++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:28:32 on 15 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: ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.ins Phases from ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.phi Native data from ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.hkl Listing output to ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.lst Phases output to ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.phs Poly-Ala trace output to ./2nuj-2.0-parrot-noncs/2nuj-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 41 2 2 Allowed origin shift code: 9 32500 Reflections read from file ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.phi 32500 Reflections read from file ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.hkl 32500 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000077h^2 +0.000077k^2 -0.000027l^2 +0.000000kl +0.000000hl +0.000000hk 231 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 <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.715 = 0.300, Contrast = 0.360, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.648, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.753, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.811, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.816, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1753 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 375 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 29.767 2.242 0.334 0.915 1.000 0.810 CA 1.536 B: 62 45.503 2.098 1.073 0.479 0.902 0.623 CB 1.517 C: 125 63.184 2.123 0.936 0.483 0.919 0.589 CB 1.527 75 residues pruned to eliminate duplicates D: 23 26.426 2.061 0.557 0.883 0.955 0.773 CA 1.331 E: 23 35.548 2.134 0.770 0.912 1.000 0.818 CA 1.422 23 residues pruned to eliminate duplicates F: 18 37.102 2.078 1.384 0.893 0.941 0.706 CB 1.385 18 residues pruned to eliminate duplicates G: 21 34.625 2.256 0.445 0.916 0.950 0.800 CB 1.765 21 residues pruned to eliminate duplicates H: 21 36.513 2.229 0.642 0.920 0.950 0.750 CB 1.653 21 residues pruned to eliminate duplicates I: 22 30.614 2.223 0.514 0.871 0.905 0.714 CA 1.600 22 residues pruned to eliminate duplicates J: 24 38.988 2.086 0.772 0.877 1.000 0.826 CB 1.598 24 residues pruned to eliminate duplicates K: 23 34.650 2.120 0.713 0.918 1.000 0.727 CA 1.435 23 residues pruned to eliminate duplicates L: 21 34.068 2.178 0.687 0.919 0.900 0.850 CA 1.624 21 residues pruned to eliminate duplicates M: 21 42.298 2.251 0.784 0.932 1.000 0.800 CA 1.645 21 residues pruned to eliminate duplicates N: 22 36.516 2.144 0.631 0.894 1.000 0.667 CA 1.634 22 residues pruned to eliminate duplicates O: 24 44.716 2.090 1.196 0.923 0.957 0.783 CA 1.493 23 residues pruned to eliminate duplicates P: 15 30.241 2.097 1.371 0.591 1.000 0.714 CA 1.490 Q: 17 17.698 1.987 1.077 0.443 0.875 0.688 CB 1.299 17 residues pruned to eliminate duplicates R: 50 36.987 2.082 0.923 0.557 0.898 0.633 CB 1.390 27 residues pruned to eliminate duplicates S: 23 29.462 2.071 0.545 0.878 1.000 0.727 CA 1.425 23 residues pruned to eliminate duplicates T: 24 38.658 2.063 0.935 0.917 0.957 0.826 CA 1.490 24 residues pruned to eliminate duplicates U: 22 41.650 2.198 0.826 0.908 0.952 0.619 CB 1.689 22 residues pruned to eliminate duplicates V: 29 36.218 2.106 1.099 0.512 1.000 0.679 CA 1.530 14 residues pruned to eliminate duplicates W: 30 33.278 2.050 1.038 0.517 1.000 0.655 CA 1.454 30 residues pruned to eliminate duplicates X: 29 36.014 2.141 0.805 0.686 0.964 0.750 CB 1.540 29 residues pruned to eliminate duplicates Y: 29 36.993 2.070 1.265 0.530 0.964 0.679 CB 1.501 29 residues pruned to eliminate duplicates Z: 10 16.735 2.208 0.381 0.854 0.889 0.889 CA 1.519 10 residues pruned to eliminate duplicates Z: 19 20.675 1.955 0.790 0.532 0.889 0.500 CB 1.518 19 residues pruned to eliminate duplicates Z: 21 42.027 2.296 0.725 0.911 1.000 0.650 CB 1.682 21 residues pruned to eliminate duplicates Z: 9 20.795 2.124 0.760 0.821 1.000 0.750 CA 1.489 9 residues pruned to eliminate duplicates Z: 48 49.880 2.118 1.199 0.539 0.957 0.702 CB 1.570 48 residues pruned to eliminate duplicates Z: 21 31.250 2.265 0.519 0.935 1.000 0.950 CA 1.415 21 residues pruned to eliminate duplicates Z: 23 31.282 2.084 0.640 0.914 1.000 0.909 CA 1.381 23 residues pruned to eliminate duplicates Z: 30 34.028 2.015 1.060 0.507 1.000 0.724 CA 1.512 30 residues pruned to eliminate duplicates Z: 23 27.731 2.087 0.616 0.885 0.909 0.818 CA 1.393 23 residues pruned to eliminate duplicates Z: 22 42.065 2.175 0.773 0.924 1.000 0.667 CB 1.671 22 residues pruned to eliminate duplicates Z: 9 14.634 2.075 0.523 0.804 1.000 0.750 CB 1.256 9 residues pruned to eliminate duplicates Z: 23 45.889 2.160 0.950 0.937 1.000 0.727 CB 1.616 23 residues pruned to eliminate duplicates Z: 47 42.062 2.054 1.019 0.532 0.957 0.783 CA 1.515 30 residues pruned to eliminate duplicates Z: 10 15.673 1.802 0.710 0.816 1.000 0.889 CA 1.288 Z: 21 37.414 2.283 0.700 0.869 1.000 0.850 CA 1.575 21 residues pruned to eliminate duplicates Z: 11 15.713 1.851 0.785 0.751 1.000 0.500 CA 1.202 11 residues pruned to eliminate duplicates Z: 11 17.837 1.975 0.820 0.823 0.900 0.700 CB 1.319 Z: 21 21.433 1.907 0.829 0.673 0.950 0.750 CB 1.233 Z: 20 32.697 2.130 1.447 0.517 0.895 0.737 CB 1.581 20 residues pruned to eliminate duplicates Z: 41 36.667 2.106 1.174 0.429 0.875 0.625 CB 1.558 41 residues pruned to eliminate duplicates Z: 23 35.999 2.108 0.660 0.887 0.955 0.773 CB 1.656 23 residues pruned to eliminate duplicates Z: 48 45.819 2.034 1.062 0.537 0.979 0.809 CA 1.570 47 residues pruned to eliminate duplicates Z: 13 22.555 1.894 0.770 0.897 1.000 0.750 CB 1.391 11 residues pruned to eliminate duplicates Z: 22 32.869 2.119 0.469 0.896 0.952 0.857 CA 1.733 22 residues pruned to eliminate duplicates Z: 10 18.919 1.923 1.264 0.907 1.000 0.444 CB 1.029 10 residues pruned to eliminate duplicates Z: 9 24.881 2.112 1.061 0.866 1.000 0.875 CA 1.480 9 residues pruned to eliminate duplicates Z: 58 42.936 2.089 0.882 0.448 0.947 0.719 CB 1.610 58 residues pruned to eliminate duplicates Z: 10 16.348 2.217 0.409 0.830 0.889 0.889 CA 1.476 10 residues pruned to eliminate duplicates Z: 19 24.770 2.025 0.843 0.553 0.944 0.667 CA 1.574 19 residues pruned to eliminate duplicates Z: 27 23.280 2.032 1.173 0.410 0.846 0.577 CB 1.343 27 residues pruned to eliminate duplicates Z: 25 16.671 1.936 1.083 0.349 0.792 0.583 CB 1.256 23 residues pruned to eliminate duplicates Z: 24 33.221 2.036 0.782 0.906 1.000 0.826 CA 1.357 24 residues pruned to eliminate duplicates Z: 28 27.799 1.997 1.093 0.446 0.926 0.667 CB 1.462 28 residues pruned to eliminate duplicates Z: 22 21.914 2.003 0.643 0.509 0.952 0.667 CB 1.512 22 residues pruned to eliminate duplicates Z: 28 30.844 2.055 0.981 0.534 0.963 0.593 CB 1.465 28 residues pruned to eliminate duplicates Z: 27 22.848 1.955 1.027 0.468 0.846 0.692 CB 1.381 27 residues pruned to eliminate duplicates Z: 66 55.838 2.124 0.998 0.553 0.969 0.708 CB 1.599 66 residues pruned to eliminate duplicates Z: 7 5.177 1.734 0.798 0.346 0.667 0.500 N 1.202 7 residues pruned to eliminate duplicates Z: 7 7.989 1.738 0.616 0.589 0.833 0.667 N 1.280 7 residues pruned to eliminate duplicates Z: 18 25.057 2.078 1.166 0.430 0.941 0.588 CA 1.543 18 residues pruned to eliminate duplicates Z: 22 44.350 2.154 0.864 0.945 1.000 0.714 CB 1.668 22 residues pruned to eliminate duplicates Z: 42 24.620 1.859 0.623 0.575 0.951 0.634 CB 1.246 13 residues pruned to eliminate duplicates Z: 28 39.487 2.085 1.296 0.549 0.963 0.704 CA 1.571 28 residues pruned to eliminate duplicates Z: 25 17.668 1.859 0.730 0.399 0.917 0.542 CB 1.362 25 residues pruned to eliminate duplicates Z: 33 21.728 1.846 0.854 0.530 0.875 0.562 CB 1.246 30 residues pruned to eliminate duplicates Z: 14 15.884 1.986 0.862 0.535 0.923 0.462 CB 1.246 14 residues pruned to eliminate duplicates Z: 12 17.500 1.984 0.896 0.891 0.909 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 18 23.152 2.190 0.768 0.514 0.882 0.706 CA 1.621 18 residues pruned to eliminate duplicates Z: 9 18.008 1.880 0.853 0.807 1.000 0.375 CA 1.397 10 residues pruned to eliminate duplicates Z: 22 17.366 1.792 0.722 0.438 0.952 0.476 CA 1.374 22 residues pruned to eliminate duplicates Z: 10 13.840 1.883 0.882 0.591 0.889 0.667 CA 1.342 10 residues pruned to eliminate duplicates Z: 47 43.621 2.112 0.987 0.599 0.935 0.652 CB 1.492 51 residues pruned to eliminate duplicates Z: 71 48.187 2.099 0.884 0.514 0.914 0.657 CB 1.571 71 residues pruned to eliminate duplicates Z: 21 16.940 1.964 1.034 0.396 0.850 0.550 CB 1.246 21 residues pruned to eliminate duplicates Z: 25 17.225 1.758 0.684 0.612 1.000 0.667 CB 1.068 24 residues pruned to eliminate duplicates Z: 40 35.346 2.107 0.991 0.481 0.897 0.667 CB 1.532 40 residues pruned to eliminate duplicates Z: 91 60.697 2.131 0.993 0.514 0.933 0.633 CB 1.592 91 residues pruned to eliminate duplicates Z: 7 7.444 1.843 0.204 0.467 1.000 0.500 CB 1.416 7 residues pruned to eliminate duplicates Z: 22 19.391 1.881 0.889 0.645 0.857 0.619 CB 1.214 22 residues pruned to eliminate duplicates Z: 32 33.805 2.122 1.075 0.518 0.903 0.613 CB 1.500 32 residues pruned to eliminate duplicates Z: 16 14.327 1.824 0.656 0.531 0.867 0.733 CB 1.371 16 residues pruned to eliminate duplicates Z: 40 27.604 2.072 0.979 0.378 0.846 0.615 CB 1.451 40 residues pruned to eliminate duplicates Z: 18 18.896 2.037 0.537 0.562 0.882 0.471 CA 1.561 11 residues pruned to eliminate duplicates Z: 11 18.801 2.024 0.874 0.856 1.000 0.600 CB 1.156 11 residues pruned to eliminate duplicates Z: 38 29.695 2.034 0.885 0.458 0.919 0.649 CB 1.446 38 residues pruned to eliminate duplicates Z: 10 10.767 2.097 1.027 0.205 0.778 0.444 CB 1.541 10 residues pruned to eliminate duplicates Z: 15 8.522 1.944 0.523 0.267 0.857 0.500 CB 1.170 15 residues pruned to eliminate duplicates Z: 12 15.229 1.821 0.404 0.894 1.000 0.727 CB 1.289 12 residues pruned to eliminate duplicates Z: 12 18.834 1.878 0.794 0.870 1.000 0.818 CB 1.230 12 residues pruned to eliminate duplicates Z: 19 23.765 2.009 0.818 0.586 0.944 0.778 CA 1.495 19 residues pruned to eliminate duplicates Z: 22 19.003 2.004 0.958 0.423 0.857 0.571 CB 1.336 22 residues pruned to eliminate duplicates Z: 14 15.807 2.011 0.861 0.448 0.923 0.615 CB 1.338 14 residues pruned to eliminate duplicates Z: 7 3.619 1.551 0.220 0.379 1.000 0.500 CB 0.888 Z: 10 17.046 1.797 0.868 0.847 1.000 0.889 CA 1.257 9 residues pruned to eliminate duplicates Z: 20 22.834 2.107 0.740 0.484 0.947 0.526 CB 1.532 19 residues pruned to eliminate duplicates Z: 11 10.324 1.828 0.400 0.851 0.800 0.800 CA 1.180 11 residues pruned to eliminate duplicates Z: 23 32.470 2.080 0.928 0.907 0.955 0.636 CB 1.286 23 residues pruned to eliminate duplicates Z: 15 18.416 2.057 0.619 0.634 0.857 0.714 CB 1.520 15 residues pruned to eliminate duplicates Z: 6 2.169 1.384 0.904 0.305 0.600 0.400 CB 0.762 Z: 9 15.011 1.877 0.865 0.852 0.875 0.750 CB 1.281 9 residues pruned to eliminate duplicates Z: 11 13.432 2.026 0.665 0.794 0.800 0.600 CB 1.216 11 residues pruned to eliminate duplicates Z: 19 20.706 2.092 0.775 0.482 0.944 0.667 CA 1.417 19 residues pruned to eliminate duplicates Z: 10 16.453 1.762 0.689 0.884 1.000 0.667 CA 1.331 10 residues pruned to eliminate duplicates Z: 15 14.280 1.857 0.561 0.501 0.929 0.643 CA 1.417 15 residues pruned to eliminate duplicates Z: 10 15.028 1.733 0.711 0.791 1.000 0.778 CA 1.308 10 residues pruned to eliminate duplicates Z: 12 18.008 1.855 1.077 0.806 0.909 0.636 CB 1.187 17 residues pruned to eliminate duplicates Z: 8 2.527 1.361 0.268 0.263 0.714 0.286 CB 1.016 Z: 22 22.827 1.979 0.721 0.460 0.952 0.571 CA 1.600 22 residues pruned to eliminate duplicates Z: 9 6.092 1.727 0.836 0.540 0.625 0.625 CB 1.045 Z: 9 14.999 1.818 0.946 0.875 0.875 0.625 CB 1.246 9 residues pruned to eliminate duplicates Z: 9 7.611 1.838 0.682 0.587 0.750 0.625 CB 1.069 9 residues pruned to eliminate duplicates Z: 23 14.643 1.812 0.650 0.442 0.864 0.591 CB 1.283 23 residues pruned to eliminate duplicates Z: 11 3.920 1.515 0.191 0.279 0.800 0.300 CB 1.102 Z: 10 14.083 1.741 0.558 0.864 1.000 0.556 CB 1.269 10 residues pruned to eliminate duplicates Z: 16 13.761 1.874 0.780 0.362 0.867 0.467 CA 1.425 16 residues pruned to eliminate duplicates Z: 18 14.357 1.871 0.730 0.483 0.824 0.353 CA 1.328 18 residues pruned to eliminate duplicates Z: 29 16.867 1.875 0.801 0.405 0.893 0.536 CB 1.169 31 residues pruned to eliminate duplicates Z: 20 20.291 1.945 0.579 0.571 0.947 0.421 CB 1.495 20 residues pruned to eliminate duplicates Z: 24 13.809 1.860 0.888 0.376 0.739 0.522 CB 1.267 24 residues pruned to eliminate duplicates Z: 9 4.723 1.765 -0.063 0.550 0.875 0.750 CB 1.099 Z: 10 10.890 1.889 0.498 0.408 1.000 0.667 CA 1.412 10 residues pruned to eliminate duplicates Z: 23 19.964 2.105 0.766 0.448 0.909 0.545 CB 1.329 23 residues pruned to eliminate duplicates Z: 8 7.658 1.739 0.497 0.576 0.857 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 12 21.755 1.978 0.908 0.611 1.000 0.727 CB 1.565 12 residues pruned to eliminate duplicates Z: 22 44.053 2.144 1.090 0.929 1.000 0.619 CA 1.502 25 residues pruned to eliminate duplicates Z: 9 5.987 1.672 -0.023 0.721 1.000 0.750 CB 1.061 9 residues pruned to eliminate duplicates Z: 7 6.882 1.678 0.547 0.630 1.000 0.833 N 0.958 Z: 9 8.711 1.778 0.806 0.580 0.750 0.500 CB 1.185 9 residues pruned to eliminate duplicates Z: 8 6.648 1.738 0.274 0.518 0.857 0.571 O 1.300 8 residues pruned to eliminate duplicates Z: 7 9.287 1.857 0.668 0.667 0.667 0.667 N 1.573 7 residues pruned to eliminate duplicates Z: 45 37.173 2.055 0.986 0.488 0.932 0.659 CB 1.492 45 residues pruned to eliminate duplicates Z: 18 18.031 2.028 0.942 0.463 0.882 0.588 CB 1.307 18 residues pruned to eliminate duplicates Z: 6 5.396 1.948 0.905 0.424 0.800 0.400 CB 0.880 6 residues pruned to eliminate duplicates Z: 13 19.944 1.938 0.704 0.818 1.000 0.667 CB 1.322 13 residues pruned to eliminate duplicates Z: 10 5.335 1.593 0.384 0.525 0.778 0.667 CB 1.011 10 residues pruned to eliminate duplicates Z: 21 19.700 2.036 0.893 0.446 0.800 0.450 CB 1.510 21 residues pruned to eliminate duplicates Z: 43 23.369 1.928 0.804 0.504 0.833 0.571 CB 1.239 43 residues pruned to eliminate duplicates Z: 9 22.231 2.233 0.678 0.890 1.000 0.750 CA 1.509 9 residues pruned to eliminate duplicates Z: 21 33.361 2.199 0.605 0.923 1.000 0.550 CB 1.485 21 residues pruned to eliminate duplicates Z: 10 7.692 1.607 0.467 0.574 1.000 0.667 CA 1.012 10 residues pruned to eliminate duplicates Z: 9 7.979 1.737 0.598 0.620 0.875 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 47 43.317 2.050 0.941 0.549 1.000 0.761 CA 1.531 47 residues pruned to eliminate duplicates Z: 10 14.388 2.055 0.571 0.591 1.000 0.889 CB 1.362 10 residues pruned to eliminate duplicates Z: 24 17.020 1.852 0.554 0.631 0.913 0.609 CB 1.194 24 residues pruned to eliminate duplicates Z: 24 20.835 1.875 0.716 0.686 0.957 0.565 CB 1.190 24 residues pruned to eliminate duplicates Z: 110 59.418 2.089 0.968 0.501 0.899 0.578 CB 1.538 111 residues pruned to eliminate duplicates Z: 15 17.020 1.997 0.799 0.495 0.929 0.643 CB 1.370 15 residues pruned to eliminate duplicates Z: 22 15.227 1.901 0.634 0.396 0.810 0.524 CA 1.475 22 residues pruned to eliminate duplicates Z: 20 14.220 1.800 0.728 0.501 0.842 0.368 CB 1.244 20 residues pruned to eliminate duplicates Z: 29 31.285 2.038 1.089 0.558 0.893 0.714 CA 1.469 29 residues pruned to eliminate duplicates Z: 23 39.924 2.113 0.938 0.924 1.000 0.909 CA 1.460 23 residues pruned to eliminate duplicates Z: 17 16.343 1.823 0.835 0.603 0.875 0.750 CA 1.265 17 residues pruned to eliminate duplicates Z: 12 15.675 1.903 0.697 0.878 1.000 1.000 CB 1.062 12 residues pruned to eliminate duplicates Z: 20 13.235 1.816 0.506 0.485 0.842 0.474 CB 1.339 19 residues pruned to eliminate duplicates Z: 13 14.030 1.867 0.766 0.789 0.917 0.583 CB 1.040 13 residues pruned to eliminate duplicates Z: 54 36.818 1.932 0.892 0.486 0.962 0.642 CA 1.458 54 residues pruned to eliminate duplicates Z: 47 40.853 2.107 1.142 0.475 0.935 0.674 CB 1.464 47 residues pruned to eliminate duplicates Z: 22 30.594 2.126 0.819 0.895 0.952 0.429 CB 1.300 22 residues pruned to eliminate duplicates Z: 9 2.515 1.357 0.310 0.271 0.875 0.625 CB 0.742 Z: 13 16.843 1.956 0.286 0.890 1.000 0.833 CB 1.390 13 residues pruned to eliminate duplicates Z: 44 41.432 2.057 1.045 0.538 0.907 0.674 CB 1.596 44 residues pruned to eliminate duplicates Z: 29 38.015 2.131 1.228 0.571 0.929 0.750 CB 1.522 29 residues pruned to eliminate duplicates 6 1.895 1.665 -0.235 0.428 0.800 0.600 CB 0.896 ? Z: 49 35.044 2.005 0.922 0.497 0.917 0.646 CA 1.436 49 residues pruned to eliminate duplicates Z: 6 6.017 1.789 0.222 0.583 1.000 0.800 CB 1.138 Z: 7 3.132 1.482 0.241 0.279 0.667 0.500 N 1.339 Z: 24 18.437 1.940 0.592 0.481 0.826 0.478 CB 1.536 24 residues pruned to eliminate duplicates Z: 10 5.836 1.696 0.009 0.366 1.000 0.444 CB 1.312 Z: 6 4.452 1.764 -0.352 0.836 1.000 0.800 CB 1.304 6 residues pruned to eliminate duplicates Z: 27 15.454 1.916 0.468 0.476 0.808 0.615 CB 1.367 27 residues pruned to eliminate duplicates Z: 19 21.511 2.017 1.012 0.452 0.889 0.556 CB 1.476 19 residues pruned to eliminate duplicates Z: 21 36.569 2.127 0.700 0.914 1.000 0.650 CB 1.599 21 residues pruned to eliminate duplicates Z: 7 3.761 1.659 0.024 0.712 0.833 0.833 CB 0.895 Z: 24 44.128 2.098 1.045 0.914 1.000 0.609 CB 1.517 21 residues pruned to eliminate duplicates Z: 38 26.260 1.931 0.860 0.510 0.892 0.676 CB 1.335 38 residues pruned to eliminate duplicates Z: 10 5.340 1.752 0.324 0.436 0.889 0.667 CB 0.922 10 residues pruned to eliminate duplicates Z: 6 5.748 1.774 0.217 0.563 1.000 0.600 CB 1.120 6 residues pruned to eliminate duplicates Z: 26 21.491 1.872 0.817 0.485 0.960 0.680 CA 1.337 26 residues pruned to eliminate duplicates Z: 6 3.185 1.478 -0.084 0.578 1.000 0.400 CA 0.976 Z: 16 17.825 1.915 0.869 0.588 0.933 0.867 CB 1.267 16 residues pruned to eliminate duplicates Z: 18 26.336 1.952 1.007 0.573 1.000 0.824 CA 1.520 18 residues pruned to eliminate duplicates Z: 22 37.213 2.234 0.618 0.908 1.000 0.762 CA 1.595 22 residues pruned to eliminate duplicates Z: 7 4.755 1.692 0.354 0.438 0.833 0.500 CB 1.083 7 residues pruned to eliminate duplicates Z: 11 13.048 1.945 0.704 0.407 0.900 0.500 CA 1.525 11 residues pruned to eliminate duplicates Z: 11 8.341 1.884 0.340 0.564 0.700 0.500 CB 1.403 11 residues pruned to eliminate duplicates Z: 30 26.717 2.046 1.065 0.396 0.897 0.483 CB 1.462 30 residues pruned to eliminate duplicates Z: 42 38.412 2.131 0.849 0.572 0.878 0.561 CB 1.618 42 residues pruned to eliminate duplicates Z: 19 24.857 1.966 0.893 0.580 0.944 0.778 CA 1.543 19 residues pruned to eliminate duplicates Z: 15 10.441 1.955 0.616 0.305 0.786 0.643 CB 1.397 15 residues pruned to eliminate duplicates Z: 7 6.268 1.583 0.423 0.615 1.000 0.833 CB 1.019 7 residues pruned to eliminate duplicates Z: 6 3.139 1.725 0.409 0.419 0.800 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 19 18.751 1.998 0.536 0.587 0.889 0.667 CB 1.490 19 residues pruned to eliminate duplicates Z: 6 4.924 1.838 0.793 0.295 0.800 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 6 4.734 1.555 0.052 0.590 1.000 0.600 CA 1.187 6 residues pruned to eliminate duplicates Z: 8 13.129 2.022 0.464 0.760 1.000 0.857 CA 1.331 8 residues pruned to eliminate duplicates Z: 10 5.050 2.017 0.351 0.174 0.667 0.222 CA 1.375 10 residues pruned to eliminate duplicates Z: 19 18.621 2.004 0.558 0.467 0.944 0.500 CB 1.540 19 residues pruned to eliminate duplicates Z: 11 7.613 1.824 0.372 0.447 0.700 0.500 CA 1.452 11 residues pruned to eliminate duplicates Z: 8 10.948 1.817 0.665 0.679 0.857 0.571 CA 1.353 9 residues pruned to eliminate duplicates Z: 8 7.118 1.724 0.215 0.673 0.857 0.714 CB 1.278 9 residues pruned to eliminate duplicates Z: 9 13.539 1.815 0.462 0.870 1.000 0.875 CA 1.317 Z: 9 17.087 2.144 0.938 0.444 1.000 0.750 CA 1.541 9 residues pruned to eliminate duplicates Z: 11 3.491 1.515 0.420 0.414 0.900 0.600 CB 0.624 11 residues pruned to eliminate duplicates Z: 16 18.277 1.873 0.976 0.690 0.867 0.600 CA 1.236 16 residues pruned to eliminate duplicates Z: 19 26.517 2.088 0.868 0.653 0.944 0.722 CA 1.471 19 residues pruned to eliminate duplicates Z: 9 4.648 1.717 0.360 0.481 0.625 0.375 CB 1.148 6 residues pruned to eliminate duplicates Z: 6 2.192 1.471 1.182 0.478 1.000 0.600 CB 0.312 Z: 30 29.591 1.976 0.798 0.638 0.931 0.690 CA 1.459 30 residues pruned to eliminate duplicates Z: 23 35.138 2.103 0.765 0.917 1.000 0.773 CA 1.424 23 residues pruned to eliminate duplicates Z: 38 36.778 2.042 1.046 0.492 0.946 0.676 CB 1.543 38 residues pruned to eliminate duplicates Z: 8 4.271 1.685 0.036 0.689 0.857 0.714 CB 0.908 8 residues pruned to eliminate duplicates Z: 9 4.737 1.519 0.158 0.414 0.875 0.375 CB 1.191 9 residues pruned to eliminate duplicates Z: 13 5.265 1.772 0.816 0.618 0.833 0.667 CB 0.507 13 residues pruned to eliminate duplicates Z: 23 22.226 1.948 0.749 0.514 0.955 0.727 CB 1.436 23 residues pruned to eliminate duplicates Z: 90 60.407 2.096 1.060 0.523 0.944 0.652 CB 1.537 151 residues pruned to eliminate duplicates Z: 9 8.657 1.928 0.959 0.363 0.875 0.250 CA 1.073 9 residues pruned to eliminate duplicates Z: 23 40.975 2.110 0.845 0.864 0.955 0.727 CA 1.724 23 residues pruned to eliminate duplicates Z: 20 18.281 1.880 0.578 0.564 0.947 0.263 CA 1.403 12 residues pruned to eliminate duplicates Z: 9 5.264 1.723 -0.137 0.685 1.000 0.625 CB 1.057 7 residues pruned to eliminate duplicates Z: 19 23.185 2.027 0.686 0.552 1.000 0.667 CB 1.520 19 residues pruned to eliminate duplicates Z: 13 6.065 1.586 0.314 0.317 0.833 0.417 CB 1.235 7 residues pruned to eliminate duplicates Z: 13 25.564 1.926 1.232 0.663 1.000 0.750 CA 1.476 13 residues pruned to eliminate duplicates Z: 11 16.424 1.833 0.926 0.701 0.900 0.700 CA 1.361 11 residues pruned to eliminate duplicates Z: 7 17.665 2.003 0.854 0.875 1.000 0.833 CA 1.412 16 residues pruned to eliminate duplicates Z: 66 50.942 2.147 0.874 0.563 0.938 0.677 CB 1.574 66 residues pruned to eliminate duplicates Z: 15 6.661 1.606 0.048 0.525 0.857 0.429 O 1.203 9 residues pruned to eliminate duplicates Z: 16 23.908 2.120 0.933 0.524 1.000 0.600 CA 1.471 16 residues pruned to eliminate duplicates 8 1.391 1.192 0.059 0.301 0.857 0.429 CB 0.607 ? Z: 78 49.842 2.109 0.869 0.506 0.909 0.623 CB 1.576 78 residues pruned to eliminate duplicates Z: 8 3.405 1.492 0.391 0.184 0.857 0.429 O 1.058 Z: 20 17.824 1.948 1.152 0.417 0.842 0.526 CA 1.263 Z: 28 25.848 1.933 1.030 0.519 0.852 0.704 CA 1.460 28 residues pruned to eliminate duplicates Z: 27 27.036 2.027 1.080 0.454 0.885 0.577 CB 1.491 27 residues pruned to eliminate duplicates Z: 6 4.977 1.537 0.394 0.584 0.800 0.400 C 1.198 Z: 46 33.251 2.041 0.896 0.442 0.867 0.533 CB 1.569 46 residues pruned to eliminate duplicates Z: 14 21.176 1.925 1.030 0.741 0.923 0.692 CA 1.313 14 residues pruned to eliminate duplicates Z: 9 5.109 1.745 -0.088 0.722 0.875 0.750 CB 1.061 9 residues pruned to eliminate duplicates Z: 8 19.332 1.953 1.051 0.639 1.000 0.714 CA 1.601 8 residues pruned to eliminate duplicates Z: 24 13.680 1.749 0.345 0.600 0.957 0.826 CB 1.152 24 residues pruned to eliminate duplicates Z: 9 9.567 1.575 0.852 0.772 0.875 0.750 CA 1.042 9 residues pruned to eliminate duplicates Z: 7 5.192 1.847 0.607 0.649 1.000 0.667 CB 0.622 7 residues pruned to eliminate duplicates Z: 25 31.387 2.073 1.058 0.486 1.000 0.750 CB 1.522 25 residues pruned to eliminate duplicates Z: 29 29.878 2.117 0.744 0.704 0.821 0.607 CA 1.547 Z: 7 3.447 1.617 0.069 0.561 0.833 0.667 CB 0.920 7 residues pruned to eliminate duplicates Z: 79 53.876 2.086 0.975 0.501 0.936 0.692 CB 1.581 79 residues pruned to eliminate duplicates Z: 13 3.463 1.464 0.250 0.322 0.667 0.417 CB 0.997 13 residues pruned to eliminate duplicates Z: 13 14.009 1.857 0.802 0.390 0.833 0.583 CA 1.629 13 residues pruned to eliminate duplicates Z: 44 41.021 2.165 0.912 0.578 0.907 0.698 CB 1.546 44 residues pruned to eliminate duplicates Z: 6 3.211 1.532 0.175 0.279 1.000 0.600 CB 1.025 Z: 21 18.199 1.953 0.991 0.428 0.800 0.600 CB 1.409 21 residues pruned to eliminate duplicates Z: 23 30.776 2.061 1.268 0.506 0.909 0.591 CA 1.534 23 residues pruned to eliminate duplicates 303 residues left after pruning, divided into chains as follows: A: 48 B: 43 C: 17 D: 153 E: 16 F: 26 CC for partial structure against native data = 42.68 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.658, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.791, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.813, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.836, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.843, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.843, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.845, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.844, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1648 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 373 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 28.109 2.286 0.272 0.877 1.000 0.810 CA 1.532 B: 22 37.647 2.344 0.454 0.888 1.000 0.857 CA 1.736 22 residues pruned to eliminate duplicates C: 23 30.752 2.287 0.321 0.905 1.000 0.864 CA 1.545 23 residues pruned to eliminate duplicates D: 22 29.971 2.400 0.173 0.905 1.000 0.905 CA 1.653 23 residues pruned to eliminate duplicates E: 22 45.592 2.425 0.713 0.909 0.952 0.571 CA 1.785 21 residues pruned to eliminate duplicates F: 24 37.942 2.269 0.482 0.921 1.000 0.913 CA 1.655 22 residues pruned to eliminate duplicates G: 51 46.109 2.256 0.986 0.464 0.920 0.540 CB 1.640 H: 24 42.376 2.282 0.631 0.917 1.000 0.826 CA 1.674 24 residues pruned to eliminate duplicates I: 23 42.696 2.323 0.703 0.902 1.000 0.636 CA 1.640 23 residues pruned to eliminate duplicates J: 24 45.385 2.308 0.718 0.907 0.957 0.652 CA 1.772 24 residues pruned to eliminate duplicates K: 23 41.909 2.236 0.868 0.923 1.000 0.818 CA 1.504 L: 11 16.380 2.323 0.389 0.835 0.900 0.800 CA 1.337 11 residues pruned to eliminate duplicates M: 22 37.961 2.425 0.472 0.922 1.000 0.905 CA 1.632 22 residues pruned to eliminate duplicates N: 31 35.769 2.170 1.081 0.538 0.933 0.667 CA 1.493 O: 21 37.125 2.362 0.582 0.933 1.000 0.800 CA 1.550 21 residues pruned to eliminate duplicates P: 29 40.765 2.291 1.044 0.531 0.929 0.571 CA 1.719 32 residues pruned to eliminate duplicates Q: 30 39.437 2.378 0.662 0.650 0.966 0.759 CA 1.670 28 residues pruned to eliminate duplicates R: 22 41.063 2.370 0.667 0.892 0.952 0.667 CA 1.711 22 residues pruned to eliminate duplicates S: 20 42.281 2.401 0.742 0.936 1.000 0.789 CA 1.615 21 residues pruned to eliminate duplicates T: 23 45.357 2.265 0.788 0.913 1.000 0.682 CA 1.690 23 residues pruned to eliminate duplicates U: 37 37.115 2.186 0.969 0.502 0.917 0.639 CB 1.565 17 residues pruned to eliminate duplicates V: 65 52.956 2.298 0.825 0.520 0.906 0.625 CA 1.708 64 residues pruned to eliminate duplicates W: 30 40.021 2.211 1.158 0.537 0.966 0.759 CA 1.556 31 residues pruned to eliminate duplicates X: 31 36.562 2.139 1.135 0.547 0.933 0.700 CA 1.496 31 residues pruned to eliminate duplicates Y: 11 18.135 2.025 0.792 0.753 1.000 0.600 CA 1.262 Z: 66 47.162 2.248 0.769 0.532 0.908 0.646 CA 1.571 33 residues pruned to eliminate duplicates Z: 22 43.978 2.295 0.775 0.923 1.000 0.667 CB 1.655 22 residues pruned to eliminate duplicates Z: 9 18.311 2.456 0.255 0.907 1.000 1.000 CA 1.493 9 residues pruned to eliminate duplicates Z: 50 41.093 2.100 0.849 0.531 0.959 0.714 CB 1.529 31 residues pruned to eliminate duplicates Z: 21 46.058 2.474 0.577 0.923 1.000 0.800 CA 1.855 21 residues pruned to eliminate duplicates Z: 24 35.723 2.184 0.646 0.914 1.000 0.783 CA 1.465 24 residues pruned to eliminate duplicates Z: 23 36.402 2.240 0.573 0.915 1.000 0.909 CA 1.557 23 residues pruned to eliminate duplicates Z: 22 36.568 2.448 0.485 0.910 0.905 0.810 CA 1.720 22 residues pruned to eliminate duplicates Z: 22 39.391 2.375 0.547 0.902 1.000 0.762 CA 1.668 22 residues pruned to eliminate duplicates Z: 55 39.776 2.050 0.986 0.472 0.926 0.648 CB 1.477 55 residues pruned to eliminate duplicates Z: 11 18.450 1.962 0.700 0.767 1.000 0.500 CA 1.380 11 residues pruned to eliminate duplicates Z: 10 16.816 2.146 0.631 0.759 1.000 0.556 CA 1.272 10 residues pruned to eliminate duplicates Z: 16 21.718 2.069 0.879 0.596 0.933 0.867 CA 1.410 17 residues pruned to eliminate duplicates Z: 43 43.307 2.254 1.038 0.479 0.929 0.667 CA 1.600 43 residues pruned to eliminate duplicates Z: 10 17.734 2.108 0.683 0.792 1.000 0.889 CB 1.289 10 residues pruned to eliminate duplicates Z: 43 31.504 2.060 0.848 0.498 0.905 0.595 CA 1.414 43 residues pruned to eliminate duplicates Z: 23 45.608 2.249 0.948 0.936 1.000 0.773 CA 1.545 26 residues pruned to eliminate duplicates Z: 10 14.298 1.913 0.608 0.792 1.000 0.667 CA 1.199 Z: 25 28.691 2.264 0.797 0.438 0.917 0.625 CA 1.674 25 residues pruned to eliminate duplicates Z: 90 51.684 2.143 0.878 0.512 0.899 0.607 CB 1.497 67 residues pruned to eliminate duplicates Z: 17 11.556 1.996 0.843 0.358 0.688 0.438 CB 1.331 17 residues pruned to eliminate duplicates Z: 20 21.785 2.051 0.845 0.536 0.947 0.842 CA 1.346 20 residues pruned to eliminate duplicates Z: 55 39.022 2.180 0.899 0.443 0.926 0.537 CB 1.469 55 residues pruned to eliminate duplicates Z: 11 15.861 1.935 0.798 0.668 1.000 0.700 CA 1.234 11 residues pruned to eliminate duplicates Z: 43 46.221 2.213 0.993 0.512 0.976 0.667 CB 1.636 43 residues pruned to eliminate duplicates Z: 14 16.906 1.945 0.766 0.505 1.000 0.769 CB 1.359 14 residues pruned to eliminate duplicates Z: 13 19.847 2.096 0.620 0.823 0.917 0.583 CA 1.391 Z: 22 36.054 2.409 0.430 0.904 1.000 0.857 CA 1.626 22 residues pruned to eliminate duplicates Z: 38 28.640 2.011 0.830 0.586 0.838 0.622 CB 1.407 38 residues pruned to eliminate duplicates Z: 12 19.549 2.000 0.611 0.841 1.000 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 43 41.100 2.165 1.068 0.503 0.905 0.762 CB 1.561 43 residues pruned to eliminate duplicates Z: 23 21.481 1.981 0.926 0.524 0.955 0.682 CB 1.228 25 residues pruned to eliminate duplicates Z: 20 28.263 2.237 0.749 0.566 1.000 0.684 CA 1.555 20 residues pruned to eliminate duplicates Z: 56 59.848 2.310 1.083 0.506 0.945 0.655 CA 1.763 56 residues pruned to eliminate duplicates Z: 24 27.005 2.181 0.934 0.482 0.913 0.652 CB 1.489 24 residues pruned to eliminate duplicates Z: 24 44.545 2.302 0.747 0.890 0.957 0.696 CA 1.737 24 residues pruned to eliminate duplicates Z: 28 42.242 2.191 1.292 0.560 0.926 0.778 CB 1.650 28 residues pruned to eliminate duplicates Z: 9 18.631 2.069 0.763 0.826 1.000 0.250 CA 1.362 9 residues pruned to eliminate duplicates Z: 56 43.624 2.171 0.770 0.566 0.927 0.618 CB 1.549 57 residues pruned to eliminate duplicates Z: 22 38.979 2.258 0.635 0.918 1.000 0.667 CA 1.624 22 residues pruned to eliminate duplicates Z: 23 41.024 2.228 0.845 0.912 0.955 0.636 CA 1.579 23 residues pruned to eliminate duplicates Z: 47 42.828 2.225 0.911 0.587 0.870 0.652 CB 1.570 45 residues pruned to eliminate duplicates Z: 29 29.755 2.149 1.109 0.432 0.893 0.536 CB 1.491 29 residues pruned to eliminate duplicates Z: 12 27.404 2.113 0.899 0.903 1.000 0.727 CA 1.468 12 residues pruned to eliminate duplicates Z: 12 29.205 2.090 1.071 0.897 1.000 0.636 CA 1.456 16 residues pruned to eliminate duplicates Z: 12 21.907 2.184 0.536 0.894 1.000 0.727 CB 1.412 12 residues pruned to eliminate duplicates Z: 21 18.721 2.049 0.484 0.700 0.850 0.650 CB 1.350 21 residues pruned to eliminate duplicates Z: 19 23.121 1.933 0.929 0.554 0.944 0.611 CA 1.468 Z: 10 16.863 2.075 0.783 0.791 1.000 0.778 CA 1.176 10 residues pruned to eliminate duplicates Z: 20 23.042 2.025 0.797 0.529 0.947 0.737 CA 1.490 20 residues pruned to eliminate duplicates Z: 108 64.801 2.235 0.784 0.519 0.916 0.598 CB 1.684 133 residues pruned to eliminate duplicates Z: 72 52.078 2.188 0.933 0.527 0.901 0.620 CB 1.578 72 residues pruned to eliminate duplicates Z: 15 13.414 1.969 0.890 0.421 0.786 0.429 CB 1.331 15 residues pruned to eliminate duplicates Z: 29 39.650 2.186 1.327 0.565 0.893 0.750 CB 1.549 29 residues pruned to eliminate duplicates Z: 45 37.053 2.050 1.043 0.516 0.886 0.682 CB 1.481 44 residues pruned to eliminate duplicates Z: 26 21.309 2.077 0.882 0.353 0.880 0.440 CB 1.453 Z: 22 37.555 2.255 0.908 0.898 0.952 0.714 CA 1.430 4 residues pruned to eliminate duplicates Z: 11 21.971 2.211 0.685 0.879 0.900 0.800 CB 1.503 12 residues pruned to eliminate duplicates Z: 92 57.731 2.197 0.851 0.529 0.912 0.626 CB 1.586 92 residues pruned to eliminate duplicates Z: 11 18.793 2.010 0.889 0.897 0.900 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 7 8.743 1.850 0.488 0.727 1.000 0.833 CB 1.057 7 residues pruned to eliminate duplicates Z: 10 13.743 1.804 0.726 0.819 0.889 0.444 CA 1.255 10 residues pruned to eliminate duplicates Z: 10 14.700 1.850 0.927 0.752 1.000 0.667 CA 1.097 10 residues pruned to eliminate duplicates Z: 18 8.984 2.006 0.559 0.219 0.765 0.529 CB 1.267 18 residues pruned to eliminate duplicates Z: 13 19.421 2.072 0.482 0.864 1.000 0.583 CB 1.339 13 residues pruned to eliminate duplicates Z: 61 36.437 2.138 0.954 0.436 0.833 0.567 CB 1.444 61 residues pruned to eliminate duplicates Z: 13 22.822 2.041 0.677 0.872 1.000 0.583 CA 1.403 12 residues pruned to eliminate duplicates Z: 10 21.343 2.185 0.710 0.877 1.000 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 13 25.960 2.035 0.953 0.885 1.000 0.667 CA 1.361 13 residues pruned to eliminate duplicates Z: 68 53.983 2.280 0.766 0.539 0.940 0.701 CA 1.677 68 residues pruned to eliminate duplicates Z: 20 21.256 2.134 0.962 0.374 0.895 0.526 CB 1.489 21 residues pruned to eliminate duplicates Z: 23 39.382 2.228 0.824 0.909 0.955 0.636 CA 1.536 22 residues pruned to eliminate duplicates Z: 10 14.152 1.852 0.698 0.751 1.000 0.333 CA 1.199 10 residues pruned to eliminate duplicates Z: 19 12.170 1.976 0.694 0.310 0.833 0.500 CA 1.270 19 residues pruned to eliminate duplicates Z: 20 20.503 2.095 0.648 0.563 0.842 0.526 CA 1.522 12 residues pruned to eliminate duplicates Z: 13 14.420 2.017 0.117 0.877 1.000 0.917 CA 1.342 13 residues pruned to eliminate duplicates Z: 23 40.073 2.216 0.822 0.929 0.955 0.636 CA 1.551 23 residues pruned to eliminate duplicates Z: 9 18.381 2.000 0.706 0.872 1.000 0.500 CA 1.389 10 residues pruned to eliminate duplicates Z: 22 37.610 2.324 0.532 0.910 0.952 0.667 CA 1.717 22 residues pruned to eliminate duplicates Z: 19 22.101 2.241 0.628 0.550 0.944 0.667 CA 1.440 19 residues pruned to eliminate duplicates Z: 29 41.346 2.176 1.268 0.542 0.964 0.643 CB 1.576 29 residues pruned to eliminate duplicates Z: 22 17.951 1.955 0.463 0.545 0.905 0.333 CB 1.449 22 residues pruned to eliminate duplicates Z: 11 9.690 1.941 -0.169 0.784 1.000 0.900 CB 1.480 Z: 24 39.957 2.201 0.709 0.927 1.000 0.783 CA 1.552 23 residues pruned to eliminate duplicates Z: 69 58.677 2.233 0.955 0.551 0.912 0.618 CA 1.702 114 residues pruned to eliminate duplicates Z: 41 36.129 2.162 0.897 0.558 0.900 0.650 CB 1.463 41 residues pruned to eliminate duplicates Z: 124 61.247 2.193 0.751 0.511 0.894 0.610 CB 1.590 124 residues pruned to eliminate duplicates Z: 10 10.283 1.775 0.527 0.754 0.889 0.222 CA 1.134 10 residues pruned to eliminate duplicates Z: 8 8.775 1.864 0.735 0.574 1.000 0.714 CB 0.955 8 residues pruned to eliminate duplicates Z: 13 31.487 2.056 1.085 0.908 1.000 0.667 CA 1.505 13 residues pruned to eliminate duplicates Z: 51 43.608 2.232 0.951 0.459 0.920 0.640 CB 1.606 51 residues pruned to eliminate duplicates Z: 29 32.984 2.076 1.072 0.548 0.964 0.643 CB 1.433 29 residues pruned to eliminate duplicates Z: 13 21.292 2.006 0.651 0.826 1.000 0.833 CA 1.399 13 residues pruned to eliminate duplicates Z: 22 23.236 2.028 0.912 0.442 0.905 0.571 CA 1.534 22 residues pruned to eliminate duplicates Z: 21 20.783 2.015 0.433 0.728 1.000 0.850 CB 1.311 16 residues pruned to eliminate duplicates Z: 10 13.572 1.843 0.453 0.848 1.000 0.889 CA 1.254 10 residues pruned to eliminate duplicates Z: 15 20.317 2.104 1.118 0.538 0.857 0.571 CB 1.370 15 residues pruned to eliminate duplicates Z: 13 25.775 2.075 0.769 0.880 1.000 0.833 CB 1.469 17 residues pruned to eliminate duplicates Z: 53 39.732 2.079 0.960 0.533 0.846 0.577 CB 1.546 53 residues pruned to eliminate duplicates Z: 44 25.076 2.023 0.748 0.530 0.767 0.651 CB 1.368 44 residues pruned to eliminate duplicates Z: 19 23.274 2.198 0.864 0.427 0.944 0.722 CA 1.530 19 residues pruned to eliminate duplicates Z: 19 23.964 2.226 0.736 0.567 0.944 0.667 CA 1.450 19 residues pruned to eliminate duplicates Z: 12 16.408 2.112 0.710 0.871 0.909 0.727 CB 1.099 12 residues pruned to eliminate duplicates Z: 24 20.264 1.936 0.846 0.649 0.783 0.522 CB 1.315 24 residues pruned to eliminate duplicates Z: 48 43.811 2.202 0.913 0.576 0.936 0.745 CB 1.507 Z: 14 21.883 2.193 0.876 0.511 0.923 0.538 CA 1.581 14 residues pruned to eliminate duplicates Z: 10 14.351 2.050 0.960 0.492 0.889 0.667 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 13.159 1.846 0.673 0.711 0.889 0.667 CA 1.320 10 residues pruned to eliminate duplicates Z: 22 37.209 2.280 0.677 0.929 1.000 0.810 CA 1.486 22 residues pruned to eliminate duplicates Z: 26 23.632 2.117 0.967 0.423 0.840 0.480 CA 1.464 26 residues pruned to eliminate duplicates Z: 24 35.975 2.065 0.869 0.917 1.000 0.652 CA 1.372 24 residues pruned to eliminate duplicates Z: 21 47.555 2.354 0.986 0.939 1.000 0.600 CA 1.580 21 residues pruned to eliminate duplicates Z: 20 22.096 1.971 1.019 0.488 0.895 0.474 CB 1.440 19 residues pruned to eliminate duplicates Z: 118 73.238 2.266 0.865 0.509 0.940 0.615 CB 1.689 118 residues pruned to eliminate duplicates Z: 16 11.358 1.809 0.599 0.377 0.933 0.467 CB 1.239 16 residues pruned to eliminate duplicates Z: 50 36.825 2.094 0.880 0.511 0.878 0.633 CB 1.506 50 residues pruned to eliminate duplicates Z: 15 14.684 2.004 0.921 0.447 0.857 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 7 3.083 1.678 -0.236 0.475 1.000 0.667 CA 1.007 6 residues pruned to eliminate duplicates Z: 43 30.993 2.105 0.773 0.522 0.881 0.643 CB 1.424 43 residues pruned to eliminate duplicates Z: 23 32.469 2.308 0.459 0.882 0.955 0.727 CA 1.559 23 residues pruned to eliminate duplicates Z: 10 8.954 1.797 0.588 0.536 0.889 0.778 CB 1.135 9 residues pruned to eliminate duplicates Z: 12 15.336 1.925 0.371 0.845 1.000 0.636 CA 1.302 12 residues pruned to eliminate duplicates Z: 72 44.128 2.039 0.832 0.542 0.915 0.718 CB 1.470 67 residues pruned to eliminate duplicates Z: 24 11.872 1.936 0.653 0.291 0.783 0.522 CA 1.250 24 residues pruned to eliminate duplicates Z: 22 34.396 2.258 0.599 0.893 0.905 0.762 CA 1.650 22 residues pruned to eliminate duplicates Z: 8 4.460 1.480 0.343 0.473 0.857 0.429 CB 1.017 Z: 10 15.228 1.925 0.736 0.876 0.889 0.333 CB 1.242 10 residues pruned to eliminate duplicates Z: 13 15.200 1.849 0.789 0.478 0.917 0.500 CB 1.479 13 residues pruned to eliminate duplicates Z: 6 6.409 1.590 1.030 0.489 1.000 0.800 C 0.898 Z: 29 38.512 2.132 1.166 0.558 0.893 0.679 CB 1.668 29 residues pruned to eliminate duplicates Z: 10 11.871 1.840 0.409 0.813 1.000 0.778 CA 1.163 10 residues pruned to eliminate duplicates Z: 22 35.635 2.277 0.717 0.918 1.000 0.857 CA 1.402 22 residues pruned to eliminate duplicates Z: 6 2.226 1.677 -0.075 0.342 0.800 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 44 31.654 2.074 0.871 0.477 0.884 0.419 CB 1.440 42 residues pruned to eliminate duplicates Z: 17 22.563 2.113 0.992 0.467 0.938 0.562 CB 1.478 17 residues pruned to eliminate duplicates Z: 6 4.644 1.635 0.006 0.582 1.000 0.800 N 1.167 Z: 54 39.032 2.058 1.022 0.466 0.906 0.623 CB 1.472 54 residues pruned to eliminate duplicates Z: 14 9.929 1.883 0.469 0.721 0.615 0.385 CB 1.324 14 residues pruned to eliminate duplicates Z: 7 3.926 1.560 0.420 0.417 0.833 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 8 5.674 1.844 -0.131 0.584 0.857 0.571 N 1.442 Z: 90 64.581 2.258 0.964 0.504 0.921 0.640 CB 1.670 90 residues pruned to eliminate duplicates Z: 7 5.268 1.726 -0.001 0.660 0.833 0.833 N 1.290 Z: 34 25.639 2.060 0.654 0.615 0.848 0.636 CB 1.385 34 residues pruned to eliminate duplicates Z: 20 18.807 2.082 0.541 0.568 0.789 0.526 CB 1.595 20 residues pruned to eliminate duplicates Z: 46 32.570 2.087 0.996 0.478 0.889 0.644 CB 1.341 46 residues pruned to eliminate duplicates Z: 45 48.725 2.309 1.019 0.481 0.955 0.614 CB 1.683 45 residues pruned to eliminate duplicates Z: 6 7.084 1.645 0.812 0.486 0.800 0.600 N 1.347 Z: 51 37.391 2.033 0.898 0.453 0.960 0.720 CB 1.499 51 residues pruned to eliminate duplicates Z: 10 6.870 1.930 -0.354 0.773 1.000 0.556 CB 1.444 9 residues pruned to eliminate duplicates Z: 10 17.859 2.077 0.698 0.787 1.000 0.556 CA 1.312 10 residues pruned to eliminate duplicates Z: 49 34.952 2.043 0.852 0.502 0.875 0.583 CB 1.521 49 residues pruned to eliminate duplicates Z: 22 11.410 1.884 0.517 0.582 0.762 0.571 CB 1.057 22 residues pruned to eliminate duplicates Z: 6 2.212 1.314 0.186 0.473 1.000 0.600 CB 0.652 Z: 6 3.860 1.621 0.148 0.670 1.000 0.600 CB 0.793 Z: 9 7.516 1.833 0.696 0.356 0.875 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 6 7.848 1.730 0.457 0.787 1.000 0.800 CB 1.081 5 residues pruned to eliminate duplicates Z: 50 41.109 2.085 0.907 0.496 0.980 0.735 CB 1.514 50 residues pruned to eliminate duplicates Z: 23 22.075 1.914 0.784 0.635 1.000 0.636 CB 1.215 23 residues pruned to eliminate duplicates Z: 16 17.346 1.894 0.963 0.553 0.867 0.600 CA 1.319 16 residues pruned to eliminate duplicates Z: 7 3.945 1.691 -0.197 0.612 0.833 0.500 CB 1.280 Z: 8 4.493 1.715 -0.129 0.509 0.857 0.571 CB 1.314 Z: 13 9.779 1.773 0.029 0.663 1.000 0.833 CB 1.330 12 residues pruned to eliminate duplicates Z: 9 6.996 1.752 0.651 0.309 0.875 0.625 N 1.208 9 residues pruned to eliminate duplicates Z: 7 4.285 1.737 0.662 0.768 0.833 0.667 CB 0.574 7 residues pruned to eliminate duplicates Z: 7 3.358 1.646 0.123 0.433 0.833 0.500 CB 0.954 Z: 112 69.573 2.210 0.954 0.551 0.910 0.568 CB 1.598 112 residues pruned to eliminate duplicates Z: 11 6.863 1.779 0.177 0.569 0.900 0.700 CB 1.078 13 residues pruned to eliminate duplicates Z: 22 46.913 2.189 1.101 0.936 1.000 0.714 CA 1.550 32 residues pruned to eliminate duplicates Z: 8 7.933 1.737 0.715 0.410 0.857 0.429 N 1.290 8 residues pruned to eliminate duplicates Z: 31 36.727 2.081 1.115 0.526 0.967 0.667 CB 1.536 31 residues pruned to eliminate duplicates Z: 69 45.256 2.269 0.618 0.538 0.868 0.721 CA 1.660 69 residues pruned to eliminate duplicates Z: 11 13.318 1.949 0.254 0.884 1.000 1.000 CA 1.246 11 residues pruned to eliminate duplicates Z: 16 20.384 1.946 0.939 0.627 1.000 0.933 CA 1.237 17 residues pruned to eliminate duplicates Z: 21 19.602 2.045 0.493 0.568 0.900 0.500 CA 1.493 21 residues pruned to eliminate duplicates Z: 13 23.177 2.013 0.663 0.892 1.000 0.583 CA 1.436 13 residues pruned to eliminate duplicates Z: 20 21.560 2.087 0.531 0.582 0.947 0.526 CA 1.511 20 residues pruned to eliminate duplicates Z: 77 50.544 2.171 0.822 0.533 0.921 0.645 CB 1.541 77 residues pruned to eliminate duplicates Z: 79 70.215 2.317 0.915 0.570 0.962 0.577 CA 1.741 79 residues pruned to eliminate duplicates Z: 13 18.765 2.119 0.913 0.509 0.917 0.500 CA 1.445 13 residues pruned to eliminate duplicates Z: 19 26.215 2.242 0.805 0.547 0.944 0.500 CA 1.545 19 residues pruned to eliminate duplicates Z: 19 23.202 1.980 0.809 0.555 0.944 0.611 CB 1.532 19 residues pruned to eliminate duplicates Z: 17 11.242 1.830 0.692 0.456 0.688 0.500 CB 1.381 17 residues pruned to eliminate duplicates Z: 48 44.551 2.186 0.835 0.618 0.936 0.723 CB 1.548 48 residues pruned to eliminate duplicates Z: 6 9.162 1.852 0.415 0.718 1.000 0.800 CA 1.283 Z: 7 8.552 1.736 0.639 0.800 1.000 0.667 CA 0.944 7 residues pruned to eliminate duplicates Z: 6 3.611 1.670 0.816 0.415 0.800 0.600 CB 0.728 6 residues pruned to eliminate duplicates Z: 7 3.729 1.589 0.275 0.376 0.833 0.667 CB 1.030 Z: 25 28.204 2.284 0.512 0.651 0.958 0.792 CA 1.511 25 residues pruned to eliminate duplicates Z: 10 7.456 1.701 0.590 0.447 0.778 0.333 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 11.658 2.040 0.418 0.431 1.000 0.556 CA 1.443 10 residues pruned to eliminate duplicates Z: 10 6.597 1.834 -0.016 0.521 0.889 0.556 CB 1.343 8 residues pruned to eliminate duplicates Z: 7 2.729 1.828 -0.236 0.477 0.833 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 24 16.738 1.862 0.696 0.583 0.826 0.565 CB 1.235 24 residues pruned to eliminate duplicates Z: 12 22.931 2.076 0.701 0.820 1.000 0.727 CA 1.484 12 residues pruned to eliminate duplicates Z: 13 7.195 1.922 -0.183 0.480 0.917 0.500 CB 1.473 13 residues pruned to eliminate duplicates Z: 73 59.449 2.286 0.842 0.529 0.917 0.583 CB 1.764 73 residues pruned to eliminate duplicates Z: 16 15.055 2.091 0.753 0.469 0.800 0.533 CA 1.369 16 residues pruned to eliminate duplicates Z: 6 2.411 1.315 0.670 0.470 0.600 0.600 N 0.844 Z: 48 41.929 2.207 0.671 0.618 0.957 0.681 CB 1.550 48 residues pruned to eliminate duplicates Z: 30 43.303 2.303 0.844 0.661 0.966 0.690 CA 1.689 30 residues pruned to eliminate duplicates Z: 21 16.546 1.916 0.661 0.520 0.800 0.350 CA 1.425 21 residues pruned to eliminate duplicates Z: 24 20.682 2.015 0.634 0.458 0.957 0.609 CB 1.429 24 residues pruned to eliminate duplicates Z: 9 5.915 1.901 -0.170 0.744 1.000 0.750 CB 1.065 9 residues pruned to eliminate duplicates Z: 10 12.830 2.109 0.771 0.381 0.889 0.444 CB 1.461 10 residues pruned to eliminate duplicates Z: 8 4.307 1.760 0.208 0.567 0.857 0.857 CB 0.837 8 residues pruned to eliminate duplicates Z: 57 40.353 2.140 0.781 0.525 0.875 0.625 CB 1.577 57 residues pruned to eliminate duplicates Z: 8 2.618 1.510 0.285 0.393 0.714 0.429 CB 0.800 Z: 17 18.648 1.980 0.802 0.578 0.875 0.625 CB 1.385 17 residues pruned to eliminate duplicates Z: 47 43.662 2.185 0.896 0.602 0.913 0.674 CB 1.544 44 residues pruned to eliminate duplicates Z: 29 39.153 2.126 1.226 0.564 0.929 0.643 CB 1.582 29 residues pruned to eliminate duplicates Z: 13 10.098 1.830 0.801 0.492 0.833 0.500 CB 1.070 13 residues pruned to eliminate duplicates Z: 6 2.496 1.417 0.769 0.297 0.600 0.400 N 0.931 Z: 30 26.491 2.139 0.860 0.395 0.897 0.586 CB 1.541 30 residues pruned to eliminate duplicates Z: 20 24.005 2.135 0.635 0.625 0.947 0.684 CA 1.480 20 residues pruned to eliminate duplicates Z: 13 8.456 1.843 -0.121 0.596 0.917 0.667 CB 1.499 12 residues pruned to eliminate duplicates Z: 20 18.829 2.194 0.561 0.513 0.895 0.684 CA 1.392 20 residues pruned to eliminate duplicates Z: 6 3.523 1.573 0.004 0.507 0.800 0.600 C 1.237 Z: 22 20.768 1.990 0.827 0.437 0.952 0.667 CB 1.397 24 residues pruned to eliminate duplicates Z: 11 8.103 1.595 0.805 0.300 0.900 0.600 CB 1.236 17 residues pruned to eliminate duplicates Z: 22 22.283 2.009 0.912 0.510 0.905 0.714 CA 1.385 22 residues pruned to eliminate duplicates Z: 22 40.304 2.357 0.717 0.907 0.905 0.619 CA 1.707 22 residues pruned to eliminate duplicates Z: 24 20.268 2.048 0.577 0.408 0.913 0.478 CB 1.579 24 residues pruned to eliminate duplicates Z: 73 53.779 2.190 0.980 0.532 0.917 0.639 CB 1.545 70 residues pruned to eliminate duplicates Z: 15 12.749 1.905 0.594 0.379 0.929 0.500 CB 1.375 15 residues pruned to eliminate duplicates Z: 31 33.128 2.106 1.120 0.507 0.900 0.667 CA 1.494 31 residues pruned to eliminate duplicates Z: 7 3.775 1.894 -0.334 0.507 0.833 0.500 O 1.457 Z: 13 5.626 1.672 0.122 0.439 0.833 0.500 CB 1.107 Z: 6 2.867 1.681 0.646 0.775 0.400 0.400 CB 0.909 6 residues pruned to eliminate duplicates Z: 91 53.488 2.153 0.814 0.497 0.922 0.589 CB 1.570 91 residues pruned to eliminate duplicates Z: 9 4.115 1.542 0.548 0.359 0.875 0.500 CB 0.811 9 residues pruned to eliminate duplicates Z: 31 40.661 2.109 1.300 0.577 0.900 0.667 CA 1.579 31 residues pruned to eliminate duplicates Z: 49 34.939 2.059 0.844 0.487 0.917 0.646 CA 1.468 49 residues pruned to eliminate duplicates Z: 54 37.487 2.125 0.837 0.557 0.887 0.566 CB 1.407 54 residues pruned to eliminate duplicates Z: 67 60.104 2.282 0.811 0.561 0.985 0.591 CB 1.713 67 residues pruned to eliminate duplicates Z: 23 16.871 2.049 0.565 0.372 0.909 0.545 CA 1.415 23 residues pruned to eliminate duplicates Z: 33 25.781 2.043 0.803 0.548 0.844 0.688 CB 1.399 33 residues pruned to eliminate duplicates Z: 7 16.246 2.132 0.414 0.873 1.000 0.833 CB 1.602 7 residues pruned to eliminate duplicates Z: 43 40.830 2.229 0.873 0.509 0.905 0.643 CA 1.653 43 residues pruned to eliminate duplicates Z: 20 30.079 2.256 0.768 0.589 0.947 0.684 CA 1.677 20 residues pruned to eliminate duplicates Z: 20 21.231 2.045 0.570 0.596 0.947 0.474 CA 1.462 20 residues pruned to eliminate duplicates Z: 10 12.739 1.817 0.322 0.911 1.000 0.889 CA 1.252 10 residues pruned to eliminate duplicates Z: 23 17.774 1.924 0.682 0.613 0.909 0.591 CB 1.157 23 residues pruned to eliminate duplicates Z: 48 40.741 2.129 1.020 0.522 0.872 0.638 CB 1.550 48 residues pruned to eliminate duplicates Z: 15 16.413 2.058 0.711 0.530 0.786 0.357 CA 1.539 15 residues pruned to eliminate duplicates Z: 14 24.286 2.273 0.447 0.702 1.000 0.692 CA 1.705 14 residues pruned to eliminate duplicates Z: 15 21.418 2.071 0.995 0.547 0.929 0.429 CA 1.425 15 residues pruned to eliminate duplicates 6 1.346 1.085 0.818 0.100 0.800 0.200 C 0.636 ? Z: 6 2.685 1.581 0.044 0.612 0.600 0.400 CB 1.091 Z: 20 22.127 2.072 0.675 0.555 0.947 0.474 CA 1.464 20 residues pruned to eliminate duplicates Z: 11 7.267 1.723 0.244 0.530 0.900 0.600 CB 1.156 11 residues pruned to eliminate duplicates Z: 6 5.318 1.770 0.010 0.559 1.000 0.400 CB 1.258 6 residues pruned to eliminate duplicates Z: 7 6.201 1.671 -0.067 0.639 1.000 0.333 O 1.425 7 residues pruned to eliminate duplicates Z: 42 47.810 2.280 0.811 0.580 0.951 0.683 CA 1.760 42 residues pruned to eliminate duplicates Z: 7 3.286 1.682 -0.399 0.813 1.000 1.000 CB 1.010 Using tripeptides from previous cycle as seeds Z: 6 3.744 1.445 0.634 0.450 1.000 0.600 CA 0.747 5 residues pruned to eliminate duplicates Z: 6 4.088 1.714 0.214 0.341 0.800 0.800 CB 1.305 7 residues pruned to eliminate duplicates Z: 6 5.259 1.543 0.397 0.439 1.000 0.600 N 1.162 6 residues pruned to eliminate duplicates Z: 23 18.973 1.940 0.656 0.469 0.909 0.773 CA 1.429 23 residues pruned to eliminate duplicates Z: 49 41.693 2.148 0.931 0.529 0.917 0.688 CB 1.538 46 residues pruned to eliminate duplicates Z: 7 8.090 1.858 0.633 0.512 0.833 0.667 CA 1.290 7 residues pruned to eliminate duplicates Z: 25 23.144 2.048 0.894 0.466 0.875 0.750 CB 1.441 27 residues pruned to eliminate duplicates Z: 6 7.148 1.852 0.831 0.331 1.000 0.600 CA 1.134 6 residues pruned to eliminate duplicates Z: 24 23.123 2.058 0.955 0.484 0.870 0.739 CA 1.400 24 residues pruned to eliminate duplicates Z: 47 42.423 2.134 0.972 0.525 0.935 0.652 CA 1.551 47 residues pruned to eliminate duplicates Z: 60 41.217 2.067 1.016 0.477 0.898 0.627 CB 1.468 60 residues pruned to eliminate duplicates Z: 47 42.037 2.169 0.842 0.510 0.978 0.696 CB 1.570 47 residues pruned to eliminate duplicates Z: 44 39.179 2.118 0.923 0.517 0.930 0.698 CB 1.550 44 residues pruned to eliminate duplicates Z: 47 45.164 2.151 0.963 0.553 0.978 0.717 CB 1.530 47 residues pruned to eliminate duplicates Z: 36 25.681 2.024 0.736 0.471 0.914 0.686 CB 1.391 36 residues pruned to eliminate duplicates Z: 47 45.133 2.154 0.955 0.539 0.978 0.652 CB 1.555 47 residues pruned to eliminate duplicates Z: 48 43.788 2.142 0.936 0.528 0.957 0.681 CB 1.564 48 residues pruned to eliminate duplicates Z: 30 32.474 2.128 1.157 0.482 0.897 0.586 CB 1.493 30 residues pruned to eliminate duplicates Z: 50 45.469 2.090 0.999 0.528 0.980 0.735 CA 1.543 50 residues pruned to eliminate duplicates Z: 29 36.319 2.188 1.148 0.560 0.893 0.750 CB 1.544 29 residues pruned to eliminate duplicates Z: 30 44.545 2.170 1.237 0.547 1.000 0.655 CA 1.628 30 residues pruned to eliminate duplicates Z: 29 39.871 2.171 1.222 0.560 0.929 0.643 CB 1.586 29 residues pruned to eliminate duplicates Z: 50 43.012 2.129 0.968 0.522 0.939 0.776 CB 1.528 50 residues pruned to eliminate duplicates Z: 28 38.645 2.183 1.168 0.547 0.926 0.630 CA 1.621 28 residues pruned to eliminate duplicates Z: 49 48.634 2.158 1.026 0.528 0.979 0.750 CA 1.595 49 residues pruned to eliminate duplicates Z: 28 41.135 2.196 1.145 0.564 0.963 0.704 CA 1.639 28 residues pruned to eliminate duplicates Z: 51 43.206 2.106 1.078 0.524 0.920 0.720 CB 1.482 51 residues pruned to eliminate duplicates Z: 30 32.762 2.165 0.935 0.530 0.862 0.655 CA 1.636 30 residues pruned to eliminate duplicates Z: 48 48.752 2.128 1.039 0.555 0.979 0.745 CB 1.587 48 residues pruned to eliminate duplicates Z: 38 34.887 2.029 0.977 0.500 0.946 0.622 CB 1.512 38 residues pruned to eliminate duplicates Z: 49 48.416 2.146 1.044 0.545 0.958 0.771 CB 1.591 49 residues pruned to eliminate duplicates Z: 29 36.458 2.176 1.091 0.515 0.964 0.643 CB 1.547 29 residues pruned to eliminate duplicates Z: 49 48.474 2.162 1.085 0.537 0.958 0.771 CA 1.561 49 residues pruned to eliminate duplicates Z: 49 43.576 2.119 0.908 0.527 0.979 0.729 CB 1.547 49 residues pruned to eliminate duplicates Z: 16 28.473 2.207 1.059 0.633 0.867 0.667 CB 1.647 16 residues pruned to eliminate duplicates Z: 31 33.941 2.172 0.998 0.541 0.933 0.667 CA 1.470 31 residues pruned to eliminate duplicates Z: 31 39.923 2.161 1.098 0.528 1.000 0.700 CA 1.563 31 residues pruned to eliminate duplicates Z: 28 43.878 2.247 1.139 0.563 0.963 0.778 CB 1.715 28 residues pruned to eliminate duplicates Z: 31 28.108 2.137 0.888 0.505 0.867 0.633 CA 1.461 31 residues pruned to eliminate duplicates Z: 17 13.100 1.891 1.143 0.267 0.688 0.562 CB 1.533 17 residues pruned to eliminate duplicates Z: 30 36.293 2.198 1.067 0.535 0.931 0.793 CA 1.540 30 residues pruned to eliminate duplicates Z: 21 17.957 1.846 0.619 0.529 0.950 0.650 CA 1.374 21 residues pruned to eliminate duplicates Z: 17 16.463 1.949 0.782 0.455 0.875 0.500 CB 1.418 17 residues pruned to eliminate duplicates Z: 17 16.529 2.021 0.579 0.428 0.875 0.438 CB 1.594 17 residues pruned to eliminate duplicates Z: 20 18.468 1.953 0.705 0.455 0.947 0.632 CB 1.406 20 residues pruned to eliminate duplicates Z: 19 24.109 2.017 0.875 0.550 0.944 0.778 CA 1.515 19 residues pruned to eliminate duplicates Z: 13 18.775 2.128 1.103 0.416 0.917 0.500 CA 1.442 13 residues pruned to eliminate duplicates Z: 19 21.207 2.011 0.791 0.518 0.944 0.500 CB 1.443 19 residues pruned to eliminate duplicates Z: 71 42.687 2.055 0.943 0.467 0.886 0.671 CB 1.492 71 residues pruned to eliminate duplicates Z: 16 21.152 1.958 0.990 0.542 0.933 0.667 CB 1.441 16 residues pruned to eliminate duplicates Z: 19 21.157 1.981 0.918 0.502 0.889 0.389 CB 1.473 19 residues pruned to eliminate duplicates Z: 21 17.754 1.914 0.775 0.471 0.850 0.500 CB 1.416 21 residues pruned to eliminate duplicates Z: 20 14.933 1.919 0.692 0.435 0.842 0.474 CB 1.340 20 residues pruned to eliminate duplicates Z: 38 26.079 1.978 0.743 0.437 0.946 0.459 CB 1.404 38 residues pruned to eliminate duplicates Z: 36 23.797 2.043 0.729 0.457 0.800 0.486 CB 1.487 36 residues pruned to eliminate duplicates Z: 22 15.683 1.842 0.817 0.419 0.857 0.524 CB 1.297 22 residues pruned to eliminate duplicates Z: 42 24.780 1.982 0.697 0.499 0.854 0.561 CB 1.349 42 residues pruned to eliminate duplicates Z: 43 26.119 1.946 0.737 0.528 0.905 0.595 CB 1.281 43 residues pruned to eliminate duplicates Z: 20 19.763 1.874 0.963 0.477 0.895 0.421 CB 1.410 20 residues pruned to eliminate duplicates Z: 22 21.791 1.990 0.613 0.664 0.952 0.571 CB 1.337 22 residues pruned to eliminate duplicates Z: 31 15.984 1.755 0.581 0.517 0.867 0.500 CB 1.194 31 residues pruned to eliminate duplicates Z: 23 14.459 1.945 0.384 0.592 0.818 0.636 CB 1.282 23 residues pruned to eliminate duplicates Z: 20 9.846 1.891 0.384 0.423 0.842 0.579 CB 1.110 16 residues pruned to eliminate duplicates Z: 15 21.621 2.129 0.512 0.756 0.929 0.786 CA 1.538 15 residues pruned to eliminate duplicates Z: 22 25.323 2.021 0.881 0.645 0.952 0.619 CB 1.333 22 residues pruned to eliminate duplicates Z: 13 21.413 2.053 0.592 0.874 1.000 0.833 CA 1.376 13 residues pruned to eliminate duplicates Z: 24 19.316 1.952 0.677 0.598 0.913 0.739 CB 1.228 24 residues pruned to eliminate duplicates Z: 21 22.449 2.013 0.620 0.662 0.950 0.750 CB 1.394 21 residues pruned to eliminate duplicates Z: 12 20.605 2.120 0.531 0.849 1.000 0.818 CA 1.419 12 residues pruned to eliminate duplicates Z: 23 23.832 1.998 0.761 0.644 0.955 0.682 CB 1.322 22 residues pruned to eliminate duplicates Z: 13 20.028 2.118 0.446 0.864 1.000 0.750 CA 1.384 13 residues pruned to eliminate duplicates Z: 22 23.168 2.019 0.632 0.671 1.000 0.762 CB 1.309 22 residues pruned to eliminate duplicates Z: 23 20.543 1.992 0.763 0.636 0.864 0.773 CB 1.272 23 residues pruned to eliminate duplicates Z: 23 24.357 1.991 0.925 0.639 0.955 0.727 CB 1.247 23 residues pruned to eliminate duplicates Z: 13 26.039 2.124 0.912 0.857 1.000 0.583 CA 1.364 13 residues pruned to eliminate duplicates Z: 22 25.200 2.044 0.756 0.662 1.000 0.667 CB 1.319 22 residues pruned to eliminate duplicates Z: 30 17.883 1.796 0.623 0.495 0.966 0.690 CB 1.185 30 residues pruned to eliminate duplicates Z: 7 5.993 1.822 0.717 0.246 1.000 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 12 17.792 1.895 0.702 0.685 1.000 0.455 CA 1.404 12 residues pruned to eliminate duplicates Z: 19 23.864 2.126 0.780 0.543 0.889 0.389 CA 1.604 20 residues pruned to eliminate duplicates Z: 8 25.255 2.137 0.909 0.906 1.000 0.714 CA 1.664 8 residues pruned to eliminate duplicates Z: 20 22.937 2.104 0.749 0.510 0.895 0.421 CA 1.583 20 residues pruned to eliminate duplicates Z: 64 48.036 2.198 0.904 0.528 0.889 0.524 CB 1.583 64 residues pruned to eliminate duplicates Z: 10 15.708 1.875 0.703 0.711 1.000 0.222 CA 1.353 10 residues pruned to eliminate duplicates Z: 20 23.240 2.096 0.647 0.553 0.947 0.368 CA 1.548 19 residues pruned to eliminate duplicates Z: 10 11.690 1.716 0.574 0.700 0.889 0.111 CA 1.353 10 residues pruned to eliminate duplicates Z: 19 24.729 2.262 0.790 0.513 0.944 0.556 CA 1.504 19 residues pruned to eliminate duplicates Z: 18 24.400 2.311 0.765 0.528 0.941 0.471 CA 1.500 18 residues pruned to eliminate duplicates Z: 19 23.824 2.262 0.776 0.518 0.889 0.556 CA 1.544 19 residues pruned to eliminate duplicates Z: 20 22.101 2.207 0.778 0.481 0.895 0.684 CA 1.473 20 residues pruned to eliminate duplicates Z: 7 6.496 1.657 0.763 0.498 1.000 0.500 CA 0.909 7 residues pruned to eliminate duplicates Z: 18 20.211 2.304 0.707 0.502 0.824 0.588 CA 1.510 18 residues pruned to eliminate duplicates Z: 18 24.236 2.303 0.710 0.529 1.000 0.647 CA 1.451 18 residues pruned to eliminate duplicates Z: 66 55.215 2.321 0.780 0.526 0.954 0.615 CA 1.694 68 residues pruned to eliminate duplicates Z: 10 17.942 2.172 0.729 0.741 1.000 0.667 CA 1.283 10 residues pruned to eliminate duplicates Z: 19 21.380 2.209 0.676 0.507 0.944 0.611 CA 1.432 19 residues pruned to eliminate duplicates Z: 18 26.332 2.304 0.709 0.553 1.000 0.588 CA 1.540 18 residues pruned to eliminate duplicates Z: 10 15.772 2.139 0.705 0.806 0.889 0.556 CA 1.241 10 residues pruned to eliminate duplicates Z: 36 33.509 2.242 0.898 0.487 0.886 0.600 CA 1.523 36 residues pruned to eliminate duplicates Z: 12 17.715 2.075 0.978 0.655 1.000 0.455 CA 1.127 12 residues pruned to eliminate duplicates Z: 20 22.998 2.148 0.820 0.510 0.895 0.474 CA 1.494 20 residues pruned to eliminate duplicates Z: 18 24.936 2.258 0.912 0.468 0.941 0.294 CA 1.538 19 residues pruned to eliminate duplicates Z: 6 3.314 1.467 0.985 0.263 0.800 0.600 CA 0.834 6 residues pruned to eliminate duplicates Z: 50 43.918 2.337 0.927 0.472 0.857 0.510 CA 1.671 50 residues pruned to eliminate duplicates Z: 91 66.345 2.292 0.879 0.512 0.944 0.678 CA 1.699 91 residues pruned to eliminate duplicates Z: 49 40.534 2.325 0.791 0.482 0.875 0.521 CA 1.635 49 residues pruned to eliminate duplicates Z: 89 56.384 2.241 0.763 0.495 0.920 0.591 CA 1.660 89 residues pruned to eliminate duplicates Z: 23 22.042 2.172 0.956 0.375 0.818 0.500 CA 1.546 23 residues pruned to eliminate duplicates Z: 32 39.022 2.387 0.733 0.546 0.935 0.710 CA 1.732 32 residues pruned to eliminate duplicates Z: 88 60.142 2.285 0.805 0.515 0.920 0.644 CA 1.675 88 residues pruned to eliminate duplicates Z: 129 66.887 2.215 0.739 0.515 0.930 0.617 CB 1.626 129 residues pruned to eliminate duplicates Z: 50 46.027 2.331 0.796 0.525 0.918 0.653 CA 1.669 50 residues pruned to eliminate duplicates Z: 93 67.960 2.296 0.852 0.518 0.957 0.620 CA 1.711 93 residues pruned to eliminate duplicates Z: 141 68.177 2.223 0.782 0.493 0.900 0.614 CB 1.628 141 residues pruned to eliminate duplicates Z: 69 56.779 2.312 0.775 0.541 0.941 0.632 CA 1.713 69 residues pruned to eliminate duplicates Z: 68 62.140 2.311 0.916 0.542 0.955 0.597 CA 1.723 68 residues pruned to eliminate duplicates Z: 54 38.187 2.263 0.682 0.481 0.849 0.604 CA 1.654 54 residues pruned to eliminate duplicates Z: 51 47.017 2.347 0.805 0.523 0.920 0.580 CA 1.667 51 residues pruned to eliminate duplicates Z: 118 72.893 2.288 0.850 0.509 0.932 0.658 CB 1.694 118 residues pruned to eliminate duplicates Z: 14 28.431 2.411 0.533 0.671 1.000 0.769 CA 1.822 14 residues pruned to eliminate duplicates Z: 11 18.746 2.367 0.453 0.563 1.000 0.700 CA 1.622 11 residues pruned to eliminate duplicates Z: 11 19.477 2.375 0.510 0.575 1.000 0.800 CA 1.599 11 residues pruned to eliminate duplicates Z: 123 67.658 2.208 0.786 0.533 0.943 0.648 CA 1.595 123 residues pruned to eliminate duplicates Z: 28 24.851 2.212 0.628 0.413 0.926 0.593 CB 1.570 28 residues pruned to eliminate duplicates Z: 10 20.226 2.363 0.681 0.521 1.000 0.889 CA 1.663 10 residues pruned to eliminate duplicates Z: 24 24.536 2.170 0.834 0.453 0.913 0.696 CB 1.477 24 residues pruned to eliminate duplicates Z: 53 47.186 2.264 0.751 0.576 0.942 0.712 CA 1.628 53 residues pruned to eliminate duplicates Z: 67 52.732 2.273 0.767 0.524 0.955 0.697 CA 1.653 67 residues pruned to eliminate duplicates Z: 69 51.397 2.248 0.774 0.509 0.926 0.618 CA 1.672 69 residues pruned to eliminate duplicates Z: 57 47.717 2.212 0.723 0.550 0.911 0.625 CA 1.749 57 residues pruned to eliminate duplicates Z: 52 44.218 2.226 0.753 0.536 0.941 0.627 CA 1.627 52 residues pruned to eliminate duplicates Z: 31 45.268 2.382 0.802 0.621 1.000 0.733 CA 1.717 31 residues pruned to eliminate duplicates Z: 76 61.098 2.298 0.808 0.542 0.960 0.667 CA 1.698 76 residues pruned to eliminate duplicates Z: 77 62.753 2.281 0.898 0.521 0.947 0.658 CA 1.718 77 residues pruned to eliminate duplicates Z: 70 53.600 2.246 0.790 0.549 0.928 0.696 CA 1.651 70 residues pruned to eliminate duplicates Z: 79 57.295 2.265 0.756 0.503 0.936 0.577 CA 1.737 79 residues pruned to eliminate duplicates Z: 68 51.339 2.220 0.799 0.499 0.940 0.597 CA 1.671 68 residues pruned to eliminate duplicates Z: 52 52.429 2.298 0.748 0.583 0.980 0.569 CA 1.721 52 residues pruned to eliminate duplicates Z: 124 61.885 2.196 0.780 0.498 0.886 0.545 CB 1.614 124 residues pruned to eliminate duplicates Z: 56 48.546 2.218 0.855 0.531 0.909 0.709 CA 1.697 56 residues pruned to eliminate duplicates Z: 52 40.786 2.161 0.790 0.459 0.941 0.529 CA 1.636 52 residues pruned to eliminate duplicates Z: 48 51.243 2.357 0.911 0.562 0.894 0.702 CA 1.749 48 residues pruned to eliminate duplicates Z: 58 48.507 2.215 0.774 0.538 0.965 0.667 CA 1.631 58 residues pruned to eliminate duplicates Z: 31 42.189 2.378 0.737 0.609 0.967 0.733 CA 1.739 31 residues pruned to eliminate duplicates Z: 67 56.916 2.255 0.892 0.519 0.970 0.621 CA 1.662 67 residues pruned to eliminate duplicates Z: 55 51.709 2.207 0.788 0.554 1.000 0.648 CB 1.692 55 residues pruned to eliminate duplicates Z: 55 47.484 2.259 0.713 0.532 0.944 0.593 CA 1.712 55 residues pruned to eliminate duplicates Z: 59 45.256 2.194 0.807 0.506 0.914 0.569 CA 1.630 59 residues pruned to eliminate duplicates Z: 53 50.046 2.266 0.708 0.544 1.000 0.731 CA 1.718 53 residues pruned to eliminate duplicates Z: 22 23.826 2.132 0.677 0.492 0.952 0.667 CB 1.539 22 residues pruned to eliminate duplicates Z: 53 51.570 2.265 0.940 0.579 0.904 0.654 CA 1.669 53 residues pruned to eliminate duplicates Z: 69 51.129 2.195 0.955 0.488 0.956 0.662 CB 1.531 69 residues pruned to eliminate duplicates Z: 58 43.724 2.186 0.837 0.451 0.930 0.632 CA 1.632 58 residues pruned to eliminate duplicates Z: 53 46.743 2.278 0.684 0.551 0.923 0.673 CB 1.742 53 residues pruned to eliminate duplicates Z: 47 36.197 2.220 0.896 0.431 0.826 0.565 CA 1.649 47 residues pruned to eliminate duplicates Z: 45 43.998 2.244 0.970 0.497 0.886 0.591 CA 1.698 45 residues pruned to eliminate duplicates Z: 46 39.977 2.146 1.006 0.463 0.889 0.667 CA 1.617 46 residues pruned to eliminate duplicates Z: 20 27.261 2.193 0.932 0.510 0.947 0.737 CA 1.543 20 residues pruned to eliminate duplicates Z: 61 45.198 2.203 0.675 0.511 0.950 0.567 CB 1.647 61 residues pruned to eliminate duplicates Z: 21 27.097 2.157 0.949 0.526 0.900 0.700 CA 1.561 21 residues pruned to eliminate duplicates Z: 53 47.483 2.287 0.717 0.559 0.962 0.712 CA 1.646 53 residues pruned to eliminate duplicates Z: 44 39.315 2.207 0.920 0.449 0.953 0.605 CA 1.564 44 residues pruned to eliminate duplicates Z: 20 28.229 2.201 1.030 0.490 0.947 0.789 CA 1.546 20 residues pruned to eliminate duplicates Z: 33 30.097 2.170 1.130 0.422 0.844 0.594 CB 1.479 33 residues pruned to eliminate duplicates Z: 53 45.284 2.265 0.715 0.531 0.962 0.731 CA 1.631 53 residues pruned to eliminate duplicates Z: 90 53.890 2.201 0.815 0.467 0.933 0.640 CB 1.585 90 residues pruned to eliminate duplicates Z: 36 34.487 2.246 0.920 0.444 0.914 0.743 CA 1.567 36 residues pruned to eliminate duplicates Z: 87 60.279 2.249 0.872 0.532 0.919 0.605 CB 1.629 89 residues pruned to eliminate duplicates Z: 8 7.368 1.764 0.539 0.362 0.857 0.429 O 1.387 8 residues pruned to eliminate duplicates Z: 78 49.271 2.162 0.859 0.518 0.896 0.571 CB 1.532 78 residues pruned to eliminate duplicates Z: 27 27.724 2.125 1.075 0.398 0.885 0.577 CB 1.552 27 residues pruned to eliminate duplicates Z: 51 49.174 2.260 1.050 0.486 0.920 0.620 CA 1.655 51 residues pruned to eliminate duplicates Z: 78 51.797 2.160 0.836 0.529 0.935 0.649 CB 1.547 78 residues pruned to eliminate duplicates Z: 16 19.351 2.142 1.112 0.381 0.733 0.467 CA 1.710 16 residues pruned to eliminate duplicates Z: 33 38.975 2.267 1.016 0.503 0.906 0.562 CA 1.658 33 residues pruned to eliminate duplicates Z: 40 31.451 2.226 0.830 0.366 0.872 0.615 CA 1.638 40 residues pruned to eliminate duplicates Z: 36 35.881 2.227 0.949 0.492 0.857 0.629 CB 1.644 36 residues pruned to eliminate duplicates Z: 37 41.654 2.237 1.009 0.508 0.917 0.611 CB 1.671 37 residues pruned to eliminate duplicates Z: 92 69.675 2.298 0.977 0.514 0.912 0.593 CB 1.738 92 residues pruned to eliminate duplicates Z: 29 47.782 2.339 1.171 0.536 0.964 0.679 CB 1.780 29 residues pruned to eliminate duplicates Z: 58 51.372 2.261 1.047 0.470 0.912 0.614 CB 1.660 58 residues pruned to eliminate duplicates Z: 86 69.123 2.325 0.908 0.522 0.929 0.635 CA 1.779 86 residues pruned to eliminate duplicates Z: 30 38.420 2.253 1.063 0.515 0.931 0.655 CA 1.625 30 residues pruned to eliminate duplicates Z: 26 31.118 2.245 1.029 0.440 0.920 0.560 CA 1.580 26 residues pruned to eliminate duplicates Z: 56 44.102 2.192 0.810 0.550 0.909 0.600 CB 1.571 55 residues pruned to eliminate duplicates Z: 6 8.003 1.929 1.131 0.242 0.800 0.400 CA 1.466 6 residues pruned to eliminate duplicates Z: 28 30.990 2.189 1.091 0.432 0.852 0.593 CB 1.642 28 residues pruned to eliminate duplicates Z: 45 35.083 2.202 0.872 0.380 0.886 0.432 CB 1.646 45 residues pruned to eliminate duplicates Z: 59 47.972 2.200 0.986 0.474 0.931 0.638 CA 1.590 59 residues pruned to eliminate duplicates Z: 123 73.140 2.236 0.852 0.542 0.918 0.648 CB 1.671 123 residues pruned to eliminate duplicates Z: 90 54.232 2.187 0.861 0.521 0.888 0.629 CB 1.559 90 residues pruned to eliminate duplicates Z: 60 52.601 2.238 0.948 0.482 0.932 0.644 CB 1.715 60 residues pruned to eliminate duplicates Z: 28 45.867 2.317 1.255 0.558 0.926 0.667 CA 1.725 28 residues pruned to eliminate duplicates Z: 89 61.305 2.227 0.912 0.528 0.932 0.659 CB 1.602 89 residues pruned to eliminate duplicates Z: 88 66.013 2.283 0.956 0.494 0.931 0.552 CA 1.712 88 residues pruned to eliminate duplicates Z: 56 47.922 2.243 1.015 0.449 0.909 0.655 CA 1.656 56 residues pruned to eliminate duplicates Z: 72 51.445 2.205 0.884 0.462 0.930 0.606 CB 1.643 72 residues pruned to eliminate duplicates Z: 56 52.482 2.304 0.995 0.468 0.927 0.691 CA 1.714 56 residues pruned to eliminate duplicates Z: 43 27.537 2.109 0.560 0.491 0.905 0.524 CB 1.441 43 residues pruned to eliminate duplicates Z: 98 69.968 2.287 0.953 0.510 0.907 0.577 CB 1.737 98 residues pruned to eliminate duplicates Z: 87 58.381 2.200 0.915 0.504 0.930 0.605 CB 1.600 87 residues pruned to eliminate duplicates Z: 56 48.456 2.267 0.966 0.433 0.927 0.618 CA 1.694 56 residues pruned to eliminate duplicates Z: 99 80.134 2.294 1.038 0.549 0.949 0.653 CB 1.739 99 residues pruned to eliminate duplicates Z: 20 17.583 2.170 0.555 0.428 0.842 0.474 CB 1.529 20 residues pruned to eliminate duplicates Z: 72 45.327 2.182 0.813 0.488 0.887 0.549 CB 1.552 72 residues pruned to eliminate duplicates Z: 41 27.952 2.113 0.622 0.545 0.875 0.650 CB 1.411 40 residues pruned to eliminate duplicates Z: 6 5.934 1.920 0.642 0.283 0.800 0.600 CA 1.344 6 residues pruned to eliminate duplicates Z: 44 29.731 2.089 0.711 0.538 0.884 0.628 CB 1.382 44 residues pruned to eliminate duplicates Z: 72 47.797 2.191 0.824 0.510 0.915 0.676 CB 1.535 72 residues pruned to eliminate duplicates Z: 16 23.150 2.093 1.075 0.549 0.933 0.400 CB 1.406 16 residues pruned to eliminate duplicates Z: 67 52.321 2.224 0.890 0.548 0.924 0.621 CB 1.582 69 residues pruned to eliminate duplicates Z: 15 26.626 2.111 0.762 0.771 1.000 0.571 CB 1.506 16 residues pruned to eliminate duplicates Z: 13 23.083 2.192 0.574 0.781 1.000 0.833 CB 1.508 13 residues pruned to eliminate duplicates Z: 20 22.738 2.096 0.690 0.668 0.895 0.684 CB 1.409 20 residues pruned to eliminate duplicates Z: 25 21.657 1.949 0.740 0.619 0.875 0.583 CB 1.331 25 residues pruned to eliminate duplicates Z: 44 31.223 2.091 0.743 0.521 0.884 0.628 CB 1.448 44 residues pruned to eliminate duplicates Z: 45 27.344 1.982 0.725 0.488 0.886 0.568 CB 1.376 45 residues pruned to eliminate duplicates Z: 47 28.224 2.006 0.754 0.509 0.848 0.587 CB 1.383 47 residues pruned to eliminate duplicates Z: 39 32.527 2.103 0.864 0.583 0.868 0.553 CB 1.431 39 residues pruned to eliminate duplicates Z: 21 20.076 2.057 0.546 0.704 0.850 0.700 CB 1.379 21 residues pruned to eliminate duplicates Z: 37 32.832 2.068 0.898 0.599 0.917 0.583 CB 1.385 37 residues pruned to eliminate duplicates Z: 22 22.481 2.000 0.716 0.684 0.952 0.714 CB 1.267 22 residues pruned to eliminate duplicates Z: 70 46.844 2.151 0.856 0.535 0.870 0.580 CB 1.569 70 residues pruned to eliminate duplicates Z: 19 18.183 2.158 0.949 0.358 0.889 0.611 CB 1.336 19 residues pruned to eliminate duplicates Z: 48 45.109 2.223 0.822 0.559 0.957 0.638 CB 1.601 48 residues pruned to eliminate duplicates Z: 47 44.668 2.237 0.910 0.566 0.913 0.609 CB 1.583 47 residues pruned to eliminate duplicates Z: 48 45.484 2.190 0.894 0.564 0.936 0.617 CB 1.605 48 residues pruned to eliminate duplicates Z: 24 14.741 2.022 1.005 0.326 0.739 0.435 CB 1.241 24 residues pruned to eliminate duplicates Z: 67 47.547 2.197 0.809 0.546 0.909 0.606 CB 1.549 67 residues pruned to eliminate duplicates Z: 68 44.520 2.164 0.716 0.541 0.910 0.597 CA 1.545 68 residues pruned to eliminate duplicates Z: 48 47.268 2.219 0.940 0.584 0.936 0.617 CB 1.578 48 residues pruned to eliminate duplicates Z: 21 20.060 2.140 0.897 0.406 0.850 0.550 CB 1.435 21 residues pruned to eliminate duplicates Z: 47 45.488 2.256 0.864 0.596 0.913 0.652 CB 1.593 47 residues pruned to eliminate duplicates Z: 20 20.793 2.198 0.874 0.432 0.895 0.579 CB 1.388 20 residues pruned to eliminate duplicates Z: 34 21.207 2.087 0.785 0.370 0.818 0.515 CB 1.393 34 residues pruned to eliminate duplicates Z: 22 18.939 2.036 0.962 0.373 0.810 0.524 CB 1.464 22 residues pruned to eliminate duplicates Z: 48 44.558 2.225 0.891 0.580 0.915 0.638 CB 1.563 48 residues pruned to eliminate duplicates Z: 62 44.263 2.172 0.722 0.536 0.951 0.541 CB 1.538 61 residues pruned to eliminate duplicates Z: 6 3.041 1.500 0.928 0.187 0.800 0.600 CA 0.855 6 residues pruned to eliminate duplicates Z: 49 45.361 2.199 0.922 0.531 0.958 0.688 CA 1.568 49 residues pruned to eliminate duplicates Z: 30 42.146 2.287 0.902 0.637 0.931 0.655 CA 1.700 30 residues pruned to eliminate duplicates Z: 29 45.583 2.269 0.983 0.699 0.964 0.643 CA 1.656 29 residues pruned to eliminate duplicates Z: 47 44.666 2.227 0.855 0.543 0.978 0.609 CB 1.563 47 residues pruned to eliminate duplicates Z: 29 41.580 2.267 0.751 0.681 1.000 0.679 CA 1.677 29 residues pruned to eliminate duplicates Z: 47 46.209 2.220 0.869 0.534 1.000 0.674 CA 1.589 47 residues pruned to eliminate duplicates Z: 49 35.678 2.179 0.836 0.480 0.854 0.562 CA 1.537 49 residues pruned to eliminate duplicates Z: 46 39.716 2.152 0.932 0.529 0.911 0.622 CA 1.519 46 residues pruned to eliminate duplicates Z: 29 46.606 2.301 0.999 0.672 1.000 0.643 CA 1.633 29 residues pruned to eliminate duplicates Z: 31 43.465 2.243 0.919 0.657 1.000 0.500 CA 1.594 31 residues pruned to eliminate duplicates Z: 33 41.133 2.219 0.931 0.626 0.938 0.719 CA 1.608 33 residues pruned to eliminate duplicates Z: 65 54.700 2.249 0.945 0.536 0.922 0.672 CA 1.637 65 residues pruned to eliminate duplicates Z: 31 42.279 2.224 0.970 0.647 1.000 0.700 CA 1.536 31 residues pruned to eliminate duplicates Z: 31 39.631 2.244 0.811 0.641 0.967 0.667 CA 1.614 31 residues pruned to eliminate duplicates Z: 32 39.144 2.207 0.803 0.624 1.000 0.613 CA 1.572 32 residues pruned to eliminate duplicates Z: 33 41.995 2.201 0.948 0.625 0.969 0.562 CB 1.589 33 residues pruned to eliminate duplicates Z: 63 43.937 2.222 0.883 0.509 0.855 0.661 CA 1.547 63 residues pruned to eliminate duplicates Z: 14 11.103 1.911 0.872 0.371 0.769 0.385 CA 1.285 14 residues pruned to eliminate duplicates Z: 33 42.023 2.205 0.979 0.615 1.000 0.562 CB 1.526 33 residues pruned to eliminate duplicates Z: 30 39.761 2.263 0.935 0.648 0.931 0.690 CA 1.577 30 residues pruned to eliminate duplicates Z: 77 48.518 2.192 0.865 0.527 0.868 0.553 CB 1.527 76 residues pruned to eliminate duplicates Z: 23 36.811 2.336 0.786 0.842 0.909 0.727 CA 1.542 23 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 151 B: 158 CC for partial structure against native data = 44.56 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.808, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.830, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.836, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.837, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.838, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.837, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1651 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 369 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 30.644 2.336 0.227 0.917 1.000 0.864 CA 1.608 B: 23 30.649 2.291 0.404 0.897 0.955 0.773 CA 1.524 24 residues pruned to eliminate duplicates C: 23 36.341 2.326 0.473 0.906 1.000 0.955 CA 1.608 22 residues pruned to eliminate duplicates D: 23 33.631 2.307 0.397 0.920 1.000 0.909 CA 1.567 23 residues pruned to eliminate duplicates E: 25 45.120 2.251 0.757 0.927 1.000 0.625 CA 1.631 23 residues pruned to eliminate duplicates F: 23 32.913 2.240 0.460 0.930 1.000 0.909 CA 1.501 23 residues pruned to eliminate duplicates G: 23 39.314 2.334 0.509 0.897 1.000 0.727 CA 1.703 23 residues pruned to eliminate duplicates H: 23 44.763 2.290 0.725 0.920 0.955 0.682 CB 1.782 23 residues pruned to eliminate duplicates I: 22 52.925 2.407 0.883 0.916 1.000 0.619 CA 1.800 25 residues pruned to eliminate duplicates J: 23 37.743 2.192 0.831 0.898 1.000 0.773 CA 1.435 K: 53 49.220 2.267 0.786 0.548 0.942 0.673 CB 1.707 28 residues pruned to eliminate duplicates L: 118 83.194 2.285 0.952 0.552 0.957 0.598 CB 1.713 47 residues pruned to eliminate duplicates M: 31 36.341 2.152 1.036 0.536 0.900 0.633 CA 1.625 N: 68 54.352 2.213 0.971 0.510 0.910 0.582 CA 1.655 50 residues pruned to eliminate duplicates O: 23 40.617 2.302 0.563 0.936 1.000 0.818 CA 1.676 23 residues pruned to eliminate duplicates P: 32 38.419 2.163 1.232 0.555 0.903 0.710 CA 1.499 32 residues pruned to eliminate duplicates Q: 31 36.866 2.314 0.664 0.637 1.000 0.833 CA 1.537 31 residues pruned to eliminate duplicates R: 47 41.147 2.051 1.081 0.508 0.935 0.696 CB 1.508 29 residues pruned to eliminate duplicates S: 23 37.477 2.241 0.663 0.936 1.000 0.909 CA 1.492 23 residues pruned to eliminate duplicates T: 21 27.976 2.293 0.263 0.917 1.000 0.750 CA 1.525 21 residues pruned to eliminate duplicates U: 68 61.010 2.301 0.896 0.527 0.955 0.612 CA 1.741 67 residues pruned to eliminate duplicates V: 23 34.477 2.201 0.647 0.911 1.000 0.818 CA 1.438 23 residues pruned to eliminate duplicates W: 24 41.596 2.280 0.728 0.908 0.957 0.652 CA 1.635 24 residues pruned to eliminate duplicates X: 23 35.334 2.200 0.639 0.910 1.000 0.773 CA 1.481 23 residues pruned to eliminate duplicates Y: 23 40.334 2.318 0.607 0.894 0.955 0.727 CA 1.734 23 residues pruned to eliminate duplicates Z: 23 32.939 2.192 0.644 0.929 0.955 0.909 CA 1.429 23 residues pruned to eliminate duplicates Z: 49 39.960 2.244 0.709 0.565 0.896 0.625 CB 1.577 27 residues pruned to eliminate duplicates Z: 46 52.687 2.197 1.140 0.549 0.978 0.711 CB 1.629 30 residues pruned to eliminate duplicates Z: 23 48.125 2.287 0.931 0.904 0.955 0.591 CA 1.734 23 residues pruned to eliminate duplicates Z: 22 25.706 2.030 0.878 0.557 0.952 0.619 CB 1.462 22 residues pruned to eliminate duplicates Z: 10 20.067 2.122 0.800 0.777 1.000 0.556 CA 1.372 Z: 29 34.860 2.194 0.973 0.495 0.964 0.679 CA 1.586 29 residues pruned to eliminate duplicates Z: 8 12.302 2.325 0.241 0.876 1.000 0.857 CA 1.171 8 residues pruned to eliminate duplicates Z: 48 48.805 2.149 1.081 0.568 0.936 0.787 CA 1.592 48 residues pruned to eliminate duplicates Z: 88 57.572 2.210 0.900 0.506 0.897 0.598 CB 1.630 88 residues pruned to eliminate duplicates Z: 67 51.967 2.313 0.754 0.529 0.955 0.636 CA 1.605 58 residues pruned to eliminate duplicates Z: 25 39.103 2.230 0.682 0.923 0.958 0.750 CA 1.560 25 residues pruned to eliminate duplicates Z: 53 51.671 2.236 0.903 0.570 0.923 0.596 CA 1.704 53 residues pruned to eliminate duplicates Z: 121 76.143 2.247 0.910 0.548 0.917 0.633 CA 1.687 121 residues pruned to eliminate duplicates Z: 18 21.691 2.188 0.919 0.447 0.941 0.765 CA 1.407 18 residues pruned to eliminate duplicates Z: 23 37.040 2.340 0.471 0.921 1.000 0.818 CA 1.614 23 residues pruned to eliminate duplicates Z: 10 18.155 2.129 0.651 0.806 1.000 0.556 CA 1.318 10 residues pruned to eliminate duplicates Z: 10 16.174 2.112 0.598 0.830 0.889 0.667 CA 1.351 10 residues pruned to eliminate duplicates Z: 71 49.075 2.171 0.844 0.497 0.929 0.671 CB 1.583 71 residues pruned to eliminate duplicates Z: 31 37.530 2.248 0.727 0.668 0.933 0.700 CA 1.619 25 residues pruned to eliminate duplicates Z: 43 40.064 2.147 0.930 0.514 0.952 0.690 CA 1.545 43 residues pruned to eliminate duplicates Z: 10 14.479 2.107 0.391 0.874 0.889 0.778 CB 1.349 10 residues pruned to eliminate duplicates Z: 19 26.818 2.266 0.732 0.567 0.944 0.611 CA 1.597 19 residues pruned to eliminate duplicates Z: 23 28.282 2.198 0.482 0.916 1.000 0.864 CA 1.308 23 residues pruned to eliminate duplicates Z: 119 76.887 2.254 0.913 0.561 0.932 0.669 CB 1.659 119 residues pruned to eliminate duplicates Z: 12 29.766 2.163 1.039 0.923 1.000 0.818 CB 1.430 14 residues pruned to eliminate duplicates Z: 21 22.237 2.055 0.610 0.546 0.900 0.550 CA 1.597 Z: 31 32.922 2.121 0.849 0.545 0.967 0.733 CA 1.518 31 residues pruned to eliminate duplicates Z: 24 43.508 2.174 0.970 0.915 0.957 0.783 CA 1.565 24 residues pruned to eliminate duplicates Z: 33 29.346 2.059 0.845 0.391 0.906 0.562 CA 1.691 33 residues pruned to eliminate duplicates Z: 10 14.065 1.903 0.761 0.756 0.889 0.667 CA 1.253 10 residues pruned to eliminate duplicates Z: 57 47.666 2.226 0.785 0.563 0.929 0.661 CA 1.624 57 residues pruned to eliminate duplicates Z: 12 20.831 2.208 0.706 0.920 0.909 0.818 CB 1.292 12 residues pruned to eliminate duplicates Z: 112 67.972 2.223 0.852 0.495 0.955 0.658 CB 1.649 163 residues pruned to eliminate duplicates Z: 31 36.996 2.153 1.121 0.559 0.933 0.633 CA 1.496 31 residues pruned to eliminate duplicates Z: 23 42.006 2.304 0.650 0.905 1.000 0.727 CA 1.677 23 residues pruned to eliminate duplicates Z: 38 31.077 2.101 0.879 0.488 0.865 0.514 CB 1.515 21 residues pruned to eliminate duplicates Z: 35 31.865 2.055 0.888 0.614 0.882 0.676 CB 1.432 35 residues pruned to eliminate duplicates Z: 23 47.147 2.239 0.932 0.930 1.000 0.818 CA 1.625 Z: 24 33.914 2.289 1.059 0.461 0.913 0.522 CA 1.711 24 residues pruned to eliminate duplicates Z: 41 27.491 2.000 0.832 0.419 0.850 0.600 CB 1.518 41 residues pruned to eliminate duplicates Z: 12 12.269 2.008 0.680 0.542 0.818 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 11 17.189 1.947 0.813 0.894 1.000 0.400 CB 1.105 Z: 25 42.717 2.222 0.696 0.924 1.000 0.625 CA 1.625 25 residues pruned to eliminate duplicates Z: 21 24.098 2.046 0.912 0.519 0.900 0.650 CA 1.502 21 residues pruned to eliminate duplicates Z: 22 43.425 2.286 1.075 0.894 0.952 0.619 CA 1.504 21 residues pruned to eliminate duplicates Z: 44 20.641 1.950 0.832 0.271 0.837 0.465 CB 1.365 44 residues pruned to eliminate duplicates Z: 98 64.640 2.207 0.904 0.562 0.918 0.649 CB 1.603 98 residues pruned to eliminate duplicates Z: 48 45.984 2.287 0.820 0.579 0.915 0.660 CB 1.633 45 residues pruned to eliminate duplicates Z: 13 21.662 2.038 0.949 0.823 0.917 0.583 CB 1.298 13 residues pruned to eliminate duplicates Z: 14 11.563 1.900 0.704 0.437 0.846 0.462 CB 1.250 Z: 13 29.272 2.076 1.035 0.867 1.000 0.750 CA 1.464 13 residues pruned to eliminate duplicates Z: 43 46.338 2.247 0.879 0.566 0.952 0.619 CA 1.668 43 residues pruned to eliminate duplicates Z: 34 22.799 2.097 0.671 0.430 0.879 0.636 CB 1.385 34 residues pruned to eliminate duplicates Z: 25 33.802 2.291 1.184 0.471 0.917 0.667 CA 1.549 25 residues pruned to eliminate duplicates Z: 53 39.620 2.181 0.924 0.445 0.923 0.615 CB 1.501 53 residues pruned to eliminate duplicates Z: 13 22.573 2.076 0.737 0.827 1.000 0.583 CA 1.362 11 residues pruned to eliminate duplicates Z: 8 6.599 1.997 0.624 0.623 0.857 0.714 CB 0.799 Z: 23 38.785 2.237 0.836 0.935 0.955 0.818 CA 1.470 23 residues pruned to eliminate duplicates Z: 43 25.969 1.965 0.666 0.511 0.905 0.643 CB 1.338 31 residues pruned to eliminate duplicates Z: 16 11.572 1.988 0.641 0.281 0.800 0.600 CA 1.467 16 residues pruned to eliminate duplicates Z: 13 19.421 1.984 0.513 0.883 1.000 0.667 CA 1.350 13 residues pruned to eliminate duplicates Z: 8 12.356 2.090 0.374 0.803 1.000 0.714 CA 1.249 8 residues pruned to eliminate duplicates Z: 10 12.122 2.021 0.495 0.842 0.889 0.444 CB 1.121 10 residues pruned to eliminate duplicates Z: 22 36.924 2.284 0.641 0.914 1.000 0.810 CA 1.521 22 residues pruned to eliminate duplicates Z: 22 38.975 2.298 0.889 0.874 0.952 0.714 CA 1.497 22 residues pruned to eliminate duplicates Z: 12 22.176 2.092 0.632 0.903 1.000 0.636 CB 1.396 12 residues pruned to eliminate duplicates Z: 14 22.252 2.121 0.938 0.487 1.000 0.769 CA 1.521 14 residues pruned to eliminate duplicates Z: 47 47.048 2.307 0.872 0.564 0.935 0.587 CB 1.615 45 residues pruned to eliminate duplicates Z: 70 55.574 2.273 0.782 0.550 0.928 0.609 CA 1.696 70 residues pruned to eliminate duplicates Z: 43 43.363 2.262 0.956 0.471 0.929 0.619 CB 1.678 43 residues pruned to eliminate duplicates Z: 19 15.866 1.863 0.688 0.498 0.889 0.778 CB 1.340 19 residues pruned to eliminate duplicates Z: 22 43.525 2.260 0.889 0.924 1.000 0.857 CA 1.562 25 residues pruned to eliminate duplicates Z: 10 16.389 2.081 0.557 0.864 1.000 0.778 CB 1.236 10 residues pruned to eliminate duplicates Z: 116 77.696 2.265 0.891 0.574 0.930 0.626 CB 1.693 116 residues pruned to eliminate duplicates Z: 45 40.537 2.154 0.955 0.468 0.909 0.705 CA 1.650 45 residues pruned to eliminate duplicates Z: 10 13.982 1.887 0.584 0.770 1.000 0.556 CA 1.227 10 residues pruned to eliminate duplicates Z: 34 31.677 2.047 0.859 0.590 0.909 0.606 CB 1.462 34 residues pruned to eliminate duplicates Z: 13 19.943 2.080 0.541 0.850 1.000 0.583 CA 1.330 13 residues pruned to eliminate duplicates Z: 14 18.784 1.906 0.620 0.823 1.000 0.769 CA 1.275 14 residues pruned to eliminate duplicates Z: 8 10.311 1.830 0.680 0.772 1.000 1.000 CB 0.997 8 residues pruned to eliminate duplicates Z: 38 28.607 2.151 0.763 0.427 0.865 0.595 CA 1.547 38 residues pruned to eliminate duplicates Z: 15 17.143 1.952 0.838 0.542 0.929 0.643 CA 1.319 15 residues pruned to eliminate duplicates Z: 10 14.829 1.871 0.640 0.775 1.000 0.667 CA 1.264 10 residues pruned to eliminate duplicates Z: 19 20.275 2.246 0.571 0.535 0.833 0.611 CA 1.571 19 residues pruned to eliminate duplicates Z: 68 36.167 2.028 0.672 0.523 0.881 0.612 CB 1.446 68 residues pruned to eliminate duplicates Z: 22 28.972 2.122 0.954 0.517 0.952 0.524 CA 1.575 22 residues pruned to eliminate duplicates Z: 22 23.995 2.123 0.730 0.489 0.857 0.667 CA 1.682 22 residues pruned to eliminate duplicates Z: 43 43.113 2.205 0.824 0.567 0.929 0.643 CA 1.670 43 residues pruned to eliminate duplicates Z: 20 20.410 2.296 0.036 0.921 1.000 0.842 CA 1.385 20 residues pruned to eliminate duplicates Z: 25 25.976 2.166 1.038 0.434 0.833 0.625 CA 1.543 25 residues pruned to eliminate duplicates Z: 68 55.557 2.271 0.743 0.568 0.955 0.687 CA 1.681 68 residues pruned to eliminate duplicates Z: 11 15.486 1.733 0.692 0.809 1.000 0.500 CA 1.276 11 residues pruned to eliminate duplicates Z: 11 10.191 1.773 0.443 0.729 0.900 0.700 CA 1.138 11 residues pruned to eliminate duplicates Z: 9 16.486 1.902 0.572 0.844 1.000 0.625 CA 1.451 9 residues pruned to eliminate duplicates Z: 70 58.427 2.219 1.039 0.491 0.928 0.681 CB 1.690 70 residues pruned to eliminate duplicates Z: 31 24.545 2.036 0.775 0.557 0.833 0.600 CB 1.408 31 residues pruned to eliminate duplicates Z: 10 8.517 2.055 0.517 0.406 0.778 0.444 CA 1.292 10 residues pruned to eliminate duplicates Z: 27 36.143 2.136 0.994 0.574 0.962 0.692 CA 1.611 27 residues pruned to eliminate duplicates Z: 10 9.584 1.834 0.528 0.758 0.778 0.556 CA 1.166 10 residues pruned to eliminate duplicates Z: 23 42.133 2.246 0.855 0.920 1.000 0.636 CA 1.518 23 residues pruned to eliminate duplicates Z: 8 17.745 2.235 0.572 0.802 1.000 0.429 CA 1.466 8 residues pruned to eliminate duplicates Z: 23 45.293 2.230 0.827 0.931 1.000 0.727 CA 1.656 22 residues pruned to eliminate duplicates Z: 19 18.732 2.072 0.550 0.527 0.889 0.556 CA 1.506 19 residues pruned to eliminate duplicates Z: 28 40.322 2.190 1.206 0.594 0.926 0.704 CA 1.586 28 residues pruned to eliminate duplicates Z: 43 42.943 2.288 0.979 0.462 0.929 0.571 CB 1.638 43 residues pruned to eliminate duplicates Z: 36 31.064 2.210 0.684 0.484 0.886 0.571 CA 1.619 36 residues pruned to eliminate duplicates Z: 22 37.220 2.297 0.728 0.926 1.000 0.857 CA 1.435 22 residues pruned to eliminate duplicates Z: 67 42.616 2.155 0.818 0.499 0.894 0.530 CB 1.500 67 residues pruned to eliminate duplicates Z: 20 14.573 1.943 0.816 0.443 0.737 0.421 CB 1.364 20 residues pruned to eliminate duplicates Z: 6 4.180 1.752 0.101 0.776 0.800 0.600 CB 0.949 6 residues pruned to eliminate duplicates Z: 9 7.818 1.952 -0.144 0.659 1.000 0.875 CB 1.428 Z: 13 20.805 2.038 0.601 0.843 1.000 0.583 CA 1.371 13 residues pruned to eliminate duplicates Z: 26 27.554 2.032 0.908 0.447 0.920 0.680 CA 1.632 26 residues pruned to eliminate duplicates Z: 23 23.412 1.956 0.930 0.474 0.955 0.727 CB 1.422 23 residues pruned to eliminate duplicates Z: 18 11.283 1.802 0.202 0.525 0.882 0.706 CB 1.397 18 residues pruned to eliminate duplicates Z: 22 27.173 2.280 0.358 0.833 0.905 0.714 CA 1.588 22 residues pruned to eliminate duplicates Z: 7 5.692 1.870 -0.190 0.763 0.833 0.500 CB 1.458 7 residues pruned to eliminate duplicates Z: 11 29.828 2.230 0.959 0.906 1.000 0.600 CB 1.535 11 residues pruned to eliminate duplicates Z: 19 10.041 1.744 0.357 0.469 0.778 0.500 CB 1.327 19 residues pruned to eliminate duplicates Z: 71 52.813 2.225 0.937 0.529 0.914 0.629 CB 1.557 71 residues pruned to eliminate duplicates Z: 13 13.740 2.018 0.586 0.378 1.000 0.583 CA 1.412 13 residues pruned to eliminate duplicates Z: 30 17.369 1.825 0.570 0.472 0.828 0.483 CB 1.399 30 residues pruned to eliminate duplicates Z: 70 48.674 2.209 0.748 0.540 0.884 0.623 CB 1.651 70 residues pruned to eliminate duplicates Z: 31 18.423 1.857 0.725 0.468 0.867 0.567 CB 1.252 31 residues pruned to eliminate duplicates Z: 19 22.091 2.250 0.759 0.478 0.889 0.667 CA 1.512 19 residues pruned to eliminate duplicates Z: 6 10.699 2.217 0.559 0.731 0.800 0.600 CA 1.406 6 residues pruned to eliminate duplicates Z: 19 27.037 2.101 0.943 0.763 0.889 0.778 CB 1.391 19 residues pruned to eliminate duplicates Z: 10 16.120 1.863 0.753 0.772 1.000 0.556 CA 1.294 10 residues pruned to eliminate duplicates Z: 13 13.590 1.811 0.804 0.426 0.917 0.500 CB 1.414 13 residues pruned to eliminate duplicates Z: 70 50.898 2.194 0.852 0.551 0.899 0.638 CB 1.597 70 residues pruned to eliminate duplicates Z: 10 10.027 2.017 0.458 0.784 0.778 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 15 8.971 1.750 0.708 0.385 0.929 0.500 CB 0.975 15 residues pruned to eliminate duplicates Z: 8 7.007 1.578 0.667 0.323 0.857 0.714 CB 1.426 8 residues pruned to eliminate duplicates Z: 92 56.307 2.175 0.879 0.519 0.890 0.626 CB 1.593 156 residues pruned to eliminate duplicates Z: 20 22.059 2.098 0.776 0.517 0.895 0.684 CA 1.493 20 residues pruned to eliminate duplicates Z: 13 13.639 2.002 0.660 0.520 0.833 0.500 CB 1.393 13 residues pruned to eliminate duplicates Z: 29 38.996 2.179 1.244 0.556 0.893 0.714 CB 1.598 29 residues pruned to eliminate duplicates Z: 8 17.577 2.186 0.617 0.796 1.000 0.143 CA 1.450 Z: 16 14.398 2.055 0.567 0.479 0.867 0.533 CB 1.360 16 residues pruned to eliminate duplicates Z: 13 27.508 2.085 0.809 0.863 1.000 0.833 CB 1.545 13 residues pruned to eliminate duplicates Z: 9 7.595 1.960 0.516 0.332 0.875 0.625 CB 1.241 9 residues pruned to eliminate duplicates Z: 10 4.508 1.597 0.376 0.353 0.778 0.333 CB 1.031 Z: 16 9.523 1.797 0.720 0.548 0.800 0.600 CB 0.949 15 residues pruned to eliminate duplicates Z: 7 3.558 1.588 0.388 0.567 0.667 0.333 CA 0.927 7 residues pruned to eliminate duplicates Z: 20 23.811 2.058 0.651 0.706 0.947 0.737 CB 1.407 20 residues pruned to eliminate duplicates Z: 21 18.211 1.993 0.737 0.488 0.900 0.500 CA 1.322 21 residues pruned to eliminate duplicates Z: 82 75.791 2.270 1.059 0.575 0.963 0.654 CB 1.740 82 residues pruned to eliminate duplicates Z: 35 39.415 2.237 0.793 0.661 0.912 0.706 CB 1.593 35 residues pruned to eliminate duplicates Z: 57 38.580 2.070 0.885 0.505 0.875 0.589 CB 1.502 57 residues pruned to eliminate duplicates Z: 23 34.411 2.164 0.767 0.889 0.955 0.773 CA 1.447 Z: 11 11.712 1.963 0.223 0.866 0.900 0.800 CA 1.255 9 residues pruned to eliminate duplicates Z: 7 12.412 2.001 0.931 0.648 0.833 0.833 CB 1.371 Z: 24 35.438 2.170 0.607 0.906 1.000 0.696 CA 1.507 24 residues pruned to eliminate duplicates Z: 9 5.621 1.727 0.440 0.276 1.000 0.375 CB 1.029 9 residues pruned to eliminate duplicates Z: 7 8.864 1.818 0.639 0.660 0.833 0.667 CA 1.256 Z: 22 23.400 2.010 0.701 0.675 1.000 0.810 CB 1.270 22 residues pruned to eliminate duplicates Z: 21 31.637 2.251 0.628 0.905 0.950 0.800 CA 1.446 22 residues pruned to eliminate duplicates Z: 21 19.404 2.089 0.503 0.518 0.900 0.500 CA 1.508 21 residues pruned to eliminate duplicates Z: 20 18.019 1.954 0.875 0.474 0.895 0.526 CB 1.294 20 residues pruned to eliminate duplicates Z: 58 51.996 2.221 0.843 0.582 0.947 0.614 CA 1.641 58 residues pruned to eliminate duplicates Z: 24 17.174 1.854 0.587 0.506 0.870 0.391 CA 1.392 24 residues pruned to eliminate duplicates Z: 12 13.050 1.644 0.762 0.846 0.909 0.818 CA 1.110 12 residues pruned to eliminate duplicates Z: 13 22.379 2.020 0.792 0.847 0.917 0.750 CB 1.446 13 residues pruned to eliminate duplicates Z: 11 22.121 2.117 0.765 0.821 1.000 0.600 CA 1.417 11 residues pruned to eliminate duplicates Z: 8 6.898 1.729 0.409 0.703 0.857 0.857 CB 1.038 8 residues pruned to eliminate duplicates 6 1.295 1.760 -0.356 0.443 0.800 0.600 CB 0.677 ? Z: 9 11.369 2.072 0.473 0.400 0.875 0.375 CA 1.672 9 residues pruned to eliminate duplicates Z: 9 10.445 1.804 0.992 0.606 0.750 0.625 N 1.239 7 residues pruned to eliminate duplicates Z: 11 5.536 1.670 0.486 0.299 0.800 0.300 CB 1.103 11 residues pruned to eliminate duplicates Z: 12 15.788 2.105 0.411 0.847 1.000 0.727 CB 1.190 12 residues pruned to eliminate duplicates Z: 21 21.590 2.031 0.731 0.546 0.900 0.850 CA 1.458 21 residues pruned to eliminate duplicates Z: 75 52.583 2.194 0.973 0.528 0.892 0.581 CB 1.540 75 residues pruned to eliminate duplicates Z: 8 8.108 1.839 0.558 0.598 0.714 0.714 CA 1.364 Z: 9 17.741 2.106 0.769 0.544 0.875 0.750 CB 1.843 9 residues pruned to eliminate duplicates Z: 68 47.680 2.202 0.796 0.529 0.910 0.597 CB 1.572 90 residues pruned to eliminate duplicates Z: 19 18.975 2.104 0.476 0.541 0.944 0.556 CA 1.465 19 residues pruned to eliminate duplicates Z: 51 52.507 2.287 0.912 0.558 0.920 0.580 CB 1.743 51 residues pruned to eliminate duplicates Z: 7 3.379 1.720 0.141 0.457 0.833 0.500 CB 0.881 Z: 18 19.709 2.224 0.529 0.534 1.000 0.471 CA 1.360 10 residues pruned to eliminate duplicates Z: 9 7.397 1.836 0.321 0.411 0.875 0.750 CA 1.353 Z: 7 8.175 1.857 0.702 0.557 0.833 0.500 CA 1.199 7 residues pruned to eliminate duplicates Z: 18 24.685 2.042 0.789 0.615 0.941 0.706 CB 1.563 18 residues pruned to eliminate duplicates Z: 8 4.473 1.648 -0.060 0.543 0.714 0.571 CB 1.465 Z: 23 29.986 2.136 0.565 0.874 1.000 0.773 CA 1.392 Z: 57 48.752 2.228 0.852 0.542 0.929 0.607 CB 1.631 57 residues pruned to eliminate duplicates Z: 19 23.182 2.243 0.711 0.520 0.944 0.611 CA 1.477 18 residues pruned to eliminate duplicates Z: 13 19.752 2.073 1.044 0.488 0.833 0.583 CA 1.635 13 residues pruned to eliminate duplicates Z: 11 7.341 1.747 0.333 0.478 0.800 0.600 CB 1.274 10 residues pruned to eliminate duplicates Z: 8 15.207 1.998 0.421 0.892 1.000 1.000 CA 1.455 8 residues pruned to eliminate duplicates Z: 10 12.480 2.124 0.595 0.540 0.778 0.667 CA 1.517 7 residues pruned to eliminate duplicates Z: 22 33.853 2.261 0.716 0.899 0.857 0.619 CA 1.588 22 residues pruned to eliminate duplicates Z: 44 46.688 2.328 0.880 0.603 0.907 0.605 CB 1.626 67 residues pruned to eliminate duplicates Z: 49 57.959 2.324 0.826 0.612 1.000 0.729 CA 1.773 49 residues pruned to eliminate duplicates Z: 9 5.785 1.840 0.032 0.332 1.000 0.375 CB 1.295 Z: 12 33.294 2.224 1.095 0.758 1.000 0.909 CA 1.713 12 residues pruned to eliminate duplicates Z: 11 9.934 1.856 0.156 0.739 1.000 1.000 CB 1.182 9 residues pruned to eliminate duplicates Z: 7 6.384 1.738 0.465 0.470 0.833 0.500 CA 1.266 7 residues pruned to eliminate duplicates Z: 32 32.867 2.109 0.935 0.515 0.935 0.774 CA 1.524 32 residues pruned to eliminate duplicates 6 1.906 1.694 -0.278 0.397 0.800 0.400 CB 0.971 ? Z: 16 32.812 2.087 1.235 0.608 0.933 0.600 CA 1.756 16 residues pruned to eliminate duplicates Z: 13 16.052 1.931 0.462 0.878 1.000 0.667 CA 1.191 13 residues pruned to eliminate duplicates Z: 22 27.125 2.097 0.866 0.493 0.952 0.429 CA 1.598 22 residues pruned to eliminate duplicates Z: 13 18.481 2.032 0.678 0.889 0.917 0.833 CB 1.229 13 residues pruned to eliminate duplicates Z: 28 41.030 2.154 1.207 0.555 1.000 0.667 CA 1.575 28 residues pruned to eliminate duplicates Z: 8 3.740 1.601 -0.223 0.703 0.857 0.857 CB 1.102 Z: 46 32.871 1.992 0.817 0.511 0.889 0.578 CA 1.507 46 residues pruned to eliminate duplicates Z: 12 8.266 1.828 0.072 0.669 0.909 0.818 CB 1.197 11 residues pruned to eliminate duplicates Z: 6 2.795 1.496 0.220 0.297 0.800 0.800 CA 1.074 Z: 6 4.637 1.353 0.336 0.503 1.000 0.800 CB 1.144 Z: 52 41.900 2.031 1.032 0.503 0.922 0.647 CA 1.538 52 residues pruned to eliminate duplicates Z: 55 57.637 2.229 0.966 0.598 0.981 0.648 CA 1.661 55 residues pruned to eliminate duplicates Z: 37 21.387 1.934 0.839 0.475 0.833 0.556 CB 1.233 37 residues pruned to eliminate duplicates Z: 8 4.398 1.494 -0.003 0.764 1.000 0.857 CB 0.884 Z: 68 58.514 2.260 0.839 0.565 0.955 0.687 CA 1.691 88 residues pruned to eliminate duplicates Z: 12 11.277 2.024 0.529 0.478 0.818 0.727 CA 1.372 Z: 14 6.423 1.570 0.269 0.379 0.846 0.538 CB 1.203 6 residues pruned to eliminate duplicates Z: 6 2.885 1.548 0.565 0.324 0.600 0.400 CB 1.076 Z: 6 6.572 1.533 0.246 0.798 1.000 0.800 N 1.185 6 residues pruned to eliminate duplicates Z: 23 19.568 1.954 0.710 0.655 0.864 0.682 CB 1.252 23 residues pruned to eliminate duplicates Z: 8 5.064 1.432 0.833 0.471 0.857 0.571 CB 0.876 Z: 19 23.174 1.972 1.054 0.451 0.944 0.722 CA 1.501 19 residues pruned to eliminate duplicates Z: 30 46.233 2.311 1.076 0.678 0.897 0.690 CA 1.694 30 residues pruned to eliminate duplicates Z: 41 43.359 2.335 0.748 0.587 0.925 0.750 CA 1.671 41 residues pruned to eliminate duplicates Z: 34 29.986 1.996 0.728 0.624 0.939 0.576 CA 1.434 42 residues pruned to eliminate duplicates Z: 22 40.781 2.361 0.633 0.917 1.000 0.762 CA 1.629 22 residues pruned to eliminate duplicates Z: 63 58.133 2.304 0.880 0.555 0.984 0.677 CA 1.642 63 residues pruned to eliminate duplicates Z: 12 11.675 1.914 0.696 0.352 1.000 0.818 CB 1.274 12 residues pruned to eliminate duplicates Z: 20 25.463 2.064 0.853 0.514 1.000 0.789 CA 1.506 20 residues pruned to eliminate duplicates Z: 21 29.333 2.169 0.880 0.548 0.950 0.750 CA 1.616 21 residues pruned to eliminate duplicates Z: 11 6.982 1.971 0.469 0.793 0.600 0.400 CB 0.984 Z: 6 3.122 1.573 -0.118 0.736 1.000 0.800 CB 0.814 Z: 6 5.040 1.513 0.708 0.634 1.000 0.600 CB 0.769 Z: 10 8.586 1.684 0.631 0.565 0.889 0.667 CB 1.101 10 residues pruned to eliminate duplicates Z: 38 26.904 1.930 0.844 0.517 0.865 0.541 CB 1.412 38 residues pruned to eliminate duplicates Z: 11 3.848 1.745 0.599 0.321 0.700 0.400 CB 0.759 11 residues pruned to eliminate duplicates Z: 36 23.400 2.007 0.708 0.489 0.857 0.343 CB 1.361 36 residues pruned to eliminate duplicates Z: 6 6.073 1.765 1.264 0.295 0.800 0.400 CB 1.068 Z: 48 42.641 2.264 0.768 0.589 0.894 0.638 CB 1.598 71 residues pruned to eliminate duplicates Z: 20 18.989 1.892 0.749 0.604 1.000 0.632 CB 1.193 20 residues pruned to eliminate duplicates Z: 13 15.014 1.970 0.556 0.532 1.000 0.667 CA 1.370 13 residues pruned to eliminate duplicates Z: 7 5.957 1.763 0.578 0.658 0.833 0.833 CB 0.906 Z: 10 8.769 2.001 0.459 0.404 0.778 0.556 CB 1.424 10 residues pruned to eliminate duplicates Z: 8 5.339 1.893 -0.194 0.589 0.857 0.429 CB 1.417 8 residues pruned to eliminate duplicates Z: 8 4.826 1.691 -0.002 0.745 1.000 1.000 CB 0.868 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.307 1.857 1.231 0.234 1.000 0.400 CA 0.928 Z: 8 4.169 1.504 0.213 0.501 1.000 0.571 CA 0.863 Z: 14 16.792 1.887 0.592 0.668 0.923 0.692 CA 1.437 22 residues pruned to eliminate duplicates Z: 17 23.140 2.283 0.740 0.529 0.938 0.312 CA 1.510 23 residues pruned to eliminate duplicates Z: 13 16.418 2.138 0.673 0.498 0.917 0.500 CA 1.448 13 residues pruned to eliminate duplicates Z: 20 23.718 2.215 0.819 0.497 0.947 0.789 CA 1.429 20 residues pruned to eliminate duplicates Z: 15 26.533 2.357 0.909 0.576 1.000 0.643 CA 1.464 15 residues pruned to eliminate duplicates Z: 20 23.984 2.179 0.856 0.488 0.947 0.579 CA 1.453 20 residues pruned to eliminate duplicates Z: 19 24.542 2.246 0.692 0.551 0.944 0.389 CA 1.534 19 residues pruned to eliminate duplicates Z: 19 23.334 2.227 0.681 0.535 1.000 0.667 CA 1.420 19 residues pruned to eliminate duplicates Z: 19 24.126 2.227 0.868 0.528 0.944 0.500 CA 1.409 19 residues pruned to eliminate duplicates Z: 19 23.987 2.261 0.742 0.495 1.000 0.389 CA 1.444 19 residues pruned to eliminate duplicates Z: 109 69.653 2.293 0.912 0.532 0.889 0.620 CA 1.665 109 residues pruned to eliminate duplicates Z: 20 24.014 2.257 0.718 0.496 0.947 0.474 CA 1.506 20 residues pruned to eliminate duplicates Z: 113 73.779 2.302 0.852 0.543 0.929 0.652 CA 1.688 113 residues pruned to eliminate duplicates Z: 86 62.164 2.292 0.805 0.529 0.941 0.588 CA 1.683 109 residues pruned to eliminate duplicates Z: 7 6.708 1.433 1.011 0.379 1.000 0.333 O 1.081 7 residues pruned to eliminate duplicates Z: 69 61.569 2.317 0.843 0.555 0.941 0.676 CA 1.762 69 residues pruned to eliminate duplicates Z: 67 55.759 2.318 0.731 0.565 0.939 0.652 CA 1.710 67 residues pruned to eliminate duplicates Z: 23 19.277 2.107 0.773 0.393 0.864 0.545 CA 1.427 23 residues pruned to eliminate duplicates Z: 89 56.318 2.236 0.789 0.489 0.932 0.580 CA 1.628 89 residues pruned to eliminate duplicates Z: 71 57.785 2.268 0.890 0.534 0.943 0.543 CA 1.653 71 residues pruned to eliminate duplicates Z: 53 47.058 2.247 0.860 0.507 0.923 0.519 CA 1.679 53 residues pruned to eliminate duplicates Z: 63 50.093 2.249 0.784 0.552 0.919 0.613 CA 1.639 63 residues pruned to eliminate duplicates Z: 66 60.898 2.316 0.847 0.545 0.969 0.646 CA 1.744 66 residues pruned to eliminate duplicates Z: 64 51.431 2.346 0.764 0.545 0.905 0.619 CA 1.657 64 residues pruned to eliminate duplicates Z: 84 59.818 2.288 0.820 0.509 0.928 0.602 CA 1.685 84 residues pruned to eliminate duplicates Z: 20 23.400 2.257 0.774 0.428 0.947 0.474 CA 1.525 20 residues pruned to eliminate duplicates Z: 68 59.954 2.317 0.864 0.556 0.925 0.657 CA 1.734 68 residues pruned to eliminate duplicates Z: 87 54.475 2.260 0.807 0.503 0.884 0.616 CA 1.621 87 residues pruned to eliminate duplicates Z: 73 56.791 2.301 0.784 0.538 0.931 0.653 CA 1.689 73 residues pruned to eliminate duplicates Z: 30 38.347 2.326 0.825 0.646 0.862 0.655 CA 1.698 30 residues pruned to eliminate duplicates Z: 16 26.523 2.402 0.660 0.636 0.933 0.733 CA 1.621 16 residues pruned to eliminate duplicates Z: 121 69.042 2.263 0.780 0.538 0.900 0.667 CA 1.675 121 residues pruned to eliminate duplicates Z: 69 54.825 2.288 0.792 0.538 0.926 0.706 CA 1.686 69 residues pruned to eliminate duplicates Z: 52 48.454 2.289 0.701 0.576 0.961 0.745 CA 1.686 52 residues pruned to eliminate duplicates Z: 52 45.049 2.291 0.633 0.566 0.941 0.725 CA 1.681 52 residues pruned to eliminate duplicates Z: 43 33.937 2.155 0.654 0.563 0.905 0.643 CA 1.528 43 residues pruned to eliminate duplicates Z: 70 56.921 2.258 0.885 0.534 0.942 0.623 CA 1.653 70 residues pruned to eliminate duplicates Z: 45 46.655 2.257 0.774 0.614 0.977 0.659 CA 1.613 45 residues pruned to eliminate duplicates Z: 33 31.156 2.279 0.454 0.579 0.938 0.719 CA 1.644 33 residues pruned to eliminate duplicates Z: 69 58.755 2.287 0.828 0.528 0.956 0.676 CB 1.735 69 residues pruned to eliminate duplicates Z: 70 54.947 2.284 0.784 0.544 0.928 0.696 CA 1.676 70 residues pruned to eliminate duplicates Z: 47 52.311 2.351 0.840 0.585 0.935 0.630 CA 1.758 47 residues pruned to eliminate duplicates Z: 52 47.299 2.256 0.816 0.543 0.941 0.608 CA 1.647 52 residues pruned to eliminate duplicates Z: 118 72.868 2.242 0.928 0.494 0.932 0.641 CA 1.683 118 residues pruned to eliminate duplicates Z: 51 51.077 2.288 0.791 0.590 0.960 0.700 CA 1.685 51 residues pruned to eliminate duplicates Z: 83 53.752 2.206 0.782 0.505 0.915 0.585 CB 1.643 83 residues pruned to eliminate duplicates Z: 51 57.015 2.306 0.927 0.597 0.960 0.800 CA 1.723 51 residues pruned to eliminate duplicates Z: 72 57.276 2.242 0.921 0.524 0.915 0.592 CA 1.683 72 residues pruned to eliminate duplicates Z: 92 64.679 2.277 0.878 0.522 0.923 0.637 CA 1.681 92 residues pruned to eliminate duplicates Z: 52 53.327 2.280 0.811 0.581 0.941 0.706 CB 1.776 52 residues pruned to eliminate duplicates Z: 51 51.196 2.304 0.800 0.595 0.920 0.620 CA 1.732 51 residues pruned to eliminate duplicates Z: 39 31.816 2.120 0.823 0.450 0.895 0.605 CB 1.571 39 residues pruned to eliminate duplicates Z: 31 42.178 2.346 0.796 0.617 0.967 0.667 CA 1.692 31 residues pruned to eliminate duplicates Z: 55 51.111 2.254 0.874 0.561 0.907 0.648 CA 1.711 55 residues pruned to eliminate duplicates Z: 73 64.842 2.323 0.933 0.568 0.931 0.708 CA 1.712 73 residues pruned to eliminate duplicates Z: 65 57.069 2.277 0.860 0.571 0.922 0.656 CA 1.705 65 residues pruned to eliminate duplicates Z: 23 27.795 2.119 0.788 0.579 0.955 0.682 CB 1.519 23 residues pruned to eliminate duplicates Z: 71 51.460 2.239 0.791 0.493 0.914 0.557 CB 1.689 71 residues pruned to eliminate duplicates Z: 67 62.145 2.326 0.878 0.564 0.939 0.621 CA 1.751 67 residues pruned to eliminate duplicates Z: 51 37.884 2.194 0.794 0.428 0.880 0.560 CB 1.666 51 residues pruned to eliminate duplicates Z: 120 68.719 2.266 0.796 0.528 0.908 0.630 CB 1.659 120 residues pruned to eliminate duplicates Z: 65 53.664 2.288 0.838 0.527 0.953 0.656 CA 1.630 65 residues pruned to eliminate duplicates Z: 46 45.331 2.218 0.800 0.564 0.933 0.600 CA 1.705 46 residues pruned to eliminate duplicates Z: 48 52.712 2.293 0.847 0.591 0.957 0.660 CA 1.737 48 residues pruned to eliminate duplicates Z: 21 28.056 2.189 0.864 0.525 0.950 0.600 CA 1.579 21 residues pruned to eliminate duplicates Z: 53 45.885 2.257 0.814 0.549 0.904 0.635 CA 1.640 53 residues pruned to eliminate duplicates Z: 23 31.009 2.160 0.945 0.506 0.955 0.727 CA 1.638 23 residues pruned to eliminate duplicates Z: 123 75.487 2.244 0.899 0.547 0.918 0.623 CB 1.669 123 residues pruned to eliminate duplicates Z: 51 56.556 2.310 0.926 0.597 0.940 0.620 CA 1.743 51 residues pruned to eliminate duplicates Z: 22 29.624 2.164 0.924 0.555 0.905 0.667 CB 1.627 22 residues pruned to eliminate duplicates Z: 33 37.719 2.188 0.991 0.470 0.938 0.656 CB 1.682 33 residues pruned to eliminate duplicates Z: 53 50.924 2.271 0.852 0.571 0.923 0.712 CA 1.699 53 residues pruned to eliminate duplicates Z: 84 72.276 2.255 1.085 0.572 0.928 0.590 CA 1.698 84 residues pruned to eliminate duplicates Z: 57 48.217 2.257 0.906 0.540 0.911 0.589 CA 1.581 57 residues pruned to eliminate duplicates Z: 51 55.646 2.289 0.922 0.549 0.960 0.660 CA 1.777 51 residues pruned to eliminate duplicates Z: 44 42.479 2.212 1.008 0.465 0.930 0.674 CA 1.625 44 residues pruned to eliminate duplicates Z: 74 59.661 2.285 0.856 0.531 0.959 0.630 CA 1.666 74 residues pruned to eliminate duplicates Z: 71 56.736 2.258 0.968 0.548 0.871 0.600 CB 1.671 71 residues pruned to eliminate duplicates Z: 57 45.384 2.229 0.698 0.540 0.911 0.571 CA 1.692 57 residues pruned to eliminate duplicates Z: 24 30.526 2.281 1.010 0.434 0.913 0.522 CA 1.627 24 residues pruned to eliminate duplicates Z: 76 66.957 2.280 1.020 0.546 0.933 0.627 CB 1.720 76 residues pruned to eliminate duplicates Z: 48 37.510 2.169 0.924 0.424 0.872 0.638 CB 1.626 48 residues pruned to eliminate duplicates Z: 25 30.230 2.266 1.053 0.490 0.917 0.625 CA 1.462 25 residues pruned to eliminate duplicates Z: 31 41.156 2.331 1.085 0.509 0.900 0.667 CA 1.702 31 residues pruned to eliminate duplicates Z: 52 48.505 2.273 1.101 0.490 0.902 0.608 CB 1.593 52 residues pruned to eliminate duplicates Z: 81 65.123 2.305 0.870 0.534 0.925 0.700 CA 1.766 81 residues pruned to eliminate duplicates Z: 80 71.437 2.310 1.052 0.528 0.962 0.696 CA 1.715 80 residues pruned to eliminate duplicates Z: 71 48.302 2.185 0.910 0.498 0.886 0.586 CB 1.565 71 residues pruned to eliminate duplicates Z: 59 45.882 2.185 0.829 0.561 0.879 0.638 CB 1.616 59 residues pruned to eliminate duplicates Z: 74 44.156 2.157 0.820 0.470 0.863 0.603 CB 1.573 74 residues pruned to eliminate duplicates Z: 75 71.215 2.328 1.013 0.551 0.959 0.730 CA 1.751 75 residues pruned to eliminate duplicates Z: 53 50.309 2.274 1.028 0.502 0.904 0.654 CB 1.671 53 residues pruned to eliminate duplicates Z: 26 26.433 2.198 0.958 0.444 0.880 0.600 CA 1.478 26 residues pruned to eliminate duplicates Z: 111 69.831 2.260 0.815 0.532 0.936 0.645 CA 1.681 111 residues pruned to eliminate duplicates Z: 108 70.296 2.312 0.846 0.503 0.925 0.692 CA 1.715 108 residues pruned to eliminate duplicates Z: 29 45.231 2.350 1.183 0.531 0.929 0.714 CB 1.741 29 residues pruned to eliminate duplicates Z: 48 53.267 2.296 1.099 0.516 0.915 0.681 CA 1.735 48 residues pruned to eliminate duplicates Z: 137 78.195 2.240 0.887 0.539 0.949 0.684 CB 1.609 137 residues pruned to eliminate duplicates Z: 71 56.298 2.237 0.922 0.516 0.943 0.629 CB 1.634 71 residues pruned to eliminate duplicates Z: 18 19.957 2.176 1.123 0.295 0.882 0.588 CB 1.494 18 residues pruned to eliminate duplicates Z: 36 46.527 2.371 1.161 0.468 0.914 0.686 CB 1.734 36 residues pruned to eliminate duplicates Z: 136 82.579 2.257 0.939 0.540 0.926 0.615 CB 1.685 136 residues pruned to eliminate duplicates Z: 38 36.114 2.314 0.931 0.420 0.838 0.568 CA 1.723 38 residues pruned to eliminate duplicates Z: 50 47.363 2.267 1.002 0.476 0.918 0.571 CB 1.663 50 residues pruned to eliminate duplicates Z: 63 47.733 2.193 0.946 0.436 0.903 0.629 CA 1.680 63 residues pruned to eliminate duplicates Z: 44 46.384 2.279 1.013 0.460 0.953 0.628 CA 1.685 44 residues pruned to eliminate duplicates Z: 72 44.777 2.141 0.834 0.464 0.915 0.606 CB 1.534 72 residues pruned to eliminate duplicates Z: 58 52.077 2.244 1.047 0.468 0.930 0.667 CA 1.669 58 residues pruned to eliminate duplicates Z: 43 32.888 2.128 0.794 0.529 0.881 0.667 CB 1.467 43 residues pruned to eliminate duplicates Z: 17 15.662 2.284 0.987 0.296 0.688 0.438 CB 1.577 17 residues pruned to eliminate duplicates Z: 43 31.610 2.114 0.706 0.512 0.905 0.643 CB 1.477 43 residues pruned to eliminate duplicates Z: 32 21.400 2.103 1.031 0.328 0.774 0.581 CB 1.403 32 residues pruned to eliminate duplicates Z: 70 55.393 2.223 1.026 0.534 0.899 0.681 CB 1.594 70 residues pruned to eliminate duplicates Z: 70 47.788 2.192 0.855 0.516 0.913 0.594 CB 1.524 70 residues pruned to eliminate duplicates Z: 35 29.144 2.041 0.774 0.607 0.882 0.676 CB 1.413 35 residues pruned to eliminate duplicates Z: 71 47.758 2.194 0.891 0.494 0.871 0.600 CB 1.588 71 residues pruned to eliminate duplicates Z: 60 41.552 2.072 0.877 0.493 0.915 0.525 CB 1.530 60 residues pruned to eliminate duplicates Z: 45 36.041 2.126 0.923 0.520 0.909 0.659 CB 1.434 45 residues pruned to eliminate duplicates Z: 70 54.721 2.255 1.003 0.480 0.899 0.594 CB 1.657 70 residues pruned to eliminate duplicates Z: 47 49.736 2.313 1.063 0.482 0.913 0.522 CB 1.715 47 residues pruned to eliminate duplicates Z: 94 52.351 2.129 0.851 0.521 0.871 0.602 CB 1.549 94 residues pruned to eliminate duplicates Z: 70 52.282 2.228 0.963 0.542 0.899 0.594 CB 1.537 70 residues pruned to eliminate duplicates Z: 57 40.171 2.137 0.959 0.509 0.839 0.554 CB 1.515 57 residues pruned to eliminate duplicates Z: 34 33.816 2.081 0.830 0.597 0.939 0.606 CB 1.500 34 residues pruned to eliminate duplicates Z: 68 44.746 2.211 0.787 0.526 0.866 0.567 CB 1.557 68 residues pruned to eliminate duplicates Z: 81 52.629 2.141 0.870 0.524 0.887 0.650 CB 1.618 81 residues pruned to eliminate duplicates Z: 57 45.265 2.148 0.954 0.535 0.911 0.571 CB 1.528 57 residues pruned to eliminate duplicates Z: 72 46.847 2.172 0.855 0.483 0.887 0.620 CB 1.583 72 residues pruned to eliminate duplicates Z: 24 21.015 1.910 0.686 0.597 0.870 0.609 CB 1.426 24 residues pruned to eliminate duplicates Z: 41 35.224 2.157 0.877 0.550 0.875 0.625 CB 1.497 41 residues pruned to eliminate duplicates Z: 62 50.094 2.143 0.968 0.579 0.869 0.623 CA 1.622 62 residues pruned to eliminate duplicates Z: 19 21.679 2.089 0.490 0.744 0.889 0.833 CB 1.484 19 residues pruned to eliminate duplicates Z: 70 49.884 2.175 0.932 0.537 0.899 0.710 CB 1.534 70 residues pruned to eliminate duplicates Z: 25 17.872 1.858 0.636 0.595 0.833 0.583 CB 1.315 25 residues pruned to eliminate duplicates Z: 22 21.774 2.012 0.588 0.645 0.905 0.762 CB 1.436 22 residues pruned to eliminate duplicates Z: 42 31.994 2.137 0.783 0.510 0.927 0.610 CB 1.401 42 residues pruned to eliminate duplicates Z: 65 42.725 2.143 0.938 0.518 0.844 0.547 CB 1.497 65 residues pruned to eliminate duplicates Z: 36 31.822 2.079 0.911 0.611 0.829 0.629 CB 1.471 36 residues pruned to eliminate duplicates Z: 21 25.233 2.045 0.736 0.721 0.900 0.650 CB 1.447 21 residues pruned to eliminate duplicates Z: 89 65.268 2.210 1.014 0.538 0.920 0.670 CB 1.636 89 residues pruned to eliminate duplicates Z: 90 63.238 2.215 0.978 0.535 0.899 0.596 CB 1.644 90 residues pruned to eliminate duplicates Z: 43 35.753 2.104 0.949 0.517 0.881 0.548 CB 1.502 40 residues pruned to eliminate duplicates Z: 6 9.591 1.859 1.586 0.281 1.000 0.600 CA 1.143 Z: 6 2.565 1.573 0.351 0.297 0.800 0.600 CA 0.847 Z: 6 5.575 1.889 0.291 0.408 1.000 0.800 CA 1.125 5 residues pruned to eliminate duplicates Z: 11 16.988 1.981 0.599 0.738 0.900 0.400 CA 1.523 4 residues pruned to eliminate duplicates Z: 10 16.338 1.808 0.630 0.873 1.000 0.556 CA 1.346 9 residues pruned to eliminate duplicates Z: 10 14.955 1.840 0.579 0.843 1.000 0.444 CB 1.277 11 residues pruned to eliminate duplicates Z: 10 14.985 1.872 0.587 0.789 1.000 0.222 CA 1.304 10 residues pruned to eliminate duplicates Z: 11 13.661 1.713 0.698 0.854 0.900 0.500 CA 1.219 11 residues pruned to eliminate duplicates Z: 10 10.569 1.813 0.591 0.742 0.778 0.222 CB 1.265 10 residues pruned to eliminate duplicates Z: 20 17.767 1.976 0.823 0.484 0.789 0.263 CA 1.456 23 residues pruned to eliminate duplicates Z: 9 16.205 1.940 0.760 0.848 0.875 0.375 CB 1.422 9 residues pruned to eliminate duplicates Z: 19 20.772 2.088 0.736 0.525 0.833 0.222 CB 1.582 19 residues pruned to eliminate duplicates Z: 12 8.289 1.717 0.627 0.658 0.636 0.273 CB 1.214 12 residues pruned to eliminate duplicates Z: 20 20.667 2.054 0.682 0.578 0.842 0.421 CB 1.512 19 residues pruned to eliminate duplicates Z: 6 5.298 1.732 0.329 0.391 1.000 0.600 CA 1.156 Z: 9 14.127 2.031 1.133 0.559 0.875 0.750 CA 1.244 Z: 10 8.573 1.758 1.347 0.395 0.667 0.222 CB 1.160 10 residues pruned to eliminate duplicates Z: 49 44.056 2.277 0.930 0.556 0.854 0.583 CB 1.604 16 residues pruned to eliminate duplicates Z: 6 4.455 2.205 0.905 0.275 0.600 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 68 49.376 2.230 0.769 0.536 0.925 0.507 CB 1.594 65 residues pruned to eliminate duplicates Z: 6 3.746 1.779 1.001 0.180 0.800 0.600 CB 0.865 6 residues pruned to eliminate duplicates Z: 48 49.979 2.292 0.907 0.573 0.957 0.660 CB 1.623 48 residues pruned to eliminate duplicates Z: 32 40.688 2.237 0.980 0.620 0.935 0.581 CA 1.575 32 residues pruned to eliminate duplicates Z: 35 35.300 2.129 0.829 0.598 0.912 0.647 CA 1.553 33 residues pruned to eliminate duplicates Z: 24 34.466 2.195 0.601 0.922 1.000 0.826 CA 1.437 30 residues pruned to eliminate duplicates Z: 22 35.125 2.243 0.606 0.907 1.000 0.714 CA 1.512 22 residues pruned to eliminate duplicates Z: 30 41.347 2.263 0.842 0.647 0.931 0.759 CA 1.725 30 residues pruned to eliminate duplicates Z: 30 43.683 2.293 0.832 0.648 1.000 0.690 CA 1.682 30 residues pruned to eliminate duplicates Z: 27 44.468 2.395 0.851 0.724 0.962 0.769 CA 1.672 27 residues pruned to eliminate duplicates Z: 32 36.251 2.209 0.796 0.607 0.935 0.581 CA 1.584 32 residues pruned to eliminate duplicates Z: 49 42.874 2.277 0.803 0.571 0.896 0.562 CB 1.572 49 residues pruned to eliminate duplicates Z: 74 53.639 2.201 0.827 0.515 0.945 0.616 CA 1.627 71 residues pruned to eliminate duplicates Z: 23 32.994 2.236 0.556 0.932 1.000 0.909 CA 1.411 23 residues pruned to eliminate duplicates Z: 44 42.842 2.213 0.932 0.564 0.884 0.558 CA 1.626 44 residues pruned to eliminate duplicates Z: 31 41.721 2.270 0.855 0.647 0.967 0.533 CA 1.632 31 residues pruned to eliminate duplicates Z: 33 36.994 2.166 0.930 0.611 0.906 0.625 CA 1.554 33 residues pruned to eliminate duplicates Z: 75 62.244 2.208 0.931 0.591 0.959 0.703 CA 1.621 75 residues pruned to eliminate duplicates Z: 58 43.430 2.144 0.970 0.505 0.895 0.404 CA 1.514 58 residues pruned to eliminate duplicates Z: 32 40.052 2.213 1.007 0.606 0.935 0.516 CA 1.565 32 residues pruned to eliminate duplicates Z: 47 50.486 2.311 1.014 0.587 0.891 0.630 CA 1.650 47 residues pruned to eliminate duplicates Z: 64 45.565 2.211 0.836 0.505 0.921 0.556 CA 1.528 64 residues pruned to eliminate duplicates Z: 30 45.261 2.320 0.998 0.648 0.966 0.586 CA 1.636 30 residues pruned to eliminate duplicates Z: 30 44.843 2.293 1.069 0.658 0.931 0.586 CA 1.628 30 residues pruned to eliminate duplicates Z: 29 47.421 2.322 0.920 0.667 1.000 0.500 CA 1.722 29 residues pruned to eliminate duplicates Z: 41 39.320 2.147 0.890 0.576 0.925 0.575 CA 1.540 41 residues pruned to eliminate duplicates Z: 47 47.102 2.243 0.929 0.550 0.957 0.609 CB 1.598 47 residues pruned to eliminate duplicates Z: 29 46.538 2.318 0.991 0.665 0.964 0.571 CA 1.697 29 residues pruned to eliminate duplicates Z: 34 37.260 2.194 0.903 0.586 0.939 0.576 CA 1.523 34 residues pruned to eliminate duplicates Z: 21 22.584 2.063 0.902 0.447 0.900 0.500 CB 1.509 21 residues pruned to eliminate duplicates Z: 85 57.033 2.198 0.938 0.537 0.893 0.583 CB 1.578 86 residues pruned to eliminate duplicates Z: 6 7.361 1.419 0.776 0.642 1.000 0.800 CA 1.144 Z: 8 8.548 1.688 0.647 0.401 1.000 0.429 CA 1.289 8 residues pruned to eliminate duplicates Z: 47 49.697 2.185 1.048 0.560 0.957 0.652 CA 1.615 47 residues pruned to eliminate duplicates Z: 68 48.378 2.103 0.897 0.518 0.940 0.672 CB 1.548 68 residues pruned to eliminate duplicates Z: 48 50.713 2.161 1.054 0.564 0.979 0.681 CA 1.601 48 residues pruned to eliminate duplicates Z: 46 45.028 2.166 0.916 0.531 0.978 0.711 CB 1.605 46 residues pruned to eliminate duplicates Z: 29 39.548 2.184 1.044 0.553 1.000 0.679 CB 1.591 29 residues pruned to eliminate duplicates Z: 30 42.811 2.208 1.116 0.585 1.000 0.724 CA 1.569 30 residues pruned to eliminate duplicates Z: 31 37.414 2.162 1.075 0.562 0.933 0.633 CA 1.536 31 residues pruned to eliminate duplicates Z: 49 40.078 2.112 0.948 0.498 0.917 0.667 CB 1.537 49 residues pruned to eliminate duplicates Z: 32 36.581 2.122 1.130 0.526 0.935 0.677 CA 1.515 32 residues pruned to eliminate duplicates Z: 30 39.353 2.207 1.137 0.541 0.966 0.690 CA 1.542 30 residues pruned to eliminate duplicates Z: 30 40.351 2.170 1.064 0.571 0.966 0.724 CA 1.618 30 residues pruned to eliminate duplicates Z: 30 37.169 2.187 1.084 0.534 0.966 0.655 CA 1.516 30 residues pruned to eliminate duplicates Z: 27 45.799 2.261 1.151 0.593 1.000 0.692 CA 1.690 27 residues pruned to eliminate duplicates Z: 31 35.694 2.184 1.073 0.539 0.900 0.700 CA 1.538 31 residues pruned to eliminate duplicates Z: 30 40.180 2.192 1.068 0.554 0.966 0.621 CA 1.618 30 residues pruned to eliminate duplicates Z: 31 35.711 2.140 1.159 0.514 0.933 0.733 CA 1.491 31 residues pruned to eliminate duplicates Z: 31 36.553 2.143 1.034 0.585 0.933 0.700 CA 1.511 31 residues pruned to eliminate duplicates Z: 33 31.766 2.115 0.989 0.481 0.875 0.719 CA 1.556 33 residues pruned to eliminate duplicates Z: 29 42.007 2.230 1.098 0.580 0.964 0.714 CA 1.629 29 residues pruned to eliminate duplicates Z: 31 31.639 2.162 1.022 0.533 0.867 0.667 CA 1.476 31 residues pruned to eliminate duplicates Z: 47 44.356 2.142 0.972 0.521 0.957 0.674 CB 1.585 47 residues pruned to eliminate duplicates Z: 12 32.865 2.293 1.050 0.715 1.000 0.818 CA 1.736 12 residues pruned to eliminate duplicates Z: 29 37.786 2.195 0.941 0.537 0.964 0.786 CA 1.675 29 residues pruned to eliminate duplicates Z: 31 33.743 2.178 1.027 0.536 0.900 0.633 CA 1.496 31 residues pruned to eliminate duplicates Z: 30 35.644 2.179 0.995 0.527 0.931 0.690 CA 1.593 30 residues pruned to eliminate duplicates Z: 48 43.540 2.123 0.999 0.520 0.915 0.702 CB 1.603 48 residues pruned to eliminate duplicates Z: 29 34.876 2.192 0.921 0.540 0.929 0.643 CA 1.621 29 residues pruned to eliminate duplicates Z: 48 39.393 2.119 0.806 0.511 0.915 0.745 CA 1.623 48 residues pruned to eliminate duplicates Z: 28 37.313 2.182 0.987 0.568 0.963 0.741 CA 1.610 28 residues pruned to eliminate duplicates Z: 38 34.206 2.142 0.893 0.487 0.892 0.703 CA 1.576 38 residues pruned to eliminate duplicates Z: 30 24.361 1.917 0.723 0.442 0.931 0.586 CB 1.562 30 residues pruned to eliminate duplicates Z: 39 36.200 2.091 0.925 0.507 0.921 0.737 CB 1.572 39 residues pruned to eliminate duplicates Z: 25 18.689 1.996 0.646 0.512 0.875 0.542 CB 1.312 25 residues pruned to eliminate duplicates Z: 40 35.896 2.126 0.929 0.466 0.949 0.564 CA 1.530 40 residues pruned to eliminate duplicates Z: 22 18.677 1.880 0.857 0.452 0.905 0.619 CB 1.355 22 residues pruned to eliminate duplicates Z: 20 13.759 1.959 0.473 0.432 0.895 0.368 CB 1.312 20 residues pruned to eliminate duplicates Z: 26 20.628 2.000 0.897 0.465 0.880 0.640 CB 1.281 26 residues pruned to eliminate duplicates Z: 58 29.273 2.019 0.521 0.485 0.912 0.474 CB 1.406 58 residues pruned to eliminate duplicates Z: 22 18.808 1.921 0.700 0.441 0.952 0.524 CB 1.403 22 residues pruned to eliminate duplicates Z: 51 36.205 2.064 0.837 0.464 0.900 0.560 CA 1.556 51 residues pruned to eliminate duplicates Z: 16 12.537 1.897 0.821 0.354 0.800 0.467 CA 1.372 16 residues pruned to eliminate duplicates Z: 21 16.345 1.938 0.679 0.408 0.900 0.400 CB 1.374 21 residues pruned to eliminate duplicates Z: 72 44.521 2.047 0.876 0.483 0.930 0.690 CB 1.507 72 residues pruned to eliminate duplicates Z: 70 47.184 2.053 0.885 0.503 0.957 0.638 CB 1.529 70 residues pruned to eliminate duplicates Z: 43 25.828 1.962 0.741 0.549 0.881 0.595 CB 1.262 43 residues pruned to eliminate duplicates Z: 74 46.144 2.025 0.896 0.519 0.945 0.603 CB 1.461 74 residues pruned to eliminate duplicates Z: 49 36.574 2.090 0.787 0.498 0.917 0.646 CB 1.545 49 residues pruned to eliminate duplicates Z: 49 40.131 2.103 0.939 0.518 0.917 0.604 CA 1.521 49 residues pruned to eliminate duplicates Z: 22 17.093 1.923 0.739 0.454 0.857 0.476 CB 1.365 22 residues pruned to eliminate duplicates Z: 50 37.717 2.075 0.873 0.482 0.918 0.571 CA 1.538 50 residues pruned to eliminate duplicates Z: 13 16.352 1.882 1.067 0.509 0.917 0.500 CB 1.311 13 residues pruned to eliminate duplicates Z: 20 19.468 1.992 0.706 0.486 0.947 0.579 CB 1.407 20 residues pruned to eliminate duplicates Z: 59 32.643 2.021 0.642 0.522 0.914 0.517 CB 1.383 58 residues pruned to eliminate duplicates Z: 6 4.443 1.589 0.410 0.398 1.000 0.800 CA 0.987 6 residues pruned to eliminate duplicates Z: 24 16.941 1.880 0.447 0.591 0.957 0.609 CB 1.245 24 residues pruned to eliminate duplicates Z: 22 22.191 2.000 0.639 0.629 1.000 0.667 CB 1.309 22 residues pruned to eliminate duplicates Z: 22 21.513 1.997 0.716 0.634 0.952 0.762 CB 1.269 22 residues pruned to eliminate duplicates Z: 34 22.980 1.905 0.736 0.565 0.879 0.545 CB 1.292 34 residues pruned to eliminate duplicates Z: 41 20.790 1.936 0.621 0.503 0.825 0.525 CB 1.265 41 residues pruned to eliminate duplicates Z: 22 21.977 2.015 0.572 0.648 0.952 0.667 CB 1.384 22 residues pruned to eliminate duplicates Z: 23 19.967 1.987 0.710 0.634 0.909 0.636 CB 1.216 23 residues pruned to eliminate duplicates Z: 73 42.799 2.043 0.879 0.538 0.861 0.681 CB 1.470 73 residues pruned to eliminate duplicates Z: 23 22.949 1.946 0.755 0.638 1.000 0.636 CB 1.259 23 residues pruned to eliminate duplicates Z: 21 22.098 1.986 0.753 0.646 0.950 0.650 CB 1.305 21 residues pruned to eliminate duplicates Z: 24 19.006 1.905 0.667 0.597 0.957 0.652 CB 1.189 24 residues pruned to eliminate duplicates Z: 22 23.111 2.021 0.717 0.651 0.952 0.667 CB 1.326 22 residues pruned to eliminate duplicates Z: 22 23.184 2.026 0.726 0.650 1.000 0.714 CB 1.258 22 residues pruned to eliminate duplicates Z: 24 19.948 1.896 0.760 0.621 0.913 0.565 CB 1.217 24 residues pruned to eliminate duplicates Z: 25 18.585 1.864 0.647 0.584 0.917 0.667 CB 1.243 25 residues pruned to eliminate duplicates Z: 24 18.013 1.865 0.660 0.602 0.957 0.739 CB 1.151 24 residues pruned to eliminate duplicates Z: 24 19.434 1.899 0.689 0.613 0.913 0.739 CB 1.243 24 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 5 B: 304 CC for partial structure against native data = 43.21 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.650, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.777, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.800, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.817, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.829, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.832, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.833, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1683 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 379 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 35.646 2.130 0.647 0.888 0.958 0.708 CA 1.560 B: 22 33.461 2.413 0.375 0.892 0.952 0.762 CA 1.660 22 residues pruned to eliminate duplicates C: 25 44.511 2.269 0.668 0.934 1.000 0.833 CA 1.674 25 residues pruned to eliminate duplicates D: 24 46.014 2.274 0.769 0.928 1.000 0.652 CA 1.670 24 residues pruned to eliminate duplicates E: 24 30.097 2.216 0.319 0.906 1.000 0.826 CA 1.527 24 residues pruned to eliminate duplicates F: 24 37.114 2.266 0.565 0.924 0.957 0.870 CA 1.602 24 residues pruned to eliminate duplicates G: 22 33.491 2.424 0.290 0.912 1.000 0.857 CA 1.655 22 residues pruned to eliminate duplicates H: 22 42.283 2.406 0.706 0.879 0.952 0.667 CA 1.711 22 residues pruned to eliminate duplicates I: 32 35.308 2.164 1.089 0.519 0.903 0.742 CA 1.524 J: 52 50.859 2.218 0.900 0.555 0.922 0.569 CA 1.737 29 residues pruned to eliminate duplicates K: 24 42.548 2.235 0.764 0.931 1.000 0.739 CA 1.572 L: 24 47.817 2.218 0.869 0.904 1.000 0.391 CA 1.713 24 residues pruned to eliminate duplicates M: 23 39.932 2.216 0.970 0.893 0.955 0.636 CA 1.466 23 residues pruned to eliminate duplicates N: 23 39.380 2.251 0.684 0.866 1.000 0.500 CA 1.620 23 residues pruned to eliminate duplicates O: 17 20.415 2.243 0.124 0.923 1.000 1.000 CA 1.422 17 residues pruned to eliminate duplicates P: 39 37.520 2.199 0.985 0.444 0.868 0.737 CB 1.701 Q: 53 49.378 2.287 0.685 0.562 0.981 0.673 CA 1.706 48 residues pruned to eliminate duplicates R: 18 35.387 2.244 1.110 0.608 0.941 0.706 CA 1.739 20 residues pruned to eliminate duplicates S: 22 33.727 2.405 0.359 0.909 1.000 0.952 CA 1.598 22 residues pruned to eliminate duplicates T: 35 29.464 2.314 0.594 0.555 0.824 0.588 CA 1.577 18 residues pruned to eliminate duplicates U: 44 34.809 2.117 0.901 0.470 0.930 0.605 CA 1.461 30 residues pruned to eliminate duplicates V: 25 27.150 2.204 1.009 0.510 0.875 0.625 CA 1.416 25 residues pruned to eliminate duplicates W: 24 44.314 2.205 0.896 0.907 1.000 0.783 CA 1.570 24 residues pruned to eliminate duplicates X: 115 75.368 2.250 0.903 0.543 0.939 0.675 CB 1.685 98 residues pruned to eliminate duplicates Y: 31 35.498 2.173 0.999 0.523 0.900 0.633 CA 1.621 31 residues pruned to eliminate duplicates Z: 24 40.788 2.222 0.706 0.912 1.000 0.609 CA 1.589 24 residues pruned to eliminate duplicates Z: 49 43.101 2.208 0.820 0.547 0.917 0.708 CA 1.613 27 residues pruned to eliminate duplicates Z: 33 25.361 2.120 0.920 0.349 0.844 0.531 CA 1.538 11 residues pruned to eliminate duplicates Z: 51 57.520 2.309 1.028 0.577 0.940 0.700 CA 1.717 51 residues pruned to eliminate duplicates Z: 29 35.900 2.197 0.966 0.534 0.929 0.714 CB 1.637 29 residues pruned to eliminate duplicates Z: 23 33.669 2.213 0.580 0.933 1.000 0.864 CA 1.433 23 residues pruned to eliminate duplicates Z: 10 17.370 2.071 0.653 0.770 1.000 0.556 CA 1.331 Z: 25 37.992 2.053 0.908 0.922 1.000 0.708 CA 1.392 26 residues pruned to eliminate duplicates Z: 40 28.536 1.995 0.819 0.472 0.897 0.641 CA 1.444 40 residues pruned to eliminate duplicates Z: 17 44.248 2.437 0.722 0.915 1.000 0.750 CA 1.863 17 residues pruned to eliminate duplicates Z: 27 35.075 2.172 1.056 0.505 0.962 0.692 CA 1.594 27 residues pruned to eliminate duplicates Z: 22 37.271 2.417 0.467 0.918 0.952 0.905 CA 1.699 22 residues pruned to eliminate duplicates Z: 23 44.716 2.288 0.987 0.913 0.909 0.727 CA 1.632 23 residues pruned to eliminate duplicates Z: 48 47.338 2.278 0.868 0.577 0.957 0.660 CB 1.574 48 residues pruned to eliminate duplicates Z: 13 25.856 2.071 0.771 0.891 1.000 0.667 CA 1.463 Z: 24 40.801 2.268 0.558 0.928 1.000 0.870 CA 1.685 24 residues pruned to eliminate duplicates Z: 69 54.373 2.303 0.759 0.546 0.926 0.588 CA 1.681 69 residues pruned to eliminate duplicates Z: 20 24.107 2.052 0.936 0.595 0.842 0.737 CB 1.510 Z: 22 36.296 2.394 0.534 0.889 0.952 0.857 CA 1.631 22 residues pruned to eliminate duplicates Z: 24 37.646 2.207 0.805 0.930 0.957 0.826 CA 1.440 24 residues pruned to eliminate duplicates Z: 11 24.517 2.110 0.830 0.886 1.000 0.600 CB 1.449 11 residues pruned to eliminate duplicates Z: 11 16.278 1.974 0.482 0.795 1.000 0.500 CA 1.358 11 residues pruned to eliminate duplicates Z: 6 13.726 2.234 0.474 0.773 1.000 0.800 CA 1.464 6 residues pruned to eliminate duplicates Z: 17 18.309 2.203 1.010 0.313 0.812 0.500 CB 1.565 17 residues pruned to eliminate duplicates Z: 10 12.019 1.865 0.460 0.798 1.000 0.778 CA 1.134 10 residues pruned to eliminate duplicates Z: 10 18.695 2.011 0.601 0.823 1.000 0.444 CA 1.463 10 residues pruned to eliminate duplicates Z: 11 13.458 2.053 0.996 0.484 0.800 0.500 CA 1.319 11 residues pruned to eliminate duplicates Z: 12 23.835 2.121 0.697 0.867 1.000 0.727 CB 1.461 Z: 11 15.206 1.958 0.429 0.809 1.000 0.800 CA 1.313 11 residues pruned to eliminate duplicates Z: 37 33.586 2.078 0.940 0.490 0.917 0.694 CB 1.530 37 residues pruned to eliminate duplicates Z: 13 21.454 2.046 0.510 0.871 1.000 0.667 CB 1.461 13 residues pruned to eliminate duplicates Z: 64 47.426 2.190 0.906 0.463 0.905 0.540 CA 1.644 109 residues pruned to eliminate duplicates Z: 19 26.189 2.138 1.169 0.430 0.889 0.611 CB 1.611 19 residues pruned to eliminate duplicates Z: 42 45.931 2.231 0.956 0.512 0.951 0.659 CA 1.708 42 residues pruned to eliminate duplicates Z: 137 78.484 2.256 0.851 0.531 0.949 0.684 CB 1.648 144 residues pruned to eliminate duplicates Z: 13 25.310 2.020 0.930 0.861 1.000 0.583 CB 1.377 12 residues pruned to eliminate duplicates Z: 21 18.525 1.947 0.693 0.499 0.900 0.600 CA 1.397 20 residues pruned to eliminate duplicates Z: 13 25.813 2.069 0.780 0.876 1.000 0.750 CB 1.471 13 residues pruned to eliminate duplicates Z: 20 13.644 1.924 0.669 0.480 0.737 0.579 CB 1.350 17 residues pruned to eliminate duplicates Z: 24 46.284 2.235 0.806 0.915 1.000 0.652 CA 1.690 24 residues pruned to eliminate duplicates Z: 23 35.305 2.227 0.743 0.906 0.955 0.636 CA 1.445 Z: 13 26.433 2.119 0.893 0.857 0.917 0.583 CA 1.529 16 residues pruned to eliminate duplicates Z: 17 49.362 2.437 0.908 0.922 1.000 0.875 CA 1.866 17 residues pruned to eliminate duplicates Z: 8 13.492 2.156 0.456 0.791 0.857 0.429 CA 1.467 8 residues pruned to eliminate duplicates Z: 23 37.082 2.252 0.798 0.912 0.909 0.636 CA 1.521 23 residues pruned to eliminate duplicates Z: 18 23.106 2.134 0.560 0.535 1.000 0.647 CA 1.626 18 residues pruned to eliminate duplicates Z: 63 49.269 2.257 0.928 0.471 0.903 0.629 CB 1.640 63 residues pruned to eliminate duplicates Z: 24 32.419 2.114 0.761 0.913 1.000 0.870 CA 1.285 24 residues pruned to eliminate duplicates Z: 16 24.330 2.186 0.642 0.592 0.933 0.467 CA 1.716 16 residues pruned to eliminate duplicates Z: 23 41.053 2.226 0.888 0.899 1.000 0.773 CA 1.489 23 residues pruned to eliminate duplicates Z: 11 8.404 1.883 0.593 0.508 0.800 0.600 CB 1.099 Z: 93 62.319 2.298 0.764 0.523 0.924 0.663 CA 1.697 93 residues pruned to eliminate duplicates Z: 47 46.818 2.308 0.913 0.566 0.891 0.609 CB 1.645 70 residues pruned to eliminate duplicates Z: 62 41.555 2.113 0.883 0.473 0.902 0.623 CB 1.525 64 residues pruned to eliminate duplicates Z: 22 20.034 2.032 0.742 0.545 0.905 0.714 CA 1.307 22 residues pruned to eliminate duplicates Z: 23 15.260 2.005 0.643 0.304 0.864 0.545 CB 1.423 23 residues pruned to eliminate duplicates Z: 47 52.439 2.306 1.070 0.595 0.913 0.630 CB 1.620 47 residues pruned to eliminate duplicates Z: 12 21.005 2.135 0.554 0.833 1.000 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 22 44.933 2.426 0.647 0.918 1.000 0.619 CA 1.730 22 residues pruned to eliminate duplicates Z: 12 16.480 2.007 0.496 0.816 0.909 0.727 CB 1.384 12 residues pruned to eliminate duplicates Z: 23 47.460 2.197 1.113 0.898 1.000 0.591 CA 1.559 Z: 10 13.353 2.044 0.398 0.869 0.889 0.556 CA 1.280 10 residues pruned to eliminate duplicates Z: 13 26.276 2.120 0.781 0.870 1.000 0.750 CA 1.466 13 residues pruned to eliminate duplicates Z: 22 33.779 2.293 1.120 0.487 0.952 0.667 CA 1.612 22 residues pruned to eliminate duplicates Z: 12 21.167 2.194 0.911 0.871 0.818 0.636 CB 1.357 12 residues pruned to eliminate duplicates Z: 44 23.352 1.931 0.619 0.500 0.884 0.581 CB 1.289 33 residues pruned to eliminate duplicates Z: 56 47.312 2.228 0.813 0.519 0.909 0.582 CA 1.705 56 residues pruned to eliminate duplicates Z: 11 11.619 1.734 0.439 0.789 1.000 0.500 CA 1.142 11 residues pruned to eliminate duplicates Z: 10 12.203 1.870 0.761 0.718 0.889 0.667 CA 1.141 10 residues pruned to eliminate duplicates Z: 10 13.792 2.030 0.367 0.878 1.000 0.667 CA 1.202 10 residues pruned to eliminate duplicates Z: 12 10.307 1.872 0.591 0.360 0.909 0.455 CA 1.335 12 residues pruned to eliminate duplicates Z: 23 19.568 1.923 0.602 0.624 0.955 0.727 CB 1.262 23 residues pruned to eliminate duplicates Z: 10 4.247 1.850 0.067 0.681 0.889 0.778 CB 0.683 10 residues pruned to eliminate duplicates Z: 12 15.586 2.120 0.975 0.769 0.727 0.273 CB 1.216 12 residues pruned to eliminate duplicates Z: 87 65.125 2.270 0.890 0.519 0.942 0.628 CA 1.706 87 residues pruned to eliminate duplicates Z: 21 44.714 2.358 1.056 0.933 0.950 0.650 CA 1.515 21 residues pruned to eliminate duplicates Z: 22 44.918 2.389 0.750 0.915 0.952 0.571 CA 1.739 22 residues pruned to eliminate duplicates Z: 13 24.732 2.102 0.655 0.905 1.000 0.917 CA 1.460 13 residues pruned to eliminate duplicates Z: 34 30.282 2.092 0.788 0.613 0.848 0.636 CB 1.493 34 residues pruned to eliminate duplicates Z: 17 22.895 2.440 0.419 0.732 0.875 0.812 CA 1.533 17 residues pruned to eliminate duplicates Z: 32 38.951 2.207 0.949 0.624 0.935 0.581 CA 1.546 32 residues pruned to eliminate duplicates Z: 23 23.032 2.198 0.336 0.867 0.955 0.727 CA 1.282 23 residues pruned to eliminate duplicates Z: 21 20.481 2.075 0.571 0.531 0.950 0.550 CA 1.435 21 residues pruned to eliminate duplicates Z: 12 6.749 1.874 0.036 0.564 0.727 0.636 CB 1.354 Z: 21 23.223 2.006 0.757 0.524 1.000 0.700 CB 1.439 21 residues pruned to eliminate duplicates Z: 12 19.852 2.107 0.456 0.852 1.000 0.727 CB 1.443 12 residues pruned to eliminate duplicates Z: 8 8.281 1.920 0.454 0.608 0.857 0.857 CB 1.180 Z: 19 20.705 2.078 0.571 0.574 0.889 0.500 CA 1.567 19 residues pruned to eliminate duplicates Z: 98 65.829 2.245 0.875 0.497 0.948 0.546 CA 1.680 98 residues pruned to eliminate duplicates Z: 23 35.460 2.227 0.740 0.902 0.955 0.864 CA 1.458 23 residues pruned to eliminate duplicates Z: 20 19.353 2.132 0.660 0.518 0.895 0.526 CA 1.377 13 residues pruned to eliminate duplicates Z: 31 34.058 2.113 1.061 0.523 0.900 0.733 CB 1.552 31 residues pruned to eliminate duplicates Z: 37 35.843 2.180 0.965 0.476 0.917 0.528 CB 1.559 37 residues pruned to eliminate duplicates Z: 10 14.066 1.807 0.624 0.865 1.000 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 23 45.632 2.244 1.026 0.935 1.000 0.591 CA 1.491 23 residues pruned to eliminate duplicates Z: 47 48.963 2.229 0.972 0.542 0.957 0.717 CA 1.648 47 residues pruned to eliminate duplicates Z: 23 21.886 2.107 0.755 0.390 0.955 0.545 CA 1.485 23 residues pruned to eliminate duplicates Z: 21 37.543 2.321 0.731 0.934 1.000 0.850 CA 1.457 21 residues pruned to eliminate duplicates Z: 67 54.417 2.208 0.956 0.556 0.909 0.667 CB 1.615 66 residues pruned to eliminate duplicates Z: 71 56.900 2.226 0.998 0.492 0.914 0.643 CB 1.685 71 residues pruned to eliminate duplicates Z: 61 54.736 2.346 0.700 0.575 0.950 0.667 CA 1.736 61 residues pruned to eliminate duplicates Z: 35 17.407 1.796 0.666 0.363 0.853 0.529 CB 1.355 35 residues pruned to eliminate duplicates Z: 14 7.552 1.989 0.321 0.335 0.769 0.385 CB 1.241 14 residues pruned to eliminate duplicates Z: 44 40.293 2.219 0.978 0.489 0.884 0.558 CA 1.602 44 residues pruned to eliminate duplicates Z: 21 51.621 2.314 1.086 0.915 1.000 0.500 CA 1.690 21 residues pruned to eliminate duplicates Z: 25 21.324 1.967 0.814 0.469 0.833 0.458 CA 1.510 25 residues pruned to eliminate duplicates Z: 53 51.976 2.251 0.907 0.567 0.942 0.538 CA 1.670 53 residues pruned to eliminate duplicates Z: 10 11.715 1.800 0.524 0.791 0.889 0.667 CA 1.240 10 residues pruned to eliminate duplicates Z: 12 23.081 2.020 1.008 0.883 1.000 0.545 CB 1.241 12 residues pruned to eliminate duplicates Z: 55 52.647 2.278 0.893 0.560 0.926 0.611 CA 1.693 55 residues pruned to eliminate duplicates Z: 7 12.857 1.875 0.776 0.825 1.000 0.667 CA 1.190 Z: 71 40.433 2.055 0.765 0.530 0.886 0.571 CB 1.460 68 residues pruned to eliminate duplicates Z: 32 17.993 1.906 0.568 0.551 0.839 0.613 CB 1.227 32 residues pruned to eliminate duplicates Z: 22 34.352 2.303 0.536 0.898 1.000 0.810 CA 1.516 22 residues pruned to eliminate duplicates Z: 36 23.863 1.994 0.743 0.570 0.800 0.571 CB 1.355 36 residues pruned to eliminate duplicates Z: 28 33.328 2.165 1.037 0.485 0.963 0.481 CB 1.532 28 residues pruned to eliminate duplicates Z: 58 52.559 2.256 0.838 0.542 0.965 0.614 CA 1.671 58 residues pruned to eliminate duplicates Z: 15 18.773 2.125 0.907 0.447 0.929 0.714 CA 1.407 Z: 20 25.307 2.069 0.879 0.590 0.947 0.737 CB 1.447 21 residues pruned to eliminate duplicates Z: 12 15.455 2.003 0.669 0.774 0.818 0.364 CB 1.337 12 residues pruned to eliminate duplicates Z: 20 16.666 1.919 0.759 0.493 0.842 0.579 CB 1.355 20 residues pruned to eliminate duplicates Z: 11 9.829 1.877 0.851 0.839 0.600 0.400 CB 1.113 11 residues pruned to eliminate duplicates Z: 53 35.530 2.068 0.883 0.530 0.846 0.577 CB 1.452 53 residues pruned to eliminate duplicates Z: 9 2.641 1.541 0.318 0.278 0.500 0.500 CB 1.182 9 residues pruned to eliminate duplicates Z: 87 54.996 2.174 0.772 0.520 0.919 0.593 CA 1.643 87 residues pruned to eliminate duplicates Z: 21 43.914 2.358 0.971 0.930 0.950 0.600 CA 1.555 21 residues pruned to eliminate duplicates Z: 38 33.853 2.090 0.844 0.481 0.919 0.622 CA 1.602 38 residues pruned to eliminate duplicates Z: 16 20.943 2.305 0.841 0.410 0.867 0.600 CA 1.615 16 residues pruned to eliminate duplicates Z: 8 8.315 2.032 -0.057 0.694 1.000 0.857 CB 1.373 Z: 6 11.368 1.897 0.538 0.835 1.000 0.600 CB 1.305 7 residues pruned to eliminate duplicates Z: 18 22.641 2.133 0.646 0.536 0.941 0.588 CA 1.604 18 residues pruned to eliminate duplicates Z: 9 20.214 2.121 0.820 0.815 1.000 0.750 CA 1.408 9 residues pruned to eliminate duplicates Z: 8 4.367 1.819 0.067 0.560 0.714 0.571 CB 1.123 Z: 10 5.636 1.587 0.128 0.527 1.000 0.778 CB 1.022 Z: 41 35.008 2.116 0.944 0.451 0.900 0.650 CA 1.573 41 residues pruned to eliminate duplicates Z: 92 58.997 2.265 0.757 0.502 0.956 0.681 CA 1.623 107 residues pruned to eliminate duplicates Z: 9 6.685 1.866 0.439 0.592 0.750 0.750 CB 1.075 9 residues pruned to eliminate duplicates Z: 10 10.553 1.984 0.889 0.900 0.667 0.222 CB 1.006 10 residues pruned to eliminate duplicates Z: 7 4.644 1.666 0.821 0.424 0.667 0.500 CB 1.014 Z: 34 35.218 2.147 0.900 0.533 0.939 0.727 CB 1.548 34 residues pruned to eliminate duplicates Z: 21 17.268 2.020 0.410 0.607 0.850 0.600 CB 1.441 21 residues pruned to eliminate duplicates Z: 20 25.281 2.148 0.770 0.549 0.947 0.737 CA 1.534 21 residues pruned to eliminate duplicates Z: 19 18.014 1.965 0.706 0.489 0.833 0.556 CA 1.538 19 residues pruned to eliminate duplicates Z: 50 47.120 2.263 1.143 0.492 0.857 0.490 CA 1.631 50 residues pruned to eliminate duplicates Z: 20 19.217 1.926 0.750 0.482 0.947 0.526 CB 1.406 20 residues pruned to eliminate duplicates Z: 7 6.110 1.671 0.067 0.705 1.000 1.000 CB 1.161 5 residues pruned to eliminate duplicates Z: 23 12.446 1.936 0.565 0.309 0.727 0.455 CB 1.489 Z: 7 7.572 1.743 0.579 0.483 1.000 0.500 CB 1.143 Z: 58 37.507 2.121 0.794 0.488 0.912 0.579 CB 1.449 58 residues pruned to eliminate duplicates Z: 42 36.713 2.050 0.882 0.597 0.878 0.585 CB 1.543 44 residues pruned to eliminate duplicates Z: 14 30.771 2.158 1.059 0.742 1.000 0.923 CA 1.546 14 residues pruned to eliminate duplicates Z: 39 30.701 2.116 0.701 0.560 0.921 0.605 CB 1.418 39 residues pruned to eliminate duplicates Z: 63 56.802 2.299 0.797 0.555 0.952 0.597 CB 1.739 63 residues pruned to eliminate duplicates Z: 47 45.208 2.272 0.814 0.590 0.935 0.609 CB 1.587 47 residues pruned to eliminate duplicates Z: 26 17.057 1.964 0.765 0.353 0.800 0.480 CB 1.443 26 residues pruned to eliminate duplicates Z: 9 6.824 1.716 0.483 0.464 0.875 0.375 CA 1.125 Z: 120 73.137 2.245 0.829 0.544 0.916 0.613 CB 1.709 129 residues pruned to eliminate duplicates Z: 20 20.910 2.094 0.658 0.494 0.947 0.526 CA 1.468 17 residues pruned to eliminate duplicates Z: 13 26.895 2.075 0.870 0.857 1.000 0.750 CA 1.475 14 residues pruned to eliminate duplicates Z: 19 22.856 2.134 0.496 0.623 1.000 0.556 CA 1.502 20 residues pruned to eliminate duplicates Z: 7 13.991 1.871 1.026 0.814 1.000 0.833 N 1.147 Z: 9 23.506 2.094 0.982 0.637 1.000 0.875 CB 1.762 9 residues pruned to eliminate duplicates Z: 10 5.669 1.738 0.122 0.379 0.778 0.444 CB 1.417 Z: 10 5.124 1.796 0.043 0.413 0.778 0.556 CA 1.285 10 residues pruned to eliminate duplicates Z: 7 3.333 1.626 -0.098 0.505 0.833 0.500 CB 1.108 Z: 7 3.101 1.622 0.280 0.696 0.833 0.667 CB 0.612 Z: 43 37.482 2.140 0.861 0.546 0.929 0.643 CB 1.496 43 residues pruned to eliminate duplicates Z: 26 26.567 2.065 1.008 0.537 0.880 0.680 CA 1.405 26 residues pruned to eliminate duplicates Z: 11 12.781 1.732 0.831 0.818 0.800 0.600 CA 1.210 11 residues pruned to eliminate duplicates Z: 10 7.363 1.901 0.805 0.320 0.778 0.333 CA 1.121 10 residues pruned to eliminate duplicates Z: 21 16.561 1.890 0.596 0.521 0.900 0.550 CB 1.336 21 residues pruned to eliminate duplicates Z: 28 42.284 2.190 1.191 0.588 0.926 0.778 CA 1.683 28 residues pruned to eliminate duplicates Z: 20 18.478 2.091 0.424 0.550 0.947 0.526 CA 1.431 20 residues pruned to eliminate duplicates Z: 10 11.411 1.847 0.525 0.759 1.000 0.889 CA 1.073 10 residues pruned to eliminate duplicates Z: 42 31.051 2.055 0.699 0.564 0.878 0.610 CB 1.486 42 residues pruned to eliminate duplicates Z: 17 19.912 2.110 0.955 0.498 0.875 0.625 CB 1.382 17 residues pruned to eliminate duplicates Z: 12 7.522 1.724 -0.006 0.631 1.000 0.545 CB 1.170 15 residues pruned to eliminate duplicates Z: 11 25.014 2.114 0.905 0.857 1.000 0.500 CB 1.448 11 residues pruned to eliminate duplicates Z: 8 10.152 1.895 0.801 0.787 0.714 0.429 CB 1.223 8 residues pruned to eliminate duplicates Z: 50 53.860 2.195 1.081 0.525 0.959 0.694 CB 1.713 50 residues pruned to eliminate duplicates Z: 68 52.505 2.227 0.928 0.550 0.896 0.642 CB 1.588 68 residues pruned to eliminate duplicates Z: 67 48.311 2.111 0.987 0.497 0.939 0.697 CB 1.513 67 residues pruned to eliminate duplicates Z: 9 8.864 1.829 0.231 0.645 0.875 0.625 N 1.390 7 residues pruned to eliminate duplicates Z: 18 21.704 2.121 0.727 0.470 0.941 0.412 CA 1.574 18 residues pruned to eliminate duplicates Z: 61 41.315 2.117 0.815 0.475 0.917 0.600 CB 1.552 61 residues pruned to eliminate duplicates Z: 22 16.295 1.999 0.393 0.519 0.857 0.429 CA 1.462 22 residues pruned to eliminate duplicates Z: 45 36.076 2.110 1.100 0.468 0.909 0.682 CB 1.395 45 residues pruned to eliminate duplicates Z: 12 6.083 1.737 -0.140 0.498 1.000 0.636 CB 1.230 9 residues pruned to eliminate duplicates Z: 23 28.470 2.213 0.952 0.423 0.909 0.545 CB 1.675 23 residues pruned to eliminate duplicates Z: 92 72.872 2.310 0.971 0.531 0.956 0.692 CA 1.702 92 residues pruned to eliminate duplicates Z: 18 9.037 1.682 0.492 0.308 0.824 0.353 CB 1.312 18 residues pruned to eliminate duplicates Z: 11 4.045 1.577 0.379 0.178 0.700 0.500 CB 1.238 6 residues pruned to eliminate duplicates Z: 48 34.979 2.116 0.719 0.484 0.936 0.617 CB 1.523 48 residues pruned to eliminate duplicates Z: 45 44.362 2.112 1.102 0.526 0.955 0.773 CA 1.539 45 residues pruned to eliminate duplicates Z: 11 7.874 1.909 0.787 0.431 0.700 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 23 16.800 1.892 0.512 0.635 0.909 0.682 CB 1.214 23 residues pruned to eliminate duplicates Z: 16 13.191 1.989 0.602 0.434 0.867 0.467 CA 1.320 16 residues pruned to eliminate duplicates Z: 17 21.161 2.187 0.595 0.553 0.938 0.500 CA 1.536 17 residues pruned to eliminate duplicates Z: 7 2.781 1.492 0.101 0.352 0.833 0.333 CA 0.973 Z: 20 23.505 2.141 0.676 0.567 0.947 0.684 CB 1.486 20 residues pruned to eliminate duplicates Z: 9 9.617 1.732 0.403 0.826 0.875 0.500 CA 1.206 9 residues pruned to eliminate duplicates Z: 8 3.991 1.719 -0.052 0.511 1.000 0.714 CB 0.915 8 residues pruned to eliminate duplicates Z: 6 2.288 1.343 0.034 0.414 0.800 0.400 N 1.008 Z: 74 49.619 2.205 0.800 0.529 0.904 0.616 CB 1.572 74 residues pruned to eliminate duplicates Z: 6 2.636 1.076 0.207 0.742 1.000 0.600 N 0.731 Z: 16 18.974 1.955 1.208 0.492 0.867 0.600 CA 1.319 16 residues pruned to eliminate duplicates Z: 32 31.953 2.117 0.964 0.484 0.903 0.581 CA 1.552 32 residues pruned to eliminate duplicates Z: 83 40.991 2.088 0.596 0.460 0.927 0.598 CB 1.526 83 residues pruned to eliminate duplicates Z: 10 8.272 1.845 0.720 0.329 0.889 0.444 CB 1.179 10 residues pruned to eliminate duplicates Z: 6 3.533 1.665 0.366 0.293 0.800 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 19 15.675 2.086 0.610 0.464 0.833 0.556 CA 1.370 19 residues pruned to eliminate duplicates Z: 51 41.145 2.091 0.915 0.509 0.940 0.660 CA 1.532 51 residues pruned to eliminate duplicates Z: 34 27.207 2.052 0.722 0.505 0.909 0.545 CB 1.466 34 residues pruned to eliminate duplicates Z: 29 23.327 2.087 0.782 0.406 0.929 0.536 CA 1.409 37 residues pruned to eliminate duplicates Z: 7 2.498 1.544 0.054 0.514 0.667 0.667 CB 0.927 Z: 47 43.897 2.205 0.919 0.520 0.935 0.674 CB 1.604 47 residues pruned to eliminate duplicates Z: 55 43.230 2.166 0.823 0.552 0.889 0.704 CB 1.594 55 residues pruned to eliminate duplicates Z: 8 11.663 1.950 0.853 0.523 0.714 0.571 CA 1.669 8 residues pruned to eliminate duplicates Z: 32 29.625 2.011 0.695 0.664 1.000 0.581 CB 1.341 40 residues pruned to eliminate duplicates Z: 115 65.171 2.180 0.857 0.511 0.921 0.623 CA 1.618 115 residues pruned to eliminate duplicates Z: 21 31.969 2.269 0.396 0.942 1.000 0.950 CA 1.565 21 residues pruned to eliminate duplicates Z: 38 30.595 2.135 0.731 0.485 0.919 0.459 CB 1.504 38 residues pruned to eliminate duplicates Z: 11 4.511 1.588 0.024 0.353 0.900 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 96 60.787 2.207 0.949 0.516 0.905 0.621 CB 1.577 96 residues pruned to eliminate duplicates Z: 9 4.166 1.768 -0.138 0.715 0.875 0.625 CB 0.909 9 residues pruned to eliminate duplicates Z: 20 20.045 2.166 0.599 0.451 0.947 0.737 CB 1.474 20 residues pruned to eliminate duplicates Z: 15 8.746 1.860 0.688 0.273 0.857 0.571 CB 1.123 15 residues pruned to eliminate duplicates Z: 22 46.443 2.206 1.015 0.908 1.000 0.476 CA 1.619 22 residues pruned to eliminate duplicates Z: 8 20.862 2.100 0.967 0.850 1.000 0.857 CA 1.414 8 residues pruned to eliminate duplicates Z: 12 15.635 2.011 0.443 0.812 0.909 0.636 CA 1.362 12 residues pruned to eliminate duplicates Z: 19 14.574 2.055 0.514 0.446 0.889 0.611 CA 1.313 19 residues pruned to eliminate duplicates Z: 10 5.353 1.786 -0.242 0.450 0.889 0.222 C 1.561 7 residues pruned to eliminate duplicates Z: 30 40.887 2.334 0.736 0.669 0.931 0.552 CA 1.721 30 residues pruned to eliminate duplicates Z: 6 2.822 1.369 0.348 0.297 0.800 0.600 CB 1.073 Z: 25 26.342 2.065 0.852 0.462 0.917 0.667 CA 1.594 25 residues pruned to eliminate duplicates Z: 8 14.188 2.103 0.441 0.777 0.857 0.571 CB 1.616 8 residues pruned to eliminate duplicates Z: 9 12.579 1.768 0.565 0.838 1.000 0.500 CA 1.201 9 residues pruned to eliminate duplicates Z: 18 20.749 2.088 0.974 0.492 0.882 0.706 CA 1.395 18 residues pruned to eliminate duplicates Z: 10 8.788 2.083 0.123 0.436 0.889 0.556 CB 1.506 10 residues pruned to eliminate duplicates Z: 9 5.466 1.616 0.666 0.459 0.875 0.375 CB 0.856 Z: 42 35.447 2.146 0.864 0.476 0.927 0.732 CB 1.530 42 residues pruned to eliminate duplicates Z: 6 9.049 1.901 0.293 0.790 1.000 1.000 CB 1.277 Z: 21 20.194 2.002 0.616 0.479 0.900 0.500 CA 1.584 21 residues pruned to eliminate duplicates Z: 99 69.544 2.253 0.943 0.525 0.929 0.571 CB 1.686 99 residues pruned to eliminate duplicates Z: 39 31.672 2.079 0.938 0.432 0.895 0.526 CA 1.529 39 residues pruned to eliminate duplicates Z: 81 64.577 2.269 0.933 0.539 0.938 0.637 CA 1.689 81 residues pruned to eliminate duplicates Z: 13 8.266 1.904 0.559 0.361 0.833 0.333 CA 1.120 12 residues pruned to eliminate duplicates Z: 8 7.200 1.761 0.233 0.674 1.000 0.714 CB 1.068 11 residues pruned to eliminate duplicates Z: 52 39.645 2.158 0.982 0.479 0.882 0.667 CB 1.503 52 residues pruned to eliminate duplicates Z: 25 34.386 2.303 1.017 0.468 0.958 0.583 CA 1.628 25 residues pruned to eliminate duplicates Z: 20 28.611 2.216 0.854 0.582 0.895 0.842 CA 1.651 20 residues pruned to eliminate duplicates Z: 20 19.240 2.009 0.533 0.735 0.947 0.737 CB 1.225 20 residues pruned to eliminate duplicates Z: 22 17.611 1.923 0.584 0.652 1.000 0.714 CB 1.095 22 residues pruned to eliminate duplicates Z: 51 57.538 2.303 0.902 0.581 1.000 0.720 CA 1.718 51 residues pruned to eliminate duplicates Z: 23 11.097 1.971 0.679 0.242 0.818 0.409 CB 1.177 23 residues pruned to eliminate duplicates Z: 11 5.947 1.809 -0.128 0.562 0.900 0.600 CB 1.249 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.553 1.592 0.209 0.430 1.000 0.600 CB 0.637 6 residues pruned to eliminate duplicates Z: 20 20.117 2.096 0.581 0.518 0.895 0.368 CA 1.530 21 residues pruned to eliminate duplicates Z: 6 4.807 1.830 0.660 0.293 0.800 0.200 CA 1.115 6 residues pruned to eliminate duplicates Z: 20 20.136 2.131 0.566 0.483 0.947 0.474 CA 1.487 20 residues pruned to eliminate duplicates Z: 21 19.726 2.030 0.750 0.522 0.900 0.500 CA 1.350 21 residues pruned to eliminate duplicates Z: 23 18.905 1.897 0.622 0.479 0.909 0.227 CA 1.472 23 residues pruned to eliminate duplicates Z: 16 20.789 2.188 0.573 0.524 1.000 0.467 CA 1.523 16 residues pruned to eliminate duplicates Z: 19 22.240 2.134 0.632 0.480 1.000 0.444 CA 1.537 19 residues pruned to eliminate duplicates Z: 20 22.062 2.121 0.657 0.538 0.895 0.421 CA 1.551 19 residues pruned to eliminate duplicates Z: 10 15.322 1.879 0.709 0.777 1.000 0.667 CA 1.246 10 residues pruned to eliminate duplicates Z: 20 20.181 2.107 0.722 0.543 0.789 0.421 CA 1.550 20 residues pruned to eliminate duplicates Z: 18 22.616 2.174 0.658 0.511 0.941 0.294 CA 1.599 18 residues pruned to eliminate duplicates Z: 16 24.056 2.193 0.690 0.557 1.000 0.400 CA 1.585 16 residues pruned to eliminate duplicates Z: 22 18.049 1.971 0.581 0.456 0.905 0.429 CB 1.461 22 residues pruned to eliminate duplicates Z: 22 17.731 1.973 0.563 0.483 0.905 0.476 CB 1.410 22 residues pruned to eliminate duplicates Z: 65 47.455 2.227 0.860 0.514 0.891 0.562 CB 1.587 65 residues pruned to eliminate duplicates Z: 20 20.115 2.171 0.912 0.394 0.842 0.526 CB 1.476 20 residues pruned to eliminate duplicates Z: 22 19.666 2.102 0.777 0.407 0.905 0.524 CB 1.400 22 residues pruned to eliminate duplicates Z: 66 49.676 2.261 0.865 0.533 0.877 0.646 CB 1.614 66 residues pruned to eliminate duplicates Z: 54 39.074 2.208 0.981 0.514 0.830 0.566 CB 1.457 54 residues pruned to eliminate duplicates Z: 18 24.774 2.294 0.870 0.398 1.000 0.647 CB 1.559 18 residues pruned to eliminate duplicates Z: 47 41.336 2.310 0.797 0.554 0.870 0.500 CB 1.603 47 residues pruned to eliminate duplicates Z: 48 48.024 2.271 0.881 0.554 0.957 0.596 CB 1.626 48 residues pruned to eliminate duplicates Z: 38 33.068 2.159 0.695 0.494 0.946 0.595 CB 1.579 38 residues pruned to eliminate duplicates Z: 46 45.274 2.325 0.799 0.587 0.889 0.644 CB 1.670 46 residues pruned to eliminate duplicates Z: 52 44.539 2.219 0.960 0.532 0.902 0.549 CB 1.541 52 residues pruned to eliminate duplicates Z: 65 55.326 2.280 0.888 0.562 0.891 0.594 CB 1.699 65 residues pruned to eliminate duplicates Z: 64 43.771 2.212 0.791 0.519 0.873 0.635 CB 1.565 64 residues pruned to eliminate duplicates Z: 52 40.873 2.216 0.832 0.557 0.882 0.588 CB 1.512 52 residues pruned to eliminate duplicates Z: 94 63.868 2.247 0.976 0.523 0.903 0.667 CB 1.615 193 residues pruned to eliminate duplicates Z: 25 20.635 2.136 0.770 0.333 0.875 0.542 CB 1.528 25 residues pruned to eliminate duplicates Z: 52 47.834 2.245 0.912 0.564 0.922 0.608 CB 1.591 52 residues pruned to eliminate duplicates Z: 47 52.398 2.319 1.031 0.588 0.913 0.565 CB 1.651 47 residues pruned to eliminate duplicates Z: 70 48.704 2.182 0.848 0.512 0.899 0.565 CB 1.598 70 residues pruned to eliminate duplicates Z: 49 49.054 2.275 0.983 0.544 0.938 0.708 CB 1.603 49 residues pruned to eliminate duplicates Z: 96 64.414 2.219 0.912 0.545 0.926 0.642 CB 1.609 96 residues pruned to eliminate duplicates Z: 48 50.634 2.287 0.943 0.588 0.915 0.638 CA 1.670 48 residues pruned to eliminate duplicates Z: 88 57.297 2.197 0.934 0.492 0.931 0.632 CA 1.565 27 residues pruned to eliminate duplicates Z: 24 37.877 2.234 0.682 0.844 1.000 0.826 CA 1.564 24 residues pruned to eliminate duplicates Z: 49 49.445 2.267 1.029 0.572 0.917 0.625 CB 1.579 49 residues pruned to eliminate duplicates Z: 39 34.291 2.147 0.944 0.512 0.816 0.579 CB 1.614 39 residues pruned to eliminate duplicates Z: 45 46.074 2.265 0.871 0.559 0.955 0.591 CA 1.622 45 residues pruned to eliminate duplicates Z: 33 36.428 2.187 0.949 0.591 0.875 0.562 CA 1.583 33 residues pruned to eliminate duplicates Z: 50 43.576 2.186 0.893 0.549 0.898 0.551 CA 1.597 50 residues pruned to eliminate duplicates Z: 46 49.104 2.266 0.976 0.537 0.956 0.422 CA 1.650 46 residues pruned to eliminate duplicates Z: 30 46.531 2.234 1.168 0.659 0.931 0.517 CA 1.655 30 residues pruned to eliminate duplicates Z: 47 45.286 2.275 1.052 0.562 0.870 0.478 CB 1.548 47 residues pruned to eliminate duplicates Z: 30 44.614 2.282 1.270 0.636 0.862 0.379 CA 1.632 30 residues pruned to eliminate duplicates Z: 48 51.089 2.293 1.101 0.559 0.915 0.468 CB 1.597 48 residues pruned to eliminate duplicates Z: 32 37.921 2.218 0.931 0.610 0.903 0.419 CA 1.586 32 residues pruned to eliminate duplicates Z: 31 47.344 2.294 1.005 0.649 0.967 0.500 CA 1.692 31 residues pruned to eliminate duplicates Z: 47 49.027 2.310 1.002 0.569 0.891 0.587 CB 1.640 47 residues pruned to eliminate duplicates Z: 30 44.974 2.296 1.124 0.647 0.897 0.448 CA 1.665 30 residues pruned to eliminate duplicates Z: 47 46.980 2.253 0.984 0.557 0.891 0.457 CA 1.645 47 residues pruned to eliminate duplicates Z: 23 43.518 2.262 0.914 0.925 1.000 0.682 CA 1.504 23 residues pruned to eliminate duplicates Z: 31 43.906 2.274 1.049 0.624 0.933 0.467 CA 1.639 31 residues pruned to eliminate duplicates Z: 30 45.698 2.301 1.115 0.644 0.931 0.655 CA 1.637 30 residues pruned to eliminate duplicates Z: 31 50.187 2.288 1.080 0.658 1.000 0.600 CA 1.664 31 residues pruned to eliminate duplicates Z: 65 47.323 2.222 0.857 0.518 0.906 0.562 CA 1.554 47 residues pruned to eliminate duplicates Z: 6 7.002 1.608 0.829 0.451 1.000 0.600 CB 1.120 6 residues pruned to eliminate duplicates Z: 34 46.300 2.209 1.100 0.595 0.970 0.455 CA 1.638 34 residues pruned to eliminate duplicates Z: 46 50.447 2.326 0.981 0.566 0.933 0.600 CB 1.639 46 residues pruned to eliminate duplicates Z: 102 58.463 2.136 0.902 0.511 0.901 0.574 CB 1.572 91 residues pruned to eliminate duplicates Z: 6 4.463 1.481 0.576 0.496 1.000 0.400 N 0.858 6 residues pruned to eliminate duplicates Z: 42 40.351 2.183 0.944 0.534 0.951 0.756 CA 1.510 42 residues pruned to eliminate duplicates Z: 25 20.651 2.117 0.729 0.450 0.833 0.583 CA 1.455 25 residues pruned to eliminate duplicates Z: 20 22.599 2.084 0.761 0.556 0.947 0.737 CA 1.413 20 residues pruned to eliminate duplicates Z: 47 42.089 2.172 0.913 0.531 0.957 0.739 CA 1.515 47 residues pruned to eliminate duplicates Z: 60 41.910 2.145 0.890 0.484 0.898 0.678 CA 1.523 60 residues pruned to eliminate duplicates Z: 19 30.652 2.206 0.852 0.596 1.000 0.833 CB 1.612 19 residues pruned to eliminate duplicates Z: 47 43.491 2.211 0.907 0.522 0.913 0.674 CA 1.630 47 residues pruned to eliminate duplicates Z: 47 49.274 2.205 1.070 0.559 0.935 0.696 CA 1.608 47 residues pruned to eliminate duplicates Z: 20 24.074 2.163 0.777 0.549 0.947 0.737 CB 1.446 20 residues pruned to eliminate duplicates Z: 49 41.346 2.154 0.948 0.512 0.896 0.667 CA 1.568 49 residues pruned to eliminate duplicates Z: 19 24.516 2.127 0.786 0.569 0.944 0.833 CB 1.507 19 residues pruned to eliminate duplicates Z: 10 12.896 2.083 0.684 0.435 0.778 0.556 CB 1.684 10 residues pruned to eliminate duplicates Z: 47 43.679 2.194 1.051 0.515 0.891 0.652 CB 1.582 47 residues pruned to eliminate duplicates Z: 57 47.662 2.163 0.974 0.505 0.946 0.732 CA 1.568 57 residues pruned to eliminate duplicates Z: 69 49.411 2.089 0.945 0.482 0.985 0.632 CB 1.525 69 residues pruned to eliminate duplicates Z: 40 36.952 2.124 0.969 0.500 0.897 0.667 CA 1.577 40 residues pruned to eliminate duplicates Z: 11 23.267 2.197 1.132 0.553 0.900 0.600 CA 1.657 11 residues pruned to eliminate duplicates Z: 73 46.726 2.072 0.892 0.530 0.903 0.597 CB 1.511 52 residues pruned to eliminate duplicates Z: 6 3.990 1.405 0.811 0.338 1.000 0.800 CA 0.837 6 residues pruned to eliminate duplicates Z: 31 44.320 2.203 1.273 0.542 0.933 0.633 CA 1.662 31 residues pruned to eliminate duplicates Z: 76 39.913 2.021 0.807 0.491 0.893 0.653 CB 1.425 76 residues pruned to eliminate duplicates Z: 38 42.303 2.193 1.098 0.461 0.946 0.757 CA 1.662 38 residues pruned to eliminate duplicates Z: 46 37.277 2.124 0.938 0.455 0.911 0.578 CA 1.552 46 residues pruned to eliminate duplicates Z: 51 35.293 2.065 0.836 0.451 0.900 0.580 CB 1.538 51 residues pruned to eliminate duplicates Z: 45 37.727 2.118 0.937 0.458 0.932 0.682 CA 1.554 45 residues pruned to eliminate duplicates Z: 53 40.371 2.060 0.971 0.472 0.923 0.654 CA 1.537 53 residues pruned to eliminate duplicates Z: 31 39.263 2.213 1.106 0.518 0.933 0.667 CA 1.618 31 residues pruned to eliminate duplicates Z: 35 34.512 2.137 1.101 0.468 0.853 0.647 CA 1.595 35 residues pruned to eliminate duplicates Z: 51 44.545 2.106 0.942 0.481 0.980 0.660 CA 1.603 51 residues pruned to eliminate duplicates Z: 55 42.654 2.071 0.879 0.525 0.926 0.667 CB 1.572 55 residues pruned to eliminate duplicates Z: 48 48.533 2.151 1.095 0.554 0.936 0.809 CB 1.592 48 residues pruned to eliminate duplicates Z: 33 36.139 2.138 1.066 0.528 0.906 0.781 CA 1.553 33 residues pruned to eliminate duplicates Z: 62 43.752 2.123 0.842 0.494 0.934 0.656 CA 1.542 62 residues pruned to eliminate duplicates Z: 67 49.385 2.131 0.885 0.528 0.939 0.682 CB 1.567 67 residues pruned to eliminate duplicates Z: 40 36.391 2.096 0.869 0.491 0.949 0.615 CA 1.582 40 residues pruned to eliminate duplicates Z: 24 27.334 2.097 0.990 0.416 0.913 0.696 CA 1.634 24 residues pruned to eliminate duplicates Z: 41 37.042 2.113 1.012 0.465 0.900 0.625 CA 1.585 41 residues pruned to eliminate duplicates Z: 42 39.704 2.125 0.981 0.482 0.951 0.683 CA 1.577 42 residues pruned to eliminate duplicates Z: 39 34.250 2.136 0.877 0.427 0.974 0.605 CA 1.535 39 residues pruned to eliminate duplicates Z: 44 33.908 2.107 0.877 0.451 0.930 0.651 CA 1.478 44 residues pruned to eliminate duplicates Z: 21 17.592 1.925 0.651 0.478 0.900 0.550 CB 1.406 21 residues pruned to eliminate duplicates Z: 43 30.684 2.081 0.823 0.448 0.905 0.595 CA 1.455 43 residues pruned to eliminate duplicates Z: 44 27.808 1.999 0.906 0.429 0.860 0.558 CB 1.393 44 residues pruned to eliminate duplicates Z: 27 25.038 2.034 0.918 0.464 0.885 0.615 CB 1.476 27 residues pruned to eliminate duplicates Z: 14 7.639 1.814 0.532 0.411 0.769 0.538 CB 1.088 33 residues pruned to eliminate duplicates Z: 19 13.520 1.933 0.689 0.342 0.833 0.444 CB 1.392 19 residues pruned to eliminate duplicates Z: 22 11.406 1.779 0.771 0.391 0.762 0.524 CB 1.164 22 residues pruned to eliminate duplicates Z: 51 37.065 2.038 0.860 0.466 0.940 0.620 CA 1.523 51 residues pruned to eliminate duplicates Z: 58 27.025 1.950 0.607 0.491 0.895 0.544 CB 1.287 59 residues pruned to eliminate duplicates Z: 6 5.644 1.644 0.649 0.417 1.000 0.800 CA 1.016 6 residues pruned to eliminate duplicates Z: 13 8.209 1.665 0.942 0.452 0.833 0.667 CB 0.924 13 residues pruned to eliminate duplicates Z: 70 47.223 2.067 1.051 0.498 0.928 0.652 CB 1.448 70 residues pruned to eliminate duplicates Z: 36 22.878 2.054 0.693 0.427 0.829 0.486 CB 1.449 36 residues pruned to eliminate duplicates Z: 12 11.995 1.658 0.915 0.491 0.909 0.545 CA 1.264 12 residues pruned to eliminate duplicates Z: 90 50.364 2.083 0.797 0.529 0.933 0.685 CB 1.487 90 residues pruned to eliminate duplicates Z: 6 3.816 1.473 0.457 0.346 1.000 0.400 N 0.940 6 residues pruned to eliminate duplicates Z: 24 12.313 1.864 0.311 0.542 0.913 0.609 CB 1.105 24 residues pruned to eliminate duplicates Z: 25 12.441 1.820 0.404 0.527 0.833 0.542 CB 1.162 25 residues pruned to eliminate duplicates Z: 22 17.557 1.980 0.567 0.618 0.905 0.667 CB 1.220 22 residues pruned to eliminate duplicates Z: 72 41.313 2.067 0.778 0.514 0.873 0.676 CB 1.506 72 residues pruned to eliminate duplicates Z: 23 18.022 1.946 0.660 0.616 0.909 0.682 CB 1.172 23 residues pruned to eliminate duplicates Z: 25 14.532 1.844 0.457 0.562 0.917 0.667 CB 1.134 25 residues pruned to eliminate duplicates Z: 23 18.242 1.924 0.561 0.645 0.955 0.773 CB 1.185 22 residues pruned to eliminate duplicates Z: 13 20.895 2.025 0.519 0.879 1.000 0.917 CA 1.422 13 residues pruned to eliminate duplicates Z: 25 17.500 1.887 0.517 0.594 0.958 0.708 CB 1.191 25 residues pruned to eliminate duplicates Z: 23 17.805 1.952 0.554 0.592 0.955 0.500 CB 1.200 23 residues pruned to eliminate duplicates Z: 21 19.350 1.986 0.727 0.681 0.900 0.700 CB 1.188 21 residues pruned to eliminate duplicates Z: 22 20.462 1.990 0.675 0.641 1.000 0.667 CB 1.174 22 residues pruned to eliminate duplicates Z: 12 25.952 2.139 0.796 0.885 1.000 0.909 CA 1.471 12 residues pruned to eliminate duplicates Z: 22 22.002 1.986 0.791 0.636 0.952 0.667 CB 1.248 22 residues pruned to eliminate duplicates Z: 26 18.752 1.902 0.693 0.548 0.960 0.720 CB 1.158 22 residues pruned to eliminate duplicates Z: 16 19.508 1.825 0.882 0.703 0.933 0.600 CB 1.306 16 residues pruned to eliminate duplicates Z: 31 18.905 1.903 0.620 0.611 0.833 0.300 CB 1.210 19 residues pruned to eliminate duplicates Z: 8 14.006 1.942 0.685 0.724 1.000 0.143 CA 1.322 8 residues pruned to eliminate duplicates Z: 32 22.815 1.930 0.693 0.576 0.903 0.484 CB 1.290 31 residues pruned to eliminate duplicates Z: 9 19.093 2.128 0.569 0.886 1.000 0.625 CB 1.459 9 residues pruned to eliminate duplicates Z: 18 20.595 2.205 0.805 0.513 0.824 0.529 CA 1.505 18 residues pruned to eliminate duplicates Z: 19 24.857 2.163 0.798 0.550 0.944 0.500 CA 1.519 19 residues pruned to eliminate duplicates Z: 20 18.944 2.109 0.696 0.453 0.895 0.579 CA 1.425 20 residues pruned to eliminate duplicates Z: 19 24.634 2.194 0.722 0.530 1.000 0.611 CA 1.491 19 residues pruned to eliminate duplicates Z: 20 20.493 2.156 0.582 0.483 1.000 0.684 CA 1.402 20 residues pruned to eliminate duplicates Z: 80 63.493 2.288 0.846 0.545 0.937 0.570 CA 1.728 80 residues pruned to eliminate duplicates Z: 19 23.130 2.106 0.709 0.557 1.000 0.556 CA 1.434 19 residues pruned to eliminate duplicates Z: 85 60.673 2.303 0.728 0.515 0.964 0.595 CA 1.700 85 residues pruned to eliminate duplicates Z: 109 70.357 2.289 0.852 0.534 0.917 0.583 CA 1.685 109 residues pruned to eliminate duplicates Z: 67 45.445 2.280 0.632 0.511 0.909 0.636 CA 1.636 67 residues pruned to eliminate duplicates Z: 119 67.447 2.254 0.793 0.506 0.924 0.593 CB 1.653 119 residues pruned to eliminate duplicates Z: 88 54.981 2.261 0.722 0.512 0.908 0.586 CA 1.648 88 residues pruned to eliminate duplicates Z: 92 53.584 2.259 0.767 0.475 0.879 0.604 CA 1.642 92 residues pruned to eliminate duplicates Z: 69 57.738 2.319 0.782 0.545 0.985 0.574 CA 1.646 69 residues pruned to eliminate duplicates Z: 88 54.503 2.269 0.698 0.512 0.908 0.529 CA 1.651 88 residues pruned to eliminate duplicates Z: 49 52.611 2.354 0.774 0.566 0.979 0.625 CA 1.742 49 residues pruned to eliminate duplicates Z: 135 67.807 2.229 0.815 0.469 0.903 0.537 CA 1.655 135 residues pruned to eliminate duplicates Z: 49 46.677 2.332 0.707 0.562 0.938 0.688 CA 1.700 49 residues pruned to eliminate duplicates Z: 47 50.755 2.368 0.795 0.566 0.957 0.609 CA 1.727 47 residues pruned to eliminate duplicates Z: 68 48.054 2.274 0.714 0.540 0.910 0.701 CA 1.592 68 residues pruned to eliminate duplicates Z: 139 75.700 2.263 0.865 0.507 0.899 0.558 CB 1.688 299 residues pruned to eliminate duplicates Z: 9 19.198 2.119 1.015 0.552 1.000 0.500 CA 1.511 9 residues pruned to eliminate duplicates Z: 152 78.234 2.245 0.831 0.513 0.927 0.583 CB 1.648 152 residues pruned to eliminate duplicates Z: 21 22.969 2.252 0.795 0.386 0.900 0.600 CB 1.594 21 residues pruned to eliminate duplicates Z: 117 79.146 2.300 0.985 0.519 0.931 0.655 CB 1.696 117 residues pruned to eliminate duplicates Z: 51 43.543 2.307 0.702 0.519 0.920 0.500 CA 1.673 51 residues pruned to eliminate duplicates Z: 76 60.517 2.284 0.916 0.527 0.933 0.627 CA 1.667 76 residues pruned to eliminate duplicates Z: 14 28.767 2.524 0.437 0.722 1.000 0.769 CA 1.801 14 residues pruned to eliminate duplicates Z: 79 49.193 2.214 0.732 0.494 0.885 0.577 CA 1.652 79 residues pruned to eliminate duplicates Z: 73 52.617 2.185 0.804 0.503 0.944 0.611 CA 1.661 73 residues pruned to eliminate duplicates Z: 52 49.918 2.302 0.643 0.577 0.980 0.627 CA 1.750 52 residues pruned to eliminate duplicates Z: 70 56.916 2.312 0.803 0.523 0.957 0.638 CA 1.680 70 residues pruned to eliminate duplicates Z: 54 53.573 2.276 0.857 0.566 0.962 0.717 CA 1.697 54 residues pruned to eliminate duplicates Z: 33 36.431 2.313 0.617 0.564 0.969 0.625 CA 1.671 33 residues pruned to eliminate duplicates Z: 32 47.001 2.349 0.859 0.596 1.000 0.645 CA 1.764 32 residues pruned to eliminate duplicates Z: 112 63.059 2.202 0.791 0.511 0.919 0.667 CB 1.633 112 residues pruned to eliminate duplicates Z: 82 55.191 2.204 0.868 0.502 0.914 0.556 CA 1.627 82 residues pruned to eliminate duplicates Z: 51 60.349 2.325 0.967 0.611 0.960 0.700 CA 1.749 51 residues pruned to eliminate duplicates Z: 77 58.932 2.246 0.878 0.514 0.908 0.579 CB 1.741 77 residues pruned to eliminate duplicates Z: 33 40.590 2.323 0.700 0.570 0.938 0.500 CA 1.812 33 residues pruned to eliminate duplicates Z: 53 52.179 2.277 0.886 0.570 0.904 0.577 CA 1.743 53 residues pruned to eliminate duplicates Z: 79 66.953 2.312 0.898 0.555 0.962 0.603 CA 1.704 79 residues pruned to eliminate duplicates Z: 50 61.716 2.349 0.913 0.598 1.000 0.612 CA 1.788 50 residues pruned to eliminate duplicates Z: 131 68.434 2.205 0.824 0.516 0.915 0.577 CB 1.606 131 residues pruned to eliminate duplicates Z: 67 58.027 2.264 0.830 0.543 0.985 0.545 CB 1.679 67 residues pruned to eliminate duplicates Z: 51 55.245 2.331 0.857 0.593 0.940 0.580 CA 1.757 51 residues pruned to eliminate duplicates Z: 78 70.086 2.328 0.952 0.560 0.935 0.584 CB 1.774 78 residues pruned to eliminate duplicates Z: 69 63.438 2.313 0.931 0.553 0.941 0.662 CA 1.738 69 residues pruned to eliminate duplicates Z: 121 74.372 2.273 0.826 0.558 0.908 0.625 CB 1.702 121 residues pruned to eliminate duplicates Z: 23 41.713 2.363 0.972 0.618 0.955 0.682 CA 1.788 23 residues pruned to eliminate duplicates Z: 36 42.663 2.264 0.884 0.564 0.886 0.486 CB 1.795 36 residues pruned to eliminate duplicates Z: 33 37.635 2.226 0.906 0.500 0.906 0.719 CA 1.729 33 residues pruned to eliminate duplicates Z: 69 61.343 2.302 0.838 0.534 0.971 0.618 CA 1.753 69 residues pruned to eliminate duplicates Z: 51 57.199 2.319 0.859 0.593 0.980 0.560 CA 1.751 51 residues pruned to eliminate duplicates Z: 60 59.092 2.312 0.879 0.571 0.983 0.644 CA 1.682 60 residues pruned to eliminate duplicates Z: 23 33.296 2.170 0.950 0.541 0.955 0.682 CA 1.689 23 residues pruned to eliminate duplicates Z: 101 68.059 2.233 0.931 0.496 0.930 0.600 CB 1.704 101 residues pruned to eliminate duplicates Z: 51 55.581 2.331 0.810 0.594 0.980 0.740 CA 1.738 51 residues pruned to eliminate duplicates Z: 93 69.437 2.300 0.882 0.526 0.946 0.533 CA 1.724 93 residues pruned to eliminate duplicates Z: 51 59.077 2.318 0.927 0.572 0.960 0.580 CA 1.818 51 residues pruned to eliminate duplicates Z: 19 31.693 2.309 0.772 0.579 1.000 0.778 CA 1.692 19 residues pruned to eliminate duplicates Z: 122 71.354 2.233 0.883 0.546 0.884 0.636 CB 1.668 122 residues pruned to eliminate duplicates Z: 118 78.908 2.268 0.925 0.562 0.923 0.650 CB 1.705 118 residues pruned to eliminate duplicates Z: 73 58.035 2.293 0.746 0.546 0.958 0.583 CA 1.705 73 residues pruned to eliminate duplicates Z: 23 24.504 2.119 0.909 0.451 0.864 0.591 CA 1.572 23 residues pruned to eliminate duplicates Z: 91 68.641 2.284 0.930 0.510 0.967 0.678 CA 1.680 91 residues pruned to eliminate duplicates Z: 54 55.246 2.282 0.863 0.565 0.962 0.698 CA 1.741 54 residues pruned to eliminate duplicates Z: 53 51.698 2.268 0.858 0.554 0.923 0.635 CA 1.749 53 residues pruned to eliminate duplicates Z: 25 28.632 2.153 0.900 0.455 0.958 0.667 CB 1.561 25 residues pruned to eliminate duplicates Z: 34 29.879 2.157 0.803 0.419 0.939 0.576 CB 1.549 34 residues pruned to eliminate duplicates Z: 68 63.070 2.316 0.891 0.553 0.955 0.612 CB 1.749 68 residues pruned to eliminate duplicates Z: 126 74.308 2.223 0.910 0.516 0.928 0.624 CA 1.660 126 residues pruned to eliminate duplicates Z: 62 50.454 2.247 0.859 0.490 0.934 0.721 CA 1.672 62 residues pruned to eliminate duplicates Z: 89 59.282 2.202 0.900 0.509 0.932 0.659 CA 1.606 89 residues pruned to eliminate duplicates Z: 45 43.672 2.231 1.075 0.473 0.909 0.636 CA 1.608 45 residues pruned to eliminate duplicates Z: 62 56.365 2.244 0.983 0.504 0.951 0.721 CB 1.699 62 residues pruned to eliminate duplicates Z: 57 38.344 2.179 0.865 0.401 0.875 0.554 CB 1.598 57 residues pruned to eliminate duplicates Z: 90 60.893 2.216 0.894 0.530 0.910 0.607 CB 1.640 90 residues pruned to eliminate duplicates Z: 48 43.461 2.182 0.890 0.492 0.957 0.638 CA 1.618 48 residues pruned to eliminate duplicates Z: 58 39.708 2.153 0.792 0.517 0.877 0.544 CB 1.529 58 residues pruned to eliminate duplicates Z: 121 78.568 2.267 0.885 0.541 0.942 0.617 CA 1.711 121 residues pruned to eliminate duplicates Z: 41 34.985 2.276 0.904 0.411 0.875 0.550 CA 1.600 41 residues pruned to eliminate duplicates Z: 103 61.441 2.217 0.850 0.503 0.902 0.696 CB 1.640 103 residues pruned to eliminate duplicates Z: 50 38.186 2.136 0.904 0.458 0.878 0.592 CA 1.596 50 residues pruned to eliminate duplicates Z: 79 61.861 2.307 0.958 0.519 0.897 0.667 CA 1.696 79 residues pruned to eliminate duplicates Z: 26 32.512 2.230 0.928 0.470 0.920 0.560 CA 1.694 26 residues pruned to eliminate duplicates Z: 66 61.161 2.306 0.918 0.539 0.954 0.631 CA 1.731 66 residues pruned to eliminate duplicates Z: 78 58.556 2.274 0.848 0.533 0.909 0.610 CA 1.690 78 residues pruned to eliminate duplicates Z: 48 50.802 2.308 0.994 0.510 0.936 0.617 CA 1.702 48 residues pruned to eliminate duplicates Z: 90 61.455 2.220 0.930 0.505 0.921 0.596 CB 1.641 90 residues pruned to eliminate duplicates Z: 75 60.185 2.285 0.865 0.528 0.946 0.689 CA 1.689 75 residues pruned to eliminate duplicates Z: 123 73.357 2.240 0.853 0.530 0.934 0.631 CB 1.662 123 residues pruned to eliminate duplicates Z: 11 13.381 2.102 1.135 0.433 0.800 0.300 CA 1.264 11 residues pruned to eliminate duplicates Z: 48 46.160 2.184 0.954 0.530 0.936 0.766 CA 1.636 48 residues pruned to eliminate duplicates Z: 110 74.965 2.280 0.928 0.543 0.936 0.633 CB 1.673 110 residues pruned to eliminate duplicates Z: 16 27.326 2.180 1.142 0.604 0.867 0.533 CA 1.580 16 residues pruned to eliminate duplicates Z: 52 46.194 2.247 0.948 0.453 0.941 0.510 CA 1.648 52 residues pruned to eliminate duplicates Z: 79 69.259 2.321 0.972 0.558 0.936 0.692 CA 1.731 79 residues pruned to eliminate duplicates Z: 28 46.086 2.339 1.158 0.568 0.963 0.704 CA 1.709 28 residues pruned to eliminate duplicates Z: 57 44.376 2.202 0.930 0.422 0.911 0.607 CB 1.662 57 residues pruned to eliminate duplicates Z: 37 41.265 2.302 1.096 0.449 0.917 0.611 CA 1.638 37 residues pruned to eliminate duplicates Z: 71 53.417 2.205 0.947 0.512 0.929 0.629 CB 1.583 71 residues pruned to eliminate duplicates Z: 41 34.568 2.227 1.038 0.410 0.825 0.575 CA 1.605 41 residues pruned to eliminate duplicates Z: 21 11.307 1.920 0.885 0.214 0.800 0.450 CA 1.224 21 residues pruned to eliminate duplicates Z: 43 30.957 2.082 0.684 0.524 0.905 0.595 CB 1.469 43 residues pruned to eliminate duplicates Z: 71 61.144 2.259 1.046 0.504 0.943 0.686 CB 1.670 71 residues pruned to eliminate duplicates Z: 22 17.009 1.971 0.869 0.404 0.762 0.429 CA 1.463 22 residues pruned to eliminate duplicates Z: 102 52.569 2.121 0.891 0.482 0.871 0.545 CB 1.525 102 residues pruned to eliminate duplicates Z: 70 52.501 2.229 0.899 0.516 0.913 0.623 CB 1.610 70 residues pruned to eliminate duplicates Z: 23 21.303 2.065 0.680 0.449 0.909 0.500 CA 1.517 23 residues pruned to eliminate duplicates Z: 70 52.834 2.234 0.923 0.529 0.899 0.594 CB 1.602 70 residues pruned to eliminate duplicates Z: 122 74.238 2.224 0.939 0.518 0.942 0.603 CB 1.632 122 residues pruned to eliminate duplicates Z: 112 77.175 2.253 0.964 0.545 0.946 0.640 CB 1.675 107 residues pruned to eliminate duplicates Z: 6 3.955 1.654 0.850 0.390 0.800 0.800 CA 0.812 6 residues pruned to eliminate duplicates Z: 122 77.494 2.252 0.890 0.542 0.942 0.645 CA 1.687 122 residues pruned to eliminate duplicates Z: 34 30.377 2.092 0.764 0.601 0.879 0.606 CB 1.481 34 residues pruned to eliminate duplicates Z: 102 75.506 2.296 0.949 0.518 0.950 0.634 CA 1.735 102 residues pruned to eliminate duplicates Z: 43 28.085 2.086 0.665 0.477 0.881 0.548 CB 1.449 43 residues pruned to eliminate duplicates Z: 71 54.626 2.199 1.002 0.521 0.929 0.629 CB 1.565 71 residues pruned to eliminate duplicates Z: 138 79.224 2.232 0.921 0.521 0.956 0.635 CB 1.618 138 residues pruned to eliminate duplicates Z: 90 53.608 2.163 0.872 0.492 0.899 0.562 CB 1.574 90 residues pruned to eliminate duplicates Z: 8 2.605 1.334 0.133 0.517 0.857 0.571 CB 0.747 8 residues pruned to eliminate duplicates Z: 45 31.746 2.070 0.774 0.527 0.864 0.545 CB 1.469 45 residues pruned to eliminate duplicates Z: 55 47.048 2.165 1.022 0.534 0.889 0.630 CB 1.591 55 residues pruned to eliminate duplicates Z: 7 3.311 1.576 0.176 0.480 0.833 0.333 CA 0.892 7 residues pruned to eliminate duplicates Z: 21 24.954 2.092 0.693 0.682 0.900 0.750 CB 1.480 21 residues pruned to eliminate duplicates Z: 28 21.076 1.839 0.575 0.587 0.889 0.593 CB 1.450 22 residues pruned to eliminate duplicates Z: 13 22.961 2.060 0.670 0.873 1.000 0.667 CA 1.403 13 residues pruned to eliminate duplicates Z: 20 24.784 2.033 0.657 0.690 0.947 0.684 CB 1.498 20 residues pruned to eliminate duplicates Z: 21 23.092 2.043 0.772 0.671 0.850 0.650 CB 1.433 21 residues pruned to eliminate duplicates Z: 68 48.002 2.201 0.885 0.522 0.881 0.567 CB 1.570 68 residues pruned to eliminate duplicates Z: 23 22.324 1.993 0.699 0.648 0.909 0.591 CB 1.347 23 residues pruned to eliminate duplicates Z: 23 24.545 2.042 0.920 0.662 0.864 0.682 CB 1.331 23 residues pruned to eliminate duplicates Z: 19 24.063 2.097 0.782 0.748 0.889 0.722 CB 1.369 19 residues pruned to eliminate duplicates Z: 25 18.114 1.947 0.657 0.593 0.875 0.583 CB 1.198 25 residues pruned to eliminate duplicates Z: 91 62.491 2.210 0.941 0.517 0.933 0.700 CB 1.618 91 residues pruned to eliminate duplicates Z: 127 75.783 2.205 0.925 0.519 0.944 0.595 CB 1.652 127 residues pruned to eliminate duplicates Z: 42 33.302 2.128 0.814 0.512 0.927 0.537 CB 1.437 47 residues pruned to eliminate duplicates Z: 7 5.698 1.710 0.891 0.307 0.833 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 71 47.595 2.139 0.992 0.502 0.900 0.629 CB 1.481 71 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 11 B: 5 C: 5 D: 171 CC for partial structure against native data = 26.98 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.552, Connect. = 0.663 for dens.mod. cycle 1 = 0.301, Contrast = 0.662, Connect. = 0.711 for dens.mod. cycle 2 = 0.301, Contrast = 0.769, Connect. = 0.754 for dens.mod. cycle 3 = 0.301, Contrast = 0.787, Connect. = 0.761 for dens.mod. cycle 4 = 0.301, Contrast = 0.806, Connect. = 0.766 for dens.mod. cycle 5 = 0.301, Contrast = 0.816, Connect. = 0.770 for dens.mod. cycle 6 = 0.301, Contrast = 0.824, Connect. = 0.773 for dens.mod. cycle 7 = 0.301, Contrast = 0.828, Connect. = 0.775 for dens.mod. cycle 8 TimeTaking 172.1