.846 0.538 CB 1.237 14 residues pruned to eliminate duplicates Z: 21 39.264 2.151 0.806 0.949 1.000 0.850 CB 1.560 21 residues pruned to eliminate duplicates Z: 13 9.480 1.709 0.889 0.872 0.833 0.583 CB 0.741 13 residues pruned to eliminate duplicates Z: 33 30.667 2.001 0.974 0.539 0.875 0.656 CB 1.509 33 residues pruned to eliminate duplicates Z: 18 31.583 2.097 0.772 0.910 0.941 0.588 CA 1.553 18 residues pruned to eliminate duplicates Z: 16 24.808 2.074 0.627 0.874 1.000 0.733 CB 1.381 14 residues pruned to eliminate duplicates Z: 9 6.441 1.791 0.419 0.461 0.750 0.500 CB 1.244 Z: 54 37.983 2.003 0.917 0.529 0.887 0.509 CB 1.489 54 residues pruned to eliminate duplicates Z: 18 23.054 2.013 0.403 0.925 1.000 0.941 CA 1.390 18 residues pruned to eliminate duplicates Z: 21 29.756 1.999 0.662 0.895 1.000 0.800 CA 1.435 22 residues pruned to eliminate duplicates Z: 23 33.452 2.108 0.915 0.895 0.955 0.773 CA 1.327 23 residues pruned to eliminate duplicates Z: 11 10.663 1.816 0.341 0.813 0.900 0.700 CB 1.172 11 residues pruned to eliminate duplicates Z: 16 21.865 2.088 0.379 0.933 1.000 0.933 CA 1.369 16 residues pruned to eliminate duplicates Z: 8 13.851 1.966 0.512 0.805 0.857 0.571 CB 1.573 8 residues pruned to eliminate duplicates Z: 6 2.108 1.535 0.679 0.450 0.600 0.600 CB 0.642 Z: 23 21.367 1.994 0.824 0.492 0.909 0.591 CB 1.390 23 residues pruned to eliminate duplicates Z: 14 17.165 1.945 0.746 0.490 0.923 0.692 CB 1.534 14 residues pruned to eliminate duplicates Z: 55 29.944 1.911 0.879 0.462 0.870 0.537 CB 1.355 78 residues pruned to eliminate duplicates Z: 12 13.596 1.835 0.531 0.814 0.818 0.455 CB 1.357 12 residues pruned to eliminate duplicates Z: 65 36.391 1.960 0.750 0.502 0.922 0.641 CB 1.435 65 residues pruned to eliminate duplicates Z: 17 19.009 1.983 0.952 0.495 0.938 0.750 CB 1.317 17 residues pruned to eliminate duplicates Z: 22 14.854 1.936 0.724 0.448 0.857 0.571 CB 1.196 13 residues pruned to eliminate duplicates Z: 33 21.126 1.851 0.881 0.523 0.875 0.688 CB 1.198 35 residues pruned to eliminate duplicates Z: 21 31.837 2.072 0.598 0.911 1.000 0.750 CA 1.524 21 residues pruned to eliminate duplicates Z: 9 13.196 1.928 0.853 0.630 1.000 0.500 CA 1.155 9 residues pruned to eliminate duplicates Z: 9 8.612 1.704 0.134 0.879 0.875 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 23 37.072 2.035 0.824 0.932 1.000 0.682 CB 1.487 22 residues pruned to eliminate duplicates Z: 26 24.390 2.033 0.854 0.509 0.960 0.600 CB 1.335 26 residues pruned to eliminate duplicates Z: 33 30.548 2.037 0.670 0.526 0.938 0.562 CB 1.650 33 residues pruned to eliminate duplicates Z: 28 25.823 1.906 0.773 0.526 0.963 0.593 CB 1.489 27 residues pruned to eliminate duplicates Z: 57 33.700 1.975 0.842 0.520 0.893 0.482 CB 1.359 72 residues pruned to eliminate duplicates Z: 23 14.552 1.852 0.705 0.441 0.818 0.591 CB 1.277 23 residues pruned to eliminate duplicates Z: 17 30.355 2.125 0.771 0.913 0.938 0.812 CB 1.522 17 residues pruned to eliminate duplicates Z: 19 16.690 1.846 0.747 0.464 0.833 0.667 CB 1.518 19 residues pruned to eliminate duplicates Z: 16 33.407 2.177 1.046 0.896 1.000 0.600 CB 1.388 16 residues pruned to eliminate duplicates Z: 14 15.193 1.727 1.135 0.846 0.846 0.538 CB 1.004 14 residues pruned to eliminate duplicates Z: 11 11.329 1.922 0.757 0.442 1.000 0.400 CB 1.126 11 residues pruned to eliminate duplicates Z: 46 26.004 1.947 0.737 0.495 0.844 0.511 CB 1.364 46 residues pruned to eliminate duplicates Z: 6 2.143 1.496 -0.140 0.299 0.800 0.600 O 1.165 Z: 21 37.991 2.126 0.790 0.924 1.000 0.750 CB 1.567 21 residues pruned to eliminate duplicates Z: 50 37.959 2.062 0.821 0.636 0.939 0.490 CB 1.353 50 residues pruned to eliminate duplicates Z: 50 46.345 2.075 0.990 0.625 0.959 0.531 CB 1.486 50 residues pruned to eliminate duplicates Z: 24 23.679 1.968 0.763 0.619 0.870 0.565 CA 1.463 26 residues pruned to eliminate duplicates Z: 9 17.343 1.990 0.337 0.894 1.000 1.000 CB 1.653 9 residues pruned to eliminate duplicates Z: 15 7.381 1.747 0.465 0.358 0.857 0.500 CA 1.048 15 residues pruned to eliminate duplicates Z: 25 16.787 1.779 0.549 0.692 0.958 0.583 CB 1.089 25 residues pruned to eliminate duplicates Z: 23 20.399 1.886 0.445 0.662 0.955 0.773 CA 1.438 23 residues pruned to eliminate duplicates Z: 29 21.679 1.860 0.839 0.499 0.893 0.500 CB 1.344 26 residues pruned to eliminate duplicates Z: 31 25.651 1.914 0.738 0.526 0.933 0.667 CB 1.469 31 residues pruned to eliminate duplicates Z: 34 14.490 1.719 0.625 0.423 0.818 0.545 CB 1.196 34 residues pruned to eliminate duplicates Z: 9 19.274 1.996 0.512 0.860 1.000 0.750 CA 1.661 9 residues pruned to eliminate duplicates Z: 20 28.441 2.107 0.914 0.905 0.947 0.579 CB 1.215 20 residues pruned to eliminate duplicates Z: 26 27.209 2.012 1.084 0.517 0.920 0.680 CB 1.386 26 residues pruned to eliminate duplicates Z: 22 27.781 2.081 0.699 0.906 0.952 0.571 CB 1.281 22 residues pruned to eliminate duplicates Z: 14 14.639 1.924 0.558 0.517 0.923 0.769 CB 1.443 14 residues pruned to eliminate duplicates Z: 49 38.717 2.039 0.824 0.634 0.917 0.562 CB 1.445 49 residues pruned to eliminate duplicates Z: 7 3.591 1.511 0.385 0.522 0.833 0.667 C 0.823 Z: 6 2.651 1.166 0.456 0.781 1.000 0.600 N 0.545 Z: 14 7.794 1.683 0.995 0.268 0.769 0.385 CB 1.090 14 residues pruned to eliminate duplicates Z: 19 19.893 1.987 0.863 0.430 0.889 0.778 CA 1.532 7 residues pruned to eliminate duplicates Z: 20 15.314 1.806 0.955 0.504 0.895 0.684 CB 1.107 20 residues pruned to eliminate duplicates Z: 18 9.152 1.731 0.533 0.370 0.882 0.588 CB 1.090 14 residues pruned to eliminate duplicates Z: 30 18.275 1.942 0.604 0.436 0.931 0.621 CB 1.250 24 residues pruned to eliminate duplicates Z: 20 19.085 1.975 0.898 0.542 0.947 0.789 CB 1.183 20 residues pruned to eliminate duplicates Z: 19 11.424 1.775 0.358 0.446 0.833 0.444 CA 1.417 19 residues pruned to eliminate duplicates Z: 14 22.415 2.173 0.935 0.875 0.923 0.538 CB 1.165 14 residues pruned to eliminate duplicates Z: 6 7.859 1.806 0.854 0.503 0.800 0.600 CA 1.308 6 residues pruned to eliminate duplicates Z: 38 26.113 1.935 0.777 0.512 0.973 0.595 CB 1.269 42 residues pruned to eliminate duplicates Z: 13 13.965 1.819 0.522 0.749 0.833 0.333 CB 1.399 13 residues pruned to eliminate duplicates Z: 18 26.323 1.990 0.740 0.899 1.000 0.824 CA 1.318 18 residues pruned to eliminate duplicates Z: 6 5.634 1.401 0.627 0.733 1.000 0.600 CA 0.897 6 residues pruned to eliminate duplicates Z: 28 20.421 1.924 0.720 0.443 0.963 0.593 CB 1.309 28 residues pruned to eliminate duplicates Z: 20 11.979 1.746 0.550 0.497 0.842 0.632 CB 1.209 20 residues pruned to eliminate duplicates Z: 7 12.038 1.897 0.233 0.888 1.000 1.000 CA 1.514 7 residues pruned to eliminate duplicates Z: 12 12.057 1.824 0.413 0.812 0.909 0.455 CB 1.182 12 residues pruned to eliminate duplicates Z: 21 36.639 2.085 1.263 0.935 1.000 0.400 CB 1.209 22 residues pruned to eliminate duplicates Z: 9 6.183 1.731 0.706 0.346 0.750 0.625 C 1.166 9 residues pruned to eliminate duplicates Z: 7 2.338 1.375 0.126 0.349 0.833 0.333 CA 0.872 Z: 9 8.116 1.454 0.666 0.638 0.875 0.500 N 1.190 Z: 49 29.401 1.959 0.883 0.504 0.938 0.604 CB 1.222 46 residues pruned to eliminate duplicates Z: 12 16.381 2.047 0.973 0.436 0.818 0.636 CB 1.597 12 residues pruned to eliminate duplicates Z: 20 19.846 2.064 0.741 0.401 0.947 0.737 CB 1.484 20 residues pruned to eliminate duplicates Z: 11 4.242 1.735 0.415 0.336 0.700 0.600 CB 0.934 Z: 12 19.739 1.957 0.599 0.806 0.909 0.455 CB 1.601 12 residues pruned to eliminate duplicates Z: 10 9.742 1.745 0.176 0.521 1.000 0.667 O 1.549 Z: 20 17.395 1.885 0.800 0.482 0.947 0.526 CB 1.264 20 residues pruned to eliminate duplicates Z: 16 12.610 1.753 0.908 0.370 0.867 0.533 CA 1.290 16 residues pruned to eliminate duplicates Z: 10 13.743 1.702 0.495 0.873 1.000 0.778 CA 1.311 10 residues pruned to eliminate duplicates Z: 20 28.055 2.095 0.569 0.911 1.000 0.789 CB 1.388 20 residues pruned to eliminate duplicates Z: 18 5.800 1.617 0.252 0.375 0.824 0.412 CB 0.965 18 residues pruned to eliminate duplicates Z: 6 4.434 1.763 0.822 0.292 0.800 0.400 CB 0.974 3 residues pruned to eliminate duplicates Z: 15 18.821 2.098 0.642 0.894 0.857 0.500 CB 1.222 15 residues pruned to eliminate duplicates Z: 12 5.685 1.615 0.162 0.335 0.818 0.636 O 1.336 12 residues pruned to eliminate duplicates Z: 6 6.265 1.997 0.902 0.434 0.800 0.600 CB 0.987 6 residues pruned to eliminate duplicates Z: 12 7.647 1.648 0.884 0.287 0.727 0.364 CB 1.298 Z: 6 6.752 1.438 0.663 0.829 1.000 0.800 CA 0.950 6 residues pruned to eliminate duplicates Z: 8 6.566 1.654 0.100 0.654 0.857 0.571 CA 1.380 8 residues pruned to eliminate duplicates Z: 22 9.336 1.711 0.537 0.288 0.810 0.571 CB 1.215 22 residues pruned to eliminate duplicates Z: 20 24.117 2.070 0.275 0.920 1.000 0.947 CA 1.476 20 residues pruned to eliminate duplicates Z: 17 20.665 2.179 0.499 0.850 0.938 0.812 CB 1.249 17 residues pruned to eliminate duplicates Z: 40 29.486 1.907 0.929 0.481 0.897 0.615 CB 1.459 40 residues pruned to eliminate duplicates Z: 17 13.836 1.883 0.781 0.326 0.875 0.438 CA 1.427 17 residues pruned to eliminate duplicates Z: 13 10.917 1.593 0.534 0.789 0.917 0.583 O 1.092 13 residues pruned to eliminate duplicates Z: 19 27.123 2.088 0.759 0.897 0.889 0.667 CB 1.402 19 residues pruned to eliminate duplicates Z: 23 21.989 1.884 0.817 0.694 0.909 0.636 CB 1.261 23 residues pruned to eliminate duplicates Z: 15 19.240 2.019 0.934 0.470 0.857 0.643 CA 1.584 16 residues pruned to eliminate duplicates Z: 8 9.282 1.935 -0.007 0.859 1.000 1.000 CB 1.344 8 residues pruned to eliminate duplicates Z: 13 15.320 1.827 0.769 0.826 1.000 0.417 CB 1.032 13 residues pruned to eliminate duplicates Z: 10 13.519 1.905 1.291 0.897 0.889 0.444 CB 0.831 10 residues pruned to eliminate duplicates Z: 9 4.001 1.560 0.207 0.274 0.875 0.625 CB 1.109 Z: 36 37.723 2.033 0.929 0.738 0.914 0.686 CB 1.436 36 residues pruned to eliminate duplicates Z: 48 34.762 2.025 0.871 0.496 0.894 0.617 CB 1.504 48 residues pruned to eliminate duplicates Z: 6 5.224 1.556 0.487 0.674 1.000 0.800 CB 0.861 6 residues pruned to eliminate duplicates Z: 18 15.038 1.960 0.659 0.320 0.941 0.471 CA 1.452 18 residues pruned to eliminate duplicates Z: 12 7.398 1.893 0.234 0.455 0.909 0.455 CB 1.100 12 residues pruned to eliminate duplicates Z: 20 12.122 1.837 0.724 0.340 0.895 0.421 CB 1.168 20 residues pruned to eliminate duplicates Z: 16 15.166 1.976 0.541 0.500 0.867 0.667 CB 1.484 16 residues pruned to eliminate duplicates Z: 6 2.812 1.342 0.511 0.448 0.800 0.600 CB 0.818 Z: 19 14.649 1.867 0.639 0.419 0.833 0.611 CB 1.473 19 residues pruned to eliminate duplicates Z: 14 17.830 1.717 0.995 0.863 0.923 0.462 CB 1.148 14 residues pruned to eliminate duplicates Z: 12 9.694 1.670 0.982 0.369 0.727 0.545 CB 1.398 12 residues pruned to eliminate duplicates Z: 30 17.983 1.848 0.670 0.433 0.828 0.552 CB 1.401 30 residues pruned to eliminate duplicates Z: 9 3.255 1.513 0.465 0.402 0.625 0.375 CB 0.921 Z: 6 4.846 1.721 -0.188 0.796 1.000 0.800 C 1.197 Z: 15 19.494 1.918 0.858 0.528 0.929 0.571 CA 1.531 15 residues pruned to eliminate duplicates Z: 17 13.345 2.015 0.747 0.369 0.812 0.688 CB 1.343 17 residues pruned to eliminate duplicates Z: 22 28.733 2.110 0.839 0.901 1.000 0.524 CB 1.153 24 residues pruned to eliminate duplicates Z: 18 22.567 2.117 0.442 0.747 0.941 0.706 CA 1.527 18 residues pruned to eliminate duplicates Z: 11 7.932 1.860 0.581 0.487 0.800 0.600 CB 1.081 11 residues pruned to eliminate duplicates Z: 12 23.063 1.915 0.667 0.843 1.000 0.818 CB 1.622 12 residues pruned to eliminate duplicates Z: 23 43.126 1.974 1.134 0.909 1.000 0.636 CB 1.548 23 residues pruned to eliminate duplicates Z: 8 4.999 1.750 0.198 0.784 0.571 0.286 CB 1.228 8 residues pruned to eliminate duplicates Z: 16 12.904 1.829 0.591 0.570 0.933 0.800 CB 1.147 13 residues pruned to eliminate duplicates Z: 21 11.851 1.778 0.539 0.427 0.950 0.650 CB 1.100 21 residues pruned to eliminate duplicates Z: 14 4.386 1.661 0.194 0.235 0.923 0.385 CB 0.904 Z: 18 12.132 2.045 0.447 0.350 0.882 0.647 CB 1.326 18 residues pruned to eliminate duplicates Z: 13 17.490 1.843 0.452 0.823 1.000 0.667 CA 1.427 13 residues pruned to eliminate duplicates Z: 9 2.869 1.372 0.130 0.317 0.875 0.500 CB 0.915 Z: 6 3.729 1.434 0.208 0.738 0.800 0.600 CB 0.972 6 residues pruned to eliminate duplicates Z: 25 22.221 1.958 0.519 0.552 0.917 0.458 CA 1.582 25 residues pruned to eliminate duplicates Z: 14 5.069 1.573 0.565 0.267 0.692 0.231 CB 1.076 26 residues pruned to eliminate duplicates Z: 11 8.452 1.691 0.802 0.454 0.900 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 24 31.229 2.070 0.992 0.796 0.870 0.261 CB 1.401 24 residues pruned to eliminate duplicates Z: 12 5.352 1.370 0.370 0.543 0.727 0.455 O 1.134 Z: 6 6.095 1.575 0.794 0.760 1.000 0.800 O 0.765 Z: 11 4.092 1.668 -0.159 0.461 0.700 0.700 N 1.372 Z: 34 18.568 1.866 0.743 0.477 0.879 0.545 CB 1.158 34 residues pruned to eliminate duplicates Z: 27 18.090 1.953 0.673 0.476 0.885 0.615 CB 1.258 30 residues pruned to eliminate duplicates Z: 15 20.412 1.990 0.778 0.483 0.929 0.571 CB 1.688 15 residues pruned to eliminate duplicates Z: 26 13.573 1.829 0.758 0.266 0.800 0.440 CB 1.378 26 residues pruned to eliminate duplicates Z: 34 29.263 1.985 0.864 0.535 0.879 0.667 CB 1.513 34 residues pruned to eliminate duplicates Z: 7 2.130 1.582 0.614 0.166 0.500 0.500 N 1.023 Z: 31 17.412 1.892 0.612 0.436 0.900 0.633 CB 1.237 31 residues pruned to eliminate duplicates Z: 24 27.110 2.067 0.800 0.546 1.000 0.609 CB 1.452 24 residues pruned to eliminate duplicates Z: 6 7.767 1.834 0.153 0.658 1.000 0.800 CB 1.418 5 residues pruned to eliminate duplicates Z: 6 6.248 1.779 0.461 0.789 1.000 0.800 CB 0.834 Z: 9 5.969 1.602 -0.060 0.733 0.875 0.750 C 1.298 16 residues pruned to eliminate duplicates Z: 7 3.213 1.270 0.495 0.381 0.833 0.500 CB 0.941 Z: 15 13.232 1.745 0.791 0.440 0.929 0.571 CB 1.295 11 residues pruned to eliminate duplicates Z: 10 2.658 1.454 0.265 0.185 0.667 0.333 CB 1.054 Z: 20 18.179 2.026 0.615 0.499 0.947 0.684 CB 1.346 20 residues pruned to eliminate duplicates Z: 47 32.321 2.065 0.576 0.586 0.913 0.630 CB 1.477 47 residues pruned to eliminate duplicates Z: 11 7.608 1.637 0.414 0.735 0.800 0.400 CB 1.052 11 residues pruned to eliminate duplicates Z: 50 31.435 2.006 0.853 0.510 0.878 0.551 CB 1.363 50 residues pruned to eliminate duplicates Z: 6 2.264 1.219 0.563 0.420 0.800 0.400 N 0.723 6 1.677 1.459 0.133 0.299 0.600 0.400 N 0.947 ? Z: 39 39.642 2.092 0.867 0.675 0.895 0.526 CB 1.566 39 residues pruned to eliminate duplicates Z: 26 22.698 1.972 0.663 0.421 0.960 0.640 CB 1.565 26 residues pruned to eliminate duplicates Z: 13 11.933 1.791 0.891 0.450 0.833 0.500 CB 1.285 13 residues pruned to eliminate duplicates Z: 6 2.323 1.268 0.790 0.342 0.800 0.400 N 0.679 243 residues left after pruning, divided into chains as follows: A: 113 B: 17 C: 103 D: 10 CC for partial structure against native data = 38.63 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.678, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.809, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.825, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.847, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.852, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.855, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.856, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.857, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1839 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 355 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 32 30.462 2.130 0.894 0.559 0.903 0.387 CB 1.419 B: 20 27.811 2.202 0.435 0.939 0.947 0.789 CA 1.481 C: 22 42.693 2.337 0.671 0.931 0.952 0.762 CA 1.751 D: 24 43.974 2.288 0.838 0.908 0.913 0.870 CA 1.696 24 residues pruned to eliminate duplicates E: 13 19.258 1.959 0.507 0.898 1.000 0.667 CB 1.347 11 residues pruned to eliminate duplicates F: 56 53.022 2.240 0.890 0.568 0.964 0.618 CB 1.642 34 residues pruned to eliminate duplicates G: 27 45.530 2.328 0.945 0.617 1.000 0.808 CA 1.764 H: 24 30.146 2.150 0.991 0.509 0.913 0.652 CB 1.594 24 residues pruned to eliminate duplicates I: 30 33.358 2.228 0.925 0.567 0.862 0.483 CB 1.570 30 residues pruned to eliminate duplicates J: 22 49.900 2.358 1.014 0.912 0.952 0.857 CA 1.705 22 residues pruned to eliminate duplicates K: 22 44.975 2.411 0.693 0.925 1.000 0.952 CA 1.687 22 residues pruned to eliminate duplicates L: 29 38.737 2.168 1.048 0.541 0.929 0.643 CA 1.706 28 residues pruned to eliminate duplicates M: 17 32.009 2.330 0.671 0.899 1.000 0.875 CA 1.469 16 residues pruned to eliminate duplicates N: 11 19.894 2.087 0.437 0.888 1.000 0.800 CA 1.511 O: 11 12.205 2.089 0.179 0.800 0.900 0.800 CB 1.339 P: 25 42.813 2.210 0.971 0.892 0.875 0.542 CA 1.648 24 residues pruned to eliminate duplicates Q: 24 36.962 2.214 0.664 0.882 0.957 0.783 CA 1.583 24 residues pruned to eliminate duplicates R: 29 25.349 2.051 0.948 0.451 0.821 0.607 CA 1.535 10 residues pruned to eliminate duplicates S: 11 15.507 2.152 0.275 0.875 0.900 0.900 CA 1.444 11 residues pruned to eliminate duplicates T: 56 53.679 2.253 0.789 0.617 0.964 0.691 CA 1.668 37 residues pruned to eliminate duplicates U: 9 22.442 2.257 0.540 0.867 1.000 0.625 CA 1.670 V: 23 47.232 2.303 0.907 0.900 0.955 0.682 CA 1.716 22 residues pruned to eliminate duplicates W: 64 55.450 2.269 0.868 0.533 0.952 0.667 CB 1.675 62 residues pruned to eliminate duplicates X: 23 38.681 2.280 0.655 0.930 0.955 0.773 CA 1.601 23 residues pruned to eliminate duplicates Y: 46 47.838 2.309 1.004 0.497 0.911 0.689 CB 1.697 47 residues pruned to eliminate duplicates Z: 71 66.945 2.249 0.991 0.650 0.929 0.586 CB 1.673 64 residues pruned to eliminate duplicates Z: 9 23.471 2.224 0.563 0.827 1.000 0.875 CA 1.799 11 residues pruned to eliminate duplicates Z: 21 52.524 2.478 0.935 0.942 0.950 0.700 CA 1.788 21 residues pruned to eliminate duplicates Z: 24 43.241 2.241 0.984 0.831 0.913 0.652 CA 1.668 24 residues pruned to eliminate duplicates Z: 13 22.847 1.972 0.606 0.823 1.000 0.750 C 1.574 13 residues pruned to eliminate duplicates Z: 13 26.678 2.068 0.700 0.832 1.000 0.667 CA 1.645 14 residues pruned to eliminate duplicates Z: 16 36.012 2.380 0.789 0.949 0.933 0.800 CA 1.615 19 residues pruned to eliminate duplicates Z: 8 20.254 2.293 0.456 0.854 1.000 1.000 CA 1.693 8 residues pruned to eliminate duplicates Z: 29 37.128 2.279 0.916 0.530 0.929 0.643 CB 1.679 29 residues pruned to eliminate duplicates Z: 19 38.746 2.195 1.203 0.919 0.833 0.444 CB 1.598 19 residues pruned to eliminate duplicates Z: 11 16.494 2.010 0.338 0.911 1.000 0.900 CB 1.374 9 residues pruned to eliminate duplicates Z: 21 48.247 2.345 1.086 0.951 0.950 0.550 CA 1.600 18 residues pruned to eliminate duplicates Z: 104 61.764 2.251 0.812 0.544 0.903 0.534 CB 1.583 104 residues pruned to eliminate duplicates Z: 21 56.559 2.452 1.066 0.942 0.950 0.650 CA 1.822 21 residues pruned to eliminate duplicates Z: 11 20.090 2.094 0.622 0.874 0.900 0.600 CA 1.513 11 residues pruned to eliminate duplicates Z: 42 32.697 2.099 0.780 0.421 0.951 0.610 CA 1.560 42 residues pruned to eliminate duplicates Z: 52 42.771 2.225 0.913 0.484 0.843 0.588 CB 1.696 52 residues pruned to eliminate duplicates Z: 23 50.383 2.269 1.060 0.897 0.955 0.364 CA 1.723 23 residues pruned to eliminate duplicates Z: 58 46.123 2.275 0.828 0.501 0.877 0.596 CB 1.672 44 residues pruned to eliminate duplicates Z: 104 63.472 2.287 0.758 0.495 0.932 0.621 CB 1.677 102 residues pruned to eliminate duplicates Z: 11 17.838 2.096 0.433 0.879 1.000 0.900 CA 1.361 11 residues pruned to eliminate duplicates Z: 13 18.809 1.988 0.489 0.827 1.000 0.750 CA 1.383 13 residues pruned to eliminate duplicates Z: 48 49.220 2.288 0.983 0.508 0.936 0.638 CB 1.677 48 residues pruned to eliminate duplicates Z: 74 52.363 2.226 0.717 0.639 0.904 0.534 CB 1.558 50 residues pruned to eliminate duplicates Z: 28 42.374 2.207 1.057 0.594 0.963 0.778 CB 1.706 28 residues pruned to eliminate duplicates Z: 33 40.660 2.243 0.890 0.569 0.938 0.688 CB 1.693 33 residues pruned to eliminate duplicates Z: 15 27.402 2.302 0.779 0.550 0.929 0.643 CA 1.834 Z: 17 36.317 2.309 0.839 0.885 1.000 0.625 CA 1.543 15 residues pruned to eliminate duplicates Z: 11 20.618 2.153 0.801 0.577 1.000 0.600 CA 1.562 11 residues pruned to eliminate duplicates Z: 9 18.471 2.265 0.232 0.891 1.000 0.750 CA 1.682 9 residues pruned to eliminate duplicates Z: 17 24.934 2.124 0.780 0.573 0.875 0.625 CA 1.756 17 residues pruned to eliminate duplicates Z: 23 47.057 2.315 1.024 0.925 0.955 0.818 CA 1.575 23 residues pruned to eliminate duplicates Z: 25 30.797 2.128 0.970 0.559 0.958 0.625 CB 1.477 25 residues pruned to eliminate duplicates Z: 31 24.237 2.071 0.789 0.395 0.900 0.567 CB 1.482 31 residues pruned to eliminate duplicates Z: 94 70.116 2.278 0.812 0.624 0.925 0.581 CB 1.695 94 residues pruned to eliminate duplicates Z: 23 50.369 2.304 1.109 0.916 0.955 0.727 CA 1.636 23 residues pruned to eliminate duplicates Z: 23 34.924 2.119 1.122 0.549 0.955 0.864 CB 1.653 23 residues pruned to eliminate duplicates Z: 23 30.820 2.168 0.685 0.877 0.909 0.545 CA 1.437 23 residues pruned to eliminate duplicates Z: 47 37.699 2.268 0.799 0.471 0.891 0.587 CB 1.573 47 residues pruned to eliminate duplicates Z: 23 55.874 2.291 1.203 0.918 0.955 0.545 CA 1.744 23 residues pruned to eliminate duplicates Z: 24 38.388 2.170 0.693 0.938 1.000 0.957 CA 1.515 24 residues pruned to eliminate duplicates Z: 22 33.107 2.237 0.611 0.911 1.000 0.905 CA 1.421 22 residues pruned to eliminate duplicates Z: 29 39.518 2.170 0.885 0.560 0.964 0.643 CB 1.787 29 residues pruned to eliminate duplicates Z: 9 20.844 2.189 0.442 0.897 1.000 0.500 CA 1.671 9 residues pruned to eliminate duplicates Z: 22 39.606 2.341 0.715 0.933 0.952 0.714 CA 1.577 22 residues pruned to eliminate duplicates Z: 32 32.067 2.121 0.888 0.469 0.903 0.677 CA 1.643 32 residues pruned to eliminate duplicates Z: 24 20.155 2.082 0.175 0.907 1.000 0.870 CA 1.221 24 residues pruned to eliminate duplicates Z: 91 61.942 2.235 0.870 0.509 0.944 0.633 CB 1.639 92 residues pruned to eliminate duplicates Z: 58 50.233 2.237 0.923 0.497 0.947 0.614 CB 1.637 57 residues pruned to eliminate duplicates Z: 16 19.736 2.161 0.720 0.483 0.933 0.667 CA 1.494 16 residues pruned to eliminate duplicates Z: 21 33.805 2.322 0.702 0.928 0.950 0.900 CA 1.410 21 residues pruned to eliminate duplicates Z: 25 45.044 2.202 1.135 0.867 0.917 0.250 CB 1.560 25 residues pruned to eliminate duplicates Z: 12 17.252 2.005 0.410 0.870 1.000 0.909 CB 1.343 11 residues pruned to eliminate duplicates Z: 57 44.597 2.247 0.753 0.517 0.893 0.661 CA 1.666 57 residues pruned to eliminate duplicates Z: 21 31.029 2.276 0.626 0.933 1.000 0.750 CA 1.309 21 residues pruned to eliminate duplicates Z: 25 20.595 2.103 0.662 0.386 0.875 0.542 CB 1.553 25 residues pruned to eliminate duplicates Z: 69 53.154 2.256 0.900 0.501 0.897 0.603 CB 1.675 69 residues pruned to eliminate duplicates Z: 74 44.618 2.126 0.722 0.446 0.945 0.548 CB 1.595 89 residues pruned to eliminate duplicates Z: 9 4.373 2.064 0.370 0.440 0.875 0.750 CB 0.665 9 residues pruned to eliminate duplicates Z: 40 33.208 2.217 0.756 0.463 0.897 0.615 CB 1.581 40 residues pruned to eliminate duplicates Z: 11 7.424 1.934 -0.084 0.585 1.000 0.800 CB 1.222 Z: 90 60.791 2.249 0.820 0.528 0.921 0.697 CB 1.662 90 residues pruned to eliminate duplicates Z: 25 8.608 1.698 0.380 0.292 0.875 0.417 CB 1.082 14 residues pruned to eliminate duplicates Z: 6 2.430 1.778 0.517 0.294 0.600 0.400 CB 0.847 Z: 30 44.838 2.296 0.995 0.611 0.931 0.586 CB 1.757 30 residues pruned to eliminate duplicates Z: 76 59.419 2.288 0.860 0.533 0.907 0.640 CA 1.722 75 residues pruned to eliminate duplicates Z: 46 54.281 2.317 1.013 0.519 0.978 0.622 CA 1.742 46 residues pruned to eliminate duplicates Z: 49 37.711 2.272 0.627 0.486 0.917 0.625 CB 1.629 49 residues pruned to eliminate duplicates Z: 26 25.096 2.210 0.653 0.414 0.920 0.480 CB 1.635 26 residues pruned to eliminate duplicates Z: 17 18.684 2.160 0.374 0.902 1.000 0.875 CA 1.123 17 residues pruned to eliminate duplicates Z: 10 15.170 2.015 0.283 0.877 1.000 0.889 CA 1.421 10 residues pruned to eliminate duplicates Z: 20 25.695 2.315 0.599 0.476 0.947 0.579 CA 1.721 20 residues pruned to eliminate duplicates Z: 23 23.339 2.185 0.823 0.512 0.864 0.500 CB 1.429 23 residues pruned to eliminate duplicates Z: 7 6.111 1.778 0.459 0.299 0.833 0.333 C 1.445 6 residues pruned to eliminate duplicates Z: 19 36.739 2.309 0.916 0.942 0.889 0.667 CA 1.528 19 residues pruned to eliminate duplicates Z: 23 31.350 2.141 0.734 0.855 0.955 0.773 CA 1.392 23 residues pruned to eliminate duplicates Z: 21 25.890 2.228 0.529 0.880 0.950 0.700 CA 1.297 21 residues pruned to eliminate duplicates Z: 45 39.324 2.164 0.697 0.575 0.955 0.477 CB 1.573 45 residues pruned to eliminate duplicates Z: 104 64.664 2.271 0.821 0.493 0.942 0.631 CB 1.648 104 residues pruned to eliminate duplicates Z: 15 8.387 1.902 0.710 0.248 0.714 0.286 CB 1.290 Z: 21 30.614 2.312 0.565 0.938 0.950 0.800 CA 1.386 21 residues pruned to eliminate duplicates Z: 12 21.832 2.063 0.732 0.820 1.000 0.455 CB 1.395 12 residues pruned to eliminate duplicates Z: 77 59.646 2.264 0.829 0.520 0.947 0.671 CA 1.709 77 residues pruned to eliminate duplicates Z: 32 43.292 2.229 0.933 0.597 0.968 0.613 CB 1.700 32 residues pruned to eliminate duplicates Z: 14 18.347 2.316 0.322 0.915 1.000 0.846 CA 1.175 15 residues pruned to eliminate duplicates Z: 15 25.226 2.426 0.439 0.923 0.929 0.714 CA 1.461 15 residues pruned to eliminate duplicates Z: 16 30.752 2.217 1.061 0.578 0.933 0.733 CA 1.727 16 residues pruned to eliminate duplicates Z: 24 39.786 2.195 0.722 0.866 0.957 0.696 CA 1.679 24 residues pruned to eliminate duplicates Z: 83 63.749 2.273 0.834 0.552 0.939 0.707 CB 1.710 83 residues pruned to eliminate duplicates Z: 11 20.765 2.133 0.532 0.914 0.900 0.900 CA 1.580 11 residues pruned to eliminate duplicates Z: 10 17.545 2.040 0.730 0.898 0.889 0.556 CB 1.333 10 residues pruned to eliminate duplicates Z: 11 17.338 2.234 0.732 0.649 0.800 0.700 CA 1.542 11 residues pruned to eliminate duplicates Z: 20 22.413 2.223 0.703 0.425 0.895 0.632 CA 1.641 20 residues pruned to eliminate duplicates Z: 18 32.607 2.350 0.733 0.917 0.941 0.824 CA 1.456 18 residues pruned to eliminate duplicates Z: 8 4.367 1.733 -0.046 0.770 1.000 0.714 CB 0.786 Z: 22 17.925 2.085 0.665 0.380 0.857 0.619 CB 1.493 20 residues pruned to eliminate duplicates Z: 43 34.015 2.190 0.778 0.456 0.881 0.452 CB 1.601 43 residues pruned to eliminate duplicates Z: 94 56.124 2.241 0.768 0.469 0.892 0.602 CB 1.699 94 residues pruned to eliminate duplicates Z: 83 56.580 2.268 0.820 0.513 0.878 0.610 CB 1.702 83 residues pruned to eliminate duplicates Z: 78 61.384 2.214 0.848 0.616 0.935 0.558 CB 1.638 78 residues pruned to eliminate duplicates Z: 122 70.007 2.249 0.663 0.583 0.942 0.636 CB 1.668 211 residues pruned to eliminate duplicates Z: 17 21.755 2.204 0.729 0.542 0.812 0.562 CB 1.686 Z: 7 6.528 1.922 -0.072 0.679 1.000 0.833 CB 1.266 Z: 24 30.322 2.135 0.865 0.541 0.913 0.783 CB 1.670 24 residues pruned to eliminate duplicates Z: 9 5.302 1.888 0.092 0.568 1.000 0.625 CB 0.851 9 residues pruned to eliminate duplicates Z: 60 47.022 2.244 0.727 0.495 0.966 0.610 CB 1.644 60 residues pruned to eliminate duplicates Z: 25 23.432 2.141 0.811 0.397 0.833 0.667 CB 1.649 25 residues pruned to eliminate duplicates Z: 18 16.475 2.095 0.440 0.484 0.882 0.647 CB 1.526 18 residues pruned to eliminate duplicates Z: 78 56.224 2.276 0.823 0.503 0.922 0.584 CB 1.670 78 residues pruned to eliminate duplicates Z: 13 20.012 1.969 0.544 0.876 1.000 0.500 CB 1.381 13 residues pruned to eliminate duplicates Z: 56 41.105 2.146 0.766 0.484 0.909 0.564 CA 1.634 56 residues pruned to eliminate duplicates Z: 23 47.701 2.241 1.054 0.896 0.955 0.455 CA 1.658 23 residues pruned to eliminate duplicates Z: 9 24.463 2.195 0.619 0.911 1.000 0.750 CB 1.725 9 residues pruned to eliminate duplicates Z: 7 5.398 1.643 0.560 0.465 0.833 0.667 CA 1.070 3 residues pruned to eliminate duplicates Z: 31 36.814 2.246 0.791 0.625 0.900 0.700 CB 1.651 31 residues pruned to eliminate duplicates Z: 7 5.549 1.962 0.004 0.692 1.000 0.667 CB 0.966 7 residues pruned to eliminate duplicates Z: 35 36.277 2.181 0.903 0.475 0.941 0.588 CA 1.633 17 residues pruned to eliminate duplicates Z: 13 9.236 1.777 1.001 0.472 0.667 0.583 CB 1.158 Z: 15 14.906 1.949 0.562 0.433 0.929 0.500 CB 1.512 13 residues pruned to eliminate duplicates Z: 11 8.543 1.679 0.263 0.798 1.000 0.500 CA 0.982 11 residues pruned to eliminate duplicates Z: 13 18.518 1.944 0.498 0.843 1.000 0.833 CB 1.367 13 residues pruned to eliminate duplicates Z: 10 3.202 1.771 0.076 0.247 0.667 0.556 CB 1.125 Z: 104 64.412 2.250 0.760 0.490 0.981 0.621 CB 1.651 104 residues pruned to eliminate duplicates Z: 6 4.203 1.530 0.224 0.659 0.800 0.800 CB 1.082 6 residues pruned to eliminate duplicates Z: 13 19.507 1.936 0.517 0.898 1.000 0.833 CB 1.372 13 residues pruned to eliminate duplicates Z: 9 14.160 2.064 0.233 0.845 1.000 0.875 CB 1.462 9 residues pruned to eliminate duplicates Z: 9 5.123 1.979 -0.177 0.523 1.000 0.875 CB 1.087 9 residues pruned to eliminate duplicates Z: 20 19.755 2.157 0.664 0.411 0.842 0.526 CB 1.646 20 residues pruned to eliminate duplicates Z: 7 6.412 1.850 -0.044 0.665 0.833 0.833 O 1.525 Z: 33 30.518 2.088 0.830 0.616 0.875 0.656 CB 1.446 33 residues pruned to eliminate duplicates Z: 29 24.179 2.197 0.641 0.486 0.857 0.536 CB 1.500 29 residues pruned to eliminate duplicates Z: 47 44.621 2.235 0.949 0.498 0.891 0.565 CB 1.698 35 residues pruned to eliminate duplicates Z: 48 54.759 2.264 0.892 0.663 0.894 0.489 CA 1.794 55 residues pruned to eliminate duplicates Z: 13 12.759 1.921 0.482 0.764 0.833 0.417 CB 1.228 13 residues pruned to eliminate duplicates Z: 10 14.621 2.272 0.542 0.428 0.889 0.667 CB 1.686 10 residues pruned to eliminate duplicates Z: 11 18.868 2.157 0.502 0.905 1.000 0.800 CB 1.312 11 residues pruned to eliminate duplicates Z: 20 68.523 2.461 1.432 0.959 1.000 0.684 CB 1.801 20 residues pruned to eliminate duplicates Z: 21 45.031 2.268 1.145 0.950 0.950 0.750 CA 1.502 26 residues pruned to eliminate duplicates Z: 13 26.423 2.161 0.917 0.655 1.000 0.833 CA 1.593 13 residues pruned to eliminate duplicates Z: 6 6.726 1.493 0.232 0.865 1.000 0.600 CA 1.199 6 residues pruned to eliminate duplicates Z: 10 15.745 1.993 1.096 0.835 1.000 0.889 CB 0.941 Z: 13 21.913 2.022 0.682 0.817 1.000 0.500 CB 1.412 13 residues pruned to eliminate duplicates Z: 22 33.018 2.192 0.583 0.890 1.000 0.667 CA 1.493 22 residues pruned to eliminate duplicates Z: 20 17.426 1.973 0.417 0.735 0.895 0.579 CB 1.294 20 residues pruned to eliminate duplicates Z: 27 46.830 2.347 0.986 0.598 1.000 0.731 CB 1.794 28 residues pruned to eliminate duplicates Z: 11 15.889 2.024 0.488 0.772 0.900 0.700 CA 1.457 11 residues pruned to eliminate duplicates Z: 12 8.330 1.692 0.807 0.522 0.727 0.636 CB 1.104 9 residues pruned to eliminate duplicates Z: 20 40.099 2.107 1.267 0.948 1.000 0.421 CA 1.330 20 residues pruned to eliminate duplicates Z: 13 11.407 2.086 0.771 0.425 0.750 0.750 CB 1.285 13 residues pruned to eliminate duplicates Z: 20 16.551 1.976 0.580 0.438 0.842 0.632 CB 1.541 20 residues pruned to eliminate duplicates Z: 20 13.413 1.919 1.106 0.367 0.789 0.526 CB 1.113 Z: 7 6.951 2.135 -0.407 0.736 1.000 0.667 O 1.814 Z: 23 35.766 2.196 0.916 0.875 0.909 0.455 CA 1.449 23 residues pruned to eliminate duplicates Z: 40 51.661 2.264 0.954 0.677 0.897 0.282 CB 1.771 40 residues pruned to eliminate duplicates Z: 103 70.355 2.294 0.832 0.525 0.951 0.696 CB 1.701 149 residues pruned to eliminate duplicates Z: 31 33.018 2.135 0.826 0.626 0.933 0.533 CB 1.472 31 residues pruned to eliminate duplicates Z: 7 7.463 1.997 -0.191 0.773 1.000 0.833 C 1.481 7 residues pruned to eliminate duplicates Z: 10 6.996 1.880 -0.169 0.696 1.000 0.667 CB 1.248 9 residues pruned to eliminate duplicates Z: 10 4.080 1.527 0.473 0.268 0.778 0.222 CA 1.012 Z: 21 39.125 2.302 0.898 0.924 0.950 0.750 CA 1.480 21 residues pruned to eliminate duplicates Z: 12 17.860 1.915 0.420 0.798 1.000 0.636 CB 1.527 12 residues pruned to eliminate duplicates Z: 106 53.670 2.154 0.838 0.517 0.819 0.419 CB 1.588 106 residues pruned to eliminate duplicates Z: 14 21.708 2.254 0.695 0.524 0.923 0.692 CA 1.667 16 residues pruned to eliminate duplicates Z: 7 5.559 1.783 0.099 0.592 0.833 0.667 CB 1.273 10 residues pruned to eliminate duplicates Z: 22 42.105 2.178 1.101 0.891 0.905 0.429 CA 1.596 21 residues pruned to eliminate duplicates Z: 57 46.689 2.258 0.741 0.540 0.911 0.607 CB 1.676 77 residues pruned to eliminate duplicates Z: 6 5.425 1.855 -0.112 0.845 1.000 1.000 CB 1.095 6 residues pruned to eliminate duplicates Z: 13 6.185 1.719 0.094 0.407 0.917 0.500 CB 1.142 10 residues pruned to eliminate duplicates Z: 30 27.577 2.124 0.858 0.399 0.897 0.517 CB 1.610 Z: 10 18.445 2.049 0.497 0.882 1.000 0.778 CA 1.450 10 residues pruned to eliminate duplicates Z: 9 10.506 1.874 0.224 0.684 0.875 0.625 N 1.563 Z: 27 27.031 2.132 0.525 0.735 0.962 0.846 CA 1.373 27 residues pruned to eliminate duplicates Z: 42 24.897 2.077 0.573 0.391 0.902 0.512 CB 1.480 33 residues pruned to eliminate duplicates Z: 6 5.347 1.779 -0.138 0.728 1.000 0.800 C 1.271 Z: 58 47.675 2.250 0.738 0.539 0.947 0.649 CB 1.640 97 residues pruned to eliminate duplicates Z: 82 64.592 2.268 0.875 0.607 0.951 0.630 CB 1.603 82 residues pruned to eliminate duplicates Z: 10 19.716 2.110 0.673 0.852 0.889 0.556 CA 1.549 10 residues pruned to eliminate duplicates Z: 104 65.358 2.271 0.881 0.486 0.922 0.650 CB 1.657 104 residues pruned to eliminate duplicates Z: 7 11.543 2.235 -0.145 0.803 1.000 0.833 C 1.892 Z: 45 36.650 2.169 0.807 0.432 0.932 0.636 CB 1.624 44 residues pruned to eliminate duplicates Z: 10 4.475 1.875 -0.387 0.484 1.000 0.444 CB 1.319 4 residues pruned to eliminate duplicates Z: 10 15.214 2.135 0.240 0.879 1.000 0.778 CA 1.390 10 residues pruned to eliminate duplicates Z: 31 41.440 2.233 1.031 0.534 0.933 0.700 CB 1.728 Z: 45 48.934 2.246 0.910 0.503 0.977 0.636 CB 1.755 33 residues pruned to eliminate duplicates Z: 12 16.439 2.397 0.305 0.906 1.000 0.727 CA 1.127 12 residues pruned to eliminate duplicates Z: 13 20.221 1.926 0.864 0.844 0.833 0.500 CB 1.451 13 residues pruned to eliminate duplicates Z: 29 21.100 1.976 0.718 0.474 0.857 0.571 CB 1.407 29 residues pruned to eliminate duplicates Z: 33 28.784 2.221 0.603 0.413 0.938 0.562 CB 1.670 33 residues pruned to eliminate duplicates Z: 35 27.086 2.108 0.615 0.450 0.912 0.618 CB 1.574 35 residues pruned to eliminate duplicates Z: 15 8.707 1.735 0.360 0.529 0.929 0.571 CB 1.032 15 residues pruned to eliminate duplicates Z: 15 17.530 1.803 0.622 0.895 0.857 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 37 48.743 2.239 1.085 0.730 0.833 0.417 CB 1.697 37 residues pruned to eliminate duplicates Z: 13 23.516 2.067 0.642 0.812 0.917 0.750 CB 1.662 13 residues pruned to eliminate duplicates Z: 83 65.661 2.266 0.880 0.591 0.976 0.573 CB 1.599 83 residues pruned to eliminate duplicates Z: 20 26.133 2.238 0.683 0.539 0.947 0.684 CB 1.617 20 residues pruned to eliminate duplicates Z: 50 51.375 2.278 0.831 0.614 0.939 0.612 CB 1.682 50 residues pruned to eliminate duplicates Z: 124 75.287 2.261 0.856 0.541 0.943 0.537 CB 1.648 124 residues pruned to eliminate duplicates Z: 13 18.003 1.856 0.632 0.754 0.917 0.667 O 1.493 13 residues pruned to eliminate duplicates Z: 7 3.065 1.790 -0.256 0.665 0.833 0.667 CB 0.968 6 residues pruned to eliminate duplicates Z: 13 13.882 1.917 0.441 0.850 1.000 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 71 65.397 2.252 0.923 0.635 0.929 0.514 CB 1.713 71 residues pruned to eliminate duplicates Z: 29 26.027 2.071 0.803 0.480 0.929 0.500 CB 1.448 29 residues pruned to eliminate duplicates Z: 10 3.182 1.562 0.649 0.443 0.667 0.444 CB 0.655 Z: 19 20.397 2.253 0.289 0.863 1.000 0.944 CA 1.214 19 residues pruned to eliminate duplicates Z: 15 20.644 2.264 0.532 0.489 1.000 0.643 CA 1.608 15 residues pruned to eliminate duplicates Z: 22 48.455 2.243 1.223 0.950 0.952 0.286 CB 1.535 21 residues pruned to eliminate duplicates Z: 48 25.267 2.098 0.542 0.404 0.830 0.574 CB 1.518 65 residues pruned to eliminate duplicates Z: 35 22.705 2.008 0.728 0.375 0.912 0.588 CB 1.407 35 residues pruned to eliminate duplicates Z: 78 48.923 2.207 0.736 0.493 0.935 0.610 CB 1.567 78 residues pruned to eliminate duplicates Z: 8 7.070 1.694 0.565 0.686 0.857 0.857 O 0.992 Z: 7 5.907 1.794 -0.022 0.711 0.833 0.833 CB 1.362 Z: 13 17.073 2.016 0.918 0.414 0.833 0.583 CB 1.674 13 residues pruned to eliminate duplicates Z: 14 20.912 1.924 0.814 0.820 0.846 0.538 CB 1.488 14 residues pruned to eliminate duplicates Z: 19 24.038 2.267 0.551 0.728 0.889 0.667 CA 1.476 19 residues pruned to eliminate duplicates Z: 11 7.235 1.970 0.331 0.368 0.900 0.600 CA 1.117 11 residues pruned to eliminate duplicates Z: 46 38.110 2.194 0.799 0.540 0.911 0.556 CA 1.519 46 residues pruned to eliminate duplicates Z: 29 32.482 2.150 0.854 0.505 0.929 0.750 CA 1.650 29 residues pruned to eliminate duplicates Z: 35 40.657 2.198 1.070 0.516 0.912 0.706 CB 1.654 35 residues pruned to eliminate duplicates Z: 14 9.066 1.928 0.373 0.414 0.692 0.692 CA 1.502 14 residues pruned to eliminate duplicates Z: 6 10.698 1.940 0.676 0.722 1.000 0.800 CB 1.204 5 residues pruned to eliminate duplicates Z: 25 50.693 2.359 1.117 0.794 0.917 0.625 CA 1.748 25 residues pruned to eliminate duplicates Z: 28 21.835 2.085 0.649 0.505 0.889 0.704 CB 1.367 28 residues pruned to eliminate duplicates Z: 34 19.806 2.099 0.396 0.403 0.848 0.485 CB 1.536 34 residues pruned to eliminate duplicates Z: 15 25.592 2.277 0.635 0.512 1.000 0.643 CA 1.816 15 residues pruned to eliminate duplicates Z: 16 24.213 2.201 0.982 0.456 0.867 0.733 CA 1.731 16 residues pruned to eliminate duplicates Z: 9 3.900 1.720 0.093 0.286 0.875 0.625 CB 1.066 Z: 39 36.554 2.231 0.615 0.542 0.974 0.605 CA 1.622 39 residues pruned to eliminate duplicates Z: 6 3.992 1.190 0.817 0.591 0.800 0.600 CA 0.946 Z: 13 21.399 1.970 0.874 0.873 0.917 0.333 CB 1.329 13 residues pruned to eliminate duplicates Z: 45 40.648 2.228 0.846 0.461 0.932 0.636 CB 1.664 45 residues pruned to eliminate duplicates Z: 7 2.428 1.411 0.291 0.349 0.833 0.500 CB 0.770 Z: 19 14.028 1.874 0.749 0.377 0.778 0.444 CA 1.480 19 residues pruned to eliminate duplicates Z: 6 6.967 1.668 0.965 0.637 0.800 0.800 N 1.045 Z: 15 19.452 2.155 0.651 0.456 0.929 0.571 CA 1.647 15 residues pruned to eliminate duplicates Z: 23 16.310 1.961 0.614 0.389 0.909 0.455 CB 1.360 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 48 56.884 2.340 0.803 0.669 1.000 0.723 CA 1.683 48 residues pruned to eliminate duplicates Z: 48 53.679 2.328 0.753 0.647 0.936 0.596 CA 1.787 48 residues pruned to eliminate duplicates Z: 52 51.068 2.303 0.765 0.586 0.922 0.549 CA 1.757 52 residues pruned to eliminate duplicates Z: 29 38.234 2.207 0.894 0.721 0.857 0.607 CA 1.652 29 residues pruned to eliminate duplicates Z: 49 49.816 2.323 0.768 0.599 0.917 0.583 CA 1.738 49 residues pruned to eliminate duplicates Z: 61 55.650 2.297 0.753 0.632 0.967 0.567 CB 1.631 61 residues pruned to eliminate duplicates Z: 26 43.769 2.305 1.109 0.761 0.880 0.560 CA 1.623 26 residues pruned to eliminate duplicates Z: 49 54.186 2.350 0.824 0.634 0.917 0.583 CA 1.756 49 residues pruned to eliminate duplicates Z: 81 60.468 2.301 0.762 0.586 0.925 0.625 CB 1.660 81 residues pruned to eliminate duplicates Z: 50 50.861 2.361 0.792 0.598 0.898 0.673 CA 1.741 50 residues pruned to eliminate duplicates Z: 63 53.080 2.243 0.691 0.615 0.968 0.532 CB 1.647 63 residues pruned to eliminate duplicates Z: 48 54.021 2.373 0.806 0.634 0.936 0.638 CA 1.733 48 residues pruned to eliminate duplicates Z: 80 64.012 2.301 0.839 0.591 0.924 0.544 CB 1.688 80 residues pruned to eliminate duplicates Z: 82 62.469 2.277 0.841 0.565 0.938 0.580 CB 1.657 82 residues pruned to eliminate duplicates Z: 76 59.047 2.245 0.855 0.588 0.907 0.547 CB 1.660 75 residues pruned to eliminate duplicates Z: 22 53.346 2.375 1.188 0.886 0.952 0.476 CA 1.698 22 residues pruned to eliminate duplicates Z: 91 63.383 2.272 0.864 0.552 0.889 0.433 CB 1.688 51 residues pruned to eliminate duplicates Z: 13 28.558 1.987 1.050 0.839 1.000 0.667 N 1.512 13 residues pruned to eliminate duplicates Z: 62 55.865 2.281 0.806 0.610 0.967 0.443 CB 1.616 62 residues pruned to eliminate duplicates Z: 42 51.101 2.275 0.977 0.674 0.902 0.512 CA 1.674 42 residues pruned to eliminate duplicates Z: 48 60.533 2.382 0.948 0.614 0.957 0.362 CB 1.783 48 residues pruned to eliminate duplicates Z: 50 57.896 2.336 0.995 0.600 0.898 0.490 CA 1.797 50 residues pruned to eliminate duplicates Z: 62 54.693 2.209 0.854 0.588 0.967 0.475 CB 1.625 62 residues pruned to eliminate duplicates Z: 79 64.144 2.322 0.775 0.597 0.936 0.564 CB 1.716 79 residues pruned to eliminate duplicates Z: 61 45.965 2.219 0.710 0.610 0.867 0.583 CB 1.625 61 residues pruned to eliminate duplicates Z: 54 46.208 2.265 0.774 0.568 0.887 0.472 CB 1.667 54 residues pruned to eliminate duplicates Z: 82 59.843 2.281 0.826 0.584 0.889 0.519 CB 1.657 82 residues pruned to eliminate duplicates Z: 50 52.427 2.302 0.880 0.601 0.918 0.490 CB 1.712 50 residues pruned to eliminate duplicates Z: 47 60.973 2.346 0.943 0.625 1.000 0.500 CA 1.753 47 residues pruned to eliminate duplicates Z: 65 39.943 2.150 0.690 0.548 0.828 0.531 CB 1.584 65 residues pruned to eliminate duplicates Z: 50 53.989 2.330 0.809 0.589 0.959 0.490 CB 1.752 50 residues pruned to eliminate duplicates Z: 37 60.853 2.373 1.009 0.715 0.944 0.417 CA 1.854 37 residues pruned to eliminate duplicates Z: 26 22.922 2.231 0.479 0.440 0.880 0.480 CA 1.680 26 residues pruned to eliminate duplicates Z: 62 55.894 2.256 0.809 0.604 0.967 0.525 CB 1.642 62 residues pruned to eliminate duplicates Z: 67 64.053 2.282 0.898 0.648 0.924 0.606 CB 1.716 67 residues pruned to eliminate duplicates Z: 69 64.942 2.304 0.893 0.641 0.912 0.662 CB 1.736 69 residues pruned to eliminate duplicates Z: 52 54.977 2.227 0.898 0.688 0.902 0.490 CB 1.701 52 residues pruned to eliminate duplicates Z: 19 19.679 2.021 0.681 0.690 0.889 0.611 CB 1.290 19 residues pruned to eliminate duplicates Z: 46 36.975 2.193 0.798 0.479 0.844 0.556 CB 1.692 46 residues pruned to eliminate duplicates Z: 63 54.882 2.258 0.889 0.638 0.903 0.500 CB 1.589 63 residues pruned to eliminate duplicates Z: 58 46.540 2.188 0.769 0.544 0.965 0.632 CB 1.581 44 residues pruned to eliminate duplicates Z: 12 18.493 2.027 0.474 0.879 1.000 0.909 CB 1.354 12 residues pruned to eliminate duplicates Z: 46 38.786 2.231 0.696 0.501 0.867 0.533 CB 1.762 46 residues pruned to eliminate duplicates Z: 32 33.874 2.221 0.819 0.584 0.935 0.581 CB 1.484 32 residues pruned to eliminate duplicates Z: 33 36.291 2.231 0.869 0.569 0.906 0.531 CB 1.587 33 residues pruned to eliminate duplicates Z: 33 34.676 2.243 0.859 0.559 0.906 0.500 CB 1.532 33 residues pruned to eliminate duplicates Z: 32 37.049 2.253 0.777 0.592 0.935 0.548 CB 1.627 32 residues pruned to eliminate duplicates Z: 33 31.878 2.204 0.913 0.540 0.844 0.656 CB 1.523 33 residues pruned to eliminate duplicates Z: 81 59.465 2.265 0.924 0.586 0.863 0.425 CB 1.630 81 residues pruned to eliminate duplicates Z: 31 35.150 2.245 0.839 0.593 0.900 0.733 CB 1.580 31 residues pruned to eliminate duplicates Z: 33 32.804 2.202 0.726 0.587 0.938 0.625 CB 1.497 33 residues pruned to eliminate duplicates Z: 51 44.309 2.239 0.838 0.501 0.900 0.680 CB 1.691 48 residues pruned to eliminate duplicates Z: 6 10.001 1.814 0.725 0.676 1.000 0.400 CB 1.216 6 residues pruned to eliminate duplicates Z: 31 38.089 2.281 0.879 0.625 0.933 0.733 CB 1.546 31 residues pruned to eliminate duplicates Z: 21 29.749 2.342 0.862 0.479 0.900 0.550 CB 1.732 21 residues pruned to eliminate duplicates Z: 83 69.927 2.279 0.953 0.601 0.976 0.561 CB 1.614 83 residues pruned to eliminate duplicates Z: 20 32.090 2.361 0.958 0.468 0.947 0.684 CA 1.736 20 residues pruned to eliminate duplicates Z: 65 51.188 2.218 0.883 0.471 0.906 0.625 CB 1.740 48 residues pruned to eliminate duplicates Z: 7 6.223 1.659 1.331 0.204 0.667 0.167 C 1.399 Z: 9 7.365 1.733 0.526 0.361 0.875 0.625 CA 1.307 7 residues pruned to eliminate duplicates Z: 6 6.006 1.726 0.825 0.388 1.000 0.600 CA 0.961 6 residues pruned to eliminate duplicates Z: 108 77.126 2.271 0.900 0.587 0.963 0.626 CB 1.651 117 residues pruned to eliminate duplicates Z: 47 45.414 2.252 0.883 0.534 0.935 0.609 CB 1.634 47 residues pruned to eliminate duplicates Z: 106 79.675 2.286 0.933 0.586 0.971 0.638 CB 1.668 106 residues pruned to eliminate duplicates Z: 109 70.452 2.261 0.808 0.583 0.944 0.620 CB 1.620 109 residues pruned to eliminate duplicates Z: 47 45.192 2.236 0.770 0.524 0.957 0.696 CB 1.719 47 residues pruned to eliminate duplicates Z: 25 24.177 2.077 0.632 0.444 0.958 0.542 CB 1.610 25 residues pruned to eliminate duplicates Z: 53 48.033 2.151 0.892 0.491 0.981 0.654 CA 1.682 74 residues pruned to eliminate duplicates Z: 6 3.005 1.466 0.350 0.487 1.000 0.600 N 0.688 6 residues pruned to eliminate duplicates Z: 11 21.702 2.215 1.021 0.643 0.900 0.700 CA 1.490 11 residues pruned to eliminate duplicates Z: 35 27.563 2.048 0.828 0.402 0.882 0.500 CB 1.587 35 residues pruned to eliminate duplicates Z: 31 23.769 2.084 0.608 0.452 0.900 0.567 CB 1.511 31 residues pruned to eliminate duplicates Z: 62 47.910 2.204 0.791 0.557 0.967 0.754 CB 1.521 62 residues pruned to eliminate duplicates Z: 25 25.125 2.060 0.883 0.468 0.833 0.667 CB 1.640 25 residues pruned to eliminate duplicates Z: 28 37.250 2.179 0.984 0.505 0.963 0.667 CA 1.713 28 residues pruned to eliminate duplicates Z: 32 32.689 2.140 0.871 0.485 0.935 0.742 CB 1.591 32 residues pruned to eliminate duplicates Z: 77 54.366 2.222 0.775 0.536 0.961 0.632 CB 1.589 77 residues pruned to eliminate duplicates Z: 40 32.893 2.172 0.709 0.478 0.923 0.615 CB 1.571 40 residues pruned to eliminate duplicates Z: 54 43.630 2.162 0.875 0.531 0.887 0.547 CB 1.617 54 residues pruned to eliminate duplicates Z: 48 41.295 2.164 0.862 0.440 0.957 0.596 CB 1.660 48 residues pruned to eliminate duplicates Z: 18 23.094 2.130 0.965 0.499 0.941 0.765 CB 1.423 18 residues pruned to eliminate duplicates Z: 25 48.875 2.343 1.111 0.641 1.000 0.833 CB 1.769 25 residues pruned to eliminate duplicates Z: 26 29.253 2.101 0.802 0.548 0.960 0.720 CB 1.536 26 residues pruned to eliminate duplicates Z: 26 26.707 2.162 0.792 0.426 0.920 0.560 CB 1.618 26 residues pruned to eliminate duplicates Z: 25 42.603 2.325 0.960 0.575 1.000 0.833 CB 1.775 25 residues pruned to eliminate duplicates Z: 47 45.894 2.240 0.932 0.479 0.913 0.609 CB 1.749 47 residues pruned to eliminate duplicates Z: 40 35.128 2.188 0.764 0.436 0.923 0.744 CB 1.686 40 residues pruned to eliminate duplicates Z: 50 44.111 2.170 0.919 0.489 0.918 0.592 CB 1.667 50 residues pruned to eliminate duplicates Z: 21 28.539 2.164 0.950 0.482 1.000 0.750 CB 1.540 21 residues pruned to eliminate duplicates Z: 94 74.722 2.266 0.912 0.628 0.957 0.495 CB 1.656 94 residues pruned to eliminate duplicates Z: 33 30.292 2.060 0.886 0.413 0.906 0.656 CB 1.666 33 residues pruned to eliminate duplicates Z: 50 45.658 2.188 0.896 0.492 0.939 0.673 CB 1.689 50 residues pruned to eliminate duplicates Z: 21 21.725 2.143 0.604 0.416 0.950 0.600 CB 1.624 Z: 7 5.089 1.649 0.993 0.305 0.667 0.500 N 1.177 7 residues pruned to eliminate duplicates Z: 16 24.018 2.214 0.779 0.499 0.933 0.667 CA 1.688 16 residues pruned to eliminate duplicates Z: 6 8.073 1.897 0.821 0.435 0.800 0.600 CA 1.397 6 residues pruned to eliminate duplicates Z: 79 60.548 2.211 0.935 0.561 0.949 0.718 CB 1.592 100 residues pruned to eliminate duplicates Z: 14 32.113 2.421 1.034 0.503 1.000 0.846 CA 1.803 Z: 6 7.498 1.782 0.958 0.421 1.000 0.400 CA 1.044 6 residues pruned to eliminate duplicates Z: 15 31.005 2.296 0.837 0.567 1.000 0.643 CA 1.841 15 residues pruned to eliminate duplicates Z: 21 23.958 2.222 0.403 0.921 1.000 0.900 CA 1.210 21 residues pruned to eliminate duplicates Z: 64 44.173 2.236 0.591 0.614 0.937 0.667 CA 1.500 67 residues pruned to eliminate duplicates Z: 14 26.569 2.485 0.435 0.904 1.000 0.769 CA 1.472 14 residues pruned to eliminate duplicates Z: 54 44.903 2.240 0.728 0.606 0.962 0.566 CB 1.497 49 residues pruned to eliminate duplicates Z: 25 24.767 2.076 0.541 0.868 0.958 0.833 CA 1.206 25 residues pruned to eliminate duplicates Z: 49 48.144 2.262 0.820 0.619 0.958 0.604 CB 1.574 52 residues pruned to eliminate duplicates Z: 21 37.827 2.287 0.778 0.925 0.950 0.600 CB 1.537 21 residues pruned to eliminate duplicates Z: 51 52.845 2.303 0.922 0.620 0.960 0.560 CA 1.570 51 residues pruned to eliminate duplicates Z: 21 34.611 2.271 0.693 0.940 0.950 0.550 CA 1.472 21 residues pruned to eliminate duplicates Z: 78 64.014 2.297 0.842 0.629 0.948 0.636 CA 1.611 78 residues pruned to eliminate duplicates Z: 50 52.477 2.316 0.969 0.626 0.939 0.592 CA 1.556 51 residues pruned to eliminate duplicates Z: 15 39.332 2.457 0.959 0.936 0.929 0.357 CA 1.637 15 residues pruned to eliminate duplicates Z: 126 72.928 2.254 0.897 0.532 0.888 0.592 CB 1.665 135 residues pruned to eliminate duplicates Z: 125 78.010 2.272 0.833 0.565 0.944 0.573 CB 1.674 125 residues pruned to eliminate duplicates Z: 126 70.114 2.217 0.871 0.515 0.920 0.576 CA 1.618 124 residues pruned to eliminate duplicates Z: 11 22.156 2.253 0.496 0.713 1.000 0.700 CA 1.715 11 residues pruned to eliminate duplicates Z: 30 28.708 2.224 0.672 0.403 1.000 0.586 CA 1.588 30 residues pruned to eliminate duplicates Z: 58 40.121 2.174 0.888 0.423 0.877 0.526 CB 1.599 58 residues pruned to eliminate duplicates Z: 25 29.613 2.237 0.745 0.426 1.000 0.708 CB 1.672 25 residues pruned to eliminate duplicates Z: 87 58.153 2.257 0.831 0.481 0.930 0.616 CB 1.663 87 residues pruned to eliminate duplicates Z: 28 27.237 2.268 0.754 0.427 0.889 0.519 CB 1.599 28 residues pruned to eliminate duplicates Z: 61 42.074 2.173 0.784 0.440 0.917 0.600 CB 1.626 61 residues pruned to eliminate duplicates Z: 28 33.093 2.262 0.869 0.431 1.000 0.556 CB 1.617 28 residues pruned to eliminate duplicates Z: 61 49.090 2.262 0.805 0.484 0.950 0.633 CA 1.660 61 residues pruned to eliminate duplicates Z: 30 25.856 2.211 0.924 0.370 0.862 0.483 CB 1.504 30 residues pruned to eliminate duplicates Z: 28 28.741 2.286 0.662 0.477 0.926 0.630 CB 1.609 28 residues pruned to eliminate duplicates Z: 25 27.920 2.247 0.685 0.467 0.917 0.583 CB 1.699 25 residues pruned to eliminate duplicates Z: 59 46.472 2.257 0.756 0.486 0.948 0.569 CB 1.647 59 residues pruned to eliminate duplicates Z: 23 22.072 2.241 0.579 0.459 0.864 0.545 CB 1.606 23 residues pruned to eliminate duplicates Z: 27 27.305 2.284 0.537 0.447 0.962 0.615 CB 1.675 27 residues pruned to eliminate duplicates Z: 29 27.815 2.263 0.584 0.455 0.964 0.607 CB 1.592 29 residues pruned to eliminate duplicates Z: 11 13.267 2.069 0.683 0.360 1.000 0.300 CB 1.400 11 residues pruned to eliminate duplicates Z: 104 66.760 2.275 0.855 0.504 0.922 0.660 CB 1.683 105 residues pruned to eliminate duplicates Z: 7 4.183 1.733 0.229 0.316 1.000 0.333 CB 0.982 7 residues pruned to eliminate duplicates Z: 30 24.829 2.228 0.523 0.410 0.931 0.552 CB 1.603 30 residues pruned to eliminate duplicates Z: 29 25.678 2.201 0.683 0.448 0.929 0.536 CB 1.487 29 residues pruned to eliminate duplicates Z: 58 45.851 2.259 0.745 0.493 0.912 0.579 CB 1.700 58 residues pruned to eliminate duplicates Z: 67 48.363 2.176 0.785 0.477 0.939 0.606 CA 1.670 67 residues pruned to eliminate duplicates Z: 31 41.711 2.321 0.774 0.618 0.933 0.700 CB 1.772 31 residues pruned to eliminate duplicates Z: 33 39.838 2.257 0.868 0.544 0.938 0.656 CB 1.707 33 residues pruned to eliminate duplicates Z: 78 60.711 2.310 0.858 0.537 0.909 0.662 CB 1.711 78 residues pruned to eliminate duplicates Z: 106 68.200 2.271 0.845 0.494 0.943 0.610 CB 1.694 106 residues pruned to eliminate duplicates Z: 14 15.815 1.936 0.260 0.748 1.000 0.769 CA 1.441 14 residues pruned to eliminate duplicates Z: 61 44.828 2.210 0.691 0.493 0.950 0.617 CB 1.641 61 residues pruned to eliminate duplicates Z: 58 45.911 2.284 0.746 0.508 0.895 0.561 CB 1.690 58 residues pruned to eliminate duplicates Z: 51 42.899 2.268 0.702 0.481 0.960 0.600 CB 1.667 51 residues pruned to eliminate duplicates Z: 102 69.867 2.280 0.965 0.486 0.921 0.604 CB 1.709 102 residues pruned to eliminate duplicates Z: 29 41.317 2.294 0.939 0.608 0.964 0.679 CA 1.644 29 residues pruned to eliminate duplicates Z: 104 64.267 2.267 0.826 0.482 0.932 0.592 CB 1.671 104 residues pruned to eliminate duplicates Z: 95 67.564 2.262 0.888 0.599 0.926 0.489 CB 1.604 95 residues pruned to eliminate duplicates Z: 58 44.071 2.280 0.722 0.490 0.930 0.649 CB 1.615 58 residues pruned to eliminate duplicates Z: 65 50.148 2.207 0.791 0.524 0.906 0.641 CB 1.708 65 residues pruned to eliminate duplicates Z: 77 68.224 2.317 0.882 0.567 0.947 0.737 CB 1.775 75 residues pruned to eliminate duplicates Z: 6 6.346 2.052 0.427 0.422 1.000 0.200 CA 1.052 6 residues pruned to eliminate duplicates Z: 33 41.392 2.275 0.885 0.583 0.938 0.719 CB 1.681 33 residues pruned to eliminate duplicates Z: 83 62.962 2.302 0.783 0.548 0.963 0.695 CB 1.677 83 residues pruned to eliminate duplicates Z: 78 63.158 2.283 0.897 0.513 0.935 0.649 CB 1.755 78 residues pruned to eliminate duplicates Z: 6 4.454 1.500 0.810 0.246 1.000 0.200 CB 0.984 Z: 7 9.074 1.687 1.465 0.335 1.000 0.667 CA 1.067 Z: 6 8.403 1.615 0.902 0.436 1.000 0.400 CA 1.307 Z: 8 5.693 1.771 0.790 0.477 1.000 0.429 CA 0.695 14 residues pruned to eliminate duplicates Z: 46 49.549 2.296 1.038 0.490 0.911 0.644 CA 1.751 46 residues pruned to eliminate duplicates Z: 46 47.907 2.307 0.893 0.507 0.933 0.711 CB 1.740 46 residues pruned to eliminate duplicates Z: 77 56.389 2.236 0.794 0.497 0.921 0.618 CB 1.756 90 residues pruned to eliminate duplicates Z: 60 55.202 2.274 0.790 0.585 0.949 0.661 CB 1.714 60 residues pruned to eliminate duplicates Z: 17 24.585 2.275 0.833 0.434 0.938 0.750 CB 1.684 17 residues pruned to eliminate duplicates Z: 77 63.890 2.300 0.943 0.539 0.934 0.645 CB 1.690 77 residues pruned to eliminate duplicates Z: 27 40.856 2.391 0.914 0.502 0.962 0.654 CA 1.816 27 residues pruned to eliminate duplicates Z: 80 60.293 2.243 0.865 0.519 0.911 0.620 CA 1.746 80 residues pruned to eliminate duplicates Z: 33 35.220 2.112 0.944 0.537 0.938 0.625 CB 1.560 33 residues pruned to eliminate duplicates Z: 28 37.316 2.250 0.946 0.564 0.926 0.630 CB 1.664 28 residues pruned to eliminate duplicates Z: 26 34.290 2.319 0.746 0.499 0.960 0.640 CB 1.766 26 residues pruned to eliminate duplicates Z: 102 67.803 2.309 0.828 0.499 0.950 0.634 CB 1.683 102 residues pruned to eliminate duplicates Z: 46 53.174 2.298 1.033 0.524 0.956 0.689 CA 1.735 47 residues pruned to eliminate duplicates Z: 6 6.077 1.961 0.800 0.476 1.000 0.800 CB 0.789 6 residues pruned to eliminate duplicates Z: 63 55.168 2.274 0.853 0.545 0.952 0.597 CB 1.671 63 residues pruned to eliminate duplicates Z: 32 31.798 2.205 0.844 0.513 0.871 0.581 CB 1.592 32 residues pruned to eliminate duplicates Z: 32 35.861 2.204 0.918 0.509 0.935 0.548 CB 1.614 32 residues pruned to eliminate duplicates Z: 104 69.205 2.276 0.891 0.481 0.961 0.524 CB 1.680 104 residues pruned to eliminate duplicates Z: 58 57.139 2.293 0.849 0.584 0.947 0.596 CB 1.737 58 residues pruned to eliminate duplicates Z: 76 64.326 2.286 0.948 0.538 0.947 0.627 CB 1.697 76 residues pruned to eliminate duplicates Z: 105 57.696 2.263 0.777 0.438 0.894 0.567 CB 1.677 105 residues pruned to eliminate duplicates Z: 47 44.846 2.274 0.873 0.480 0.935 0.717 CA 1.695 47 residues pruned to eliminate duplicates Z: 86 67.858 2.288 0.938 0.533 0.953 0.624 CB 1.686 86 residues pruned to eliminate duplicates Z: 89 60.027 2.256 0.797 0.514 0.943 0.636 CB 1.650 89 residues pruned to eliminate duplicates Z: 89 54.373 2.230 0.764 0.491 0.943 0.614 CB 1.576 89 residues pruned to eliminate duplicates Z: 48 46.822 2.252 0.909 0.516 0.915 0.574 CB 1.709 48 residues pruned to eliminate duplicates Z: 76 56.135 2.297 0.789 0.504 0.933 0.627 CB 1.683 76 residues pruned to eliminate duplicates Z: 26 21.412 2.104 0.694 0.391 0.880 0.600 CB 1.533 26 residues pruned to eliminate duplicates Z: 33 30.145 2.108 0.963 0.421 0.875 0.656 CB 1.598 33 residues pruned to eliminate duplicates Z: 31 32.341 2.143 1.062 0.429 0.900 0.633 CB 1.598 31 residues pruned to eliminate duplicates Z: 105 66.263 2.271 0.841 0.484 0.942 0.567 CB 1.676 105 residues pruned to eliminate duplicates Z: 104 63.761 2.276 0.776 0.490 0.951 0.641 CB 1.650 104 residues pruned to eliminate duplicates Z: 27 28.935 2.243 0.751 0.466 0.923 0.538 CB 1.620 27 residues pruned to eliminate duplicates Z: 70 52.249 2.275 0.856 0.456 0.928 0.478 CB 1.679 70 residues pruned to eliminate duplicates Z: 47 39.601 2.228 0.934 0.414 0.913 0.609 CB 1.624 47 residues pruned to eliminate duplicates Z: 79 44.994 2.172 0.644 0.491 0.923 0.641 CB 1.559 79 residues pruned to eliminate duplicates Z: 105 59.861 2.252 0.782 0.472 0.923 0.606 CB 1.629 105 residues pruned to eliminate duplicates Z: 70 54.324 2.240 0.943 0.491 0.899 0.623 CB 1.686 70 residues pruned to eliminate duplicates Z: 47 45.616 2.277 0.877 0.504 0.957 0.674 CB 1.638 47 residues pruned to eliminate duplicates Z: 103 62.989 2.289 0.813 0.476 0.941 0.598 CB 1.636 103 residues pruned to eliminate duplicates Z: 35 37.138 2.207 1.048 0.473 0.882 0.588 CB 1.641 35 residues pruned to eliminate duplicates Z: 46 46.990 2.325 0.991 0.487 0.911 0.600 CB 1.682 46 residues pruned to eliminate duplicates Z: 59 55.202 2.263 0.927 0.606 0.914 0.517 CB 1.644 59 residues pruned to eliminate duplicates Z: 68 46.231 2.227 0.713 0.518 0.910 0.552 CB 1.597 68 residues pruned to eliminate duplicates Z: 55 53.145 2.207 1.011 0.598 0.907 0.537 CB 1.636 55 residues pruned to eliminate duplicates Z: 104 65.078 2.220 0.856 0.505 0.951 0.631 CB 1.629 118 residues pruned to eliminate duplicates Z: 63 64.434 2.270 1.009 0.620 0.984 0.452 CB 1.629 63 residues pruned to eliminate duplicates Z: 58 49.511 2.221 0.890 0.557 0.912 0.474 CB 1.619 58 residues pruned to eliminate duplicates Z: 53 50.418 2.285 0.854 0.582 0.904 0.423 CB 1.688 53 residues pruned to eliminate duplicates Z: 36 27.846 2.155 0.584 0.468 0.914 0.571 CB 1.558 36 residues pruned to eliminate duplicates 229 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 66 D: 76 E: 25 F: 44 CC for partial structure against native data = 36.95 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.818, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.832, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.846, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.850, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.857, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.858, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.858, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1838 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 360 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 44.348 2.375 0.707 0.931 1.000 0.857 CA 1.668 B: 91 68.108 2.271 0.865 0.612 0.956 0.622 CA 1.595 C: 23 49.035 2.321 0.865 0.930 1.000 0.636 CA 1.689 22 residues pruned to eliminate duplicates D: 21 45.482 2.468 0.721 0.942 0.950 0.850 CA 1.748 21 residues pruned to eliminate duplicates E: 21 56.920 2.495 0.955 0.942 1.000 0.850 CA 1.809 22 residues pruned to eliminate duplicates F: 48 42.389 2.281 0.748 0.446 0.957 0.574 CB 1.711 12 residues pruned to eliminate duplicates G: 24 36.239 2.169 1.065 0.512 0.957 0.696 CB 1.744 H: 22 56.458 2.397 0.992 0.954 0.952 0.857 CA 1.864 21 residues pruned to eliminate duplicates I: 14 39.068 2.548 0.731 0.927 1.000 0.769 CA 1.721 14 residues pruned to eliminate duplicates J: 10 20.310 2.083 0.596 0.847 1.000 0.778 CA 1.512 10 residues pruned to eliminate duplicates K: 8 21.657 2.382 0.395 0.878 1.000 0.714 CB 1.787 8 residues pruned to eliminate duplicates L: 41 40.318 2.200 0.764 0.573 0.925 0.625 CB 1.655 9 residues pruned to eliminate duplicates M: 11 16.083 2.059 0.223 0.908 1.000 0.900 CB 1.434 10 residues pruned to eliminate duplicates N: 22 46.402 2.391 0.831 0.911 1.000 0.810 CA 1.640 22 residues pruned to eliminate duplicates O: 13 26.729 2.182 0.972 0.834 0.833 0.583 CA 1.613 13 residues pruned to eliminate duplicates P: 9 20.891 2.250 0.418 0.887 1.000 0.750 CA 1.670 9 residues pruned to eliminate duplicates Q: 23 48.579 2.322 0.831 0.938 1.000 0.864 CA 1.695 23 residues pruned to eliminate duplicates R: 22 34.632 2.320 0.789 0.875 0.952 0.762 CA 1.390 22 residues pruned to eliminate duplicates S: 9 18.932 2.196 0.717 0.725 0.875 0.500 CA 1.656 T: 12 33.754 2.279 1.061 0.770 1.000 0.727 CA 1.705 12 residues pruned to eliminate duplicates U: 23 37.363 2.224 0.814 0.903 0.955 0.636 CA 1.474 23 residues pruned to eliminate duplicates V: 22 32.442 2.320 0.568 0.938 0.952 0.905 CA 1.421 22 residues pruned to eliminate duplicates W: 56 43.484 2.233 0.669 0.558 0.945 0.673 CB 1.573 56 residues pruned to eliminate duplicates X: 39 33.411 2.339 0.735 0.408 0.868 0.579 CB 1.694 39 residues pruned to eliminate duplicates Y: 14 19.955 2.195 0.700 0.488 0.923 0.615 CB 1.626 Z: 19 41.868 2.310 0.982 0.932 1.000 0.556 CA 1.505 19 residues pruned to eliminate duplicates Z: 41 35.936 2.139 0.889 0.489 0.950 0.625 CB 1.497 41 residues pruned to eliminate duplicates Z: 14 25.316 2.025 1.163 0.568 0.923 0.692 CB 1.626 14 residues pruned to eliminate duplicates Z: 16 16.658 2.027 0.528 0.446 0.867 0.467 CB 1.692 16 residues pruned to eliminate duplicates Z: 22 52.789 2.408 0.914 0.948 0.952 0.762 CA 1.813 22 residues pruned to eliminate duplicates Z: 22 41.282 2.327 0.861 0.915 0.952 0.429 CA 1.544 24 residues pruned to eliminate duplicates Z: 22 51.210 2.402 0.895 0.946 0.952 0.714 CA 1.782 22 residues pruned to eliminate duplicates Z: 23 50.923 2.319 1.089 0.902 0.955 0.727 CA 1.675 23 residues pruned to eliminate duplicates Z: 25 31.866 2.180 0.603 0.844 0.917 0.708 CA 1.511 25 residues pruned to eliminate duplicates Z: 59 43.372 2.208 0.694 0.563 0.931 0.690 CB 1.539 58 residues pruned to eliminate duplicates Z: 22 48.864 2.396 0.933 0.931 0.952 0.857 CA 1.690 22 residues pruned to eliminate duplicates Z: 103 68.064 2.270 0.777 0.515 0.961 0.637 CB 1.713 104 residues pruned to eliminate duplicates Z: 28 31.853 2.197 0.918 0.473 0.889 0.593 CB 1.682 28 residues pruned to eliminate duplicates Z: 23 57.720 2.335 1.084 0.927 1.000 0.591 CA 1.772 23 residues pruned to eliminate duplicates Z: 13 23.252 2.035 0.689 0.833 0.917 0.750 CB 1.599 13 residues pruned to eliminate duplicates Z: 9 21.921 2.242 0.590 0.886 1.000 0.625 CA 1.569 9 residues pruned to eliminate duplicates Z: 21 66.908 2.449 1.362 0.948 0.950 0.300 CA 1.880 22 residues pruned to eliminate duplicates Z: 24 19.216 2.006 0.944 0.429 0.826 0.522 CB 1.338 24 residues pruned to eliminate duplicates Z: 20 43.783 2.365 1.162 0.917 0.842 0.368 CB 1.646 20 residues pruned to eliminate duplicates Z: 15 23.918 2.329 0.377 0.925 1.000 0.786 CA 1.399 15 residues pruned to eliminate duplicates Z: 11 18.432 1.924 0.770 0.885 0.900 0.300 CA 1.374 9 residues pruned to eliminate duplicates Z: 22 43.086 2.331 0.674 0.937 0.952 0.714 CA 1.760 22 residues pruned to eliminate duplicates Z: 30 24.571 1.988 0.861 0.416 0.862 0.690 CB 1.563 25 residues pruned to eliminate duplicates Z: 8 26.939 2.367 0.701 0.896 1.000 0.714 CB 1.812 8 residues pruned to eliminate duplicates Z: 108 68.157 2.256 0.826 0.563 0.953 0.551 CB 1.579 95 residues pruned to eliminate duplicates Z: 21 52.915 2.377 1.187 0.945 0.950 0.650 CA 1.658 22 residues pruned to eliminate duplicates Z: 85 62.270 2.281 0.849 0.536 0.917 0.655 CB 1.696 85 residues pruned to eliminate duplicates Z: 10 20.392 2.176 0.608 0.882 1.000 0.667 CA 1.406 10 residues pruned to eliminate duplicates Z: 9 16.669 2.096 0.246 0.875 1.000 1.000 CB 1.642 9 residues pruned to eliminate duplicates Z: 47 41.821 2.318 0.719 0.482 0.913 0.674 CB 1.726 47 residues pruned to eliminate duplicates Z: 125 81.439 2.299 0.933 0.555 0.935 0.556 CB 1.668 123 residues pruned to eliminate duplicates Z: 12 19.141 2.160 0.336 0.883 1.000 0.818 CA 1.447 12 residues pruned to eliminate duplicates Z: 23 15.881 1.860 0.739 0.397 0.909 0.500 CB 1.284 23 residues pruned to eliminate duplicates Z: 48 46.590 2.302 0.940 0.477 0.915 0.574 CB 1.703 48 residues pruned to eliminate duplicates Z: 22 40.624 2.299 0.901 0.922 0.905 0.381 CA 1.576 22 residues pruned to eliminate duplicates Z: 83 62.285 2.301 0.730 0.599 0.939 0.549 CB 1.674 83 residues pruned to eliminate duplicates Z: 65 59.629 2.316 1.011 0.510 0.938 0.688 CB 1.690 65 residues pruned to eliminate duplicates Z: 125 83.632 2.306 0.891 0.582 0.944 0.661 CA 1.687 125 residues pruned to eliminate duplicates Z: 41 45.516 2.266 0.897 0.626 0.900 0.625 CB 1.651 41 residues pruned to eliminate duplicates Z: 31 34.735 2.139 1.070 0.523 0.933 0.567 CB 1.499 31 residues pruned to eliminate duplicates Z: 15 16.328 2.008 0.623 0.467 0.929 0.643 CA 1.491 15 residues pruned to eliminate duplicates Z: 16 28.128 2.390 0.529 0.933 1.000 0.733 CA 1.387 17 residues pruned to eliminate duplicates Z: 17 24.396 2.327 0.426 0.941 1.000 1.000 CA 1.275 17 residues pruned to eliminate duplicates Z: 23 31.391 2.244 0.486 0.920 1.000 0.909 CA 1.414 23 residues pruned to eliminate duplicates Z: 22 57.213 2.349 1.241 0.932 0.952 0.476 CB 1.739 23 residues pruned to eliminate duplicates Z: 104 59.113 2.259 0.715 0.495 0.913 0.621 CB 1.655 104 residues pruned to eliminate duplicates Z: 22 46.852 2.347 0.758 0.919 1.000 0.810 CA 1.747 22 residues pruned to eliminate duplicates Z: 126 75.853 2.237 0.841 0.563 0.960 0.528 CB 1.615 126 residues pruned to eliminate duplicates Z: 20 30.679 2.258 0.675 0.950 0.947 0.737 CA 1.355 20 residues pruned to eliminate duplicates Z: 13 18.437 1.990 0.288 0.775 1.000 0.750 CA 1.629 13 residues pruned to eliminate duplicates Z: 10 18.089 2.056 0.475 0.841 1.000 0.667 CA 1.483 10 residues pruned to eliminate duplicates Z: 22 40.206 2.322 1.111 0.941 0.762 0.524 CB 1.630 22 residues pruned to eliminate duplicates Z: 32 27.118 2.010 0.870 0.411 0.903 0.581 CB 1.575 32 residues pruned to eliminate duplicates Z: 22 41.982 2.315 1.047 0.909 0.857 0.476 CA 1.600 22 residues pruned to eliminate duplicates Z: 23 31.746 2.258 0.617 0.935 1.000 0.955 CA 1.292 23 residues pruned to eliminate duplicates Z: 59 45.192 2.223 0.751 0.486 0.948 0.552 CB 1.630 59 residues pruned to eliminate duplicates Z: 17 32.547 2.289 0.677 0.899 1.000 0.938 CA 1.515 17 residues pruned to eliminate duplicates Z: 32 30.901 2.174 0.895 0.413 0.871 0.613 CB 1.694 32 residues pruned to eliminate duplicates Z: 24 28.543 2.217 0.746 0.450 0.870 0.565 CB 1.860 24 residues pruned to eliminate duplicates Z: 31 23.336 2.029 0.796 0.420 0.900 0.600 CB 1.413 31 residues pruned to eliminate duplicates Z: 12 33.823 2.236 1.238 0.897 0.909 0.545 CB 1.604 12 residues pruned to eliminate duplicates Z: 11 22.925 2.033 0.831 0.865 1.000 0.900 CB 1.427 11 residues pruned to eliminate duplicates Z: 16 32.932 2.255 0.776 0.891 1.000 0.867 CA 1.526 16 residues pruned to eliminate duplicates Z: 28 18.931 1.951 0.733 0.362 0.889 0.556 CB 1.406 28 residues pruned to eliminate duplicates Z: 14 17.545 1.989 0.272 0.815 1.000 0.615 CA 1.463 14 residues pruned to eliminate duplicates Z: 10 31.867 2.233 0.944 0.913 1.000 0.889 CA 1.732 10 residues pruned to eliminate duplicates Z: 46 50.390 2.320 0.912 0.517 0.956 0.644 CB 1.742 46 residues pruned to eliminate duplicates Z: 10 20.654 1.967 0.711 0.910 1.000 0.778 CB 1.451 10 residues pruned to eliminate duplicates Z: 55 43.381 2.181 0.970 0.425 0.870 0.537 CB 1.707 55 residues pruned to eliminate duplicates Z: 12 23.626 1.965 0.865 0.848 0.909 0.727 C 1.586 12 residues pruned to eliminate duplicates Z: 32 27.170 2.129 0.841 0.509 0.806 0.484 CB 1.530 32 residues pruned to eliminate duplicates Z: 76 56.658 2.229 0.840 0.528 0.933 0.653 CB 1.662 76 residues pruned to eliminate duplicates Z: 31 37.063 2.216 0.908 0.593 0.933 0.633 CA 1.569 31 residues pruned to eliminate duplicates Z: 44 36.264 2.222 0.889 0.399 0.884 0.558 CB 1.659 44 residues pruned to eliminate duplicates Z: 16 23.385 2.198 1.021 0.492 0.800 0.467 CB 1.712 16 residues pruned to eliminate duplicates Z: 46 37.488 2.214 0.799 0.426 0.956 0.578 CB 1.586 46 residues pruned to eliminate duplicates Z: 80 62.909 2.264 0.913 0.572 0.949 0.519 CB 1.605 80 residues pruned to eliminate duplicates Z: 47 49.506 2.334 0.866 0.489 0.957 0.696 CB 1.772 47 residues pruned to eliminate duplicates Z: 17 26.765 2.208 1.070 0.455 0.875 0.625 CB 1.752 17 residues pruned to eliminate duplicates Z: 25 39.959 2.135 0.858 0.857 0.917 0.667 CA 1.653 25 residues pruned to eliminate duplicates Z: 46 53.159 2.352 0.917 0.485 0.978 0.644 CB 1.825 46 residues pruned to eliminate duplicates Z: 19 13.977 1.943 0.697 0.362 0.778 0.611 CB 1.490 14 residues pruned to eliminate duplicates Z: 12 20.679 2.084 0.804 0.916 1.000 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 31 23.807 2.205 0.600 0.426 0.900 0.533 CB 1.479 31 residues pruned to eliminate duplicates Z: 8 3.724 1.562 0.571 0.239 0.714 0.429 CB 1.087 Z: 10 7.257 1.720 0.370 0.538 0.778 0.444 CA 1.272 10 residues pruned to eliminate duplicates Z: 6 4.893 1.768 -0.227 0.839 0.800 0.600 CB 1.495 6 residues pruned to eliminate duplicates Z: 32 25.751 2.100 0.741 0.565 0.839 0.452 CB 1.417 32 residues pruned to eliminate duplicates Z: 15 15.802 1.953 0.379 0.631 0.929 0.714 N 1.493 Z: 8 19.569 2.296 0.393 0.818 1.000 0.857 CA 1.755 8 residues pruned to eliminate duplicates Z: 10 20.578 2.171 0.599 0.902 1.000 0.778 CB 1.410 10 residues pruned to eliminate duplicates Z: 6 5.546 1.477 0.775 0.651 0.800 0.600 CA 1.027 6 residues pruned to eliminate duplicates Z: 8 7.082 2.060 -0.226 0.550 1.000 0.714 N 1.599 Z: 30 21.631 2.066 0.596 0.445 0.862 0.586 CB 1.495 30 residues pruned to eliminate duplicates Z: 13 17.088 2.004 0.806 0.768 0.833 0.583 CB 1.290 13 residues pruned to eliminate duplicates Z: 11 11.422 1.913 0.723 0.525 0.800 0.600 CB 1.336 Z: 10 21.675 2.102 0.601 0.879 1.000 0.444 CA 1.557 10 residues pruned to eliminate duplicates Z: 16 26.169 2.330 0.867 0.547 0.800 0.600 CB 1.853 16 residues pruned to eliminate duplicates Z: 50 58.185 2.350 0.927 0.626 1.000 0.490 CA 1.630 50 residues pruned to eliminate duplicates Z: 10 21.466 2.090 0.825 0.912 1.000 0.778 CA 1.328 10 residues pruned to eliminate duplicates Z: 21 23.799 2.163 0.544 0.908 0.750 0.450 CA 1.509 21 residues pruned to eliminate duplicates Z: 10 7.707 1.627 0.725 0.308 1.000 0.556 CA 1.132 7 residues pruned to eliminate duplicates Z: 25 16.208 2.066 0.437 0.336 0.917 0.458 CB 1.455 25 residues pruned to eliminate duplicates Z: 7 8.120 1.949 -0.026 0.791 1.000 1.000 CB 1.352 Z: 16 37.082 2.388 0.936 0.948 0.933 0.867 CA 1.532 16 residues pruned to eliminate duplicates Z: 16 16.492 1.914 0.616 0.523 0.867 0.533 CA 1.552 16 residues pruned to eliminate duplicates Z: 14 19.268 1.871 0.627 0.903 1.000 0.846 CB 1.251 14 residues pruned to eliminate duplicates Z: 34 35.981 2.283 0.635 0.488 0.970 0.758 CA 1.751 34 residues pruned to eliminate duplicates Z: 11 15.128 1.986 0.849 0.395 0.900 0.500 N 1.617 Z: 12 26.231 2.003 1.060 0.877 0.909 0.727 CB 1.532 12 residues pruned to eliminate duplicates Z: 32 18.805 1.987 0.354 0.578 0.903 0.581 CB 1.288 32 residues pruned to eliminate duplicates Z: 9 13.518 1.991 0.951 0.629 0.750 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 42 28.297 2.096 0.780 0.458 0.878 0.512 CB 1.409 42 residues pruned to eliminate duplicates Z: 8 6.562 1.913 -0.169 0.635 0.857 0.714 CB 1.604 Z: 30 34.586 2.257 0.717 0.622 0.966 0.621 CB 1.530 30 residues pruned to eliminate duplicates Z: 46 51.780 2.336 0.876 0.596 0.933 0.444 CA 1.723 46 residues pruned to eliminate duplicates Z: 60 43.490 2.181 0.824 0.484 0.881 0.593 CA 1.641 60 residues pruned to eliminate duplicates Z: 37 60.433 2.319 1.152 0.729 0.944 0.333 CB 1.738 34 residues pruned to eliminate duplicates Z: 6 3.454 1.833 -0.157 0.501 0.800 0.600 CB 1.248 Z: 11 11.248 1.916 0.241 0.740 1.000 0.600 CB 1.206 8 residues pruned to eliminate duplicates Z: 8 19.089 2.329 0.825 0.671 0.857 0.714 CB 1.692 8 residues pruned to eliminate duplicates Z: 58 48.635 2.258 0.783 0.526 0.965 0.649 CB 1.617 58 residues pruned to eliminate duplicates Z: 11 5.514 1.857 -0.125 0.565 0.900 0.700 CB 1.120 11 residues pruned to eliminate duplicates Z: 12 13.910 1.946 0.993 0.486 0.727 0.364 O 1.508 12 residues pruned to eliminate duplicates Z: 59 54.685 2.314 0.762 0.606 0.931 0.466 CB 1.710 59 residues pruned to eliminate duplicates Z: 10 11.887 1.871 0.276 0.858 1.000 0.889 CA 1.222 10 residues pruned to eliminate duplicates Z: 35 31.153 2.193 0.857 0.468 0.853 0.676 CB 1.590 35 residues pruned to eliminate duplicates Z: 13 13.313 2.053 0.470 0.470 0.750 0.500 CA 1.751 13 residues pruned to eliminate duplicates Z: 12 11.465 1.976 0.215 0.802 1.000 0.727 CB 1.106 12 residues pruned to eliminate duplicates Z: 10 4.891 1.907 0.101 0.511 0.889 0.667 CB 0.864 Z: 8 19.301 2.151 0.496 0.837 1.000 0.714 CB 1.696 8 residues pruned to eliminate duplicates Z: 21 52.028 2.426 1.143 0.935 1.000 0.350 CA 1.559 25 residues pruned to eliminate duplicates Z: 67 58.613 2.248 0.862 0.645 0.924 0.576 CA 1.629 36 residues pruned to eliminate duplicates Z: 10 7.933 2.055 0.370 0.412 0.778 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 60 42.557 2.213 0.744 0.479 0.881 0.559 CB 1.664 60 residues pruned to eliminate duplicates Z: 12 13.037 1.803 0.452 0.597 0.909 0.727 CB 1.505 12 residues pruned to eliminate duplicates Z: 6 4.626 1.665 0.061 0.646 0.800 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 36 26.395 2.158 0.676 0.431 0.800 0.514 CA 1.655 36 residues pruned to eliminate duplicates Z: 9 3.265 1.660 0.140 0.436 0.750 0.250 CB 0.869 9 residues pruned to eliminate duplicates Z: 28 26.132 2.120 0.841 0.500 0.889 0.815 CB 1.450 28 residues pruned to eliminate duplicates Z: 8 9.755 1.908 0.534 0.714 0.857 0.429 CB 1.211 7 residues pruned to eliminate duplicates Z: 29 28.305 2.181 0.664 0.520 0.964 0.464 CB 1.499 29 residues pruned to eliminate duplicates Z: 12 12.784 2.093 0.928 0.437 0.818 0.455 CB 1.246 12 residues pruned to eliminate duplicates Z: 16 6.895 1.836 0.638 0.169 0.867 0.200 CB 1.021 16 residues pruned to eliminate duplicates Z: 14 31.705 2.194 1.397 0.906 0.846 0.462 CB 1.405 14 residues pruned to eliminate duplicates Z: 11 15.148 1.866 0.595 0.796 0.900 0.600 CA 1.381 11 residues pruned to eliminate duplicates Z: 75 60.640 2.272 0.913 0.596 0.919 0.527 CA 1.611 75 residues pruned to eliminate duplicates Z: 18 20.396 2.269 0.149 0.947 1.000 1.000 CA 1.312 18 residues pruned to eliminate duplicates Z: 8 3.512 1.950 -0.260 0.631 0.857 0.714 CB 0.949 8 residues pruned to eliminate duplicates Z: 82 62.643 2.319 0.799 0.582 0.914 0.432 CB 1.689 82 residues pruned to eliminate duplicates Z: 17 6.374 1.739 0.170 0.316 0.750 0.250 N 1.280 17 residues pruned to eliminate duplicates Z: 9 8.562 2.180 -0.236 0.608 1.000 0.875 N 1.641 8 residues pruned to eliminate duplicates Z: 67 55.302 2.243 0.993 0.482 0.909 0.621 CB 1.705 67 residues pruned to eliminate duplicates Z: 10 10.139 1.914 0.297 0.851 0.889 0.556 CB 1.134 10 residues pruned to eliminate duplicates Z: 86 58.477 2.232 0.856 0.557 0.918 0.482 CB 1.579 86 residues pruned to eliminate duplicates Z: 34 28.883 2.120 0.813 0.465 0.848 0.515 CB 1.597 34 residues pruned to eliminate duplicates Z: 12 19.140 2.008 0.692 0.596 0.909 0.636 CA 1.705 12 residues pruned to eliminate duplicates Z: 32 34.269 2.223 0.690 0.617 0.935 0.677 CB 1.568 32 residues pruned to eliminate duplicates Z: 6 3.042 1.825 0.987 0.297 0.600 0.400 CB 0.784 Z: 12 13.054 1.898 0.684 0.821 0.818 0.455 CB 1.140 12 residues pruned to eliminate duplicates Z: 13 31.478 2.265 1.286 0.857 0.833 0.500 CB 1.552 13 residues pruned to eliminate duplicates Z: 23 31.728 2.193 0.580 0.919 0.909 0.727 CA 1.513 23 residues pruned to eliminate duplicates Z: 9 6.113 1.839 0.796 0.191 0.625 0.500 CA 1.516 9 residues pruned to eliminate duplicates Z: 11 16.892 1.943 0.301 0.877 1.000 0.900 CA 1.535 11 residues pruned to eliminate duplicates Z: 17 18.239 2.106 0.636 0.460 0.875 0.688 CA 1.576 17 residues pruned to eliminate duplicates Z: 46 47.076 2.240 0.962 0.474 0.933 0.644 CA 1.756 46 residues pruned to eliminate duplicates Z: 12 7.256 1.765 0.112 0.469 0.909 0.636 CB 1.265 4 residues pruned to eliminate duplicates Z: 25 37.726 2.203 0.895 0.571 1.000 0.708 CB 1.722 25 residues pruned to eliminate duplicates Z: 16 24.279 2.189 0.720 0.496 0.933 0.733 CA 1.791 16 residues pruned to eliminate duplicates Z: 9 7.368 2.052 -0.196 0.715 0.875 0.875 CB 1.484 9 residues pruned to eliminate duplicates Z: 22 29.200 2.200 0.555 0.922 1.000 0.762 CA 1.311 22 residues pruned to eliminate duplicates Z: 8 2.495 1.480 0.302 0.361 0.714 0.429 CB 0.796 Z: 37 48.005 2.259 0.979 0.748 0.944 0.556 CA 1.518 37 residues pruned to eliminate duplicates Z: 8 17.267 1.932 1.069 0.814 1.000 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 7 11.860 2.303 -0.118 0.775 1.000 0.833 N 1.870 7 residues pruned to eliminate duplicates Z: 12 5.168 1.763 0.133 0.474 0.818 0.727 CB 0.979 10 residues pruned to eliminate duplicates Z: 23 37.283 2.158 0.723 0.884 1.000 0.727 CA 1.544 23 residues pruned to eliminate duplicates Z: 41 31.601 2.169 0.624 0.450 0.950 0.525 CB 1.571 41 residues pruned to eliminate duplicates Z: 6 4.753 1.714 0.114 0.787 1.000 0.600 CB 0.866 Z: 8 14.332 2.090 0.797 0.399 1.000 0.714 CA 1.606 8 residues pruned to eliminate duplicates Z: 30 21.991 1.978 0.518 0.543 0.828 0.483 CA 1.576 30 residues pruned to eliminate duplicates Z: 14 18.016 2.056 0.450 0.489 1.000 0.692 CB 1.695 17 residues pruned to eliminate duplicates Z: 127 82.819 2.310 0.863 0.563 0.960 0.563 CB 1.679 127 residues pruned to eliminate duplicates Z: 16 23.472 2.192 0.933 0.511 0.800 0.667 CB 1.769 16 residues pruned to eliminate duplicates Z: 26 27.072 2.242 0.530 0.467 0.960 0.520 CA 1.701 26 residues pruned to eliminate duplicates Z: 6 2.147 1.524 0.213 0.289 0.600 0.600 CB 1.096 Z: 9 6.769 1.778 0.230 0.580 1.000 0.625 CB 1.013 4 residues pruned to eliminate duplicates Z: 15 20.724 2.107 0.848 0.490 0.929 0.786 CA 1.547 15 residues pruned to eliminate duplicates Z: 16 11.909 1.896 0.623 0.464 0.800 0.533 CB 1.296 16 residues pruned to eliminate duplicates Z: 13 19.397 1.962 0.578 0.759 0.917 0.750 CB 1.568 13 residues pruned to eliminate duplicates Z: 14 18.794 2.219 0.551 0.584 0.923 0.692 CA 1.514 14 residues pruned to eliminate duplicates Z: 27 28.773 2.060 0.956 0.514 0.885 0.654 CB 1.562 27 residues pruned to eliminate duplicates Z: 97 78.550 2.257 1.020 0.603 0.958 0.531 CB 1.664 97 residues pruned to eliminate duplicates Z: 32 37.059 2.169 0.862 0.627 0.903 0.677 CA 1.618 32 residues pruned to eliminate duplicates 6 1.772 1.243 0.253 0.435 0.800 0.400 CB 0.681 ? Z: 7 4.456 1.727 0.536 0.403 0.667 0.667 CA 1.139 7 residues pruned to eliminate duplicates Z: 78 51.966 2.157 0.775 0.568 0.974 0.636 CA 1.487 78 residues pruned to eliminate duplicates Z: 13 13.808 1.833 0.539 0.787 0.750 0.333 CB 1.464 13 residues pruned to eliminate duplicates Z: 127 84.579 2.283 0.957 0.561 0.944 0.611 CA 1.683 127 residues pruned to eliminate duplicates Z: 21 20.180 2.125 0.843 0.443 0.850 0.450 CB 1.437 21 residues pruned to eliminate duplicates Z: 73 50.094 2.214 0.712 0.528 0.931 0.597 CB 1.629 73 residues pruned to eliminate duplicates Z: 6 6.640 1.846 -0.170 0.842 1.000 0.800 C 1.444 Z: 14 20.173 1.800 0.973 0.880 1.000 0.538 CB 1.142 14 residues pruned to eliminate duplicates Z: 27 39.691 2.190 0.975 0.621 0.962 0.462 CA 1.669 27 residues pruned to eliminate duplicates Z: 7 2.734 1.415 0.534 0.370 0.833 0.500 CB 0.709 6 residues pruned to eliminate duplicates Z: 10 7.116 1.744 -0.178 0.755 1.000 0.667 CB 1.319 11 residues pruned to eliminate duplicates Z: 6 3.636 1.641 0.333 0.299 0.800 0.400 C 1.163 5 residues pruned to eliminate duplicates Z: 32 21.441 2.066 0.509 0.411 0.903 0.516 CB 1.501 32 residues pruned to eliminate duplicates Z: 46 51.509 2.316 0.867 0.659 0.911 0.422 CA 1.682 46 residues pruned to eliminate duplicates Z: 15 22.617 2.408 0.539 0.878 1.000 1.000 CA 1.184 15 residues pruned to eliminate duplicates Z: 20 32.201 2.371 0.516 0.936 1.000 0.947 CA 1.431 20 residues pruned to eliminate duplicates Z: 12 4.943 1.775 -0.030 0.559 0.909 0.727 CB 0.900 12 residues pruned to eliminate duplicates Z: 17 9.662 1.829 0.773 0.320 0.750 0.625 CB 1.211 17 residues pruned to eliminate duplicates Z: 13 16.131 1.867 0.562 0.793 1.000 0.583 CA 1.235 13 residues pruned to eliminate duplicates Z: 8 13.262 1.794 1.089 0.822 1.000 0.857 N 1.012 Z: 8 10.538 1.987 0.538 0.758 0.857 0.714 N 1.209 Z: 11 4.422 1.640 0.124 0.316 0.900 0.400 N 1.032 7 residues pruned to eliminate duplicates Z: 15 21.380 2.132 0.720 0.520 0.929 0.643 CA 1.645 15 residues pruned to eliminate duplicates Z: 71 56.186 2.222 0.768 0.601 0.929 0.557 CB 1.671 71 residues pruned to eliminate duplicates Z: 7 2.416 1.315 0.114 0.596 1.000 0.667 N 0.614 Z: 9 10.839 2.049 0.896 0.765 0.750 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 12 5.794 1.844 0.301 0.325 0.818 0.636 CB 1.078 12 residues pruned to eliminate duplicates Z: 6 5.243 1.566 0.540 0.409 1.000 0.400 N 1.069 Z: 12 12.070 1.955 0.862 0.810 0.727 0.545 CB 1.049 12 residues pruned to eliminate duplicates Z: 6 2.065 1.321 -0.255 0.450 1.000 0.800 C 0.988 Z: 25 29.297 2.087 0.828 0.483 0.958 0.625 CB 1.663 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 13.874 1.842 0.975 0.518 0.917 0.583 N 1.180 12 residues pruned to eliminate duplicates Z: 6 6.916 1.502 1.592 0.377 0.800 0.600 CA 1.133 7 1.779 1.517 0.203 0.497 0.667 0.667 CB 0.599 ? 7 1.941 1.442 0.537 0.430 0.667 0.500 CB 0.577 ? Z: 18 25.776 2.346 0.498 0.829 1.000 0.824 CA 1.338 18 residues pruned to eliminate duplicates Z: 80 59.704 2.294 0.781 0.594 0.949 0.671 CA 1.583 80 residues pruned to eliminate duplicates Z: 17 29.757 2.386 0.915 0.763 1.000 0.750 CA 1.289 17 residues pruned to eliminate duplicates Z: 83 56.412 2.273 0.695 0.572 0.963 0.695 CA 1.565 83 residues pruned to eliminate duplicates Z: 18 34.463 2.360 0.917 0.697 1.000 0.412 CA 1.544 18 residues pruned to eliminate duplicates Z: 80 56.634 2.266 0.790 0.566 0.899 0.506 CB 1.640 80 residues pruned to eliminate duplicates Z: 57 47.762 2.279 0.685 0.607 0.964 0.625 CB 1.558 57 residues pruned to eliminate duplicates Z: 51 47.647 2.312 0.687 0.628 0.940 0.480 CA 1.630 51 residues pruned to eliminate duplicates Z: 85 59.131 2.241 0.805 0.586 0.917 0.536 CA 1.602 85 residues pruned to eliminate duplicates Z: 50 53.499 2.336 0.843 0.619 0.959 0.531 CA 1.655 50 residues pruned to eliminate duplicates Z: 52 50.608 2.314 0.755 0.600 0.980 0.529 CA 1.617 52 residues pruned to eliminate duplicates Z: 82 61.213 2.272 0.874 0.605 0.889 0.605 CB 1.626 82 residues pruned to eliminate duplicates Z: 49 47.696 2.310 0.749 0.621 1.000 0.562 CA 1.520 49 residues pruned to eliminate duplicates Z: 78 52.828 2.255 0.751 0.598 0.883 0.571 CA 1.573 78 residues pruned to eliminate duplicates Z: 49 54.681 2.397 0.825 0.621 0.958 0.542 CA 1.679 49 residues pruned to eliminate duplicates Z: 52 47.680 2.320 0.755 0.611 0.941 0.529 CA 1.568 52 residues pruned to eliminate duplicates Z: 81 62.405 2.306 0.874 0.598 0.913 0.550 CB 1.610 81 residues pruned to eliminate duplicates Z: 83 61.745 2.275 0.831 0.576 0.939 0.573 CA 1.621 83 residues pruned to eliminate duplicates Z: 51 54.385 2.361 0.900 0.611 0.940 0.460 CA 1.642 51 residues pruned to eliminate duplicates Z: 73 58.871 2.287 0.831 0.619 0.944 0.542 CA 1.568 73 residues pruned to eliminate duplicates Z: 81 67.438 2.317 0.951 0.591 0.913 0.538 CB 1.675 81 residues pruned to eliminate duplicates Z: 83 67.764 2.261 0.887 0.600 0.988 0.512 CB 1.614 83 residues pruned to eliminate duplicates Z: 48 55.305 2.337 0.918 0.613 0.979 0.511 CA 1.653 48 residues pruned to eliminate duplicates Z: 84 63.006 2.259 0.844 0.600 0.940 0.578 CB 1.605 34 residues pruned to eliminate duplicates Z: 11 22.800 1.987 0.721 0.871 1.000 0.700 CB 1.537 11 residues pruned to eliminate duplicates Z: 50 53.456 2.320 0.891 0.615 0.959 0.388 CB 1.627 50 residues pruned to eliminate duplicates Z: 8 25.588 2.216 0.840 0.865 1.000 0.714 CA 1.739 8 residues pruned to eliminate duplicates Z: 83 65.535 2.272 0.906 0.576 0.951 0.622 CA 1.633 82 residues pruned to eliminate duplicates Z: 10 26.713 2.039 0.872 0.843 1.000 0.667 CB 1.737 Z: 9 24.448 2.187 0.920 0.835 1.000 0.625 CB 1.541 9 residues pruned to eliminate duplicates Z: 50 56.942 2.338 0.921 0.620 0.959 0.388 CB 1.687 61 residues pruned to eliminate duplicates Z: 12 23.069 2.170 0.723 0.672 1.000 0.818 CA 1.588 12 residues pruned to eliminate duplicates Z: 128 75.340 2.255 0.797 0.555 0.945 0.630 CA 1.655 128 residues pruned to eliminate duplicates Z: 49 61.890 2.380 0.961 0.647 0.979 0.562 CA 1.705 50 residues pruned to eliminate duplicates Z: 6 5.651 1.905 0.506 0.404 1.000 0.400 CB 0.974 6 residues pruned to eliminate duplicates Z: 45 55.898 2.341 1.012 0.631 0.909 0.455 CB 1.739 45 residues pruned to eliminate duplicates Z: 15 21.338 2.097 0.848 0.521 0.929 0.500 CB 1.552 15 residues pruned to eliminate duplicates Z: 27 29.073 2.315 0.641 0.481 0.923 0.500 CB 1.657 27 residues pruned to eliminate duplicates Z: 51 52.506 2.342 0.800 0.628 0.960 0.580 CA 1.627 51 residues pruned to eliminate duplicates Z: 15 21.193 2.109 0.889 0.456 1.000 0.571 CB 1.487 15 residues pruned to eliminate duplicates Z: 56 51.232 2.275 0.802 0.592 0.945 0.600 CA 1.633 56 residues pruned to eliminate duplicates Z: 30 30.007 2.252 0.722 0.465 0.897 0.586 CB 1.662 30 residues pruned to eliminate duplicates Z: 59 42.584 2.236 0.707 0.496 0.914 0.603 CB 1.610 59 residues pruned to eliminate duplicates Z: 40 42.312 2.333 0.781 0.614 0.872 0.513 CB 1.679 40 residues pruned to eliminate duplicates Z: 65 52.204 2.275 0.762 0.615 0.922 0.594 CA 1.584 65 residues pruned to eliminate duplicates Z: 59 50.273 2.262 0.792 0.490 0.966 0.586 CB 1.704 59 residues pruned to eliminate duplicates Z: 83 57.538 2.263 0.807 0.575 0.915 0.524 CB 1.581 83 residues pruned to eliminate duplicates Z: 30 36.913 2.230 0.776 0.610 0.931 0.690 CA 1.674 30 residues pruned to eliminate duplicates Z: 59 40.986 2.240 0.687 0.491 0.897 0.672 CB 1.602 59 residues pruned to eliminate duplicates Z: 79 59.610 2.292 0.861 0.598 0.885 0.603 CB 1.630 79 residues pruned to eliminate duplicates Z: 56 47.168 2.273 0.822 0.515 0.945 0.600 CB 1.600 56 residues pruned to eliminate duplicates Z: 77 59.569 2.258 0.904 0.583 0.908 0.500 CB 1.617 77 residues pruned to eliminate duplicates Z: 41 35.412 2.241 0.586 0.498 0.925 0.600 CB 1.707 41 residues pruned to eliminate duplicates Z: 22 31.116 2.207 0.733 0.626 0.952 0.476 CB 1.656 22 residues pruned to eliminate duplicates Z: 83 69.099 2.270 0.953 0.587 0.963 0.500 CB 1.644 83 residues pruned to eliminate duplicates Z: 61 44.487 2.216 0.791 0.502 0.883 0.583 CB 1.635 61 residues pruned to eliminate duplicates Z: 32 42.584 2.246 1.036 0.606 0.935 0.710 CB 1.617 32 residues pruned to eliminate duplicates Z: 52 44.058 2.238 0.829 0.507 0.902 0.627 CB 1.659 52 residues pruned to eliminate duplicates Z: 82 65.616 2.271 0.952 0.598 0.914 0.519 CB 1.639 82 residues pruned to eliminate duplicates Z: 68 55.978 2.269 0.821 0.609 0.940 0.463 CB 1.587 68 residues pruned to eliminate duplicates Z: 60 39.570 2.206 0.742 0.492 0.898 0.593 CB 1.505 60 residues pruned to eliminate duplicates Z: 69 59.925 2.284 0.815 0.643 0.941 0.632 CA 1.630 69 residues pruned to eliminate duplicates Z: 13 21.779 2.074 0.794 0.766 1.000 0.750 CB 1.334 13 residues pruned to eliminate duplicates Z: 34 28.527 2.085 0.726 0.526 0.909 0.636 CB 1.480 34 residues pruned to eliminate duplicates Z: 31 35.237 2.227 0.817 0.595 0.900 0.667 CB 1.614 31 residues pruned to eliminate duplicates Z: 39 33.458 2.209 0.731 0.517 0.895 0.658 CB 1.559 39 residues pruned to eliminate duplicates Z: 32 34.808 2.233 0.716 0.568 0.968 0.677 CB 1.578 32 residues pruned to eliminate duplicates Z: 76 46.384 2.170 0.723 0.526 0.920 0.627 CB 1.518 76 residues pruned to eliminate duplicates Z: 41 37.900 2.225 0.845 0.552 0.925 0.575 CB 1.500 41 residues pruned to eliminate duplicates Z: 57 50.459 2.226 0.894 0.583 0.964 0.696 CB 1.531 57 residues pruned to eliminate duplicates Z: 33 37.432 2.187 0.880 0.586 0.938 0.656 CB 1.581 33 residues pruned to eliminate duplicates Z: 84 69.162 2.291 0.917 0.593 0.940 0.542 CB 1.683 84 residues pruned to eliminate duplicates Z: 15 17.692 1.983 0.607 0.758 0.929 0.714 CB 1.270 15 residues pruned to eliminate duplicates Z: 32 31.281 2.229 0.707 0.589 0.903 0.548 CB 1.502 32 residues pruned to eliminate duplicates Z: 29 44.078 2.262 1.007 0.653 0.964 0.786 CB 1.651 29 residues pruned to eliminate duplicates Z: 33 29.029 2.185 0.575 0.614 0.938 0.719 CB 1.428 33 residues pruned to eliminate duplicates Z: 33 31.575 2.200 0.781 0.573 0.844 0.594 CB 1.573 33 residues pruned to eliminate duplicates Z: 83 67.690 2.281 0.878 0.591 0.963 0.488 CB 1.659 83 residues pruned to eliminate duplicates Z: 32 38.355 2.275 0.849 0.599 0.935 0.548 CB 1.593 32 residues pruned to eliminate duplicates Z: 58 42.024 2.261 0.703 0.490 0.895 0.509 CB 1.633 58 residues pruned to eliminate duplicates Z: 86 56.626 2.253 0.772 0.568 0.906 0.482 CB 1.590 86 residues pruned to eliminate duplicates Z: 34 30.913 2.178 0.753 0.594 0.909 0.758 CB 1.417 34 residues pruned to eliminate duplicates Z: 93 72.172 2.270 0.927 0.613 0.913 0.511 CB 1.693 93 residues pruned to eliminate duplicates Z: 47 37.672 2.163 0.754 0.516 0.891 0.587 CB 1.616 47 residues pruned to eliminate duplicates Z: 81 69.799 2.321 0.901 0.573 0.963 0.500 CB 1.712 81 residues pruned to eliminate duplicates Z: 58 46.379 2.247 0.721 0.483 0.947 0.509 CB 1.705 58 residues pruned to eliminate duplicates Z: 33 32.997 2.140 0.637 0.618 0.969 0.719 CB 1.538 33 residues pruned to eliminate duplicates Z: 27 25.155 2.182 0.764 0.579 0.846 0.577 CB 1.404 27 residues pruned to eliminate duplicates Z: 81 56.341 2.220 0.805 0.583 0.913 0.538 CB 1.590 81 residues pruned to eliminate duplicates Z: 77 55.597 2.285 0.686 0.577 0.921 0.539 CA 1.670 65 residues pruned to eliminate duplicates Z: 23 43.413 2.349 0.875 0.905 0.955 0.682 CA 1.567 23 residues pruned to eliminate duplicates Z: 49 51.191 2.403 0.771 0.622 0.917 0.500 CA 1.688 49 residues pruned to eliminate duplicates Z: 92 63.995 2.274 0.748 0.583 0.945 0.593 CB 1.650 92 residues pruned to eliminate duplicates Z: 106 76.031 2.287 0.835 0.600 0.952 0.610 CB 1.687 106 residues pruned to eliminate duplicates Z: 96 61.158 2.255 0.729 0.558 0.926 0.589 CB 1.642 96 residues pruned to eliminate duplicates Z: 49 51.037 2.366 0.759 0.588 0.938 0.500 CA 1.736 49 residues pruned to eliminate duplicates Z: 83 57.829 2.286 0.666 0.575 0.939 0.561 CB 1.661 62 residues pruned to eliminate duplicates Z: 25 36.753 2.211 0.692 0.847 0.917 0.667 CA 1.625 25 residues pruned to eliminate duplicates Z: 104 67.442 2.267 0.805 0.569 0.922 0.621 CB 1.647 104 residues pruned to eliminate duplicates Z: 53 47.742 2.273 0.776 0.607 0.904 0.481 CA 1.639 53 residues pruned to eliminate duplicates Z: 52 53.962 2.342 0.859 0.587 0.922 0.529 CB 1.733 52 residues pruned to eliminate duplicates Z: 59 55.306 2.305 0.865 0.603 0.879 0.500 CB 1.742 59 residues pruned to eliminate duplicates Z: 43 51.079 2.343 0.833 0.608 0.952 0.524 CB 1.738 43 residues pruned to eliminate duplicates Z: 63 57.878 2.301 0.841 0.599 0.952 0.516 CB 1.660 63 residues pruned to eliminate duplicates Z: 50 54.067 2.356 0.856 0.596 0.918 0.510 CB 1.755 50 residues pruned to eliminate duplicates Z: 91 59.972 2.270 0.796 0.554 0.889 0.544 CB 1.656 83 residues pruned to eliminate duplicates Z: 24 59.113 2.292 1.121 0.930 1.000 0.565 CA 1.773 24 residues pruned to eliminate duplicates Z: 59 61.059 2.346 0.820 0.613 0.983 0.500 CB 1.717 59 residues pruned to eliminate duplicates Z: 82 65.068 2.305 0.821 0.580 0.963 0.531 CB 1.656 82 residues pruned to eliminate duplicates Z: 61 60.892 2.324 0.895 0.636 0.950 0.517 CB 1.654 61 residues pruned to eliminate duplicates Z: 49 60.288 2.392 0.934 0.606 0.938 0.438 CB 1.814 49 residues pruned to eliminate duplicates Z: 64 57.488 2.286 0.891 0.630 0.937 0.476 CB 1.583 64 residues pruned to eliminate duplicates Z: 51 57.495 2.352 0.914 0.612 0.900 0.480 CA 1.804 51 residues pruned to eliminate duplicates Z: 83 59.130 2.276 0.821 0.583 0.878 0.524 CB 1.657 83 residues pruned to eliminate duplicates Z: 51 57.832 2.352 0.913 0.607 0.920 0.440 CA 1.785 51 residues pruned to eliminate duplicates Z: 78 52.721 2.243 0.841 0.523 0.870 0.416 CB 1.635 78 residues pruned to eliminate duplicates Z: 82 68.935 2.310 0.871 0.600 0.951 0.556 CB 1.695 91 residues pruned to eliminate duplicates Z: 9 19.516 2.246 0.766 0.764 0.875 0.375 CA 1.573 9 residues pruned to eliminate duplicates Z: 53 50.844 2.323 0.851 0.561 0.885 0.385 CA 1.747 53 residues pruned to eliminate duplicates Z: 51 60.902 2.350 1.013 0.590 0.960 0.400 CB 1.740 51 residues pruned to eliminate duplicates Z: 47 41.587 2.259 0.883 0.489 0.913 0.522 CA 1.595 47 residues pruned to eliminate duplicates Z: 82 60.840 2.303 0.811 0.555 0.901 0.494 CB 1.704 82 residues pruned to eliminate duplicates Z: 50 56.682 2.370 0.907 0.589 0.939 0.408 CA 1.753 50 residues pruned to eliminate duplicates Z: 51 52.736 2.355 0.902 0.599 0.860 0.420 CA 1.761 51 residues pruned to eliminate duplicates Z: 63 56.341 2.303 0.820 0.604 0.935 0.484 CB 1.653 63 residues pruned to eliminate duplicates Z: 27 29.504 2.259 0.725 0.432 0.962 0.462 CA 1.657 27 residues pruned to eliminate duplicates Z: 83 60.197 2.296 0.804 0.566 0.902 0.585 CB 1.667 83 residues pruned to eliminate duplicates Z: 82 62.774 2.318 0.793 0.573 0.938 0.543 CB 1.667 82 residues pruned to eliminate duplicates Z: 61 55.200 2.291 0.795 0.605 0.950 0.500 CB 1.650 61 residues pruned to eliminate duplicates Z: 13 7.741 2.051 0.303 0.269 0.833 0.250 CB 1.305 13 residues pruned to eliminate duplicates Z: 51 52.421 2.335 0.831 0.602 0.900 0.500 CA 1.748 51 residues pruned to eliminate duplicates Z: 63 61.798 2.298 0.924 0.616 0.952 0.629 CB 1.671 63 residues pruned to eliminate duplicates Z: 32 18.687 2.044 0.508 0.327 0.839 0.387 CB 1.570 32 residues pruned to eliminate duplicates Z: 113 69.388 2.253 0.842 0.550 0.938 0.607 CB 1.606 113 residues pruned to eliminate duplicates Z: 9 9.919 2.235 0.290 0.362 0.875 0.500 CB 1.613 9 residues pruned to eliminate duplicates Z: 12 11.230 2.018 0.540 0.385 1.000 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 42 45.042 2.242 0.818 0.637 0.951 0.732 CB 1.596 42 residues pruned to eliminate duplicates Z: 50 41.631 2.240 0.694 0.538 0.959 0.653 CB 1.574 50 residues pruned to eliminate duplicates Z: 92 67.613 2.290 0.861 0.589 0.901 0.604 CB 1.695 92 residues pruned to eliminate duplicates Z: 45 36.842 2.196 0.736 0.471 0.932 0.659 CB 1.611 45 residues pruned to eliminate duplicates Z: 14 19.065 1.962 1.068 0.596 0.769 0.538 CA 1.546 Z: 7 3.480 1.387 0.708 0.351 0.833 0.833 CA 0.845 7 residues pruned to eliminate duplicates Z: 30 27.016 2.066 0.778 0.462 0.897 0.690 CB 1.585 15 residues pruned to eliminate duplicates Z: 6 2.716 1.637 0.518 0.266 0.600 0.400 CA 1.064 6 residues pruned to eliminate duplicates Z: 42 44.377 2.227 0.879 0.640 0.902 0.659 CB 1.610 42 residues pruned to eliminate duplicates Z: 24 27.310 2.144 0.682 0.553 0.913 0.609 CB 1.643 24 residues pruned to eliminate duplicates Z: 21 25.224 2.154 0.910 0.409 0.950 0.500 CB 1.588 21 residues pruned to eliminate duplicates Z: 24 32.056 2.149 0.954 0.540 0.957 0.739 CB 1.599 28 residues pruned to eliminate duplicates Z: 7 5.295 1.754 0.252 0.497 1.000 0.500 CA 0.987 7 residues pruned to eliminate duplicates Z: 24 24.914 2.142 0.843 0.438 0.957 0.565 CB 1.467 24 residues pruned to eliminate duplicates Z: 6 7.728 1.794 0.663 0.455 1.000 0.800 CA 1.212 6 residues pruned to eliminate duplicates Z: 34 26.119 2.054 0.732 0.454 0.970 0.515 CB 1.382 31 residues pruned to eliminate duplicates Z: 7 2.301 1.516 0.112 0.520 0.667 0.500 CB 0.820 7 residues pruned to eliminate duplicates Z: 26 32.641 2.165 1.027 0.450 0.960 0.680 CB 1.631 26 residues pruned to eliminate duplicates Z: 6 5.048 1.650 0.722 0.340 0.800 0.600 CA 1.182 6 residues pruned to eliminate duplicates Z: 48 45.078 2.286 0.813 0.500 0.915 0.660 CA 1.735 48 residues pruned to eliminate duplicates Z: 104 68.516 2.274 0.822 0.497 0.951 0.544 CB 1.717 104 residues pruned to eliminate duplicates Z: 35 32.537 2.149 0.835 0.553 0.882 0.529 CB 1.524 35 residues pruned to eliminate duplicates Z: 76 66.827 2.301 0.970 0.550 0.933 0.640 CB 1.737 76 residues pruned to eliminate duplicates Z: 48 51.011 2.311 0.840 0.529 0.957 0.638 CA 1.775 48 residues pruned to eliminate duplicates Z: 48 52.049 2.288 0.928 0.523 0.936 0.638 CB 1.797 48 residues pruned to eliminate duplicates Z: 77 62.889 2.275 0.899 0.543 0.947 0.684 CA 1.689 77 residues pruned to eliminate duplicates Z: 50 51.845 2.271 0.891 0.503 0.959 0.653 CB 1.793 50 residues pruned to eliminate duplicates Z: 6 15.277 2.339 1.118 0.456 1.000 0.800 CA 1.442 6 residues pruned to eliminate duplicates Z: 48 47.439 2.299 0.961 0.460 0.915 0.574 CB 1.747 48 residues pruned to eliminate duplicates Z: 47 48.340 2.325 0.933 0.483 0.913 0.652 CB 1.767 47 residues pruned to eliminate duplicates Z: 105 64.041 2.256 0.877 0.492 0.894 0.615 CB 1.672 105 residues pruned to eliminate duplicates Z: 49 48.514 2.287 0.918 0.513 0.917 0.688 CB 1.721 49 residues pruned to eliminate duplicates Z: 6 4.148 1.655 0.852 0.282 1.000 0.400 CB 0.774 6 residues pruned to eliminate duplicates Z: 29 35.181 2.279 0.968 0.426 0.929 0.714 CB 1.724 29 residues pruned to eliminate duplicates Z: 46 53.068 2.334 0.947 0.482 0.978 0.644 CB 1.812 46 residues pruned to eliminate duplicates Z: 33 25.801 2.120 0.849 0.341 0.812 0.469 CA 1.703 33 residues pruned to eliminate duplicates Z: 98 65.005 2.276 0.865 0.506 0.938 0.619 CB 1.647 98 residues pruned to eliminate duplicates Z: 39 39.143 2.273 0.902 0.430 0.947 0.632 CB 1.667 39 residues pruned to eliminate duplicates Z: 6 7.549 1.788 0.429 0.404 1.000 0.800 CB 1.462 6 residues pruned to eliminate duplicates Z: 32 34.977 2.212 0.874 0.484 0.935 0.645 CB 1.646 32 residues pruned to eliminate duplicates Z: 47 40.834 2.292 0.806 0.441 0.935 0.630 CB 1.653 47 residues pruned to eliminate duplicates Z: 48 46.799 2.318 0.853 0.468 0.936 0.638 CB 1.754 48 residues pruned to eliminate duplicates Z: 128 78.114 2.262 0.863 0.557 0.953 0.551 CB 1.633 128 residues pruned to eliminate duplicates Z: 128 76.120 2.284 0.871 0.533 0.921 0.543 CB 1.661 128 residues pruned to eliminate duplicates Z: 69 48.802 2.261 0.865 0.459 0.882 0.632 CB 1.658 75 residues pruned to eliminate duplicates Z: 6 2.620 1.903 0.463 0.293 0.600 0.200 CA 0.884 6 residues pruned to eliminate duplicates Z: 17 22.468 2.327 0.795 0.414 0.875 0.500 CA 1.681 17 residues pruned to eliminate duplicates Z: 47 39.973 2.264 0.861 0.414 0.891 0.543 CB 1.717 47 residues pruned to eliminate duplicates Z: 7 10.348 1.991 0.623 0.564 0.833 0.833 CA 1.475 7 residues pruned to eliminate duplicates Z: 19 24.644 2.224 1.020 0.349 0.889 0.611 CB 1.713 16 residues pruned to eliminate duplicates Z: 32 27.423 2.176 0.844 0.346 0.839 0.581 CB 1.729 32 residues pruned to eliminate duplicates Z: 6 6.229 1.948 0.959 0.283 0.800 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 47 49.514 2.322 1.003 0.513 0.913 0.674 CB 1.697 50 residues pruned to eliminate duplicates Z: 6 6.681 1.651 0.851 0.440 1.000 0.800 CA 1.040 6 residues pruned to eliminate duplicates Z: 31 31.354 2.203 0.944 0.389 0.900 0.567 CB 1.670 31 residues pruned to eliminate duplicates 229 residues left after pruning, divided into chains as follows: A: 7 B: 76 C: 23 D: 77 E: 46 CC for partial structure against native data = 37.77 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.815, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.830, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.850, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.856, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.857, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.859, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.858, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1861 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 354 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 35.703 2.367 0.605 0.897 0.905 0.667 CA 1.622 B: 120 76.349 2.296 0.868 0.558 0.908 0.571 CB 1.700 C: 11 21.000 2.175 0.487 0.908 1.000 0.700 CB 1.458 D: 16 29.696 2.350 0.688 0.860 0.933 0.733 CA 1.523 14 residues pruned to eliminate duplicates E: 11 19.724 1.995 0.712 0.873 0.900 0.900 CA 1.477 11 residues pruned to eliminate duplicates F: 20 40.967 2.424 0.678 0.926 0.947 0.526 CA 1.710 24 residues pruned to eliminate duplicates G: 13 22.410 2.080 1.359 0.552 0.833 0.500 CA 1.504 H: 22 51.991 2.348 0.944 0.940 0.952 0.667 CB 1.812 20 residues pruned to eliminate duplicates I: 22 38.168 2.369 0.517 0.934 1.000 0.762 CA 1.616 21 residues pruned to eliminate duplicates J: 10 23.813 2.242 0.652 0.898 1.000 0.889 CA 1.532 10 residues pruned to eliminate duplicates K: 21 50.190 2.314 1.152 0.950 0.950 0.550 CB 1.636 18 residues pruned to eliminate duplicates L: 22 48.856 2.379 0.831 0.933 0.952 0.810 CB 1.793 22 residues pruned to eliminate duplicates M: 62 45.283 2.218 0.713 0.481 0.918 0.607 CA 1.694 62 residues pruned to eliminate duplicates N: 22 41.534 2.315 1.001 0.946 0.857 0.429 CA 1.578 22 residues pruned to eliminate duplicates O: 8 21.098 2.377 0.549 0.865 1.000 0.714 CB 1.587 8 residues pruned to eliminate duplicates P: 23 39.449 2.308 0.641 0.931 0.955 0.909 CA 1.625 23 residues pruned to eliminate duplicates Q: 13 18.015 1.965 0.527 0.865 1.000 0.667 CA 1.270 12 residues pruned to eliminate duplicates R: 22 47.125 2.409 0.756 0.937 0.952 0.667 CA 1.777 22 residues pruned to eliminate duplicates S: 23 58.628 2.402 1.199 0.899 0.955 0.909 CA 1.772 23 residues pruned to eliminate duplicates T: 94 71.352 2.300 0.996 0.561 0.925 0.527 CB 1.643 94 residues pruned to eliminate duplicates U: 29 28.459 2.252 0.604 0.450 0.964 0.607 CB 1.625 29 residues pruned to eliminate duplicates V: 108 66.840 2.242 0.799 0.549 0.925 0.533 CB 1.650 51 residues pruned to eliminate duplicates W: 48 49.545 2.296 0.992 0.484 0.915 0.617 CB 1.756 48 residues pruned to eliminate duplicates X: 15 20.587 2.011 0.756 0.425 1.000 0.786 CA 1.685 Y: 108 74.841 2.296 0.866 0.579 0.963 0.598 CB 1.627 105 residues pruned to eliminate duplicates Z: 38 34.658 2.188 0.788 0.467 0.892 0.568 CB 1.688 42 residues pruned to eliminate duplicates Z: 22 42.311 2.387 0.702 0.935 1.000 0.810 CA 1.585 23 residues pruned to eliminate duplicates Z: 12 16.888 1.789 0.674 0.810 1.000 0.909 CA 1.298 12 residues pruned to eliminate duplicates Z: 21 60.155 2.503 1.398 0.940 0.900 0.450 CB 1.730 21 residues pruned to eliminate duplicates Z: 9 21.528 2.112 0.515 0.889 1.000 0.875 CA 1.713 9 residues pruned to eliminate duplicates Z: 21 33.316 2.349 0.596 0.902 1.000 0.700 CA 1.418 21 residues pruned to eliminate duplicates Z: 12 14.580 1.919 0.274 0.883 0.909 0.818 CA 1.430 12 residues pruned to eliminate duplicates Z: 24 44.763 2.268 0.897 0.883 0.957 0.522 CA 1.640 24 residues pruned to eliminate duplicates Z: 42 40.934 2.271 0.870 0.437 0.927 0.659 CB 1.734 42 residues pruned to eliminate duplicates Z: 22 36.952 2.253 0.992 0.929 0.810 0.476 CB 1.553 22 residues pruned to eliminate duplicates Z: 23 52.849 2.362 0.978 0.902 0.955 0.591 CA 1.802 23 residues pruned to eliminate duplicates Z: 21 60.804 2.392 1.215 0.932 1.000 0.400 CB 1.792 21 residues pruned to eliminate duplicates Z: 27 35.025 2.204 1.004 0.502 0.962 0.615 CB 1.615 27 residues pruned to eliminate duplicates Z: 23 38.077 2.263 0.810 0.907 0.955 0.682 CA 1.476 22 residues pruned to eliminate duplicates Z: 22 19.714 2.212 0.535 0.404 0.905 0.476 CB 1.550 22 residues pruned to eliminate duplicates Z: 48 48.645 2.270 0.936 0.497 0.979 0.681 CB 1.655 48 residues pruned to eliminate duplicates Z: 70 54.224 2.250 0.906 0.512 0.899 0.507 CB 1.673 70 residues pruned to eliminate duplicates Z: 10 18.300 2.108 0.709 0.900 0.889 0.778 CA 1.360 10 residues pruned to eliminate duplicates Z: 31 34.105 2.173 0.799 0.590 0.900 0.633 CA 1.623 31 residues pruned to eliminate duplicates Z: 22 23.278 2.217 0.258 0.896 1.000 0.810 CA 1.304 22 residues pruned to eliminate duplicates Z: 22 51.303 2.412 0.908 0.947 0.952 0.619 CB 1.765 22 residues pruned to eliminate duplicates Z: 18 15.798 1.855 0.577 0.405 0.941 0.647 CA 1.537 18 residues pruned to eliminate duplicates Z: 47 44.439 2.268 0.815 0.492 0.935 0.587 CB 1.716 47 residues pruned to eliminate duplicates Z: 46 44.837 2.357 0.863 0.469 0.889 0.644 CB 1.767 46 residues pruned to eliminate duplicates Z: 13 15.904 1.897 0.322 0.786 0.917 0.833 CB 1.553 13 residues pruned to eliminate duplicates Z: 53 36.082 2.074 0.624 0.603 0.923 0.654 CB 1.459 53 residues pruned to eliminate duplicates Z: 20 25.429 2.339 0.650 0.463 0.895 0.579 CA 1.754 20 residues pruned to eliminate duplicates Z: 10 26.352 2.107 0.881 0.792 1.000 0.444 CA 1.715 10 residues pruned to eliminate duplicates Z: 42 48.530 2.318 0.901 0.519 0.927 0.585 CB 1.822 42 residues pruned to eliminate duplicates Z: 95 68.538 2.293 0.829 0.511 0.947 0.723 CA 1.761 95 residues pruned to eliminate duplicates Z: 11 15.266 1.925 0.800 0.813 0.900 0.600 CA 1.179 11 residues pruned to eliminate duplicates Z: 48 39.317 2.103 1.034 0.466 0.915 0.681 CB 1.517 48 residues pruned to eliminate duplicates Z: 83 62.294 2.270 0.877 0.591 0.902 0.488 CB 1.639 83 residues pruned to eliminate duplicates Z: 23 35.946 2.316 0.569 0.900 0.955 0.773 CA 1.579 23 residues pruned to eliminate duplicates Z: 12 21.313 1.985 0.684 0.837 1.000 0.727 CB 1.438 12 residues pruned to eliminate duplicates Z: 21 38.618 2.389 0.642 0.942 1.000 0.750 CA 1.526 21 residues pruned to eliminate duplicates Z: 23 37.460 2.293 0.575 0.925 0.955 0.773 CA 1.626 23 residues pruned to eliminate duplicates Z: 21 51.243 2.452 0.998 0.939 0.900 0.550 CB 1.806 21 residues pruned to eliminate duplicates Z: 15 25.982 1.841 1.044 0.850 1.000 0.571 CB 1.367 15 residues pruned to eliminate duplicates Z: 7 17.221 1.944 0.682 0.852 1.000 0.833 O 1.590 7 residues pruned to eliminate duplicates Z: 14 22.101 2.407 0.378 0.915 0.923 0.769 CA 1.415 14 residues pruned to eliminate duplicates Z: 52 36.028 2.185 0.761 0.501 0.863 0.510 CB 1.518 52 residues pruned to eliminate duplicates Z: 13 23.928 2.041 0.680 0.890 1.000 0.750 CA 1.450 13 residues pruned to eliminate duplicates Z: 19 16.547 1.927 0.634 0.473 0.889 0.444 CB 1.431 19 residues pruned to eliminate duplicates Z: 22 34.062 2.289 0.626 0.937 0.952 0.619 CA 1.460 22 residues pruned to eliminate duplicates Z: 27 35.806 2.162 1.100 0.533 0.923 0.615 CB 1.623 27 residues pruned to eliminate duplicates Z: 15 17.722 1.873 0.709 0.882 0.786 0.714 CB 1.363 15 residues pruned to eliminate duplicates Z: 19 17.075 2.044 0.786 0.429 0.833 0.611 CB 1.424 19 residues pruned to eliminate duplicates Z: 14 24.065 1.910 0.870 0.836 0.923 0.615 CA 1.516 14 residues pruned to eliminate duplicates Z: 12 14.508 2.070 0.325 0.852 0.909 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 16 25.821 2.334 0.575 0.937 1.000 0.800 CA 1.262 16 residues pruned to eliminate duplicates Z: 20 25.524 2.204 0.864 0.464 0.895 0.474 CB 1.652 20 residues pruned to eliminate duplicates Z: 50 41.315 2.264 0.595 0.535 0.959 0.653 CA 1.647 50 residues pruned to eliminate duplicates Z: 15 25.506 1.855 0.873 0.846 1.000 0.643 CB 1.458 15 residues pruned to eliminate duplicates Z: 28 27.045 2.223 0.716 0.434 0.889 0.481 CA 1.642 28 residues pruned to eliminate duplicates Z: 10 20.398 2.048 0.774 0.924 1.000 0.333 CA 1.314 10 residues pruned to eliminate duplicates Z: 9 12.073 2.041 0.984 0.389 0.875 0.375 N 1.356 Z: 8 9.636 1.934 0.765 0.612 0.714 0.714 N 1.344 7 residues pruned to eliminate duplicates Z: 21 24.018 2.282 0.325 0.923 0.950 0.900 CA 1.314 21 residues pruned to eliminate duplicates Z: 22 53.461 2.419 1.162 0.907 0.905 0.333 CB 1.752 22 residues pruned to eliminate duplicates Z: 10 5.835 1.663 0.223 0.550 0.778 0.667 CB 1.171 Z: 77 53.458 2.260 0.872 0.496 0.895 0.645 CB 1.627 77 residues pruned to eliminate duplicates Z: 26 29.203 2.367 0.621 0.465 0.920 0.680 CA 1.714 26 residues pruned to eliminate duplicates Z: 30 44.622 2.270 0.899 0.643 1.000 0.655 CA 1.682 30 residues pruned to eliminate duplicates Z: 103 63.456 2.268 0.731 0.488 0.951 0.598 CB 1.703 103 residues pruned to eliminate duplicates Z: 126 86.912 2.330 0.940 0.570 0.960 0.592 CB 1.675 124 residues pruned to eliminate duplicates Z: 10 15.173 2.085 0.352 0.852 1.000 0.667 CA 1.328 10 residues pruned to eliminate duplicates Z: 48 48.563 2.304 0.895 0.476 0.936 0.660 CB 1.776 48 residues pruned to eliminate duplicates Z: 26 30.858 2.151 0.905 0.541 0.920 0.560 CB 1.573 26 residues pruned to eliminate duplicates Z: 68 67.867 2.295 1.018 0.631 0.896 0.522 CB 1.768 68 residues pruned to eliminate duplicates Z: 14 26.817 2.391 0.704 0.923 0.923 0.462 CA 1.390 14 residues pruned to eliminate duplicates Z: 22 42.743 2.284 1.078 0.924 0.905 0.476 CA 1.525 22 residues pruned to eliminate duplicates Z: 24 32.729 2.098 1.108 0.828 0.739 0.261 CB 1.571 24 residues pruned to eliminate duplicates Z: 57 45.821 2.287 0.672 0.513 0.946 0.679 CA 1.671 57 residues pruned to eliminate duplicates Z: 15 38.428 2.436 0.900 0.933 0.929 0.571 CA 1.668 15 residues pruned to eliminate duplicates Z: 10 13.548 2.065 0.275 0.879 1.000 0.778 CA 1.244 10 residues pruned to eliminate duplicates Z: 22 25.258 2.209 0.357 0.934 0.952 0.905 CA 1.346 22 residues pruned to eliminate duplicates Z: 49 42.929 2.286 0.864 0.462 0.917 0.625 CB 1.650 49 residues pruned to eliminate duplicates Z: 22 30.205 2.258 0.624 0.921 1.000 0.905 CA 1.265 22 residues pruned to eliminate duplicates Z: 22 41.218 2.279 1.019 0.914 0.905 0.429 CB 1.528 22 residues pruned to eliminate duplicates Z: 72 54.753 2.311 0.691 0.598 0.958 0.549 CA 1.581 72 residues pruned to eliminate duplicates Z: 46 43.630 2.285 0.785 0.470 0.933 0.667 CA 1.761 46 residues pruned to eliminate duplicates Z: 24 36.836 2.140 0.763 0.901 1.000 0.609 CA 1.453 25 residues pruned to eliminate duplicates Z: 67 57.820 2.292 0.911 0.576 0.924 0.636 CA 1.633 67 residues pruned to eliminate duplicates Z: 31 31.151 2.118 0.875 0.561 0.833 0.600 CB 1.619 31 residues pruned to eliminate duplicates Z: 11 16.545 1.977 0.462 0.851 0.900 0.700 CA 1.489 11 residues pruned to eliminate duplicates Z: 29 18.292 2.034 0.666 0.349 0.821 0.643 CB 1.463 29 residues pruned to eliminate duplicates Z: 10 17.169 2.117 0.660 0.860 0.778 0.556 CA 1.539 10 residues pruned to eliminate duplicates Z: 125 76.788 2.282 0.852 0.566 0.944 0.589 CB 1.622 125 residues pruned to eliminate duplicates Z: 12 17.556 1.938 0.507 0.874 1.000 0.727 CB 1.319 12 residues pruned to eliminate duplicates Z: 68 58.232 2.250 0.872 0.651 0.940 0.493 CA 1.561 68 residues pruned to eliminate duplicates Z: 25 30.570 2.216 0.984 0.493 0.875 0.500 CB 1.633 25 residues pruned to eliminate duplicates Z: 12 9.211 1.831 0.874 0.372 0.636 0.455 CB 1.458 9 residues pruned to eliminate duplicates Z: 50 39.850 2.079 0.867 0.576 0.878 0.653 CB 1.553 50 residues pruned to eliminate duplicates Z: 10 30.831 2.222 0.943 0.893 1.000 0.667 CA 1.709 10 residues pruned to eliminate duplicates Z: 95 69.102 2.298 0.862 0.508 0.957 0.649 CA 1.726 95 residues pruned to eliminate duplicates Z: 7 4.983 1.739 0.229 0.693 0.833 0.500 CB 0.957 Z: 84 63.569 2.265 0.889 0.561 0.940 0.554 CA 1.635 84 residues pruned to eliminate duplicates Z: 18 28.462 2.225 0.981 0.488 0.941 0.529 CB 1.685 18 residues pruned to eliminate duplicates Z: 82 60.719 2.276 0.767 0.582 0.951 0.469 CB 1.631 82 residues pruned to eliminate duplicates Z: 23 38.699 2.326 0.611 0.925 1.000 0.773 CA 1.546 23 residues pruned to eliminate duplicates Z: 10 15.714 1.908 0.561 0.864 1.000 0.778 CB 1.289 10 residues pruned to eliminate duplicates Z: 65 42.454 2.197 0.673 0.492 0.922 0.531 CB 1.579 65 residues pruned to eliminate duplicates Z: 7 6.395 1.729 0.730 0.326 0.833 0.667 CB 1.267 4 residues pruned to eliminate duplicates Z: 10 15.522 2.007 0.303 0.885 1.000 1.000 CA 1.428 10 residues pruned to eliminate duplicates Z: 10 6.384 1.689 0.317 0.463 0.778 0.222 CA 1.276 10 residues pruned to eliminate duplicates Z: 7 7.356 1.900 0.243 0.530 0.833 0.667 N 1.481 Z: 11 8.563 1.973 0.344 0.474 0.900 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 35 35.490 2.222 0.837 0.469 0.912 0.647 CA 1.688 35 residues pruned to eliminate duplicates Z: 20 38.660 2.221 1.013 0.906 0.947 0.421 CB 1.489 20 residues pruned to eliminate duplicates Z: 32 37.555 2.194 0.883 0.593 0.935 0.710 CB 1.597 32 residues pruned to eliminate duplicates Z: 27 28.770 2.298 0.690 0.463 0.846 0.577 CB 1.784 27 residues pruned to eliminate duplicates Z: 29 37.066 2.238 0.985 0.488 0.964 0.607 CB 1.655 29 residues pruned to eliminate duplicates Z: 39 32.722 2.194 0.803 0.439 0.921 0.658 CB 1.551 39 residues pruned to eliminate duplicates Z: 41 51.580 2.324 0.970 0.522 0.950 0.725 CA 1.835 41 residues pruned to eliminate duplicates Z: 10 8.278 1.881 0.574 0.658 0.667 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 9 11.795 1.952 0.561 0.807 0.875 0.500 CA 1.196 9 residues pruned to eliminate duplicates Z: 14 13.648 1.855 0.380 0.840 0.846 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 116 76.405 2.301 0.852 0.578 0.930 0.617 CB 1.666 116 residues pruned to eliminate duplicates Z: 16 9.738 1.702 0.663 0.419 0.800 0.667 N 1.208 Z: 6 8.063 1.762 0.257 0.844 1.000 0.800 CA 1.212 6 residues pruned to eliminate duplicates Z: 11 17.498 2.065 1.133 0.575 0.900 0.700 CB 1.299 11 residues pruned to eliminate duplicates Z: 82 66.851 2.273 0.921 0.575 0.975 0.580 CA 1.622 84 residues pruned to eliminate duplicates Z: 61 45.499 2.200 0.788 0.486 0.900 0.583 CB 1.683 61 residues pruned to eliminate duplicates Z: 35 51.141 2.312 0.923 0.765 0.882 0.412 CB 1.768 35 residues pruned to eliminate duplicates Z: 13 16.172 1.908 0.778 0.810 0.833 0.500 CB 1.260 13 residues pruned to eliminate duplicates Z: 6 8.027 1.933 -0.163 0.819 1.000 1.000 C 1.682 Z: 104 62.087 2.291 0.753 0.485 0.922 0.631 CB 1.677 104 residues pruned to eliminate duplicates Z: 10 7.036 1.964 -0.215 0.483 0.889 0.667 N 1.742 Z: 84 52.649 2.173 0.864 0.490 0.904 0.554 CB 1.595 84 residues pruned to eliminate duplicates Z: 9 8.792 1.956 -0.076 0.626 0.875 0.625 O 1.745 10 residues pruned to eliminate duplicates Z: 12 29.029 2.129 1.025 0.912 1.000 0.545 CB 1.437 12 residues pruned to eliminate duplicates Z: 24 26.233 2.107 0.511 0.890 0.957 0.826 CA 1.292 24 residues pruned to eliminate duplicates Z: 14 13.686 1.960 0.525 0.532 0.846 0.538 CB 1.453 14 residues pruned to eliminate duplicates Z: 9 8.100 1.854 0.031 0.767 1.000 0.750 CB 1.182 9 residues pruned to eliminate duplicates Z: 12 20.266 1.919 0.870 0.849 1.000 0.455 CB 1.262 12 residues pruned to eliminate duplicates Z: 13 13.783 1.937 0.272 0.825 0.917 0.750 CA 1.330 13 residues pruned to eliminate duplicates Z: 20 22.271 2.179 0.690 0.415 0.947 0.632 CA 1.601 20 residues pruned to eliminate duplicates Z: 18 20.492 2.080 0.664 0.515 0.941 0.706 CB 1.504 18 residues pruned to eliminate duplicates Z: 10 4.865 1.726 0.096 0.673 0.889 0.556 CB 0.822 Z: 35 56.879 2.342 1.111 0.762 0.941 0.529 CA 1.661 35 residues pruned to eliminate duplicates Z: 23 41.034 2.262 0.696 0.910 0.955 0.818 CA 1.694 23 residues pruned to eliminate duplicates Z: 7 6.370 1.917 -0.191 0.764 1.000 0.833 CB 1.327 Z: 12 20.200 1.978 0.766 0.815 0.909 0.545 CB 1.458 12 residues pruned to eliminate duplicates Z: 6 3.984 1.862 -0.273 0.605 1.000 0.600 CB 1.192 5 residues pruned to eliminate duplicates Z: 12 20.985 2.075 0.887 0.902 0.909 0.545 CB 1.268 12 residues pruned to eliminate duplicates Z: 17 21.862 2.147 0.547 0.522 0.938 0.562 CA 1.717 17 residues pruned to eliminate duplicates Z: 22 39.489 2.322 0.705 0.916 1.000 0.810 CA 1.538 22 residues pruned to eliminate duplicates Z: 31 33.716 2.218 0.709 0.665 0.900 0.700 CB 1.549 31 residues pruned to eliminate duplicates Z: 48 47.977 2.263 0.872 0.500 0.936 0.660 CA 1.765 48 residues pruned to eliminate duplicates Z: 26 21.874 2.065 0.613 0.457 0.920 0.560 CB 1.491 26 residues pruned to eliminate duplicates Z: 32 38.288 2.242 0.799 0.612 0.968 0.645 CB 1.585 32 residues pruned to eliminate duplicates Z: 23 39.168 2.272 0.645 0.919 0.955 0.591 CA 1.650 23 residues pruned to eliminate duplicates Z: 23 38.204 2.259 0.567 0.937 1.000 0.955 CA 1.601 23 residues pruned to eliminate duplicates Z: 18 12.672 1.856 0.646 0.379 0.824 0.412 CB 1.391 18 residues pruned to eliminate duplicates Z: 20 29.961 2.131 0.857 0.585 0.947 0.579 CB 1.690 20 residues pruned to eliminate duplicates Z: 11 19.237 1.869 0.806 0.878 0.900 0.700 CB 1.453 11 residues pruned to eliminate duplicates Z: 56 40.095 2.210 0.773 0.466 0.891 0.636 CB 1.602 56 residues pruned to eliminate duplicates Z: 14 14.345 2.098 0.582 0.428 0.846 0.692 CA 1.527 14 residues pruned to eliminate duplicates Z: 11 15.038 2.264 0.403 0.916 0.900 0.600 CA 1.174 11 residues pruned to eliminate duplicates Z: 51 52.296 2.316 0.927 0.601 0.900 0.420 CA 1.672 51 residues pruned to eliminate duplicates Z: 56 46.536 2.206 0.762 0.585 0.909 0.709 CB 1.637 66 residues pruned to eliminate duplicates Z: 77 67.625 2.331 0.928 0.611 0.934 0.553 CA 1.664 50 residues pruned to eliminate duplicates Z: 6 2.153 1.225 0.671 0.460 1.000 0.600 CB 0.490 Z: 80 60.802 2.320 0.835 0.595 0.899 0.481 CA 1.632 80 residues pruned to eliminate duplicates Z: 10 21.298 2.164 0.949 0.604 0.889 0.889 CB 1.715 10 residues pruned to eliminate duplicates Z: 9 28.964 2.167 0.877 0.921 1.000 1.000 CB 1.771 9 residues pruned to eliminate duplicates Z: 9 16.550 2.117 0.513 0.833 1.000 1.000 CA 1.370 9 residues pruned to eliminate duplicates Z: 6 3.557 1.644 0.392 0.698 0.600 0.400 CA 0.967 6 residues pruned to eliminate duplicates Z: 11 19.047 2.096 0.436 0.838 1.000 0.900 CB 1.496 11 residues pruned to eliminate duplicates Z: 14 24.602 1.790 0.996 0.860 1.000 0.385 CB 1.404 11 residues pruned to eliminate duplicates Z: 55 50.648 2.266 0.885 0.494 0.963 0.648 CB 1.686 55 residues pruned to eliminate duplicates Z: 6 2.556 1.243 0.516 0.510 1.000 0.800 CB 0.600 Z: 37 33.660 2.159 0.824 0.546 0.861 0.694 CB 1.582 37 residues pruned to eliminate duplicates Z: 39 38.824 2.211 0.807 0.559 0.921 0.684 CB 1.616 39 residues pruned to eliminate duplicates 6 1.882 1.367 0.767 0.358 0.800 0.400 CB 0.508 ? Z: 80 55.001 2.227 0.789 0.556 0.937 0.430 CB 1.570 80 residues pruned to eliminate duplicates Z: 44 38.652 2.219 0.543 0.546 0.977 0.651 CA 1.685 44 residues pruned to eliminate duplicates Z: 6 4.106 1.660 0.347 0.486 0.800 0.200 CB 1.041 Z: 6 3.754 1.721 0.352 0.371 0.800 0.600 CA 1.036 Z: 34 47.586 2.375 0.897 0.763 0.848 0.636 CA 1.716 34 residues pruned to eliminate duplicates Z: 13 18.705 2.131 0.584 0.520 0.917 0.667 CA 1.710 13 residues pruned to eliminate duplicates Z: 78 58.758 2.260 0.829 0.516 0.935 0.623 CA 1.704 78 residues pruned to eliminate duplicates Z: 8 4.218 1.720 -0.259 0.695 0.857 0.714 CB 1.222 6 residues pruned to eliminate duplicates Z: 14 20.602 1.945 0.839 0.601 0.923 0.846 CA 1.572 14 residues pruned to eliminate duplicates Z: 58 39.422 2.208 0.602 0.514 0.930 0.684 CB 1.566 58 residues pruned to eliminate duplicates Z: 16 17.240 2.082 0.602 0.446 0.933 0.467 CA 1.511 16 residues pruned to eliminate duplicates Z: 6 6.407 1.748 -0.009 0.872 1.000 1.000 CB 1.205 Z: 11 6.245 1.767 0.290 0.518 0.700 0.600 CB 1.215 10 residues pruned to eliminate duplicates Z: 46 53.098 2.285 0.960 0.534 0.978 0.756 CA 1.748 46 residues pruned to eliminate duplicates Z: 14 12.380 1.938 0.374 0.480 0.923 0.538 CB 1.426 14 residues pruned to eliminate duplicates Z: 17 22.005 2.137 1.053 0.416 0.875 0.625 CB 1.564 17 residues pruned to eliminate duplicates Z: 64 43.846 2.200 0.843 0.467 0.921 0.635 CB 1.531 59 residues pruned to eliminate duplicates Z: 7 5.658 1.925 -0.121 0.635 0.833 0.667 O 1.443 7 residues pruned to eliminate duplicates Z: 8 5.001 1.822 0.063 0.624 0.857 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 49 45.239 2.240 0.717 0.618 0.917 0.625 CB 1.658 49 residues pruned to eliminate duplicates Z: 29 21.790 1.954 0.732 0.425 0.857 0.571 CB 1.535 29 residues pruned to eliminate duplicates Z: 10 7.366 1.859 0.222 0.492 0.889 0.444 CB 1.226 Z: 69 51.616 2.248 0.650 0.552 0.956 0.662 CB 1.678 69 residues pruned to eliminate duplicates Z: 19 30.304 2.166 0.763 0.870 0.889 0.611 CB 1.536 19 residues pruned to eliminate duplicates Z: 16 22.508 1.963 0.774 0.559 1.000 0.733 CA 1.576 14 residues pruned to eliminate duplicates Z: 9 10.312 1.803 1.070 0.690 1.000 0.625 CB 0.821 15 residues pruned to eliminate duplicates Z: 13 16.541 1.747 0.755 0.854 1.000 0.750 CB 1.150 13 residues pruned to eliminate duplicates Z: 49 49.771 2.325 0.844 0.619 0.896 0.542 CB 1.672 49 residues pruned to eliminate duplicates Z: 12 26.471 2.162 1.003 0.837 0.909 0.455 CB 1.517 12 residues pruned to eliminate duplicates Z: 7 7.744 1.957 0.498 0.634 0.833 0.500 CA 1.140 7 residues pruned to eliminate duplicates Z: 7 4.525 1.865 0.105 0.516 0.833 0.500 CB 1.059 4 residues pruned to eliminate duplicates Z: 57 46.417 2.220 0.653 0.577 0.946 0.643 CB 1.658 57 residues pruned to eliminate duplicates Z: 36 29.951 2.042 0.617 0.522 0.943 0.571 CB 1.591 36 residues pruned to eliminate duplicates Z: 47 46.749 2.274 0.981 0.463 0.935 0.543 CB 1.700 47 residues pruned to eliminate duplicates Z: 12 16.676 2.055 0.767 0.837 0.909 0.545 CB 1.139 12 residues pruned to eliminate duplicates Z: 72 51.213 2.165 0.878 0.514 0.958 0.606 CB 1.540 72 residues pruned to eliminate duplicates Z: 10 20.565 2.169 1.011 0.627 0.889 0.667 CB 1.568 10 residues pruned to eliminate duplicates Z: 6 2.910 1.260 0.415 0.564 1.000 0.600 CA 0.686 Z: 38 39.079 2.169 0.737 0.546 0.973 0.595 CB 1.676 34 residues pruned to eliminate duplicates Z: 78 59.888 2.227 0.859 0.621 0.935 0.597 CA 1.572 78 residues pruned to eliminate duplicates Z: 10 13.093 1.951 0.783 0.527 0.889 0.556 N 1.374 10 residues pruned to eliminate duplicates Z: 36 55.604 2.349 0.974 0.731 0.943 0.543 CA 1.747 36 residues pruned to eliminate duplicates Z: 12 19.520 1.880 0.641 0.867 1.000 0.818 CA 1.395 12 residues pruned to eliminate duplicates Z: 84 63.855 2.245 0.853 0.602 0.940 0.494 CA 1.627 84 residues pruned to eliminate duplicates Z: 13 8.859 1.515 0.734 0.426 0.917 0.750 N 1.147 10 residues pruned to eliminate duplicates 7 1.866 1.389 0.516 0.312 0.667 0.500 N 0.669 ? Z: 107 71.917 2.291 0.827 0.553 0.943 0.500 CB 1.680 107 residues pruned to eliminate duplicates Z: 69 40.209 2.161 0.695 0.470 0.897 0.588 CB 1.530 69 residues pruned to eliminate duplicates Z: 9 11.259 1.633 0.743 0.705 1.000 0.750 CA 1.161 Using tripeptides from previous cycle as seeds Z: 14 5.624 1.803 -0.008 0.388 0.846 0.538 CB 1.160 Z: 6 9.020 2.044 0.763 0.289 1.000 0.600 CB 1.418 6 residues pruned to eliminate duplicates Z: 50 61.115 2.370 0.909 0.639 0.980 0.612 CA 1.729 50 residues pruned to eliminate duplicates Z: 52 49.747 2.322 0.738 0.602 0.941 0.588 CA 1.664 52 residues pruned to eliminate duplicates Z: 28 30.944 2.208 0.716 0.451 0.963 0.704 CB 1.716 28 residues pruned to eliminate duplicates Z: 51 56.762 2.337 0.949 0.621 0.940 0.540 CA 1.673 51 residues pruned to eliminate duplicates Z: 19 15.901 2.045 0.705 0.494 0.833 0.556 CB 1.298 19 residues pruned to eliminate duplicates Z: 28 26.206 2.183 0.684 0.437 0.926 0.481 CA 1.582 28 residues pruned to eliminate duplicates Z: 62 61.485 2.322 0.948 0.623 0.918 0.410 CB 1.688 62 residues pruned to eliminate duplicates Z: 63 45.292 2.197 0.741 0.507 0.935 0.532 CB 1.597 63 residues pruned to eliminate duplicates Z: 80 67.239 2.317 0.832 0.591 0.962 0.532 CB 1.698 80 residues pruned to eliminate duplicates Z: 14 17.177 2.095 0.593 0.803 0.846 0.462 CB 1.294 14 residues pruned to eliminate duplicates Z: 82 68.687 2.294 0.932 0.593 0.938 0.543 CB 1.678 82 residues pruned to eliminate duplicates Z: 61 67.375 2.336 0.983 0.655 0.967 0.617 CB 1.682 61 residues pruned to eliminate duplicates Z: 38 30.894 2.199 0.648 0.556 0.892 0.568 CB 1.488 38 residues pruned to eliminate duplicates Z: 32 36.574 2.253 0.824 0.580 0.903 0.548 CB 1.638 32 residues pruned to eliminate duplicates Z: 56 45.798 2.190 0.805 0.554 0.945 0.600 CB 1.567 56 residues pruned to eliminate duplicates Z: 59 64.686 2.327 0.928 0.657 0.966 0.500 CB 1.695 59 residues pruned to eliminate duplicates Z: 31 34.970 2.261 0.769 0.613 0.867 0.600 CB 1.654 31 residues pruned to eliminate duplicates Z: 33 38.974 2.207 0.891 0.597 0.969 0.656 CB 1.553 33 residues pruned to eliminate duplicates Z: 68 71.969 2.339 0.940 0.664 0.940 0.582 CB 1.771 68 residues pruned to eliminate duplicates Z: 36 34.264 2.170 0.788 0.590 0.914 0.600 CB 1.498 36 residues pruned to eliminate duplicates Z: 42 35.379 2.186 0.893 0.523 0.902 0.610 CB 1.446 42 residues pruned to eliminate duplicates Z: 81 68.181 2.305 0.963 0.595 0.938 0.613 CB 1.642 81 residues pruned to eliminate duplicates Z: 30 23.628 2.130 0.877 0.465 0.759 0.483 CB 1.499 30 residues pruned to eliminate duplicates Z: 60 37.174 2.135 0.717 0.459 0.898 0.644 CA 1.532 60 residues pruned to eliminate duplicates Z: 81 67.157 2.302 0.893 0.604 0.938 0.550 CB 1.664 81 residues pruned to eliminate duplicates Z: 82 71.155 2.316 0.911 0.598 0.963 0.642 CB 1.689 82 residues pruned to eliminate duplicates Z: 81 69.638 2.322 0.836 0.614 0.938 0.575 CB 1.748 81 residues pruned to eliminate duplicates Z: 29 38.927 2.264 0.833 0.611 0.964 0.643 CB 1.655 29 residues pruned to eliminate duplicates Z: 31 36.399 2.265 0.725 0.613 0.933 0.600 CB 1.637 31 residues pruned to eliminate duplicates Z: 34 28.766 2.126 0.704 0.531 0.848 0.697 CB 1.580 34 residues pruned to eliminate duplicates Z: 10 23.316 2.275 1.007 0.529 0.889 0.556 CB 1.861 10 residues pruned to eliminate duplicates Z: 111 74.556 2.244 0.877 0.578 0.964 0.591 CB 1.625 111 residues pruned to eliminate duplicates Z: 96 64.782 2.242 0.863 0.543 0.926 0.589 CB 1.646 96 residues pruned to eliminate duplicates Z: 68 63.798 2.263 0.869 0.613 0.940 0.478 CB 1.760 68 residues pruned to eliminate duplicates Z: 77 58.817 2.307 0.648 0.593 0.947 0.566 CB 1.714 76 residues pruned to eliminate duplicates Z: 22 46.499 2.484 0.723 0.903 1.000 0.810 CA 1.690 22 residues pruned to eliminate duplicates Z: 62 60.203 2.324 0.783 0.618 0.967 0.557 CB 1.720 51 residues pruned to eliminate duplicates Z: 22 42.069 2.363 0.567 0.920 1.000 0.714 CA 1.745 22 residues pruned to eliminate duplicates Z: 59 50.746 2.292 0.665 0.624 0.948 0.552 CB 1.639 58 residues pruned to eliminate duplicates Z: 23 47.982 2.319 0.965 0.928 0.955 0.727 CA 1.647 23 residues pruned to eliminate duplicates Z: 78 52.640 2.292 0.602 0.590 0.896 0.519 CA 1.672 78 residues pruned to eliminate duplicates Z: 82 54.380 2.286 0.646 0.570 0.914 0.580 CA 1.643 63 residues pruned to eliminate duplicates Z: 16 34.242 2.423 0.867 0.857 0.933 0.600 CA 1.544 16 residues pruned to eliminate duplicates Z: 53 48.267 2.309 0.589 0.638 0.942 0.558 CA 1.701 53 residues pruned to eliminate duplicates Z: 79 59.073 2.302 0.739 0.573 0.923 0.526 CA 1.687 81 residues pruned to eliminate duplicates Z: 23 44.089 2.363 0.835 0.926 0.909 0.636 CA 1.672 23 residues pruned to eliminate duplicates Z: 51 49.701 2.304 0.816 0.602 0.920 0.660 CA 1.658 51 residues pruned to eliminate duplicates Z: 51 49.948 2.355 0.790 0.600 0.900 0.640 CA 1.694 51 residues pruned to eliminate duplicates Z: 56 48.416 2.246 0.731 0.579 0.945 0.473 CA 1.645 56 residues pruned to eliminate duplicates Z: 79 61.462 2.287 0.787 0.588 0.936 0.564 CA 1.672 79 residues pruned to eliminate duplicates Z: 51 55.993 2.375 0.786 0.625 0.960 0.560 CA 1.729 51 residues pruned to eliminate duplicates Z: 67 51.576 2.249 0.678 0.599 0.924 0.652 CB 1.656 67 residues pruned to eliminate duplicates Z: 83 59.963 2.275 0.697 0.582 0.927 0.646 CB 1.711 79 residues pruned to eliminate duplicates Z: 23 51.944 2.363 0.974 0.924 0.955 0.727 CA 1.747 23 residues pruned to eliminate duplicates Z: 50 58.260 2.376 0.871 0.619 0.959 0.531 CA 1.745 50 residues pruned to eliminate duplicates Z: 51 53.052 2.322 0.865 0.626 0.920 0.440 CB 1.673 51 residues pruned to eliminate duplicates Z: 48 54.247 2.362 0.840 0.625 0.915 0.426 CB 1.768 48 residues pruned to eliminate duplicates Z: 51 55.556 2.334 0.969 0.627 0.900 0.500 CA 1.686 51 residues pruned to eliminate duplicates Z: 51 50.776 2.303 0.868 0.597 0.920 0.480 CB 1.653 50 residues pruned to eliminate duplicates Z: 9 17.707 2.246 0.495 0.764 1.000 0.500 CA 1.475 9 residues pruned to eliminate duplicates Z: 57 52.594 2.251 0.906 0.565 0.946 0.536 CB 1.625 57 residues pruned to eliminate duplicates Z: 50 56.076 2.335 0.864 0.633 0.939 0.490 CA 1.729 50 residues pruned to eliminate duplicates Z: 50 60.702 2.355 0.902 0.639 0.980 0.469 CB 1.735 50 residues pruned to eliminate duplicates Z: 50 57.623 2.353 0.959 0.625 0.898 0.490 CA 1.768 50 residues pruned to eliminate duplicates Z: 52 57.633 2.288 1.028 0.584 0.941 0.431 CB 1.705 52 residues pruned to eliminate duplicates Z: 76 53.596 2.238 0.829 0.539 0.907 0.427 CB 1.605 76 residues pruned to eliminate duplicates Z: 50 55.052 2.314 0.855 0.606 0.980 0.449 CB 1.692 50 residues pruned to eliminate duplicates Z: 59 44.594 2.245 0.824 0.494 0.879 0.552 CB 1.635 59 residues pruned to eliminate duplicates Z: 80 63.181 2.257 0.895 0.561 0.937 0.532 CB 1.673 80 residues pruned to eliminate duplicates Z: 64 57.543 2.271 0.924 0.594 0.905 0.460 CB 1.677 65 residues pruned to eliminate duplicates Z: 6 5.859 1.869 0.386 0.426 1.000 0.200 CA 1.092 6 residues pruned to eliminate duplicates Z: 50 42.978 2.229 0.822 0.504 0.959 0.653 CB 1.569 50 residues pruned to eliminate duplicates Z: 57 49.050 2.205 0.889 0.593 0.911 0.679 CB 1.581 57 residues pruned to eliminate duplicates Z: 24 39.326 2.294 1.019 0.563 1.000 0.696 CB 1.666 Z: 6 4.883 1.504 0.581 0.403 1.000 0.800 C 1.017 6 residues pruned to eliminate duplicates Z: 49 37.497 2.161 0.849 0.407 0.875 0.562 CB 1.708 73 residues pruned to eliminate duplicates Z: 61 39.117 2.148 0.698 0.479 0.917 0.617 CB 1.543 61 residues pruned to eliminate duplicates Z: 26 34.097 2.240 1.001 0.468 0.960 0.600 CA 1.637 4 residues pruned to eliminate duplicates Z: 8 7.140 1.771 0.573 0.407 1.000 0.714 CA 1.069 8 residues pruned to eliminate duplicates Z: 23 31.675 2.231 0.945 0.505 0.955 0.591 CB 1.621 23 residues pruned to eliminate duplicates Z: 24 26.420 2.175 0.850 0.401 0.913 0.565 CB 1.665 24 residues pruned to eliminate duplicates Z: 28 35.595 2.143 1.084 0.512 0.963 0.667 CA 1.574 26 residues pruned to eliminate duplicates Z: 6 3.478 1.729 -0.154 0.595 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 27 31.616 2.200 0.950 0.456 0.923 0.615 CB 1.638 27 residues pruned to eliminate duplicates Z: 28 30.231 2.201 0.819 0.471 0.963 0.481 CB 1.554 28 residues pruned to eliminate duplicates Z: 23 27.401 2.269 0.734 0.500 0.909 0.636 CB 1.634 23 residues pruned to eliminate duplicates Z: 26 31.570 2.238 0.726 0.464 1.000 0.600 CB 1.695 27 residues pruned to eliminate duplicates Z: 8 7.260 1.845 0.529 0.396 1.000 0.429 CA 1.086 Z: 6 7.403 2.022 0.493 0.384 1.000 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 75 67.431 2.322 0.895 0.594 0.946 0.500 CB 1.721 75 residues pruned to eliminate duplicates Z: 62 48.970 2.204 0.787 0.508 0.918 0.623 CB 1.720 62 residues pruned to eliminate duplicates Z: 33 36.976 2.254 0.902 0.589 0.875 0.688 CB 1.600 33 residues pruned to eliminate duplicates Z: 84 58.854 2.273 0.793 0.591 0.904 0.627 CA 1.607 84 residues pruned to eliminate duplicates Z: 38 35.525 2.250 0.829 0.519 0.892 0.568 CB 1.561 38 residues pruned to eliminate duplicates Z: 65 49.248 2.201 0.831 0.489 0.938 0.625 CA 1.647 65 residues pruned to eliminate duplicates Z: 81 50.744 2.255 0.822 0.501 0.875 0.425 CB 1.578 81 residues pruned to eliminate duplicates Z: 36 31.984 2.123 0.773 0.544 0.914 0.600 CB 1.504 36 residues pruned to eliminate duplicates Z: 31 33.145 2.207 0.945 0.528 0.800 0.467 CB 1.715 31 residues pruned to eliminate duplicates Z: 83 60.167 2.274 0.837 0.575 0.915 0.573 CB 1.618 47 residues pruned to eliminate duplicates Z: 8 3.092 1.395 0.727 0.210 0.714 0.571 CA 0.955 8 residues pruned to eliminate duplicates Z: 78 62.344 2.327 0.835 0.613 0.935 0.636 CA 1.599 50 residues pruned to eliminate duplicates Z: 25 26.439 2.237 0.428 0.808 0.958 0.708 CA 1.348 25 residues pruned to eliminate duplicates Z: 81 63.054 2.314 0.886 0.600 0.900 0.613 CA 1.632 81 residues pruned to eliminate duplicates Z: 78 50.727 2.292 0.617 0.604 0.883 0.545 CA 1.600 78 residues pruned to eliminate duplicates Z: 82 59.059 2.289 0.788 0.588 0.914 0.580 CA 1.613 82 residues pruned to eliminate duplicates Z: 82 59.982 2.306 0.722 0.569 0.951 0.543 CA 1.652 82 residues pruned to eliminate duplicates Z: 81 62.904 2.323 0.799 0.586 0.950 0.550 CB 1.632 81 residues pruned to eliminate duplicates Z: 67 50.537 2.251 0.822 0.607 0.864 0.439 CA 1.586 67 residues pruned to eliminate duplicates Z: 83 60.236 2.266 0.782 0.583 0.927 0.500 CA 1.641 83 residues pruned to eliminate duplicates Z: 128 74.261 2.286 0.766 0.534 0.937 0.614 CA 1.686 128 residues pruned to eliminate duplicates Z: 51 49.641 2.325 0.808 0.615 0.940 0.460 CA 1.593 51 residues pruned to eliminate duplicates Z: 48 50.476 2.332 0.745 0.622 0.957 0.489 CA 1.684 48 residues pruned to eliminate duplicates Z: 84 60.611 2.264 0.862 0.571 0.904 0.554 CB 1.632 84 residues pruned to eliminate duplicates Z: 103 55.085 2.199 0.739 0.538 0.873 0.471 CB 1.574 103 residues pruned to eliminate duplicates Z: 51 49.807 2.344 0.880 0.614 0.920 0.520 CB 1.559 51 residues pruned to eliminate duplicates Z: 67 52.829 2.288 0.812 0.548 0.924 0.606 CA 1.619 67 residues pruned to eliminate duplicates Z: 52 47.770 2.295 0.828 0.609 0.902 0.431 CB 1.593 52 residues pruned to eliminate duplicates Z: 104 69.996 2.258 0.851 0.562 0.932 0.592 CB 1.667 104 residues pruned to eliminate duplicates Z: 83 59.106 2.224 0.896 0.573 0.915 0.524 CA 1.577 83 residues pruned to eliminate duplicates Z: 80 64.009 2.335 0.809 0.599 0.937 0.532 CA 1.657 80 residues pruned to eliminate duplicates Z: 82 62.986 2.312 0.896 0.591 0.877 0.469 CB 1.670 82 residues pruned to eliminate duplicates Z: 85 56.712 2.220 0.815 0.568 0.917 0.464 CB 1.568 85 residues pruned to eliminate duplicates Z: 127 82.585 2.308 0.900 0.564 0.937 0.611 CB 1.684 127 residues pruned to eliminate duplicates Z: 48 59.346 2.381 0.912 0.656 0.957 0.489 CB 1.718 48 residues pruned to eliminate duplicates Z: 79 59.023 2.261 0.845 0.542 0.923 0.551 CB 1.667 79 residues pruned to eliminate duplicates Z: 39 38.801 2.308 0.792 0.555 0.895 0.500 CB 1.613 39 residues pruned to eliminate duplicates Z: 126 77.027 2.285 0.859 0.538 0.936 0.544 CB 1.669 126 residues pruned to eliminate duplicates Z: 57 47.076 2.244 0.760 0.512 0.964 0.607 CB 1.631 57 residues pruned to eliminate duplicates Z: 81 60.607 2.265 0.848 0.549 0.938 0.450 CA 1.647 81 residues pruned to eliminate duplicates Z: 41 48.271 2.381 0.964 0.610 0.875 0.475 CA 1.680 41 residues pruned to eliminate duplicates Z: 79 64.458 2.287 0.876 0.608 0.936 0.526 CA 1.640 79 residues pruned to eliminate duplicates Z: 53 48.659 2.294 0.877 0.584 0.923 0.404 CB 1.566 53 residues pruned to eliminate duplicates Z: 56 44.405 2.254 0.848 0.458 0.891 0.473 CB 1.684 31 residues pruned to eliminate duplicates Z: 6 5.748 2.166 0.132 0.373 1.000 0.400 CA 1.201 Z: 77 57.338 2.274 0.863 0.571 0.895 0.421 CB 1.620 60 residues pruned to eliminate duplicates Z: 6 8.234 2.119 0.661 0.335 0.800 0.600 CA 1.565 6 residues pruned to eliminate duplicates Z: 57 37.080 2.223 0.559 0.487 0.911 0.607 CB 1.590 57 residues pruned to eliminate duplicates Z: 57 41.751 2.201 0.701 0.466 0.911 0.500 CB 1.694 57 residues pruned to eliminate duplicates Z: 13 16.570 2.224 0.582 0.408 0.917 0.333 CB 1.633 13 residues pruned to eliminate duplicates Z: 82 64.985 2.275 0.850 0.575 0.963 0.543 CB 1.657 83 residues pruned to eliminate duplicates Z: 6 3.514 2.057 0.133 0.104 1.000 0.000 CB 1.117 6 residues pruned to eliminate duplicates Z: 21 9.504 1.875 0.202 0.358 0.850 0.400 CB 1.292 21 residues pruned to eliminate duplicates Z: 82 63.744 2.298 0.762 0.581 0.951 0.593 CA 1.703 82 residues pruned to eliminate duplicates Z: 79 66.775 2.336 0.811 0.624 0.962 0.603 CA 1.653 79 residues pruned to eliminate duplicates Z: 81 68.443 2.337 0.819 0.587 0.975 0.600 CA 1.698 84 residues pruned to eliminate duplicates Z: 13 17.160 1.975 0.463 0.769 1.000 0.917 CA 1.351 13 residues pruned to eliminate duplicates Z: 58 46.970 2.304 0.722 0.476 0.912 0.579 CA 1.761 58 residues pruned to eliminate duplicates Z: 41 34.005 2.211 0.668 0.488 0.875 0.650 CA 1.687 41 residues pruned to eliminate duplicates Z: 59 47.872 2.227 0.778 0.513 0.948 0.603 CA 1.652 59 residues pruned to eliminate duplicates Z: 81 62.824 2.304 0.841 0.561 0.950 0.525 CB 1.642 81 residues pruned to eliminate duplicates Z: 59 46.805 2.261 0.692 0.478 0.948 0.586 CB 1.732 59 residues pruned to eliminate duplicates Z: 79 65.996 2.326 0.903 0.581 0.936 0.500 CA 1.668 79 residues pruned to eliminate duplicates Z: 104 63.200 2.287 0.748 0.478 0.922 0.670 CA 1.726 104 residues pruned to eliminate duplicates Z: 102 72.123 2.326 0.816 0.517 0.950 0.673 CB 1.758 102 residues pruned to eliminate duplicates Z: 102 66.330 2.284 0.853 0.504 0.921 0.644 CA 1.686 102 residues pruned to eliminate duplicates Z: 50 45.333 2.214 0.868 0.481 0.939 0.633 CA 1.701 50 residues pruned to eliminate duplicates Z: 108 65.514 2.252 0.817 0.503 0.925 0.617 CB 1.668 108 residues pruned to eliminate duplicates Z: 101 61.329 2.260 0.846 0.480 0.910 0.620 CB 1.649 101 residues pruned to eliminate duplicates Z: 103 67.530 2.305 0.822 0.485 0.931 0.598 CB 1.736 103 residues pruned to eliminate duplicates Z: 126 75.931 2.290 0.891 0.562 0.912 0.544 CB 1.619 126 residues pruned to eliminate duplicates Z: 26 44.910 2.317 1.089 0.548 0.960 0.640 CA 1.845 26 residues pruned to eliminate duplicates Z: 105 61.827 2.255 0.738 0.483 0.942 0.577 CB 1.670 105 residues pruned to eliminate duplicates Z: 104 61.295 2.243 0.827 0.481 0.903 0.563 CB 1.665 104 residues pruned to eliminate duplicates Z: 125 83.655 2.309 0.956 0.556 0.935 0.573 CB 1.684 125 residues pruned to eliminate duplicates Z: 33 39.773 2.223 1.002 0.475 0.938 0.531 CA 1.728 33 residues pruned to eliminate duplicates Z: 48 38.957 2.231 0.786 0.436 0.915 0.511 CB 1.665 48 residues pruned to eliminate duplicates Z: 54 46.252 2.274 0.892 0.429 0.925 0.585 CB 1.719 54 residues pruned to eliminate duplicates Z: 34 33.993 2.226 0.945 0.459 0.879 0.545 CB 1.622 34 residues pruned to eliminate duplicates Z: 87 61.237 2.265 0.907 0.511 0.919 0.616 CB 1.646 87 residues pruned to eliminate duplicates Z: 48 48.142 2.305 0.878 0.484 0.957 0.617 CB 1.722 48 residues pruned to eliminate duplicates Z: 39 43.071 2.361 0.839 0.459 0.947 0.658 CA 1.772 39 residues pruned to eliminate duplicates Z: 80 58.406 2.287 0.799 0.494 0.937 0.633 CB 1.716 80 residues pruned to eliminate duplicates Z: 49 49.876 2.292 0.976 0.482 0.938 0.625 CB 1.726 49 residues pruned to eliminate duplicates Z: 47 47.212 2.331 0.910 0.475 0.913 0.674 CA 1.756 47 residues pruned to eliminate duplicates Z: 22 26.457 2.316 0.796 0.435 0.810 0.619 CB 1.834 22 residues pruned to eliminate duplicates Z: 39 42.107 2.338 0.863 0.450 0.921 0.684 CB 1.793 39 residues pruned to eliminate duplicates Z: 120 73.272 2.309 0.873 0.547 0.899 0.479 CB 1.649 120 residues pruned to eliminate duplicates Z: 126 81.789 2.320 0.866 0.540 0.944 0.560 CA 1.722 126 residues pruned to eliminate duplicates Z: 125 78.866 2.323 0.847 0.545 0.935 0.548 CB 1.689 125 residues pruned to eliminate duplicates Z: 36 25.715 2.097 0.717 0.358 0.829 0.400 CB 1.699 36 residues pruned to eliminate duplicates Z: 104 56.595 2.275 0.771 0.471 0.874 0.544 CB 1.631 104 residues pruned to eliminate duplicates Z: 84 55.503 2.275 0.776 0.465 0.916 0.675 CB 1.707 84 residues pruned to eliminate duplicates Z: 48 45.153 2.310 0.744 0.476 0.957 0.638 CB 1.750 48 residues pruned to eliminate duplicates Z: 46 51.020 2.345 0.909 0.492 0.956 0.622 CB 1.792 46 residues pruned to eliminate duplicates Z: 26 31.045 2.261 0.684 0.436 0.960 0.560 CB 1.816 26 residues pruned to eliminate duplicates Z: 47 49.260 2.319 0.922 0.505 0.935 0.696 CB 1.734 47 residues pruned to eliminate duplicates Z: 7 3.713 1.784 0.765 0.329 0.500 0.500 CB 1.161 7 residues pruned to eliminate duplicates Z: 78 54.023 2.206 0.924 0.486 0.896 0.610 CB 1.642 78 residues pruned to eliminate duplicates Z: 17 26.802 2.286 1.063 0.490 0.812 0.625 CA 1.766 17 residues pruned to eliminate duplicates Z: 125 78.796 2.313 0.826 0.549 0.960 0.581 CB 1.664 125 residues pruned to eliminate duplicates Z: 34 32.021 2.239 0.824 0.404 0.879 0.545 CB 1.718 34 residues pruned to eliminate duplicates Z: 15 28.248 2.406 0.924 0.489 0.857 0.643 CB 1.924 15 residues pruned to eliminate duplicates Z: 67 57.280 2.301 0.938 0.498 0.909 0.636 CB 1.742 67 residues pruned to eliminate duplicates Z: 16 23.591 2.355 0.846 0.444 0.800 0.667 CA 1.856 16 residues pruned to eliminate duplicates Z: 42 51.397 2.335 1.042 0.518 0.927 0.659 CA 1.784 42 residues pruned to eliminate duplicates Z: 47 45.183 2.333 0.793 0.485 0.913 0.652 CB 1.771 47 residues pruned to eliminate duplicates Z: 18 21.866 2.208 0.869 0.452 0.824 0.588 CB 1.640 18 residues pruned to eliminate duplicates Z: 126 74.529 2.280 0.843 0.546 0.928 0.504 CB 1.634 126 residues pruned to eliminate duplicates 227 residues left after pruning, divided into chains as follows: A: 76 B: 27 C: 77 D: 47 CC for partial structure against native data = 36.77 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.606, Connect. = 0.695 for dens.mod. cycle 1 = 0.302, Contrast = 0.692, Connect. = 0.725 for dens.mod. cycle 2 = 0.302, Contrast = 0.823, Connect. = 0.761 for dens.mod. cycle 3 = 0.302, Contrast = 0.836, Connect. = 0.763 for dens.mod. cycle 4 = 0.302, Contrast = 0.852, Connect. = 0.765 for dens.mod. cycle 5 = 0.302, Contrast = 0.857, Connect. = 0.766 for dens.mod. cycle 6 = 0.302, Contrast = 0.863, Connect. = 0.769 for dens.mod. cycle 7 = 0.302, Contrast = 0.865, Connect. = 0.770 for dens.mod. cycle 8 = 0.302, Contrast = 0.868, Connect. = 0.771 for dens.mod. cycle 9 = 0.302, Contrast = 0.868, Connect. = 0.772 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.41 - 3.48 - 3.03 - 2.74 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.01 0.733 0.776 0.728 0.717 0.744 0.763 0.729 0.656 0.595 0.565 0.865 0.897 0.873 0.867 0.896 0.909 0.871 0.787 0.714 0.676 N 2970 2963 2964 3047 2962 2925 2918 3227 2807 2834 Estimated mean FOM = 0.701 Pseudo-free CC = 71.91 % Best trace (cycle 1 with CC 38.63%) was saved as ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.7 - FFTs and peak-searches 7.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 722.9 - Tripeptide search 7767.2 - Chain tracing 0.0 - NCS analysis 15.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:49:41 Total time: 8516.79 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 142.62 Used memory is bytes: 13752776