null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:01:26 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.ins Phases from ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.phi Native data from ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.hkl Listing output to ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.lst Phases output to ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.phs Poly-Ala trace output to ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 33222 Reflections read from file ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.phi 33222 Reflections read from file ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.hkl 33222 Unique data, highest resolution = 1.833 Angstroms Anisotropic scaling: intensities multiplied by -0.000320h^2 +0.000046k^2 +0.000002l^2 +0.000000kl -0.000314hl +0.000000hk 1040 Reflections with d > 2.033 and 0 in range 2.033 > d > 1.833 added Density sharpening factor set to 1.00 Fourier grid = 64 x 256 x 45 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.651 ** -f missing ?? ** = 0.300, Contrast = 0.290, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.363, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.465, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.499, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.545, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2099 peaks > 0.5 sigma used to seed fragment search Space for about 494 unique residues taking solvent into account 481 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 19.728 2.175 0.563 0.837 1.000 0.857 CB 1.640 B: 7 11.272 2.275 0.172 0.848 0.833 0.500 CB 1.536 7 residues pruned to eliminate duplicates C: 18 27.492 2.061 0.842 0.911 1.000 0.941 CB 1.245 D: 6 10.137 1.983 1.271 0.691 0.800 0.800 CB 1.057 E: 17 13.357 2.018 0.578 0.464 0.812 0.625 CB 1.339 F: 49 30.832 1.983 0.746 0.594 0.958 0.562 CB 1.225 8 residues pruned to eliminate duplicates G: 7 12.648 2.052 1.008 0.643 0.833 0.667 CB 1.315 H: 55 29.908 1.983 0.732 0.522 0.926 0.537 CB 1.252 49 residues pruned to eliminate duplicates I: 13 19.523 1.805 0.527 0.901 1.000 0.833 CB 1.460 17 residues pruned to eliminate duplicates J: 9 8.470 1.715 0.311 0.617 0.875 0.875 CA 1.363 K: 54 32.602 2.016 0.720 0.544 0.962 0.642 CB 1.285 55 residues pruned to eliminate duplicates L: 21 17.306 1.805 0.380 0.870 0.900 0.700 CB 1.260 M: 6 8.875 2.066 1.318 0.401 0.600 0.400 CA 1.534 N: 18 25.387 1.904 0.830 0.895 1.000 0.706 CB 1.267 O: 12 23.491 2.170 0.969 0.887 1.000 0.909 CB 1.195 12 residues pruned to eliminate duplicates P: 7 13.213 1.974 0.294 0.889 1.000 0.667 CB 1.520 8 residues pruned to eliminate duplicates Q: 16 13.769 1.730 0.256 0.910 0.933 0.867 CA 1.243 R: 37 30.843 2.090 0.873 0.515 0.944 0.583 CB 1.370 24 residues pruned to eliminate duplicates S: 65 38.608 1.934 0.727 0.707 0.906 0.641 CB 1.321 T: 19 29.201 1.850 0.923 0.909 1.000 0.778 CB 1.373 18 residues pruned to eliminate duplicates U: 36 20.742 1.867 0.640 0.509 0.914 0.571 CB 1.241 V: 58 36.500 1.979 0.721 0.585 1.000 0.579 CB 1.309 57 residues pruned to eliminate duplicates W: 15 11.242 1.708 0.226 0.887 0.929 0.714 CB 1.114 13 residues pruned to eliminate duplicates X: 13 26.162 1.999 1.073 0.901 0.917 0.750 CA 1.419 13 residues pruned to eliminate duplicates Y: 39 26.818 2.036 0.603 0.542 1.000 0.842 CB 1.279 39 residues pruned to eliminate duplicates Z: 11 17.245 2.030 0.713 0.805 0.900 0.700 CB 1.335 11 residues pruned to eliminate duplicates Z: 12 21.513 2.078 0.658 0.936 1.000 0.818 CB 1.311 12 residues pruned to eliminate duplicates Z: 7 14.118 1.997 0.325 0.854 1.000 0.667 CA 1.608 7 residues pruned to eliminate duplicates Z: 9 10.394 1.867 0.396 0.798 0.875 0.625 CB 1.241 Z: 6 5.235 1.587 0.567 0.643 0.800 0.600 CA 1.029 6 residues pruned to eliminate duplicates Z: 20 27.064 2.001 0.935 0.856 0.947 0.684 CA 1.248 18 residues pruned to eliminate duplicates Z: 18 30.858 1.943 0.979 0.911 1.000 0.647 CB 1.379 19 residues pruned to eliminate duplicates Z: 20 20.468 1.887 0.478 0.929 0.947 0.789 CB 1.244 21 residues pruned to eliminate duplicates Z: 7 6.083 1.833 0.434 0.562 0.833 0.500 CA 1.067 Z: 18 22.270 1.849 0.440 0.909 1.000 0.941 CB 1.440 Z: 92 47.426 1.928 0.731 0.731 0.956 0.582 CB 1.266 97 residues pruned to eliminate duplicates Z: 12 24.386 1.977 1.151 0.896 1.000 0.909 CA 1.239 Z: 12 18.745 2.099 0.503 0.888 1.000 0.818 CB 1.291 12 residues pruned to eliminate duplicates Z: 18 20.136 1.885 0.532 0.857 0.941 0.588 CB 1.324 Z: 30 22.268 2.031 0.641 0.561 0.931 0.517 CB 1.256 30 residues pruned to eliminate duplicates Z: 12 28.388 2.012 0.935 0.937 1.000 0.818 CA 1.530 12 residues pruned to eliminate duplicates Z: 16 23.813 1.943 0.816 0.904 1.000 0.733 CA 1.241 16 residues pruned to eliminate duplicates Z: 47 27.782 1.923 0.686 0.507 0.935 0.630 CB 1.342 47 residues pruned to eliminate duplicates Z: 14 14.945 1.770 0.561 0.784 1.000 0.692 CB 1.169 14 residues pruned to eliminate duplicates Z: 15 11.383 1.689 0.103 0.925 1.000 0.929 CA 1.147 14 residues pruned to eliminate duplicates Z: 12 18.004 1.907 0.993 0.868 1.000 0.818 CB 1.044 Z: 19 19.111 1.889 0.450 0.893 1.000 0.667 CB 1.181 19 residues pruned to eliminate duplicates Z: 17 14.021 1.943 0.629 0.548 0.875 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 21 22.539 1.826 0.676 0.833 1.000 0.650 CB 1.235 20 residues pruned to eliminate duplicates Z: 18 18.030 1.842 0.445 0.918 1.000 0.706 CB 1.158 18 residues pruned to eliminate duplicates Z: 16 23.737 1.886 0.963 0.900 0.933 0.533 CB 1.267 16 residues pruned to eliminate duplicates Z: 12 16.547 1.976 0.295 0.916 1.000 0.909 CA 1.376 12 residues pruned to eliminate duplicates Z: 11 14.080 1.904 0.325 0.895 1.000 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 21 13.132 1.956 0.596 0.553 0.900 0.300 CB 0.992 23 residues pruned to eliminate duplicates Z: 13 16.020 1.962 0.547 0.869 0.917 0.833 CB 1.214 13 residues pruned to eliminate duplicates Z: 14 20.974 1.843 1.090 0.884 1.000 0.846 CA 1.091 14 residues pruned to eliminate duplicates Z: 49 38.944 2.079 0.871 0.619 0.958 0.688 CB 1.347 50 residues pruned to eliminate duplicates Z: 17 30.722 1.934 0.923 0.924 1.000 0.812 CA 1.450 17 residues pruned to eliminate duplicates Z: 16 22.965 1.910 0.616 0.913 1.000 0.933 CB 1.360 16 residues pruned to eliminate duplicates Z: 12 16.294 1.890 0.450 0.890 1.000 0.727 CA 1.290 12 residues pruned to eliminate duplicates Z: 18 32.167 1.920 1.107 0.935 0.941 0.824 CB 1.429 18 residues pruned to eliminate duplicates Z: 16 15.502 1.847 0.351 0.907 0.867 0.867 CB 1.315 16 residues pruned to eliminate duplicates Z: 18 25.423 2.133 1.021 0.902 1.000 0.588 CB 1.020 18 residues pruned to eliminate duplicates Z: 13 21.176 1.876 0.982 0.841 1.000 0.750 CB 1.226 13 residues pruned to eliminate duplicates Z: 13 25.961 2.022 1.195 0.899 0.917 0.583 CB 1.317 13 residues pruned to eliminate duplicates Z: 11 16.853 2.004 1.029 0.907 0.800 0.500 CB 1.165 12 residues pruned to eliminate duplicates Z: 16 14.598 1.696 0.621 0.848 0.933 0.800 CA 1.089 15 residues pruned to eliminate duplicates Z: 12 14.708 1.977 0.224 0.856 1.000 0.727 CB 1.351 12 residues pruned to eliminate duplicates Z: 71 36.324 1.986 0.810 0.568 0.900 0.671 CB 1.257 71 residues pruned to eliminate duplicates Z: 18 17.485 1.724 0.487 0.868 0.941 0.706 CA 1.285 19 residues pruned to eliminate duplicates Z: 19 27.672 2.112 0.766 0.879 0.944 0.667 CB 1.342 19 residues pruned to eliminate duplicates Z: 13 17.051 1.903 0.371 0.892 1.000 0.917 CB 1.355 13 residues pruned to eliminate duplicates Z: 17 11.246 1.823 -0.133 0.892 1.000 0.938 CB 1.279 17 residues pruned to eliminate duplicates Z: 18 19.071 1.894 0.677 0.899 0.824 0.529 CB 1.264 18 residues pruned to eliminate duplicates Z: 15 24.228 1.931 0.756 0.923 1.000 0.929 CB 1.342 15 residues pruned to eliminate duplicates Z: 49 36.717 1.965 0.960 0.704 0.958 0.646 CB 1.193 34 residues pruned to eliminate duplicates Z: 18 29.282 1.849 0.989 0.867 1.000 0.765 CB 1.412 18 residues pruned to eliminate duplicates Z: 15 20.492 1.902 0.560 0.923 1.000 0.714 CB 1.297 15 residues pruned to eliminate duplicates Z: 12 22.589 2.071 0.819 0.906 1.000 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 13 30.215 2.012 1.271 0.921 0.917 0.750 CA 1.465 13 residues pruned to eliminate duplicates Z: 17 24.198 1.932 0.786 0.906 1.000 0.500 CB 1.247 17 residues pruned to eliminate duplicates Z: 12 26.822 1.989 0.979 0.942 1.000 1.000 CA 1.425 12 residues pruned to eliminate duplicates Z: 17 17.641 1.891 0.797 0.871 0.938 0.875 CA 1.010 17 residues pruned to eliminate duplicates Z: 19 28.807 2.136 0.748 0.871 1.000 0.833 CB 1.326 19 residues pruned to eliminate duplicates Z: 17 26.013 1.914 0.964 0.919 0.875 0.562 CB 1.394 17 residues pruned to eliminate duplicates Z: 18 34.204 1.970 1.155 0.919 1.000 0.765 CB 1.377 19 residues pruned to eliminate duplicates Z: 17 27.876 1.929 0.877 0.934 0.938 0.750 CA 1.432 17 residues pruned to eliminate duplicates Z: 16 15.006 1.775 0.319 0.887 0.933 0.667 CA 1.278 15 residues pruned to eliminate duplicates Z: 11 11.938 1.901 0.298 0.890 1.000 0.900 CB 1.101 11 residues pruned to eliminate duplicates Z: 17 35.722 1.983 1.081 0.930 1.000 0.875 CB 1.514 17 residues pruned to eliminate duplicates Z: 13 19.278 1.851 0.847 0.900 1.000 0.917 CB 1.163 13 residues pruned to eliminate duplicates Z: 13 15.061 1.849 0.787 0.777 0.917 0.667 CB 1.124 13 residues pruned to eliminate duplicates Z: 43 23.548 1.918 0.769 0.465 0.952 0.548 CB 1.165 43 residues pruned to eliminate duplicates Z: 17 22.265 1.941 0.767 0.869 1.000 0.812 CA 1.186 17 residues pruned to eliminate duplicates Z: 22 19.765 1.820 0.541 0.846 0.952 0.714 CB 1.200 22 residues pruned to eliminate duplicates Z: 13 31.483 1.979 1.308 0.925 1.000 0.750 CA 1.396 13 residues pruned to eliminate duplicates Z: 19 24.385 1.863 0.916 0.923 0.944 0.444 CB 1.198 19 residues pruned to eliminate duplicates Z: 12 13.073 1.831 0.453 0.887 1.000 0.818 CB 1.068 12 residues pruned to eliminate duplicates Z: 17 24.033 1.930 0.911 0.899 1.000 0.750 CA 1.165 17 residues pruned to eliminate duplicates Z: 12 30.148 2.003 1.089 0.930 1.000 0.909 CA 1.520 12 residues pruned to eliminate duplicates Z: 77 40.595 2.038 0.798 0.586 0.934 0.645 CB 1.253 77 residues pruned to eliminate duplicates Z: 8 9.668 1.884 0.245 0.808 1.000 0.857 CB 1.191 8 residues pruned to eliminate duplicates Z: 15 13.337 1.736 0.326 0.893 1.000 0.786 CA 1.112 15 residues pruned to eliminate duplicates Z: 51 30.689 1.977 0.704 0.576 0.920 0.600 CB 1.302 51 residues pruned to eliminate duplicates Z: 16 25.393 2.019 0.817 0.884 1.000 0.600 CA 1.291 16 residues pruned to eliminate duplicates Z: 20 23.294 1.890 0.816 0.914 0.947 0.737 CB 1.162 21 residues pruned to eliminate duplicates Z: 64 41.941 1.956 0.708 0.774 0.937 0.571 CB 1.325 64 residues pruned to eliminate duplicates Z: 17 28.465 1.922 0.989 0.934 0.938 0.625 CB 1.386 17 residues pruned to eliminate duplicates Z: 15 30.883 2.013 1.172 0.909 1.000 0.500 CA 1.340 16 residues pruned to eliminate duplicates Z: 13 16.245 1.878 0.571 0.882 1.000 0.833 CB 1.150 13 residues pruned to eliminate duplicates Z: 20 22.118 2.015 0.594 0.887 0.947 0.842 CB 1.202 20 residues pruned to eliminate duplicates Z: 8 9.552 1.956 0.675 0.554 0.857 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 8 4.878 1.970 0.768 0.522 0.714 0.714 CB 0.725 8 residues pruned to eliminate duplicates Z: 13 16.894 1.977 0.485 0.882 0.917 0.833 CB 1.311 13 residues pruned to eliminate duplicates Z: 17 28.497 1.923 1.010 0.947 0.938 0.688 CB 1.359 17 residues pruned to eliminate duplicates Z: 18 17.773 1.827 0.317 0.889 1.000 1.000 CB 1.290 18 residues pruned to eliminate duplicates Z: 17 25.319 1.932 0.810 0.914 0.938 0.875 CB 1.365 17 residues pruned to eliminate duplicates Z: 17 26.978 1.958 0.802 0.934 1.000 0.750 CB 1.333 17 residues pruned to eliminate duplicates Z: 13 12.788 1.753 0.284 0.893 1.000 0.750 CA 1.177 13 residues pruned to eliminate duplicates Z: 20 32.448 2.041 1.167 0.890 0.947 0.579 CB 1.278 20 residues pruned to eliminate duplicates Z: 26 26.478 2.083 0.615 0.752 0.960 0.800 CB 1.310 18 residues pruned to eliminate duplicates Z: 15 10.266 1.955 0.439 0.341 0.929 0.429 CB 1.249 15 residues pruned to eliminate duplicates Z: 33 23.207 1.904 0.709 0.654 0.875 0.656 CB 1.249 33 residues pruned to eliminate duplicates Z: 17 18.696 1.894 0.531 0.868 0.938 0.500 CB 1.257 17 residues pruned to eliminate duplicates Z: 10 9.538 1.980 0.066 0.879 0.889 0.778 CB 1.229 10 residues pruned to eliminate duplicates Z: 18 23.626 1.845 0.660 0.878 1.000 0.353 CB 1.358 18 residues pruned to eliminate duplicates Z: 6 2.274 1.364 0.686 0.297 0.800 0.600 N 0.694 Z: 8 10.566 1.861 0.185 0.914 1.000 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 13 13.797 1.771 0.383 0.882 1.000 0.750 CA 1.177 13 residues pruned to eliminate duplicates Z: 13 14.751 1.810 0.757 0.874 1.000 0.833 CB 0.975 13 residues pruned to eliminate duplicates Z: 13 17.549 1.847 0.758 0.878 1.000 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 17 9.886 1.969 0.451 0.344 0.938 0.438 CB 1.093 17 residues pruned to eliminate duplicates Z: 28 26.414 2.015 0.486 0.750 1.000 0.889 CB 1.358 27 residues pruned to eliminate duplicates Z: 16 38.262 2.023 1.229 0.945 1.000 0.867 CB 1.516 16 residues pruned to eliminate duplicates Z: 17 30.299 1.929 0.991 0.918 1.000 0.688 CB 1.391 17 residues pruned to eliminate duplicates Z: 11 11.261 1.783 0.200 0.851 1.000 0.800 CB 1.232 11 residues pruned to eliminate duplicates Z: 10 4.637 1.500 0.254 0.455 0.778 0.556 CB 1.106 10 residues pruned to eliminate duplicates Z: 26 28.467 2.085 0.670 0.762 0.960 0.720 CB 1.349 26 residues pruned to eliminate duplicates Z: 15 10.348 1.899 0.604 0.332 0.929 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 12 25.529 2.000 0.825 0.930 1.000 0.909 CA 1.475 12 residues pruned to eliminate duplicates Z: 11 25.280 2.113 1.011 0.898 1.000 0.900 CB 1.346 11 residues pruned to eliminate duplicates Z: 23 16.102 1.867 0.690 0.506 0.818 0.545 CA 1.322 23 residues pruned to eliminate duplicates Z: 20 21.226 1.915 0.819 0.651 0.895 0.579 CB 1.357 20 residues pruned to eliminate duplicates Z: 45 37.126 1.956 0.829 0.802 0.955 0.568 CB 1.259 45 residues pruned to eliminate duplicates Z: 17 14.460 1.941 0.368 0.628 0.875 0.688 CB 1.380 17 residues pruned to eliminate duplicates Z: 14 20.740 1.869 0.684 0.858 1.000 0.769 CB 1.346 14 residues pruned to eliminate duplicates Z: 32 20.820 1.844 0.723 0.475 0.968 0.645 CB 1.248 32 residues pruned to eliminate duplicates Z: 17 13.853 1.649 0.408 0.853 1.000 0.812 CB 1.102 17 residues pruned to eliminate duplicates Z: 9 10.589 2.027 0.988 0.416 0.875 0.500 CB 1.159 8 residues pruned to eliminate duplicates Z: 17 24.784 1.954 0.798 0.904 1.000 0.500 CB 1.256 17 residues pruned to eliminate duplicates Z: 18 22.019 1.856 0.644 0.893 0.941 0.765 CB 1.335 18 residues pruned to eliminate duplicates Z: 11 18.327 2.167 0.432 0.870 1.000 0.600 CA 1.363 11 residues pruned to eliminate duplicates Z: 17 25.728 1.971 1.136 0.887 0.812 0.500 CB 1.356 17 residues pruned to eliminate duplicates Z: 12 16.673 1.898 0.457 0.882 1.000 0.818 CB 1.315 12 residues pruned to eliminate duplicates Z: 13 14.902 1.809 0.466 0.887 1.000 0.750 CA 1.170 13 residues pruned to eliminate duplicates Z: 18 29.211 1.932 0.933 0.905 0.941 0.765 CB 1.435 18 residues pruned to eliminate duplicates Z: 10 7.177 1.724 0.721 0.458 0.778 0.444 CB 1.082 10 residues pruned to eliminate duplicates Z: 20 22.475 1.864 0.867 0.905 0.895 0.474 CB 1.178 20 residues pruned to eliminate duplicates Z: 17 30.002 1.971 0.818 0.928 1.000 0.938 CB 1.466 17 residues pruned to eliminate duplicates Z: 17 28.096 1.925 0.855 0.931 0.938 0.812 CB 1.466 17 residues pruned to eliminate duplicates Z: 17 34.486 1.989 1.244 0.935 0.938 0.500 CB 1.435 17 residues pruned to eliminate duplicates Z: 17 20.493 1.936 0.639 0.910 0.938 0.562 CB 1.221 17 residues pruned to eliminate duplicates Z: 17 19.889 1.883 0.627 0.902 1.000 1.000 CA 1.158 17 residues pruned to eliminate duplicates Z: 71 34.423 1.978 0.776 0.545 0.929 0.629 CB 1.207 71 residues pruned to eliminate duplicates Z: 19 31.569 2.143 0.989 0.895 0.944 0.778 CB 1.325 19 residues pruned to eliminate duplicates Z: 43 27.597 1.923 0.746 0.606 0.952 0.690 CB 1.204 43 residues pruned to eliminate duplicates Z: 12 16.860 1.871 0.659 0.840 0.909 0.545 CA 1.345 12 residues pruned to eliminate duplicates Z: 13 9.526 1.822 -0.027 0.896 0.917 0.917 CB 1.212 13 residues pruned to eliminate duplicates Z: 20 21.312 1.878 0.808 0.748 0.842 0.526 CB 1.370 20 residues pruned to eliminate duplicates Z: 39 30.029 2.069 0.677 0.553 1.000 0.684 CB 1.334 39 residues pruned to eliminate duplicates Z: 19 31.537 2.140 1.056 0.896 0.944 0.722 CB 1.282 19 residues pruned to eliminate duplicates Z: 17 25.634 1.902 0.864 0.927 1.000 0.375 CB 1.267 17 residues pruned to eliminate duplicates Z: 16 30.980 1.994 1.048 0.932 1.000 0.733 CB 1.368 16 residues pruned to eliminate duplicates Z: 15 10.247 1.826 0.033 0.900 1.000 0.929 CB 1.037 15 residues pruned to eliminate duplicates Z: 11 16.529 1.904 0.335 0.803 1.000 0.800 CA 1.578 11 residues pruned to eliminate duplicates Z: 13 16.518 1.859 0.427 0.909 1.000 0.917 CA 1.275 13 residues pruned to eliminate duplicates Z: 19 23.981 2.007 0.587 0.912 1.000 0.944 CB 1.257 19 residues pruned to eliminate duplicates Z: 16 27.545 1.950 1.136 0.923 0.933 0.600 CB 1.286 16 residues pruned to eliminate duplicates Z: 15 27.562 2.011 1.033 0.915 1.000 0.929 CA 1.273 15 residues pruned to eliminate duplicates Z: 12 13.550 1.917 0.501 0.923 1.000 0.818 CB 0.998 12 residues pruned to eliminate duplicates Z: 17 16.217 1.724 0.471 0.865 0.938 0.562 CB 1.250 17 residues pruned to eliminate duplicates Z: 20 20.090 1.843 0.572 0.906 0.947 0.842 CB 1.194 20 residues pruned to eliminate duplicates Z: 12 10.589 1.820 0.390 0.909 0.909 0.818 CB 0.985 12 residues pruned to eliminate duplicates Z: 13 18.172 2.007 0.643 0.912 0.917 0.750 CB 1.229 13 residues pruned to eliminate duplicates Z: 50 36.811 1.971 0.982 0.705 0.918 0.735 CB 1.216 50 residues pruned to eliminate duplicates Z: 18 33.428 1.924 1.169 0.945 0.941 0.471 CB 1.429 18 residues pruned to eliminate duplicates Z: 17 24.424 1.942 0.927 0.951 0.938 0.750 CB 1.199 17 residues pruned to eliminate duplicates Z: 6 5.884 1.829 0.784 0.505 1.000 0.600 CB 0.802 Z: 14 14.669 1.785 0.715 0.912 0.846 0.692 CB 1.112 14 residues pruned to eliminate duplicates Z: 13 20.281 2.001 0.880 0.843 0.917 0.667 CB 1.264 13 residues pruned to eliminate duplicates Z: 19 28.764 1.801 1.100 0.884 1.000 0.333 CB 1.295 19 residues pruned to eliminate duplicates Z: 12 7.967 1.800 0.872 0.320 0.727 0.364 CB 1.196 8 residues pruned to eliminate duplicates Z: 21 20.894 1.820 0.698 0.848 0.950 0.450 CB 1.180 21 residues pruned to eliminate duplicates Z: 20 35.628 2.074 1.157 0.903 1.000 0.579 CA 1.302 20 residues pruned to eliminate duplicates Z: 6 7.770 1.914 0.642 0.483 1.000 0.800 CB 1.125 6 residues pruned to eliminate duplicates Z: 47 30.073 1.907 0.706 0.648 0.957 0.565 CB 1.241 47 residues pruned to eliminate duplicates Z: 12 12.277 1.904 0.541 0.912 0.909 0.909 CB 0.983 12 residues pruned to eliminate duplicates Z: 44 37.832 1.952 0.801 0.800 0.953 0.558 CB 1.324 45 residues pruned to eliminate duplicates Z: 21 16.723 1.788 0.495 0.810 0.900 0.650 CB 1.188 21 residues pruned to eliminate duplicates Z: 58 38.447 1.912 0.713 0.744 0.947 0.596 CB 1.319 58 residues pruned to eliminate duplicates Z: 16 12.618 1.742 0.277 0.882 0.933 0.733 CA 1.135 17 residues pruned to eliminate duplicates Z: 21 20.644 1.771 0.861 0.894 0.950 0.650 CB 1.058 21 residues pruned to eliminate duplicates Z: 20 28.755 1.998 0.908 0.889 1.000 0.579 CA 1.246 20 residues pruned to eliminate duplicates Z: 16 24.040 1.947 0.550 0.928 1.000 0.667 CB 1.440 16 residues pruned to eliminate duplicates Z: 12 13.636 1.846 0.391 0.890 1.000 0.909 CB 1.152 12 residues pruned to eliminate duplicates Z: 57 42.214 2.049 0.961 0.588 0.964 0.643 CB 1.338 57 residues pruned to eliminate duplicates Z: 20 14.055 1.797 0.354 0.892 0.947 0.684 CB 1.005 20 residues pruned to eliminate duplicates Z: 31 30.637 1.934 0.649 0.781 1.000 0.767 CB 1.369 31 residues pruned to eliminate duplicates Z: 15 5.623 1.813 0.453 0.179 0.714 0.357 CB 1.176 15 residues pruned to eliminate duplicates Z: 10 10.575 2.046 0.612 0.615 0.889 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 17 17.273 1.902 0.388 0.914 1.000 0.812 CB 1.158 17 residues pruned to eliminate duplicates Z: 7 6.436 1.595 0.844 0.561 0.833 0.667 CB 1.011 7 residues pruned to eliminate duplicates Z: 21 14.395 1.757 0.201 0.869 0.950 0.800 CB 1.173 21 residues pruned to eliminate duplicates Z: 16 14.840 1.860 0.392 0.858 0.933 0.667 CB 1.168 16 residues pruned to eliminate duplicates Z: 18 21.456 1.927 0.799 0.939 0.941 0.412 CB 1.108 18 residues pruned to eliminate duplicates Z: 12 11.506 2.041 0.313 0.454 1.000 0.818 CB 1.358 12 residues pruned to eliminate duplicates Z: 9 12.540 1.858 0.596 0.778 0.875 0.750 CB 1.337 9 residues pruned to eliminate duplicates Z: 18 25.336 1.907 0.761 0.874 1.000 0.882 CB 1.332 18 residues pruned to eliminate duplicates Z: 17 28.577 1.995 0.802 0.922 1.000 0.688 CB 1.398 17 residues pruned to eliminate duplicates Z: 24 15.441 1.769 0.723 0.505 0.870 0.565 CB 1.209 24 residues pruned to eliminate duplicates Z: 14 8.794 1.559 0.666 0.878 0.923 0.615 CB 0.739 Z: 15 11.164 1.700 0.189 0.932 0.929 0.857 CB 1.110 15 residues pruned to eliminate duplicates Z: 17 16.050 1.872 0.351 0.922 0.875 0.750 CB 1.275 17 residues pruned to eliminate duplicates Z: 17 26.427 1.895 0.747 0.923 1.000 1.000 CA 1.402 17 residues pruned to eliminate duplicates Z: 8 4.535 1.578 0.543 0.354 1.000 0.571 CB 0.824 Z: 13 19.820 1.912 0.681 0.849 1.000 0.667 CB 1.319 13 residues pruned to eliminate duplicates Z: 17 7.825 1.792 0.421 0.353 0.875 0.625 CB 1.029 17 residues pruned to eliminate duplicates Z: 43 28.090 1.999 0.787 0.470 0.905 0.571 CB 1.383 43 residues pruned to eliminate duplicates Z: 69 32.430 1.971 0.772 0.568 0.897 0.574 CB 1.175 69 residues pruned to eliminate duplicates Z: 12 12.247 2.066 0.301 0.515 1.000 0.727 CB 1.354 12 residues pruned to eliminate duplicates Z: 13 20.000 1.873 0.701 0.921 1.000 0.833 CB 1.275 13 residues pruned to eliminate duplicates Z: 19 16.885 1.887 0.246 0.875 1.000 0.722 CB 1.231 19 residues pruned to eliminate duplicates Z: 11 14.988 1.950 0.918 0.923 1.000 0.700 CB 0.890 11 residues pruned to eliminate duplicates Z: 29 26.631 2.020 0.898 0.582 0.893 0.571 CB 1.358 29 residues pruned to eliminate duplicates Z: 27 20.100 1.841 0.639 0.747 0.923 0.654 CB 1.135 27 residues pruned to eliminate duplicates Z: 12 19.311 1.908 0.753 0.846 1.000 0.727 CB 1.294 12 residues pruned to eliminate duplicates Z: 19 21.502 1.909 0.694 0.907 0.944 0.556 CB 1.180 19 residues pruned to eliminate duplicates Z: 56 30.977 1.843 0.730 0.714 0.909 0.527 CB 1.187 56 residues pruned to eliminate duplicates Z: 10 10.568 1.853 0.825 0.535 1.000 0.556 CB 1.007 12 residues pruned to eliminate duplicates Z: 20 11.989 1.822 0.371 0.405 0.947 0.632 CB 1.285 23 residues pruned to eliminate duplicates Z: 7 4.458 1.552 0.560 0.450 0.833 0.500 N 0.949 7 residues pruned to eliminate duplicates Z: 11 15.733 1.907 0.730 0.770 0.900 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 16 11.674 1.886 0.428 0.369 0.933 0.467 CB 1.380 16 residues pruned to eliminate duplicates Z: 66 38.556 1.970 0.715 0.701 0.923 0.662 CB 1.277 66 residues pruned to eliminate duplicates Z: 18 14.688 1.845 0.214 0.886 0.941 0.824 CB 1.219 18 residues pruned to eliminate duplicates Z: 14 17.792 1.781 0.698 0.860 1.000 0.462 CB 1.200 14 residues pruned to eliminate duplicates Z: 13 16.996 1.891 0.653 0.851 1.000 0.833 CB 1.162 13 residues pruned to eliminate duplicates Z: 17 28.041 1.884 1.001 0.922 0.938 0.812 CB 1.395 17 residues pruned to eliminate duplicates Z: 12 18.984 1.905 0.917 0.880 1.000 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 10 26.976 2.117 1.175 0.899 1.000 0.889 CB 1.395 10 residues pruned to eliminate duplicates Z: 21 19.862 1.823 0.593 0.858 1.000 0.300 CB 1.126 21 residues pruned to eliminate duplicates Z: 6 5.179 1.672 0.485 0.296 1.000 0.800 CA 1.171 Z: 7 3.238 1.611 -0.071 0.383 0.833 0.500 CA 1.200 7 residues pruned to eliminate duplicates Z: 15 19.244 1.785 0.767 0.905 0.929 0.214 CB 1.250 15 residues pruned to eliminate duplicates Z: 23 21.018 1.954 0.771 0.669 0.955 0.591 CB 1.160 23 residues pruned to eliminate duplicates Z: 15 16.790 1.795 0.765 0.864 0.857 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 6 3.464 1.144 0.339 0.859 1.000 1.000 CA 0.744 Z: 7 3.068 1.456 0.080 0.648 0.833 0.500 N 0.833 7 residues pruned to eliminate duplicates Z: 20 17.638 1.828 0.506 0.907 0.895 0.632 CB 1.168 20 residues pruned to eliminate duplicates Z: 10 12.758 1.967 0.418 0.925 1.000 1.000 CB 1.069 10 residues pruned to eliminate duplicates Z: 18 26.661 1.884 0.971 0.861 0.941 0.529 CB 1.359 18 residues pruned to eliminate duplicates Z: 19 19.402 1.881 0.478 0.897 1.000 0.833 CB 1.178 19 residues pruned to eliminate duplicates Z: 13 7.190 1.635 0.483 0.319 0.833 0.417 CB 1.254 13 residues pruned to eliminate duplicates Z: 6 6.703 1.607 0.800 0.624 0.800 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 18 20.943 1.915 0.448 0.871 1.000 0.706 CB 1.336 18 residues pruned to eliminate duplicates Z: 22 17.704 1.992 0.637 0.612 0.905 0.476 CB 1.178 15 residues pruned to eliminate duplicates Z: 12 21.978 2.128 0.931 0.915 1.000 0.727 CB 1.140 12 residues pruned to eliminate duplicates Z: 53 39.644 2.002 0.998 0.614 0.962 0.596 CB 1.283 53 residues pruned to eliminate duplicates Z: 10 10.364 1.700 0.920 0.870 0.889 0.556 CB 0.869 12 residues pruned to eliminate duplicates Z: 6 2.899 1.449 -0.159 0.596 1.000 0.400 C 0.971 Z: 17 16.559 1.842 0.524 0.811 0.938 0.750 CA 1.200 17 residues pruned to eliminate duplicates Z: 11 9.116 1.619 0.896 0.890 0.900 0.800 CB 0.751 11 residues pruned to eliminate duplicates Z: 7 7.859 2.038 0.154 0.858 1.000 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 15 23.653 2.011 0.823 0.898 1.000 0.857 CA 1.233 15 residues pruned to eliminate duplicates Z: 16 15.346 1.900 0.743 0.944 0.933 0.467 CB 0.888 16 residues pruned to eliminate duplicates Z: 6 5.548 1.736 0.362 0.443 0.800 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 13 13.098 1.886 0.497 0.903 1.000 0.750 CB 0.954 13 residues pruned to eliminate duplicates Z: 60 39.375 2.006 0.834 0.590 0.983 0.644 CB 1.300 60 residues pruned to eliminate duplicates Z: 18 20.502 1.703 0.797 0.909 1.000 0.471 CB 1.153 18 residues pruned to eliminate duplicates Z: 12 12.993 1.852 0.484 0.771 0.909 0.636 CA 1.233 12 residues pruned to eliminate duplicates Z: 13 16.718 1.816 0.915 0.866 1.000 0.833 CB 1.016 13 residues pruned to eliminate duplicates Z: 12 23.384 1.936 1.335 0.860 0.909 0.727 CB 1.262 12 residues pruned to eliminate duplicates Z: 17 20.660 1.725 0.784 0.925 1.000 0.562 CB 1.178 17 residues pruned to eliminate duplicates Z: 8 12.997 1.941 0.384 0.857 1.000 0.429 CB 1.348 8 residues pruned to eliminate duplicates Z: 11 14.110 1.929 0.542 0.929 1.000 0.800 CB 1.050 11 residues pruned to eliminate duplicates Z: 17 21.304 1.955 0.755 0.937 0.938 0.562 CB 1.152 17 residues pruned to eliminate duplicates Z: 19 17.980 1.849 0.811 0.910 0.889 0.444 CB 1.010 19 residues pruned to eliminate duplicates Z: 16 20.760 1.758 0.589 0.901 1.000 0.400 CA 1.370 17 residues pruned to eliminate duplicates Z: 10 4.795 1.588 0.410 0.438 0.778 0.444 CB 0.979 10 residues pruned to eliminate duplicates Z: 21 17.354 1.780 0.630 0.841 0.850 0.650 CB 1.173 21 residues pruned to eliminate duplicates Z: 6 7.215 1.771 0.463 0.699 0.800 0.400 CB 1.298 6 residues pruned to eliminate duplicates Z: 67 38.268 2.033 0.764 0.560 0.970 0.682 CB 1.278 67 residues pruned to eliminate duplicates Z: 14 18.383 1.849 0.556 0.878 1.000 0.769 CA 1.286 14 residues pruned to eliminate duplicates Z: 13 19.285 1.861 0.673 0.904 1.000 0.750 CA 1.273 13 residues pruned to eliminate duplicates Z: 52 38.409 1.984 0.986 0.600 0.922 0.667 CB 1.346 52 residues pruned to eliminate duplicates Z: 7 9.624 2.107 0.200 0.859 1.000 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 12 7.201 1.785 0.407 0.269 0.909 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 6 7.807 1.681 0.165 0.875 1.000 0.800 CB 1.297 6 residues pruned to eliminate duplicates Z: 17 10.767 1.957 0.503 0.283 0.875 0.500 CB 1.335 17 residues pruned to eliminate duplicates Z: 11 18.734 1.987 0.728 0.913 1.000 0.700 CB 1.221 11 residues pruned to eliminate duplicates Z: 18 15.450 1.871 0.275 0.858 0.941 0.824 CB 1.229 18 residues pruned to eliminate duplicates Z: 7 13.390 1.924 0.807 0.818 0.833 0.667 CB 1.432 7 residues pruned to eliminate duplicates Z: 11 5.913 1.626 0.208 0.787 0.900 0.800 CB 0.822 11 residues pruned to eliminate duplicates Z: 17 25.332 1.911 1.031 0.904 1.000 0.625 CA 1.163 17 residues pruned to eliminate duplicates Z: 7 6.985 1.943 0.668 0.310 1.000 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 10 13.158 1.966 0.737 0.923 1.000 0.778 CB 0.903 10 residues pruned to eliminate duplicates Z: 81 35.420 1.946 0.720 0.529 0.913 0.600 CB 1.260 80 residues pruned to eliminate duplicates Z: 12 18.985 1.935 0.572 0.923 1.000 0.909 CB 1.322 12 residues pruned to eliminate duplicates Z: 11 13.128 1.872 0.707 0.863 1.000 0.500 CB 0.953 11 residues pruned to eliminate duplicates Z: 39 26.610 1.898 0.613 0.748 0.895 0.737 CB 1.262 39 residues pruned to eliminate duplicates Z: 18 25.369 1.862 1.007 0.914 0.941 0.529 CB 1.237 18 residues pruned to eliminate duplicates Z: 11 6.810 1.741 0.210 0.533 0.900 0.600 CB 1.100 11 residues pruned to eliminate duplicates Z: 48 26.521 1.857 0.666 0.645 0.915 0.574 CB 1.194 48 residues pruned to eliminate duplicates Z: 38 23.013 1.891 0.617 0.545 0.973 0.676 CB 1.217 38 residues pruned to eliminate duplicates Z: 9 4.731 1.439 0.329 0.467 1.000 0.500 CB 0.904 Z: 12 21.371 1.963 0.948 0.871 1.000 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 19 15.941 1.825 0.293 0.885 1.000 0.778 CB 1.149 19 residues pruned to eliminate duplicates Z: 73 36.975 1.944 0.712 0.573 0.972 0.625 CB 1.255 92 residues pruned to eliminate duplicates Z: 22 23.110 1.798 0.848 0.853 0.952 0.381 CB 1.177 22 residues pruned to eliminate duplicates Z: 6 13.283 1.829 0.753 0.838 1.000 1.000 CA 1.385 5 residues pruned to eliminate duplicates Z: 12 17.669 1.884 0.789 0.852 1.000 0.818 CA 1.169 12 residues pruned to eliminate duplicates 7 1.636 1.322 0.217 0.489 0.667 0.333 CB 0.629 ? Z: 20 18.529 1.996 0.281 0.898 1.000 0.789 CA 1.189 20 residues pruned to eliminate duplicates Z: 19 20.212 1.939 0.901 0.916 0.889 0.167 CB 1.026 19 residues pruned to eliminate duplicates Z: 12 25.564 1.988 1.066 0.900 1.000 0.727 CB 1.340 12 residues pruned to eliminate duplicates Z: 9 6.211 1.689 0.087 0.525 0.875 0.625 CB 1.332 9 residues pruned to eliminate duplicates Z: 94 40.674 2.003 0.805 0.550 0.903 0.634 CB 1.229 94 residues pruned to eliminate duplicates Z: 17 25.494 1.928 0.823 0.930 0.938 0.812 CB 1.353 17 residues pruned to eliminate duplicates Z: 28 22.345 1.945 0.726 0.701 0.926 0.444 CB 1.152 28 residues pruned to eliminate duplicates Z: 59 37.619 1.905 0.760 0.761 0.914 0.672 CB 1.279 59 residues pruned to eliminate duplicates Z: 12 12.500 1.900 0.358 0.915 1.000 0.818 CB 1.032 12 residues pruned to eliminate duplicates Z: 14 14.091 1.708 0.307 0.943 1.000 1.000 CA 1.213 14 residues pruned to eliminate duplicates Z: 12 9.770 1.886 0.894 0.329 0.818 0.545 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 7.470 1.751 0.867 0.346 0.800 0.400 CB 1.067 6 residues pruned to eliminate duplicates Z: 16 11.484 1.551 0.458 0.756 0.933 0.533 CB 1.119 16 residues pruned to eliminate duplicates Z: 18 16.362 1.940 0.287 0.883 0.941 0.824 CB 1.221 18 residues pruned to eliminate duplicates Z: 18 23.359 1.873 0.985 0.936 0.941 0.529 CB 1.127 18 residues pruned to eliminate duplicates Z: 11 15.172 2.053 0.598 0.777 0.900 0.500 CA 1.272 11 residues pruned to eliminate duplicates Z: 22 19.785 2.009 0.799 0.488 0.952 0.619 CB 1.269 22 residues pruned to eliminate duplicates Z: 11 9.306 1.752 0.691 0.508 1.000 0.600 CB 0.986 11 residues pruned to eliminate duplicates Z: 12 25.019 1.904 1.244 0.927 1.000 0.818 CA 1.238 12 residues pruned to eliminate duplicates Z: 30 30.002 1.997 1.072 0.632 0.931 0.724 CB 1.277 30 residues pruned to eliminate duplicates Z: 13 9.752 1.527 0.486 0.897 1.000 0.750 CB 0.888 13 residues pruned to eliminate duplicates Z: 19 18.080 1.876 0.793 0.714 0.889 0.556 CB 1.174 19 residues pruned to eliminate duplicates Z: 7 5.409 1.461 0.524 0.523 0.833 0.500 O 1.163 7 residues pruned to eliminate duplicates Z: 11 12.745 1.895 0.710 0.878 0.900 0.600 CB 1.003 11 residues pruned to eliminate duplicates Z: 11 6.714 1.528 0.470 0.479 0.800 0.500 CA 1.207 6 residues pruned to eliminate duplicates Z: 10 15.994 1.958 0.550 0.866 1.000 0.889 CA 1.286 10 residues pruned to eliminate duplicates Z: 12 32.075 2.041 1.168 0.926 1.000 0.818 CB 1.533 12 residues pruned to eliminate duplicates Z: 7 5.216 1.728 0.333 0.857 1.000 0.500 CB 0.682 7 residues pruned to eliminate duplicates Z: 15 6.448 1.445 0.444 0.379 0.857 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 59 42.458 1.929 0.798 0.775 0.948 0.690 CB 1.329 59 residues pruned to eliminate duplicates Z: 10 11.898 1.964 0.749 0.484 0.889 0.667 CA 1.320 10 residues pruned to eliminate duplicates Z: 6 2.288 1.384 -0.025 0.582 0.800 0.800 CB 0.876 389 residues left after pruning, divided into chains as follows: A: 17 B: 7 C: 20 D: 12 E: 16 F: 29 G: 149 H: 118 I: 10 J: 11 CC for partial structure against native data = 39.47 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.373, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.427, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.534, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2250 peaks > 0.5 sigma used to seed fragment search Space for about 494 unique residues taking solvent into account 500 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 41.025 2.235 0.958 0.888 1.000 0.789 CA 1.549 B: 21 32.566 2.150 0.806 0.908 0.950 0.800 CA 1.402 21 residues pruned to eliminate duplicates C: 20 33.826 2.209 0.778 0.898 0.947 0.684 CB 1.492 20 residues pruned to eliminate duplicates D: 122 61.870 2.100 0.653 0.662 0.950 0.653 CB 1.467 E: 10 10.169 1.934 1.073 0.450 0.889 0.667 CB 1.002 F: 37 30.615 2.181 0.837 0.533 0.917 0.583 CB 1.345 G: 21 16.271 1.871 0.190 0.861 0.950 0.850 CA 1.264 H: 21 34.384 2.179 0.833 0.896 0.950 0.700 CA 1.452 21 residues pruned to eliminate duplicates I: 123 63.525 2.090 0.680 0.673 0.967 0.656 CB 1.443 122 residues pruned to eliminate duplicates J: 17 22.011 2.024 0.333 0.883 1.000 0.812 CB 1.475 K: 17 16.208 1.862 0.170 0.941 1.000 0.938 CA 1.291 L: 39 34.581 2.174 0.716 0.571 0.974 0.737 CB 1.442 37 residues pruned to eliminate duplicates M: 13 25.104 2.183 0.646 0.909 1.000 0.833 CB 1.432 13 residues pruned to eliminate duplicates N: 13 12.621 1.869 0.171 0.917 1.000 0.833 CA 1.176 13 residues pruned to eliminate duplicates O: 56 42.379 2.183 0.826 0.587 0.927 0.618 CB 1.422 39 residues pruned to eliminate duplicates P: 18 20.087 2.021 0.266 0.899 0.941 0.706 CB 1.445 18 residues pruned to eliminate duplicates Q: 13 20.542 2.057 0.835 0.838 0.833 0.667 CB 1.409 R: 8 9.833 2.117 0.188 0.883 0.857 0.571 CB 1.246 8 residues pruned to eliminate duplicates S: 7 7.248 1.702 0.519 0.487 0.833 0.500 CA 1.392 7 residues pruned to eliminate duplicates T: 21 32.309 2.137 0.703 0.851 1.000 0.750 CA 1.470 21 residues pruned to eliminate duplicates U: 6 13.464 2.242 0.512 0.874 1.000 0.600 CB 1.293 V: 13 33.132 2.131 0.957 0.924 1.000 0.917 CA 1.611 13 residues pruned to eliminate duplicates W: 13 22.300 2.088 0.647 0.856 1.000 0.833 CB 1.381 13 residues pruned to eliminate duplicates X: 13 28.873 2.051 0.819 0.922 1.000 0.917 CA 1.570 13 residues pruned to eliminate duplicates Y: 14 19.971 2.072 0.625 0.869 0.923 0.846 CB 1.301 14 residues pruned to eliminate duplicates Z: 117 52.456 2.083 0.596 0.641 0.931 0.586 CB 1.379 106 residues pruned to eliminate duplicates Z: 7 3.714 1.374 0.337 0.697 0.833 0.667 CA 0.828 7 residues pruned to eliminate duplicates Z: 61 37.157 2.033 0.645 0.532 0.950 0.567 CB 1.462 61 residues pruned to eliminate duplicates Z: 39 31.261 2.119 0.956 0.510 0.921 0.553 CB 1.316 39 residues pruned to eliminate duplicates Z: 12 25.248 2.059 0.905 0.880 1.000 0.818 CB 1.407 12 residues pruned to eliminate duplicates Z: 16 12.019 2.090 0.377 0.354 0.933 0.533 CB 1.352 Z: 8 10.239 1.983 0.182 0.816 1.000 0.857 CB 1.254 13 residues pruned to eliminate duplicates Z: 13 23.198 2.076 0.627 0.918 1.000 0.917 CB 1.398 13 residues pruned to eliminate duplicates Z: 18 24.726 1.969 0.676 0.886 0.882 0.824 CB 1.485 Z: 46 28.839 2.035 0.584 0.504 0.933 0.622 CB 1.424 46 residues pruned to eliminate duplicates Z: 13 20.950 2.096 0.590 0.874 0.917 0.750 CB 1.441 13 residues pruned to eliminate duplicates Z: 15 17.206 1.977 0.766 0.714 0.857 0.571 CB 1.266 15 residues pruned to eliminate duplicates Z: 13 19.480 1.992 0.833 0.874 0.917 0.750 CB 1.223 13 residues pruned to eliminate duplicates Z: 19 26.640 1.889 0.873 0.901 0.944 0.722 CA 1.341 19 residues pruned to eliminate duplicates Z: 17 24.746 2.049 0.502 0.946 0.938 0.938 CA 1.482 18 residues pruned to eliminate duplicates Z: 18 25.159 2.001 0.617 0.869 1.000 0.706 CB 1.377 18 residues pruned to eliminate duplicates Z: 45 29.071 2.023 0.520 0.524 0.932 0.682 CB 1.494 45 residues pruned to eliminate duplicates Z: 29 36.193 2.162 0.708 0.727 0.964 0.821 CA 1.565 20 residues pruned to eliminate duplicates Z: 12 20.799 2.129 0.577 0.928 0.909 0.636 CA 1.439 12 residues pruned to eliminate duplicates Z: 19 21.663 2.010 0.572 0.918 0.889 0.778 CB 1.281 19 residues pruned to eliminate duplicates Z: 39 31.040 2.085 0.499 0.725 0.947 0.658 CB 1.389 26 residues pruned to eliminate duplicates Z: 55 33.556 2.093 0.678 0.543 0.926 0.519 CB 1.347 55 residues pruned to eliminate duplicates Z: 12 19.594 2.069 0.378 0.919 1.000 0.909 CB 1.461 12 residues pruned to eliminate duplicates Z: 13 28.760 2.073 0.803 0.906 1.000 0.750 CA 1.579 13 residues pruned to eliminate duplicates Z: 28 32.709 2.206 0.655 0.700 0.926 0.667 CA 1.552 28 residues pruned to eliminate duplicates Z: 20 33.000 2.208 0.727 0.893 0.947 0.789 CB 1.504 20 residues pruned to eliminate duplicates Z: 34 35.109 2.127 0.879 0.576 1.000 0.606 CB 1.421 34 residues pruned to eliminate duplicates Z: 55 36.154 2.075 0.587 0.658 0.907 0.741 CB 1.422 55 residues pruned to eliminate duplicates Z: 124 59.622 2.087 0.620 0.664 0.927 0.593 CB 1.473 124 residues pruned to eliminate duplicates Z: 13 19.458 2.008 0.648 0.864 1.000 0.833 CB 1.244 13 residues pruned to eliminate duplicates Z: 16 21.240 2.014 0.323 0.921 1.000 0.533 CB 1.448 16 residues pruned to eliminate duplicates Z: 17 27.934 2.025 0.978 0.889 1.000 0.875 CB 1.255 Z: 19 14.437 1.867 0.134 0.897 1.000 0.833 CB 1.151 19 residues pruned to eliminate duplicates Z: 19 33.134 2.220 0.745 0.896 0.944 0.611 CB 1.529 19 residues pruned to eliminate duplicates Z: 6 8.047 1.837 0.100 0.773 1.000 0.800 CB 1.399 6 residues pruned to eliminate duplicates Z: 13 20.377 2.083 0.426 0.929 1.000 0.917 CA 1.386 13 residues pruned to eliminate duplicates Z: 21 39.381 2.171 1.049 0.910 0.950 0.550 CB 1.477 21 residues pruned to eliminate duplicates Z: 13 24.060 2.099 1.005 0.902 0.833 0.333 CB 1.413 13 residues pruned to eliminate duplicates Z: 10 11.905 2.029 -0.123 0.897 1.000 1.000 CA 1.595 10 residues pruned to eliminate duplicates Z: 12 17.166 1.978 0.533 0.904 0.909 0.545 CB 1.337 12 residues pruned to eliminate duplicates Z: 19 29.370 2.280 0.513 0.903 0.944 0.833 CA 1.514 19 residues pruned to eliminate duplicates Z: 13 19.235 2.029 0.458 0.864 1.000 0.667 CA 1.376 13 residues pruned to eliminate duplicates Z: 16 20.142 2.079 0.511 0.912 1.000 0.800 CA 1.172 16 residues pruned to eliminate duplicates Z: 12 13.271 1.972 0.081 0.915 0.909 0.818 CA 1.459 12 residues pruned to eliminate duplicates Z: 18 27.481 2.012 0.796 0.885 0.941 0.765 CA 1.415 18 residues pruned to eliminate duplicates Z: 19 23.053 1.863 0.610 0.835 1.000 0.722 CA 1.357 19 residues pruned to eliminate duplicates Z: 19 18.701 2.060 0.307 0.867 0.944 0.722 CB 1.267 19 residues pruned to eliminate duplicates Z: 17 27.966 2.033 0.673 0.904 1.000 0.875 CA 1.464 17 residues pruned to eliminate duplicates Z: 21 39.239 2.156 0.973 0.911 0.950 0.500 CB 1.538 21 residues pruned to eliminate duplicates Z: 16 26.917 2.017 0.551 0.939 1.000 0.733 CB 1.544 16 residues pruned to eliminate duplicates Z: 116 45.137 2.024 0.532 0.599 0.939 0.557 CB 1.315 116 residues pruned to eliminate duplicates Z: 18 33.614 2.029 0.870 0.909 1.000 0.706 CB 1.525 18 residues pruned to eliminate duplicates Z: 39 27.909 2.149 0.699 0.503 0.895 0.579 CB 1.381 39 residues pruned to eliminate duplicates Z: 20 27.685 1.978 0.802 0.899 1.000 0.684 CB 1.274 20 residues pruned to eliminate duplicates Z: 21 33.239 2.130 0.751 0.890 1.000 0.700 CA 1.434 21 residues pruned to eliminate duplicates Z: 51 39.658 2.066 0.711 0.610 0.960 0.620 CB 1.488 51 residues pruned to eliminate duplicates Z: 21 34.002 2.161 0.874 0.879 0.900 0.500 CB 1.513 21 residues pruned to eliminate duplicates Z: 18 22.932 1.941 0.492 0.904 1.000 0.882 CB 1.368 18 residues pruned to eliminate duplicates Z: 56 38.794 2.036 0.617 0.751 0.909 0.582 CB 1.397 56 residues pruned to eliminate duplicates Z: 21 19.148 1.871 0.498 0.870 0.900 0.700 CB 1.239 21 residues pruned to eliminate duplicates Z: 62 41.311 2.067 0.521 0.769 0.934 0.492 CB 1.420 62 residues pruned to eliminate duplicates Z: 29 22.452 2.001 0.674 0.611 0.857 0.643 CB 1.331 29 residues pruned to eliminate duplicates Z: 19 21.910 1.919 0.536 0.877 0.944 0.778 CA 1.347 19 residues pruned to eliminate duplicates Z: 12 26.220 2.075 0.693 0.905 1.000 0.818 CA 1.602 12 residues pruned to eliminate duplicates Z: 18 31.707 1.999 1.002 0.896 0.941 0.706 CA 1.462 18 residues pruned to eliminate duplicates Z: 60 37.457 2.050 0.611 0.537 0.966 0.695 CB 1.474 60 residues pruned to eliminate duplicates Z: 19 19.181 1.907 0.521 0.915 0.889 0.833 CA 1.240 19 residues pruned to eliminate duplicates Z: 22 23.109 2.102 0.760 0.710 0.857 0.714 CB 1.315 21 residues pruned to eliminate duplicates Z: 17 34.027 2.074 0.787 0.926 1.000 0.812 CA 1.610 17 residues pruned to eliminate duplicates Z: 14 17.722 2.041 0.654 0.889 0.923 0.769 CB 1.136 14 residues pruned to eliminate duplicates Z: 9 8.295 1.668 0.253 0.884 0.875 0.875 CB 1.159 8 residues pruned to eliminate duplicates Z: 19 27.677 1.930 0.886 0.831 0.944 0.722 CB 1.427 19 residues pruned to eliminate duplicates Z: 13 31.971 2.136 0.909 0.922 1.000 0.917 CA 1.592 13 residues pruned to eliminate duplicates Z: 13 22.045 2.110 0.777 0.889 0.917 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 18 26.557 1.985 0.711 0.904 0.941 0.706 CA 1.436 18 residues pruned to eliminate duplicates Z: 14 19.010 1.966 0.469 0.914 1.000 0.846 CA 1.291 14 residues pruned to eliminate duplicates Z: 9 10.128 1.964 0.287 0.799 1.000 0.625 CB 1.090 8 residues pruned to eliminate duplicates Z: 13 21.729 2.115 0.530 0.907 0.917 0.750 CA 1.503 13 residues pruned to eliminate duplicates Z: 12 27.944 2.119 0.751 0.896 1.000 0.909 CB 1.627 12 residues pruned to eliminate duplicates Z: 19 22.124 2.056 0.521 0.906 0.944 0.722 CB 1.256 19 residues pruned to eliminate duplicates Z: 18 30.030 1.999 0.787 0.885 1.000 0.706 CA 1.471 18 residues pruned to eliminate duplicates Z: 13 19.229 2.021 0.373 0.856 1.000 0.833 CB 1.476 13 residues pruned to eliminate duplicates Z: 17 17.219 1.991 0.459 0.897 0.875 0.812 CB 1.213 17 residues pruned to eliminate duplicates Z: 14 29.226 1.977 1.139 0.925 0.846 0.462 CA 1.590 14 residues pruned to eliminate duplicates Z: 14 14.976 1.890 0.307 0.823 1.000 0.769 CA 1.271 14 residues pruned to eliminate duplicates Z: 14 18.292 2.018 0.359 0.810 1.000 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 14 21.827 2.043 0.701 0.887 1.000 0.692 CA 1.255 14 residues pruned to eliminate duplicates Z: 12 16.201 1.956 0.431 0.899 1.000 0.727 CA 1.247 12 residues pruned to eliminate duplicates Z: 18 17.477 1.793 0.474 0.881 0.941 0.647 CB 1.234 18 residues pruned to eliminate duplicates Z: 17 21.805 2.004 0.772 0.903 0.938 0.812 CA 1.167 17 residues pruned to eliminate duplicates Z: 19 25.403 1.994 0.652 0.906 0.944 0.611 CB 1.369 20 residues pruned to eliminate duplicates Z: 45 39.133 2.078 0.617 0.825 0.977 0.568 CB 1.356 45 residues pruned to eliminate duplicates Z: 13 13.850 1.861 0.370 0.840 0.917 0.833 CB 1.277 13 residues pruned to eliminate duplicates Z: 12 17.220 2.045 0.304 0.914 1.000 0.818 CB 1.377 12 residues pruned to eliminate duplicates Z: 19 22.575 1.931 0.618 0.913 0.944 0.556 CB 1.277 19 residues pruned to eliminate duplicates Z: 13 17.298 1.987 0.352 0.876 1.000 0.833 CB 1.350 13 residues pruned to eliminate duplicates Z: 19 27.149 1.927 0.767 0.905 0.944 0.333 CB 1.416 19 residues pruned to eliminate duplicates Z: 18 20.401 1.908 0.472 0.902 0.941 0.824 CA 1.336 18 residues pruned to eliminate duplicates Z: 11 22.164 2.120 0.632 0.874 1.000 0.900 CB 1.474 11 residues pruned to eliminate duplicates Z: 14 19.311 2.040 0.341 0.816 1.000 0.692 CB 1.488 14 residues pruned to eliminate duplicates Z: 13 21.417 2.126 0.512 0.902 1.000 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 19 27.609 1.954 0.816 0.832 0.944 0.667 CA 1.458 19 residues pruned to eliminate duplicates Z: 106 51.593 2.073 0.627 0.587 0.943 0.686 CB 1.456 118 residues pruned to eliminate duplicates Z: 126 58.851 2.068 0.637 0.658 0.952 0.656 CB 1.410 126 residues pruned to eliminate duplicates Z: 38 29.039 2.057 0.456 0.745 0.919 0.595 CB 1.392 38 residues pruned to eliminate duplicates Z: 13 22.330 2.033 0.962 0.845 0.917 0.750 CB 1.311 13 residues pruned to eliminate duplicates Z: 14 18.456 1.872 0.464 0.886 0.923 0.846 CA 1.461 14 residues pruned to eliminate duplicates Z: 11 9.558 1.950 0.338 0.719 0.700 0.400 CB 1.358 Z: 62 39.766 2.050 0.590 0.752 0.869 0.557 CB 1.435 62 residues pruned to eliminate duplicates Z: 18 38.130 1.986 1.116 0.942 1.000 0.412 CB 1.525 17 residues pruned to eliminate duplicates Z: 18 20.775 2.050 0.272 0.935 1.000 0.882 CB 1.347 18 residues pruned to eliminate duplicates Z: 17 22.925 2.006 0.418 0.876 1.000 0.625 CB 1.464 17 residues pruned to eliminate duplicates Z: 17 31.314 2.026 1.178 0.907 1.000 0.750 CA 1.261 17 residues pruned to eliminate duplicates Z: 78 40.525 2.058 0.585 0.573 0.922 0.701 CB 1.430 78 residues pruned to eliminate duplicates Z: 28 25.044 1.884 0.805 0.667 0.889 0.444 CA 1.366 28 residues pruned to eliminate duplicates Z: 8 7.280 1.939 0.659 0.527 0.714 0.571 CB 1.167 Z: 16 16.504 1.909 0.491 0.754 0.867 0.733 CB 1.377 16 residues pruned to eliminate duplicates Z: 14 12.736 2.059 0.457 0.384 1.000 0.462 CB 1.332 14 residues pruned to eliminate duplicates Z: 17 30.133 1.991 0.825 0.925 1.000 0.750 CB 1.454 17 residues pruned to eliminate duplicates Z: 17 26.012 2.024 0.877 0.909 1.000 0.750 CA 1.216 17 residues pruned to eliminate duplicates Z: 21 27.636 2.157 0.506 0.893 0.950 0.800 CA 1.438 21 residues pruned to eliminate duplicates Z: 17 13.029 2.059 0.560 0.543 0.812 0.625 CB 1.196 8 residues pruned to eliminate duplicates Z: 17 22.665 2.056 0.401 0.921 0.938 0.750 CA 1.477 17 residues pruned to eliminate duplicates Z: 13 21.731 2.109 0.536 0.895 1.000 1.000 CA 1.389 13 residues pruned to eliminate duplicates Z: 18 26.722 1.965 0.708 0.920 1.000 0.941 CA 1.360 18 residues pruned to eliminate duplicates Z: 17 21.496 2.001 0.738 0.877 0.938 0.750 CA 1.197 17 residues pruned to eliminate duplicates Z: 16 10.692 2.058 0.471 0.385 0.867 0.667 CB 1.189 16 residues pruned to eliminate duplicates Z: 12 14.595 1.878 0.182 0.906 1.000 0.909 CB 1.409 12 residues pruned to eliminate duplicates Z: 58 37.887 2.053 0.657 0.561 0.930 0.649 CB 1.495 58 residues pruned to eliminate duplicates Z: 32 28.016 2.069 0.670 0.640 0.968 0.581 CA 1.320 32 residues pruned to eliminate duplicates Z: 56 37.595 2.064 0.730 0.546 0.927 0.582 CB 1.464 56 residues pruned to eliminate duplicates Z: 9 11.132 1.783 0.288 0.863 1.000 0.875 CA 1.257 9 residues pruned to eliminate duplicates Z: 8 3.584 1.652 0.552 0.551 1.000 1.000 CB 0.503 Z: 18 19.070 1.837 0.405 0.896 1.000 0.706 CA 1.284 17 residues pruned to eliminate duplicates Z: 12 19.610 2.314 0.262 0.912 1.000 0.818 CA 1.434 12 residues pruned to eliminate duplicates Z: 12 19.019 1.991 0.307 0.898 1.000 0.818 CB 1.576 12 residues pruned to eliminate duplicates Z: 12 16.853 2.054 0.282 0.911 1.000 0.909 CB 1.368 12 residues pruned to eliminate duplicates Z: 20 22.242 1.946 0.735 0.915 0.895 0.474 CB 1.194 20 residues pruned to eliminate duplicates Z: 22 19.158 2.068 0.638 0.672 0.905 0.667 CB 1.163 22 residues pruned to eliminate duplicates Z: 28 35.678 2.192 0.603 0.741 1.000 0.815 CB 1.575 28 residues pruned to eliminate duplicates Z: 13 12.026 1.704 0.568 0.925 0.917 0.917 CB 0.995 Z: 18 9.162 2.014 0.290 0.338 0.824 0.529 CB 1.240 18 residues pruned to eliminate duplicates Z: 9 4.684 1.604 0.405 0.380 0.750 0.375 CB 1.114 9 residues pruned to eliminate duplicates Z: 6 7.373 1.835 0.293 0.621 1.000 0.600 CA 1.240 6 residues pruned to eliminate duplicates Z: 8 14.298 2.011 1.112 0.534 0.857 0.714 CB 1.435 9 residues pruned to eliminate duplicates Z: 19 24.301 1.903 0.713 0.846 0.944 0.778 CB 1.383 19 residues pruned to eliminate duplicates Z: 38 25.287 2.062 0.490 0.535 0.973 0.676 CB 1.344 38 residues pruned to eliminate duplicates Z: 12 5.867 1.746 0.335 0.325 0.818 0.364 CB 1.124 12 residues pruned to eliminate duplicates Z: 11 10.452 2.168 0.089 0.905 1.000 0.900 CA 0.996 11 residues pruned to eliminate duplicates Z: 19 16.213 1.693 0.401 0.836 1.000 0.722 CA 1.207 19 residues pruned to eliminate duplicates Z: 18 18.291 1.940 0.489 0.850 0.882 0.765 CA 1.289 18 residues pruned to eliminate duplicates Z: 14 23.931 1.937 0.603 0.893 1.000 0.923 CA 1.535 14 residues pruned to eliminate duplicates Z: 53 37.925 2.154 0.804 0.584 0.923 0.577 CB 1.352 53 residues pruned to eliminate duplicates Z: 12 17.180 1.954 0.669 0.886 0.909 0.636 CB 1.261 12 residues pruned to eliminate duplicates Z: 11 18.260 2.009 0.614 0.915 1.000 0.500 CB 1.258 11 residues pruned to eliminate duplicates Z: 21 21.602 2.030 0.306 0.906 1.000 0.900 CA 1.296 21 residues pruned to eliminate duplicates Z: 13 25.073 2.128 0.789 0.888 1.000 0.417 CB 1.370 13 residues pruned to eliminate duplicates Z: 17 21.649 1.901 0.512 0.945 1.000 0.500 CB 1.303 18 residues pruned to eliminate duplicates Z: 19 15.188 1.981 0.009 0.881 0.944 0.944 CB 1.374 19 residues pruned to eliminate duplicates Z: 20 30.692 2.207 0.716 0.907 0.895 0.789 CB 1.476 20 residues pruned to eliminate duplicates Z: 89 47.186 2.102 0.606 0.645 0.909 0.670 CB 1.432 89 residues pruned to eliminate duplicates Z: 19 27.870 1.955 0.870 0.917 1.000 0.389 CB 1.269 19 residues pruned to eliminate duplicates Z: 17 22.671 1.902 0.537 0.921 1.000 0.562 CB 1.365 17 residues pruned to eliminate duplicates Z: 14 11.579 2.070 0.386 0.392 0.923 0.615 CA 1.359 14 residues pruned to eliminate duplicates Z: 17 26.129 2.019 0.900 0.898 1.000 0.812 CA 1.218 17 residues pruned to eliminate duplicates Z: 19 39.404 2.305 0.866 0.901 1.000 0.778 CB 1.541 19 residues pruned to eliminate duplicates Z: 11 16.358 2.003 0.553 0.925 0.900 0.600 CB 1.296 11 residues pruned to eliminate duplicates Z: 16 17.509 1.849 0.297 0.900 1.000 0.800 CB 1.347 16 residues pruned to eliminate duplicates Z: 17 21.074 1.892 0.449 0.908 1.000 0.562 CA 1.365 17 residues pruned to eliminate duplicates Z: 12 16.446 1.980 0.538 0.905 1.000 0.727 CB 1.159 12 residues pruned to eliminate duplicates Z: 17 33.807 2.053 0.964 0.920 1.000 0.438 CB 1.476 17 residues pruned to eliminate duplicates Z: 13 29.311 2.121 0.990 0.904 0.917 0.667 CA 1.558 13 residues pruned to eliminate duplicates Z: 18 20.397 1.924 0.571 0.855 0.941 0.882 CA 1.283 18 residues pruned to eliminate duplicates Z: 13 9.960 1.929 0.161 0.360 1.000 0.667 CA 1.492 13 residues pruned to eliminate duplicates Z: 20 31.117 2.217 0.685 0.930 0.895 0.842 CB 1.493 20 residues pruned to eliminate duplicates Z: 40 31.845 2.002 0.788 0.528 0.949 0.513 CB 1.461 40 residues pruned to eliminate duplicates Z: 99 53.537 2.070 0.648 0.658 0.959 0.653 CB 1.427 99 residues pruned to eliminate duplicates Z: 22 19.176 1.809 0.533 0.825 0.905 0.810 CA 1.259 22 residues pruned to eliminate duplicates Z: 17 26.305 1.876 0.849 0.916 1.000 0.625 CB 1.339 17 residues pruned to eliminate duplicates Z: 13 22.949 2.018 0.638 0.876 1.000 0.750 CA 1.457 13 residues pruned to eliminate duplicates Z: 18 30.678 1.957 0.911 0.930 0.941 0.588 CB 1.478 18 residues pruned to eliminate duplicates Z: 20 24.406 1.931 0.696 0.915 0.895 0.526 CB 1.350 20 residues pruned to eliminate duplicates Z: 13 17.738 2.015 0.407 0.864 0.917 0.833 CB 1.444 13 residues pruned to eliminate duplicates Z: 17 31.239 2.055 1.105 0.927 1.000 0.688 CB 1.266 17 residues pruned to eliminate duplicates Z: 10 10.126 1.965 0.161 0.827 0.889 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 17 23.029 1.987 0.810 0.883 1.000 0.875 CA 1.157 17 residues pruned to eliminate duplicates Z: 7 5.670 1.778 -0.006 0.702 0.833 0.333 CB 1.308 7 residues pruned to eliminate duplicates Z: 12 17.795 2.085 0.781 0.919 0.909 0.727 CB 1.120 12 residues pruned to eliminate duplicates Z: 18 16.430 1.984 0.202 0.865 0.941 0.765 CB 1.300 18 residues pruned to eliminate duplicates Z: 19 40.876 2.333 1.039 0.893 0.944 0.611 CB 1.540 19 residues pruned to eliminate duplicates Z: 60 36.863 2.054 0.584 0.581 0.915 0.610 CB 1.491 60 residues pruned to eliminate duplicates Z: 12 24.123 2.133 0.936 0.919 0.909 0.545 CB 1.365 12 residues pruned to eliminate duplicates Z: 17 34.468 2.055 0.966 0.944 0.938 0.438 CA 1.576 18 residues pruned to eliminate duplicates Z: 16 21.123 2.015 0.278 0.922 1.000 0.800 CB 1.490 16 residues pruned to eliminate duplicates Z: 21 26.341 2.152 0.816 0.675 0.900 0.700 CB 1.425 21 residues pruned to eliminate duplicates Z: 14 23.014 1.973 0.814 0.862 0.923 0.692 CA 1.418 14 residues pruned to eliminate duplicates Z: 19 18.835 1.952 0.665 0.925 0.889 0.556 CB 1.078 19 residues pruned to eliminate duplicates Z: 12 25.808 2.153 0.760 0.915 0.909 0.636 CB 1.597 12 residues pruned to eliminate duplicates Z: 15 13.144 1.881 0.180 0.942 0.857 0.857 CA 1.281 15 residues pruned to eliminate duplicates Z: 6 10.819 2.103 0.184 0.846 1.000 0.600 CB 1.444 6 residues pruned to eliminate duplicates Z: 120 50.708 2.061 0.578 0.628 0.933 0.622 CB 1.358 120 residues pruned to eliminate duplicates Z: 13 16.864 1.981 0.532 0.840 1.000 0.750 CB 1.196 13 residues pruned to eliminate duplicates Z: 9 7.817 1.719 0.398 0.505 0.875 0.625 CB 1.308 9 residues pruned to eliminate duplicates Z: 13 19.816 2.038 0.409 0.850 1.000 0.750 CB 1.475 13 residues pruned to eliminate duplicates Z: 39 30.193 2.068 0.812 0.571 0.895 0.658 CB 1.364 39 residues pruned to eliminate duplicates Z: 20 19.797 2.062 0.676 0.595 0.895 0.474 CB 1.341 20 residues pruned to eliminate duplicates Z: 20 34.913 2.193 0.908 0.872 0.947 0.842 CB 1.473 20 residues pruned to eliminate duplicates Z: 13 17.756 1.992 0.436 0.917 1.000 0.583 CB 1.264 13 residues pruned to eliminate duplicates Z: 53 30.698 2.045 0.563 0.617 0.885 0.635 CB 1.347 54 residues pruned to eliminate duplicates Z: 18 27.042 1.915 0.865 0.898 0.941 0.647 CB 1.396 18 residues pruned to eliminate duplicates Z: 12 13.860 1.888 0.680 0.539 0.909 0.636 CA 1.395 12 residues pruned to eliminate duplicates Z: 18 15.885 1.970 0.079 0.864 1.000 0.765 CB 1.329 18 residues pruned to eliminate duplicates Z: 88 50.690 2.134 0.765 0.648 0.920 0.667 CB 1.366 88 residues pruned to eliminate duplicates Z: 14 24.793 1.895 1.033 0.882 0.923 0.846 CB 1.399 14 residues pruned to eliminate duplicates Z: 19 17.071 2.003 0.350 0.886 0.889 0.500 CB 1.208 19 residues pruned to eliminate duplicates Z: 20 22.515 1.967 0.756 0.902 0.842 0.263 CB 1.266 20 residues pruned to eliminate duplicates Z: 21 24.747 1.878 0.858 0.869 0.900 0.500 CB 1.287 22 residues pruned to eliminate duplicates Z: 15 11.406 2.042 0.291 0.339 0.929 0.571 CA 1.485 15 residues pruned to eliminate duplicates Z: 14 16.965 2.055 0.497 0.937 0.923 0.615 CB 1.154 14 residues pruned to eliminate duplicates Z: 17 32.536 2.046 0.842 0.907 1.000 0.688 CA 1.534 17 residues pruned to eliminate duplicates Z: 32 21.144 2.019 0.591 0.616 0.903 0.710 CA 1.172 32 residues pruned to eliminate duplicates Z: 6 7.185 1.739 0.185 0.664 1.000 0.800 CA 1.339 6 residues pruned to eliminate duplicates Z: 7 10.320 1.595 1.077 0.842 1.000 0.833 N 0.947 Z: 32 22.226 2.073 0.604 0.536 0.871 0.677 CB 1.331 32 residues pruned to eliminate duplicates Z: 21 21.782 1.868 0.484 0.877 0.950 0.600 CA 1.343 20 residues pruned to eliminate duplicates Z: 12 6.321 1.626 0.383 0.228 0.909 0.364 CB 1.282 12 residues pruned to eliminate duplicates Z: 13 22.428 2.008 0.798 0.857 0.917 0.833 CB 1.442 13 residues pruned to eliminate duplicates Z: 12 22.576 2.064 0.686 0.874 1.000 0.818 CA 1.423 12 residues pruned to eliminate duplicates Z: 26 28.637 2.135 0.741 0.731 0.880 0.600 CB 1.422 26 residues pruned to eliminate duplicates Z: 59 43.879 2.072 0.676 0.786 0.948 0.603 CB 1.361 60 residues pruned to eliminate duplicates Z: 14 15.397 1.914 0.492 0.861 0.923 0.769 CB 1.190 14 residues pruned to eliminate duplicates Z: 32 25.596 2.085 0.703 0.536 0.903 0.710 CB 1.384 32 residues pruned to eliminate duplicates Z: 18 24.474 1.775 0.870 0.919 0.941 0.353 CB 1.339 17 residues pruned to eliminate duplicates Z: 14 10.824 2.091 0.455 0.630 0.923 0.692 CB 0.946 14 residues pruned to eliminate duplicates Z: 14 20.087 1.831 0.900 0.895 1.000 0.462 CB 1.148 14 residues pruned to eliminate duplicates Z: 17 27.220 2.035 1.008 0.892 0.938 0.562 CB 1.276 17 residues pruned to eliminate duplicates Z: 23 27.852 2.085 0.973 0.664 0.955 0.682 CB 1.299 23 residues pruned to eliminate duplicates Z: 16 31.918 1.959 1.027 0.912 1.000 0.667 CB 1.470 16 residues pruned to eliminate duplicates Z: 12 17.691 1.987 0.445 0.910 1.000 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 13 18.277 1.909 0.823 0.798 0.917 0.667 CA 1.274 13 residues pruned to eliminate duplicates Z: 17 22.433 1.911 0.613 0.928 0.938 0.625 CB 1.359 17 residues pruned to eliminate duplicates Z: 11 9.310 1.673 0.646 0.419 0.900 0.500 CA 1.293 Z: 11 15.831 2.034 0.484 0.910 0.900 0.400 CB 1.307 11 residues pruned to eliminate duplicates Z: 12 13.883 2.040 0.202 0.831 0.909 0.636 CA 1.410 12 residues pruned to eliminate duplicates Z: 80 45.446 2.073 0.630 0.609 0.949 0.671 CB 1.437 80 residues pruned to eliminate duplicates Z: 12 17.574 1.976 0.550 0.827 1.000 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 9 13.454 2.027 0.581 0.751 0.875 0.875 CB 1.355 9 residues pruned to eliminate duplicates Z: 8 8.793 1.757 0.113 0.864 1.000 0.714 CB 1.246 Z: 7 4.016 1.888 0.665 0.404 0.833 0.333 CB 0.692 6 residues pruned to eliminate duplicates Z: 14 25.256 2.163 0.679 0.805 1.000 0.769 CB 1.477 14 residues pruned to eliminate duplicates Z: 74 47.460 2.129 0.827 0.613 0.932 0.562 CB 1.377 73 residues pruned to eliminate duplicates Z: 7 9.755 1.705 0.736 0.571 1.000 0.833 CB 1.255 7 residues pruned to eliminate duplicates Z: 52 33.643 2.092 0.727 0.529 0.922 0.647 CB 1.374 52 residues pruned to eliminate duplicates Z: 10 14.718 2.040 0.656 0.887 1.000 0.778 CB 1.047 10 residues pruned to eliminate duplicates Z: 14 21.046 2.002 0.736 0.888 1.000 0.846 CB 1.210 14 residues pruned to eliminate duplicates Z: 16 18.729 1.812 0.509 0.888 1.000 0.600 CA 1.275 16 residues pruned to eliminate duplicates Z: 48 27.906 2.054 0.374 0.733 0.894 0.681 CB 1.308 48 residues pruned to eliminate duplicates Z: 64 46.177 2.118 0.593 0.784 0.921 0.667 CB 1.459 64 residues pruned to eliminate duplicates Z: 10 16.683 1.793 0.892 0.852 1.000 0.444 CB 1.212 10 residues pruned to eliminate duplicates Z: 18 22.049 1.947 0.580 0.922 0.941 0.882 CA 1.298 18 residues pruned to eliminate duplicates Z: 17 21.069 2.014 0.403 0.877 0.938 0.875 CB 1.443 17 residues pruned to eliminate duplicates Z: 18 24.723 1.977 0.644 0.910 0.941 0.706 CA 1.390 18 residues pruned to eliminate duplicates Z: 62 39.960 2.066 0.797 0.575 0.967 0.639 CB 1.326 62 residues pruned to eliminate duplicates Z: 15 9.658 2.104 0.233 0.274 0.929 0.143 CB 1.385 15 residues pruned to eliminate duplicates Z: 16 20.102 2.026 0.316 0.881 0.933 0.867 CB 1.511 16 residues pruned to eliminate duplicates Z: 18 32.592 1.858 1.169 0.864 0.941 0.412 CB 1.528 18 residues pruned to eliminate duplicates Z: 17 25.089 1.971 1.012 0.895 0.938 0.562 CA 1.209 17 residues pruned to eliminate duplicates Z: 54 32.259 2.043 0.498 0.648 0.887 0.509 CB 1.422 54 residues pruned to eliminate duplicates Z: 18 24.957 1.958 0.642 0.887 0.941 0.588 CA 1.443 18 residues pruned to eliminate duplicates Z: 18 8.706 1.812 0.722 0.225 0.824 0.529 CB 1.134 18 residues pruned to eliminate duplicates Z: 7 10.296 1.834 0.469 0.873 1.000 0.667 CB 1.136 7 residues pruned to eliminate duplicates Z: 17 26.981 2.022 1.025 0.908 1.000 0.688 CB 1.170 17 residues pruned to eliminate duplicates Z: 7 7.249 1.758 0.086 0.675 1.000 0.667 CA 1.318 7 residues pruned to eliminate duplicates Z: 17 10.636 1.776 0.395 0.304 0.938 0.750 CB 1.424 17 residues pruned to eliminate duplicates 6 1.646 1.641 0.185 0.248 0.600 0.400 CB 0.844 ? Z: 18 19.857 1.922 0.478 0.886 0.941 0.765 CA 1.300 18 residues pruned to eliminate duplicates Z: 61 43.666 2.052 0.670 0.768 0.917 0.600 CB 1.415 61 residues pruned to eliminate duplicates Z: 83 35.831 2.047 0.482 0.533 0.915 0.732 CB 1.380 83 residues pruned to eliminate duplicates Z: 17 27.429 2.021 1.068 0.910 0.938 0.375 CB 1.241 17 residues pruned to eliminate duplicates Z: 19 8.296 1.793 0.329 0.377 0.889 0.611 CB 1.053 19 residues pruned to eliminate duplicates Z: 47 38.072 2.063 0.644 0.776 0.913 0.413 CB 1.420 47 residues pruned to eliminate duplicates Z: 59 41.346 2.056 0.678 0.770 0.897 0.569 CB 1.383 59 residues pruned to eliminate duplicates Z: 51 24.329 1.932 0.502 0.514 0.900 0.600 CB 1.300 51 residues pruned to eliminate duplicates Z: 10 7.066 1.577 0.489 0.422 0.889 0.444 CA 1.224 Z: 12 19.838 2.026 0.631 0.859 1.000 0.818 CB 1.331 12 residues pruned to eliminate duplicates Z: 8 5.296 1.918 0.219 0.277 0.857 0.571 CA 1.286 8 residues pruned to eliminate duplicates Z: 12 9.977 1.695 0.593 0.889 1.000 0.727 CB 0.802 12 residues pruned to eliminate duplicates Z: 13 23.936 2.061 0.640 0.893 1.000 0.750 CA 1.468 13 residues pruned to eliminate duplicates Z: 33 28.081 1.979 0.676 0.508 0.938 0.531 CB 1.583 33 residues pruned to eliminate duplicates Z: 6 4.525 1.304 0.572 0.702 1.000 0.600 O 0.822 6 residues pruned to eliminate duplicates Z: 22 34.312 2.158 0.770 0.827 0.952 0.762 CA 1.551 22 residues pruned to eliminate duplicates Z: 8 7.771 1.991 -0.119 0.910 1.000 1.000 CB 1.187 8 residues pruned to eliminate duplicates Z: 7 10.102 1.949 0.108 0.882 1.000 0.500 CA 1.382 7 residues pruned to eliminate duplicates Z: 13 21.214 2.039 0.579 0.893 1.000 0.917 CA 1.366 13 residues pruned to eliminate duplicates Z: 13 12.172 1.670 0.793 0.903 0.917 0.833 CB 0.913 13 residues pruned to eliminate duplicates Z: 13 25.311 2.111 0.892 0.871 1.000 0.750 CB 1.335 13 residues pruned to eliminate duplicates Z: 15 28.540 2.072 0.652 0.914 1.000 0.786 CB 1.576 15 residues pruned to eliminate duplicates Z: 18 31.188 1.871 0.985 0.944 1.000 0.471 CB 1.411 18 residues pruned to eliminate duplicates Z: 20 43.383 2.241 1.007 0.927 1.000 0.579 CB 1.551 20 residues pruned to eliminate duplicates Z: 15 18.109 1.974 0.312 0.725 1.000 0.857 CB 1.525 15 residues pruned to eliminate duplicates Z: 9 4.950 1.562 0.275 0.672 1.000 0.625 CB 0.750 Z: 6 3.755 1.510 0.248 0.561 0.800 0.600 O 1.050 Z: 14 16.820 1.846 0.813 0.839 0.846 0.538 CB 1.231 14 residues pruned to eliminate duplicates Z: 20 34.288 2.220 0.762 0.910 0.947 0.632 CB 1.505 20 residues pruned to eliminate duplicates Z: 7 4.709 1.591 0.842 0.393 0.667 0.500 N 1.101 Z: 14 18.844 2.064 0.189 0.922 1.000 0.769 CB 1.497 14 residues pruned to eliminate duplicates Z: 14 16.538 2.042 0.645 0.883 0.846 0.385 CB 1.167 14 residues pruned to eliminate duplicates Z: 18 13.186 1.903 -0.021 0.918 1.000 0.882 CB 1.211 18 residues pruned to eliminate duplicates Z: 109 56.448 2.072 0.558 0.694 0.981 0.639 CB 1.437 109 residues pruned to eliminate duplicates Z: 7 6.554 1.766 0.193 0.898 1.000 1.000 CB 0.908 6 residues pruned to eliminate duplicates Z: 17 22.594 1.891 0.652 0.943 1.000 0.312 CB 1.253 17 residues pruned to eliminate duplicates Z: 12 27.650 2.127 0.902 0.907 1.000 0.636 CB 1.465 12 residues pruned to eliminate duplicates Z: 68 37.291 1.967 0.533 0.720 0.925 0.657 CB 1.339 64 residues pruned to eliminate duplicates Z: 14 20.580 1.884 0.620 0.834 1.000 0.692 CA 1.402 14 residues pruned to eliminate duplicates Z: 17 25.001 1.969 0.951 0.913 0.938 0.750 CB 1.228 17 residues pruned to eliminate duplicates Z: 12 19.162 2.066 0.489 0.896 0.909 0.818 CB 1.481 12 residues pruned to eliminate duplicates Z: 10 11.553 1.840 0.469 0.814 0.889 0.444 CB 1.220 11 residues pruned to eliminate duplicates Z: 20 12.597 1.965 0.637 0.585 0.895 0.474 CB 0.926 30 residues pruned to eliminate duplicates Z: 10 9.558 1.575 0.619 0.860 0.889 0.889 CB 1.033 10 residues pruned to eliminate duplicates Z: 38 33.295 2.124 0.839 0.543 0.973 0.595 CB 1.380 38 residues pruned to eliminate duplicates Z: 14 10.813 1.572 0.520 0.914 1.000 0.769 CB 0.888 12 residues pruned to eliminate duplicates Z: 6 7.696 1.796 0.270 0.695 1.000 0.800 CB 1.263 6 residues pruned to eliminate duplicates Z: 116 59.507 2.076 0.643 0.687 0.957 0.626 CB 1.433 116 residues pruned to eliminate duplicates Z: 10 3.625 1.369 0.328 0.271 1.000 0.444 CB 0.862 Z: 10 17.184 2.072 0.625 0.875 1.000 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 39 33.037 2.092 0.693 0.624 0.974 0.789 CB 1.383 39 residues pruned to eliminate duplicates Z: 16 8.538 1.948 0.240 0.357 0.867 0.533 CB 1.228 16 residues pruned to eliminate duplicates Z: 65 35.974 2.018 0.592 0.537 0.922 0.625 CB 1.463 65 residues pruned to eliminate duplicates Z: 22 9.485 1.831 0.392 0.468 0.857 0.524 CB 0.979 Z: 13 20.457 1.955 0.584 0.838 1.000 0.500 CB 1.425 13 residues pruned to eliminate duplicates Z: 21 20.452 1.883 0.532 0.838 0.950 0.700 CB 1.247 21 residues pruned to eliminate duplicates Z: 37 33.893 2.186 0.758 0.568 0.972 0.722 CB 1.416 37 residues pruned to eliminate duplicates Z: 18 29.063 1.994 1.173 0.896 0.941 0.412 CB 1.238 18 residues pruned to eliminate duplicates Z: 61 42.275 2.059 0.518 0.776 0.967 0.533 CB 1.415 61 residues pruned to eliminate duplicates Z: 19 14.380 1.878 0.206 0.838 0.944 0.778 CB 1.185 19 residues pruned to eliminate duplicates Z: 13 21.157 1.923 0.580 0.908 1.000 0.833 CA 1.427 13 residues pruned to eliminate duplicates Z: 29 25.269 1.953 0.616 0.660 0.893 0.429 CB 1.460 29 residues pruned to eliminate duplicates Z: 11 8.252 1.638 0.595 0.874 0.900 0.800 CB 0.807 11 residues pruned to eliminate duplicates Z: 73 42.846 2.034 0.610 0.610 0.972 0.625 CB 1.429 73 residues pruned to eliminate duplicates Z: 15 11.438 2.113 0.382 0.335 0.857 0.571 CB 1.463 15 residues pruned to eliminate duplicates Z: 12 8.781 1.713 0.565 0.273 1.000 0.364 CB 1.277 12 residues pruned to eliminate duplicates Z: 7 3.623 1.483 0.357 0.605 0.833 0.667 CB 0.798 Z: 7 4.171 1.787 -0.113 0.600 0.833 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 38 32.884 2.177 0.839 0.539 0.946 0.703 CB 1.375 38 residues pruned to eliminate duplicates Z: 19 29.111 2.165 0.707 0.874 0.944 0.667 CB 1.431 19 residues pruned to eliminate duplicates Z: 16 10.535 1.643 0.702 0.758 0.933 0.667 CB 0.829 16 residues pruned to eliminate duplicates Z: 42 27.909 2.084 0.663 0.504 0.902 0.439 CB 1.387 53 residues pruned to eliminate duplicates Z: 14 11.004 1.742 0.282 0.611 1.000 0.769 CB 1.230 14 residues pruned to eliminate duplicates Z: 11 24.154 2.211 0.913 0.931 1.000 0.400 CB 1.262 11 residues pruned to eliminate duplicates Z: 19 16.917 2.020 0.376 0.476 1.000 0.556 CB 1.470 19 residues pruned to eliminate duplicates 6 1.439 1.440 -0.349 0.475 0.800 0.600 CB 0.880 ? Z: 60 33.937 2.095 0.582 0.542 0.949 0.695 CB 1.348 60 residues pruned to eliminate duplicates Z: 12 12.544 1.934 0.257 0.906 1.000 0.909 CB 1.107 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 31 22.987 1.873 0.431 0.709 0.967 0.667 CB 1.339 31 residues pruned to eliminate duplicates Z: 66 42.663 2.032 0.571 0.770 0.938 0.677 CB 1.391 65 residues pruned to eliminate duplicates Z: 18 29.909 2.008 0.867 0.852 0.941 0.706 CA 1.521 19 residues pruned to eliminate duplicates Z: 17 30.961 2.062 0.817 0.928 0.938 0.688 CB 1.544 17 residues pruned to eliminate duplicates Z: 20 24.741 2.040 0.652 0.826 0.895 0.684 CB 1.420 20 residues pruned to eliminate duplicates Z: 18 31.294 2.056 0.813 0.882 0.941 0.706 CB 1.566 17 residues pruned to eliminate duplicates Z: 17 36.963 2.085 0.963 0.911 1.000 0.688 CB 1.599 18 residues pruned to eliminate duplicates Z: 17 31.081 2.057 0.800 0.929 0.938 0.688 CA 1.566 17 residues pruned to eliminate duplicates Z: 26 27.071 1.940 0.641 0.755 0.960 0.520 CB 1.411 26 residues pruned to eliminate duplicates Z: 27 26.191 1.977 0.603 0.755 0.923 0.692 CB 1.399 27 residues pruned to eliminate duplicates Z: 18 32.896 2.079 0.979 0.885 0.882 0.706 CB 1.587 18 residues pruned to eliminate duplicates Z: 22 24.859 1.927 0.784 0.751 0.905 0.619 CB 1.394 22 residues pruned to eliminate duplicates Z: 28 27.498 1.965 0.737 0.740 0.926 0.519 CB 1.350 28 residues pruned to eliminate duplicates Z: 106 46.526 2.054 0.581 0.610 0.924 0.638 CB 1.363 106 residues pruned to eliminate duplicates Z: 62 32.046 1.958 0.586 0.651 0.885 0.525 CB 1.297 38 residues pruned to eliminate duplicates 7 1.833 1.238 0.610 0.400 0.833 0.333 CA 0.501 ? Z: 21 21.217 1.892 0.432 0.872 0.950 0.650 CA 1.344 20 residues pruned to eliminate duplicates Z: 19 16.558 1.926 0.160 0.914 1.000 0.833 CA 1.236 19 residues pruned to eliminate duplicates Z: 36 25.895 1.894 0.591 0.624 0.971 0.543 CB 1.330 40 residues pruned to eliminate duplicates Z: 21 25.131 1.919 0.606 0.879 0.950 0.750 CA 1.392 21 residues pruned to eliminate duplicates Z: 20 22.848 1.981 0.552 0.886 0.947 0.684 CB 1.298 20 residues pruned to eliminate duplicates Z: 24 20.751 1.943 0.627 0.705 0.870 0.522 CB 1.306 24 residues pruned to eliminate duplicates Z: 28 19.962 1.854 0.736 0.680 0.852 0.444 CB 1.187 28 residues pruned to eliminate duplicates Z: 27 20.343 1.925 0.654 0.694 0.885 0.500 CB 1.186 28 residues pruned to eliminate duplicates Z: 20 25.165 1.873 0.739 0.934 1.000 0.526 CB 1.236 20 residues pruned to eliminate duplicates Z: 20 26.201 1.942 0.837 0.934 0.947 0.368 CB 1.240 19 residues pruned to eliminate duplicates Z: 20 26.144 1.935 0.757 0.942 0.947 0.474 CB 1.292 21 residues pruned to eliminate duplicates Z: 21 24.839 1.904 0.725 0.864 0.950 0.700 CB 1.304 20 residues pruned to eliminate duplicates Z: 19 27.933 1.978 0.963 0.920 0.944 0.833 CB 1.264 19 residues pruned to eliminate duplicates Z: 37 23.769 1.863 0.919 0.628 0.889 0.333 CB 1.106 36 residues pruned to eliminate duplicates Z: 14 21.370 1.866 0.982 0.921 1.000 0.462 CB 1.128 14 residues pruned to eliminate duplicates Z: 37 25.018 1.919 0.897 0.593 0.889 0.472 CB 1.178 38 residues pruned to eliminate duplicates Z: 19 28.458 1.969 0.844 0.904 1.000 0.333 CB 1.315 19 residues pruned to eliminate duplicates Z: 13 19.432 1.922 1.089 0.923 0.833 0.333 CB 1.178 13 residues pruned to eliminate duplicates Z: 14 10.658 1.647 0.729 0.762 0.846 0.615 CB 0.972 14 residues pruned to eliminate duplicates Z: 14 10.548 1.660 0.867 0.727 0.846 0.538 CB 0.909 13 residues pruned to eliminate duplicates Z: 13 10.355 1.635 0.535 0.913 0.917 0.667 CB 0.919 13 residues pruned to eliminate duplicates Z: 14 10.652 1.662 0.739 0.761 0.923 0.385 CB 0.878 14 residues pruned to eliminate duplicates Z: 12 8.878 1.688 0.320 0.891 1.000 0.545 CB 0.864 12 residues pruned to eliminate duplicates Z: 12 10.704 1.769 0.903 0.736 0.818 0.364 CB 0.948 12 residues pruned to eliminate duplicates Z: 13 10.779 1.678 0.786 0.814 1.000 0.583 CB 0.791 13 residues pruned to eliminate duplicates Z: 13 11.656 1.705 0.723 0.880 0.917 0.833 CB 0.905 13 residues pruned to eliminate duplicates Z: 14 8.806 1.603 0.529 0.674 0.846 0.692 CB 1.004 14 residues pruned to eliminate duplicates Z: 13 9.055 1.694 0.616 0.834 0.833 0.750 CB 0.860 13 residues pruned to eliminate duplicates Z: 22 20.454 1.880 0.464 0.697 1.000 0.476 CA 1.355 16 residues pruned to eliminate duplicates Z: 18 22.279 1.803 0.612 0.902 1.000 0.706 CA 1.326 18 residues pruned to eliminate duplicates Z: 56 32.141 1.934 0.633 0.537 0.945 0.545 CB 1.400 80 residues pruned to eliminate duplicates Z: 23 23.651 1.834 0.772 0.740 0.955 0.455 CB 1.312 Z: 17 19.928 1.793 0.637 0.857 1.000 0.438 CA 1.251 17 residues pruned to eliminate duplicates Z: 24 20.771 1.773 0.734 0.718 0.913 0.478 CA 1.267 24 residues pruned to eliminate duplicates Z: 18 24.048 1.880 0.642 0.878 1.000 0.412 CB 1.372 18 residues pruned to eliminate duplicates Z: 17 23.266 1.896 0.642 0.926 1.000 0.500 CB 1.310 17 residues pruned to eliminate duplicates Z: 20 22.790 1.873 0.558 0.758 1.000 0.474 CB 1.425 20 residues pruned to eliminate duplicates Z: 30 25.957 1.888 0.831 0.622 0.897 0.483 CB 1.386 21 residues pruned to eliminate duplicates Z: 17 26.685 1.926 0.723 0.944 1.000 0.500 CB 1.392 17 residues pruned to eliminate duplicates Z: 17 25.987 1.885 0.822 0.940 1.000 0.500 CB 1.314 17 residues pruned to eliminate duplicates Z: 33 25.481 1.866 0.702 0.586 1.000 0.500 CB 1.306 32 residues pruned to eliminate duplicates Z: 17 22.692 1.798 0.613 0.911 1.000 0.562 CB 1.387 17 residues pruned to eliminate duplicates Z: 29 33.346 2.157 0.647 0.725 0.929 0.857 CA 1.560 29 residues pruned to eliminate duplicates Z: 29 29.659 2.122 0.683 0.693 0.929 0.857 CA 1.417 29 residues pruned to eliminate duplicates Z: 28 37.993 2.228 0.695 0.753 0.963 0.667 CB 1.604 28 residues pruned to eliminate duplicates Z: 28 41.084 2.217 0.791 0.753 1.000 0.667 CB 1.589 29 residues pruned to eliminate duplicates Z: 22 25.723 2.162 0.489 0.770 0.952 0.714 CB 1.441 22 residues pruned to eliminate duplicates Z: 29 35.782 2.120 0.751 0.718 0.964 0.750 CA 1.551 29 residues pruned to eliminate duplicates Z: 29 33.229 2.138 0.590 0.727 1.000 0.857 CA 1.506 29 residues pruned to eliminate duplicates Z: 28 34.802 2.186 0.598 0.729 1.000 0.852 CB 1.561 28 residues pruned to eliminate duplicates Z: 27 32.001 2.199 0.586 0.719 0.923 0.769 CA 1.600 27 residues pruned to eliminate duplicates Z: 28 39.656 2.227 0.746 0.739 1.000 0.815 CB 1.584 28 residues pruned to eliminate duplicates Z: 21 29.382 2.246 0.805 0.632 0.950 0.800 CA 1.507 21 residues pruned to eliminate duplicates Z: 29 34.983 2.143 0.749 0.717 0.964 0.786 CA 1.503 29 residues pruned to eliminate duplicates Z: 28 38.361 2.200 0.702 0.751 1.000 0.852 CB 1.576 28 residues pruned to eliminate duplicates Z: 30 34.863 2.085 0.794 0.731 0.931 0.690 CA 1.510 30 residues pruned to eliminate duplicates Z: 28 34.446 2.172 0.795 0.673 0.926 0.630 CA 1.565 28 residues pruned to eliminate duplicates Z: 27 35.616 2.222 0.696 0.741 0.962 0.731 CB 1.553 27 residues pruned to eliminate duplicates Z: 29 39.602 2.155 0.894 0.735 0.964 0.679 CB 1.540 29 residues pruned to eliminate duplicates Z: 27 35.691 2.207 0.948 0.671 0.885 0.577 CB 1.572 27 residues pruned to eliminate duplicates Z: 28 40.508 2.208 0.876 0.745 1.000 0.741 CB 1.511 28 residues pruned to eliminate duplicates Z: 20 42.248 2.255 1.193 0.894 0.895 0.526 CB 1.571 20 residues pruned to eliminate duplicates Z: 28 39.195 2.176 0.854 0.740 0.963 0.630 CB 1.567 28 residues pruned to eliminate duplicates Z: 28 41.588 2.200 0.915 0.767 1.000 0.741 CB 1.499 28 residues pruned to eliminate duplicates Z: 28 40.086 2.217 0.887 0.727 0.963 0.593 CB 1.561 28 residues pruned to eliminate duplicates Z: 30 41.121 2.081 1.004 0.717 1.000 0.586 CB 1.505 30 residues pruned to eliminate duplicates Z: 65 34.999 1.999 0.454 0.663 0.891 0.641 CB 1.454 65 residues pruned to eliminate duplicates Z: 18 27.241 2.043 0.818 0.882 0.882 0.706 CA 1.459 18 residues pruned to eliminate duplicates Z: 18 30.141 2.055 0.881 0.884 0.941 0.529 CA 1.451 18 residues pruned to eliminate duplicates Z: 29 28.492 2.037 0.603 0.728 0.893 0.643 CB 1.503 28 residues pruned to eliminate duplicates Z: 19 24.214 1.920 0.840 0.839 0.833 0.667 CA 1.448 19 residues pruned to eliminate duplicates Z: 22 24.511 1.842 0.873 0.765 0.952 0.429 CA 1.287 18 residues pruned to eliminate duplicates Z: 18 25.654 1.948 0.865 0.862 0.941 0.588 CA 1.336 18 residues pruned to eliminate duplicates Z: 23 22.618 1.798 0.867 0.714 0.864 0.591 CA 1.370 23 residues pruned to eliminate duplicates Z: 32 35.776 2.097 0.610 0.758 0.968 0.742 CB 1.563 32 residues pruned to eliminate duplicates Z: 24 29.409 2.016 0.748 0.755 0.913 0.565 CA 1.518 24 residues pruned to eliminate duplicates Z: 34 32.995 2.035 0.552 0.742 0.970 0.545 CB 1.510 34 residues pruned to eliminate duplicates Z: 34 31.340 2.027 0.588 0.756 0.909 0.606 CA 1.484 34 residues pruned to eliminate duplicates Z: 21 21.240 1.911 0.857 0.737 0.850 0.500 CA 1.272 25 residues pruned to eliminate duplicates Z: 19 24.692 1.905 0.865 0.827 0.944 0.167 CB 1.307 19 residues pruned to eliminate duplicates Z: 33 37.024 2.086 0.603 0.766 0.969 0.531 CA 1.596 33 residues pruned to eliminate duplicates Z: 20 32.940 2.059 0.828 0.818 0.947 0.632 CB 1.607 20 residues pruned to eliminate duplicates Z: 34 35.053 2.041 0.597 0.759 0.970 0.545 CB 1.534 33 residues pruned to eliminate duplicates Z: 15 15.745 1.932 0.220 0.763 1.000 0.571 CB 1.415 15 residues pruned to eliminate duplicates Z: 34 34.629 2.045 0.683 0.735 0.939 0.697 CA 1.510 34 residues pruned to eliminate duplicates Z: 62 40.427 2.063 0.457 0.790 0.951 0.590 CB 1.404 63 residues pruned to eliminate duplicates Z: 12 16.192 1.961 0.407 0.873 0.909 0.545 CB 1.418 12 residues pruned to eliminate duplicates Z: 33 32.992 2.073 0.559 0.753 0.938 0.531 CB 1.536 33 residues pruned to eliminate duplicates Z: 35 35.588 2.023 0.690 0.741 0.971 0.618 CB 1.482 35 residues pruned to eliminate duplicates Z: 17 14.005 1.961 0.473 0.561 0.938 0.438 CB 1.218 17 residues pruned to eliminate duplicates Z: 29 23.068 1.948 0.616 0.688 0.857 0.321 CB 1.361 29 residues pruned to eliminate duplicates Z: 99 48.570 2.077 0.678 0.606 0.939 0.622 CB 1.355 99 residues pruned to eliminate duplicates Z: 35 35.024 2.022 0.740 0.717 0.971 0.471 CB 1.445 34 residues pruned to eliminate duplicates Z: 19 25.778 2.056 0.689 0.870 1.000 0.611 CB 1.278 19 residues pruned to eliminate duplicates Z: 68 40.975 1.994 0.664 0.716 0.940 0.582 CB 1.320 60 residues pruned to eliminate duplicates Z: 16 18.378 2.017 0.697 0.845 0.933 0.533 CB 1.105 16 residues pruned to eliminate duplicates Z: 44 31.260 2.057 0.493 0.752 0.930 0.581 CB 1.334 44 residues pruned to eliminate duplicates Z: 61 45.501 2.039 0.666 0.761 0.967 0.550 CB 1.419 61 residues pruned to eliminate duplicates Z: 122 58.683 2.085 0.657 0.678 0.926 0.545 CB 1.417 122 residues pruned to eliminate duplicates Z: 61 41.491 2.078 0.643 0.760 0.883 0.650 CB 1.410 61 residues pruned to eliminate duplicates Z: 122 60.650 2.094 0.604 0.676 0.967 0.620 CB 1.443 122 residues pruned to eliminate duplicates Z: 64 44.794 2.070 0.656 0.740 0.921 0.556 CB 1.442 73 residues pruned to eliminate duplicates Z: 6 2.705 1.828 0.337 0.456 0.600 0.400 CB 0.863 6 residues pruned to eliminate duplicates Z: 124 61.816 2.097 0.628 0.691 0.943 0.659 CB 1.454 132 residues pruned to eliminate duplicates Z: 15 21.875 2.058 0.667 0.714 0.929 0.643 CA 1.513 15 residues pruned to eliminate duplicates Z: 60 46.330 2.091 0.623 0.788 0.915 0.576 CB 1.508 60 residues pruned to eliminate duplicates Z: 13 19.040 1.997 0.391 0.858 1.000 0.750 CA 1.457 13 residues pruned to eliminate duplicates Z: 63 46.069 2.046 0.630 0.770 0.968 0.484 CB 1.428 61 residues pruned to eliminate duplicates Z: 14 17.466 1.916 0.415 0.861 0.923 0.615 CA 1.422 14 residues pruned to eliminate duplicates Z: 65 46.012 2.094 0.559 0.796 0.953 0.562 CB 1.426 65 residues pruned to eliminate duplicates Z: 72 43.856 2.030 0.589 0.716 0.944 0.493 CB 1.406 74 residues pruned to eliminate duplicates Z: 13 17.450 1.881 0.402 0.897 1.000 0.917 CA 1.368 13 residues pruned to eliminate duplicates Z: 60 45.683 2.088 0.620 0.774 0.932 0.525 CB 1.481 60 residues pruned to eliminate duplicates Z: 13 14.881 2.003 0.296 0.796 0.917 0.750 CA 1.393 13 residues pruned to eliminate duplicates Z: 111 56.193 2.085 0.576 0.699 0.945 0.682 CB 1.439 110 residues pruned to eliminate duplicates Z: 16 16.283 1.915 0.419 0.772 0.933 0.733 CB 1.303 16 residues pruned to eliminate duplicates Z: 82 43.657 2.079 0.628 0.573 0.951 0.580 CB 1.405 82 residues pruned to eliminate duplicates Z: 21 22.406 2.088 0.572 0.707 0.950 0.800 CB 1.330 21 residues pruned to eliminate duplicates Z: 125 59.407 2.081 0.597 0.673 0.944 0.605 CB 1.450 125 residues pruned to eliminate duplicates Z: 123 60.566 2.093 0.612 0.668 0.951 0.672 CB 1.463 123 residues pruned to eliminate duplicates Z: 122 61.956 2.110 0.623 0.670 0.950 0.636 CB 1.479 122 residues pruned to eliminate duplicates Z: 106 52.046 2.096 0.585 0.639 0.943 0.657 CB 1.424 106 residues pruned to eliminate duplicates Z: 107 52.559 2.079 0.627 0.650 0.925 0.632 CB 1.420 107 residues pruned to eliminate duplicates Z: 76 40.712 2.081 0.507 0.558 0.973 0.707 CB 1.456 76 residues pruned to eliminate duplicates Z: 122 57.373 2.084 0.598 0.654 0.934 0.645 CB 1.453 122 residues pruned to eliminate duplicates Z: 79 49.356 2.092 0.582 0.742 0.949 0.615 CB 1.433 79 residues pruned to eliminate duplicates Z: 19 16.612 1.959 0.818 0.560 0.889 0.611 CB 1.167 19 residues pruned to eliminate duplicates Z: 122 55.747 2.076 0.581 0.675 0.942 0.661 CB 1.395 122 residues pruned to eliminate duplicates Z: 77 51.972 2.108 0.662 0.759 0.921 0.592 CB 1.468 78 residues pruned to eliminate duplicates Z: 13 30.194 2.130 0.756 0.933 1.000 0.750 CA 1.626 13 residues pruned to eliminate duplicates Z: 61 40.254 2.028 0.692 0.569 0.950 0.700 CB 1.492 61 residues pruned to eliminate duplicates Z: 78 53.094 2.105 0.711 0.754 0.935 0.662 CB 1.433 78 residues pruned to eliminate duplicates Z: 57 40.674 2.092 0.646 0.575 0.964 0.750 CB 1.522 57 residues pruned to eliminate duplicates Z: 57 41.299 2.084 0.657 0.580 0.982 0.679 CB 1.507 57 residues pruned to eliminate duplicates Z: 44 35.437 2.073 0.674 0.595 0.977 0.744 CB 1.456 44 residues pruned to eliminate duplicates Z: 125 63.592 2.090 0.649 0.685 0.968 0.653 CB 1.445 125 residues pruned to eliminate duplicates Z: 129 62.639 2.096 0.659 0.667 0.945 0.641 CB 1.443 129 residues pruned to eliminate duplicates Z: 61 40.001 2.088 0.584 0.574 0.967 0.567 CB 1.503 61 residues pruned to eliminate duplicates Z: 82 38.039 2.064 0.614 0.528 0.889 0.654 CB 1.388 82 residues pruned to eliminate duplicates Z: 66 35.372 2.060 0.598 0.534 0.923 0.600 CB 1.396 66 residues pruned to eliminate duplicates Z: 120 57.502 2.079 0.620 0.662 0.933 0.664 CB 1.444 120 residues pruned to eliminate duplicates Z: 71 39.446 2.025 0.712 0.593 0.914 0.600 CB 1.361 71 residues pruned to eliminate duplicates Z: 45 29.982 2.036 0.449 0.519 0.977 0.614 CA 1.538 45 residues pruned to eliminate duplicates Z: 46 33.388 2.014 0.623 0.533 0.978 0.600 CB 1.508 46 residues pruned to eliminate duplicates Z: 45 30.808 2.048 0.434 0.528 0.977 0.636 CB 1.574 45 residues pruned to eliminate duplicates Z: 106 51.190 2.086 0.540 0.617 0.962 0.686 CB 1.446 106 residues pruned to eliminate duplicates Z: 41 31.645 2.055 0.657 0.510 0.950 0.650 CB 1.531 41 residues pruned to eliminate duplicates Z: 125 58.293 2.081 0.635 0.658 0.919 0.637 CB 1.445 125 residues pruned to eliminate duplicates Z: 6 6.892 1.674 0.603 0.369 1.000 0.800 CA 1.322 6 residues pruned to eliminate duplicates Z: 122 65.210 2.096 0.663 0.680 0.975 0.645 CB 1.478 122 residues pruned to eliminate duplicates Z: 14 19.114 2.046 0.474 0.748 1.000 0.692 CB 1.409 14 residues pruned to eliminate duplicates Z: 36 31.355 2.105 0.605 0.532 0.971 0.714 CB 1.565 36 residues pruned to eliminate duplicates Z: 38 24.909 2.058 0.477 0.496 0.946 0.568 CB 1.430 38 residues pruned to eliminate duplicates Z: 44 33.928 2.049 0.651 0.583 0.953 0.674 CB 1.482 44 residues pruned to eliminate duplicates Z: 122 60.526 2.099 0.668 0.671 0.934 0.645 CB 1.437 122 residues pruned to eliminate duplicates Z: 47 29.025 2.078 0.477 0.481 0.957 0.652 CB 1.487 47 residues pruned to eliminate duplicates Z: 59 33.027 2.043 0.548 0.657 0.897 0.569 CB 1.322 59 residues pruned to eliminate duplicates Z: 77 45.704 2.086 0.635 0.603 0.961 0.684 CB 1.450 77 residues pruned to eliminate duplicates Z: 138 58.658 2.070 0.582 0.659 0.949 0.547 CB 1.392 138 residues pruned to eliminate duplicates Z: 80 40.210 2.044 0.522 0.558 0.962 0.620 CB 1.429 80 residues pruned to eliminate duplicates Z: 44 35.288 2.071 0.733 0.593 0.953 0.721 CB 1.439 44 residues pruned to eliminate duplicates Z: 50 27.272 2.059 0.559 0.475 0.898 0.531 CB 1.386 50 residues pruned to eliminate duplicates Z: 129 62.974 2.089 0.638 0.684 0.945 0.547 CB 1.454 129 residues pruned to eliminate duplicates Z: 100 52.606 2.063 0.602 0.683 0.929 0.566 CB 1.455 100 residues pruned to eliminate duplicates Z: 37 33.200 2.085 0.665 0.572 0.972 0.639 CB 1.528 37 residues pruned to eliminate duplicates Z: 43 31.863 2.038 0.601 0.579 0.976 0.524 CB 1.430 43 residues pruned to eliminate duplicates Z: 38 30.204 2.059 0.602 0.497 0.973 0.595 CA 1.552 38 residues pruned to eliminate duplicates Z: 65 38.854 2.080 0.632 0.550 0.953 0.547 CB 1.430 65 residues pruned to eliminate duplicates Z: 122 60.756 2.081 0.673 0.652 0.934 0.678 CB 1.475 122 residues pruned to eliminate duplicates Z: 135 59.039 2.081 0.638 0.665 0.933 0.627 CB 1.376 135 residues pruned to eliminate duplicates Z: 58 38.644 2.045 0.781 0.564 0.895 0.596 CB 1.476 58 residues pruned to eliminate duplicates Z: 121 59.498 2.096 0.641 0.664 0.933 0.667 CB 1.454 121 residues pruned to eliminate duplicates Z: 44 31.896 2.087 0.525 0.530 1.000 0.605 CB 1.484 44 residues pruned to eliminate duplicates Z: 61 38.579 2.059 0.695 0.541 0.933 0.633 CB 1.469 61 residues pruned to eliminate duplicates Z: 49 27.821 2.073 0.635 0.548 0.833 0.500 CB 1.357 49 residues pruned to eliminate duplicates Z: 42 32.648 2.032 0.705 0.509 0.951 0.659 CB 1.533 42 residues pruned to eliminate duplicates Z: 111 51.383 2.092 0.662 0.582 0.927 0.582 CB 1.404 111 residues pruned to eliminate duplicates Z: 66 43.256 2.035 0.781 0.560 0.969 0.585 CB 1.440 66 residues pruned to eliminate duplicates Z: 7 9.277 1.988 0.663 0.472 1.000 0.833 CB 1.179 7 residues pruned to eliminate duplicates Z: 16 12.796 2.123 0.479 0.368 0.867 0.467 CB 1.398 16 residues pruned to eliminate duplicates Z: 15 12.841 2.114 0.497 0.383 0.857 0.571 CB 1.432 15 residues pruned to eliminate duplicates Z: 33 28.939 2.017 0.809 0.602 0.938 0.656 CA 1.358 33 residues pruned to eliminate duplicates Z: 16 11.988 2.050 0.323 0.431 0.867 0.467 CA 1.414 16 residues pruned to eliminate duplicates Z: 18 11.891 2.008 0.385 0.370 0.941 0.529 CB 1.267 18 residues pruned to eliminate duplicates Z: 87 45.525 2.061 0.668 0.558 0.930 0.663 CB 1.450 87 residues pruned to eliminate duplicates Z: 32 23.363 2.021 0.659 0.589 0.903 0.710 CA 1.273 32 residues pruned to eliminate duplicates Z: 32 28.236 2.063 0.818 0.614 0.935 0.548 CA 1.297 32 residues pruned to eliminate duplicates Z: 39 27.115 2.028 0.653 0.558 0.947 0.737 CA 1.309 39 residues pruned to eliminate duplicates Z: 33 23.601 1.988 0.661 0.598 0.938 0.688 CA 1.228 33 residues pruned to eliminate duplicates Z: 55 30.651 2.015 0.596 0.566 0.944 0.648 CB 1.288 41 residues pruned to eliminate duplicates Z: 8 6.966 1.813 0.386 0.398 1.000 0.429 CA 1.167 8 residues pruned to eliminate duplicates Z: 18 29.212 2.062 0.948 0.849 1.000 0.706 CA 1.307 18 residues pruned to eliminate duplicates Z: 32 24.226 2.060 0.668 0.613 0.871 0.677 CA 1.306 32 residues pruned to eliminate duplicates Z: 32 26.997 2.060 0.690 0.627 0.935 0.774 CA 1.321 32 residues pruned to eliminate duplicates Z: 31 28.557 2.117 0.670 0.617 1.000 0.500 CA 1.320 31 residues pruned to eliminate duplicates Z: 31 27.340 2.093 0.703 0.631 0.967 0.633 CA 1.281 31 residues pruned to eliminate duplicates Z: 33 26.454 2.006 0.857 0.578 0.969 0.594 CB 1.202 33 residues pruned to eliminate duplicates Z: 47 26.073 2.016 0.534 0.530 0.891 0.717 CA 1.354 47 residues pruned to eliminate duplicates Z: 32 29.360 2.092 0.740 0.624 0.935 0.581 CA 1.378 32 residues pruned to eliminate duplicates Z: 30 23.651 2.027 0.725 0.600 0.897 0.517 CB 1.274 30 residues pruned to eliminate duplicates Z: 32 25.407 2.044 0.766 0.570 0.903 0.419 CB 1.308 32 residues pruned to eliminate duplicates Z: 31 31.102 2.100 0.810 0.658 0.967 0.667 CB 1.334 31 residues pruned to eliminate duplicates Z: 33 24.326 1.991 0.713 0.574 0.938 0.469 CA 1.252 33 residues pruned to eliminate duplicates Z: 34 27.054 2.025 0.762 0.588 0.939 0.606 CB 1.291 34 residues pruned to eliminate duplicates Z: 32 27.262 2.061 0.709 0.600 0.968 0.548 CA 1.305 32 residues pruned to eliminate duplicates Z: 24 22.448 1.996 0.325 0.821 1.000 0.783 CB 1.340 24 residues pruned to eliminate duplicates Z: 14 5.907 1.706 0.034 0.468 0.923 0.538 CB 1.039 14 residues pruned to eliminate duplicates Z: 67 41.717 2.032 0.602 0.750 0.939 0.667 CB 1.344 67 residues pruned to eliminate duplicates Z: 60 39.674 2.012 0.569 0.788 0.932 0.593 CB 1.362 60 residues pruned to eliminate duplicates Z: 28 22.420 1.887 0.455 0.749 0.963 0.519 CB 1.308 28 residues pruned to eliminate duplicates Z: 47 34.571 2.045 0.588 0.726 0.957 0.630 CB 1.339 47 residues pruned to eliminate duplicates Z: 48 29.805 1.940 0.632 0.708 0.894 0.447 CB 1.272 48 residues pruned to eliminate duplicates Z: 32 19.907 1.887 0.464 0.730 0.903 0.516 CB 1.165 32 residues pruned to eliminate duplicates Z: 56 39.327 2.034 0.626 0.755 0.909 0.636 CB 1.404 56 residues pruned to eliminate duplicates Z: 81 44.268 1.998 0.724 0.754 0.887 0.675 CB 1.291 97 residues pruned to eliminate duplicates Z: 95 51.443 2.120 0.735 0.629 0.947 0.702 CB 1.349 95 residues pruned to eliminate duplicates Z: 33 29.340 2.014 0.752 0.751 0.906 0.438 CB 1.296 33 residues pruned to eliminate duplicates Z: 45 38.398 1.952 0.732 0.784 1.000 0.523 CB 1.333 45 residues pruned to eliminate duplicates Z: 53 42.059 2.108 0.823 0.689 0.923 0.673 CB 1.383 53 residues pruned to eliminate duplicates Z: 69 35.861 1.965 0.649 0.657 0.941 0.603 CB 1.233 69 residues pruned to eliminate duplicates Z: 68 44.222 1.999 0.753 0.740 0.910 0.522 CB 1.365 68 residues pruned to eliminate duplicates Z: 44 39.342 1.983 0.729 0.769 0.953 0.628 CB 1.445 44 residues pruned to eliminate duplicates Z: 70 45.549 1.977 0.787 0.688 0.942 0.580 CB 1.387 70 residues pruned to eliminate duplicates Z: 40 36.734 2.070 0.828 0.727 0.923 0.590 CB 1.371 40 residues pruned to eliminate duplicates Z: 38 28.803 1.966 0.677 0.713 0.919 0.541 CB 1.288 38 residues pruned to eliminate duplicates Z: 54 41.045 2.098 0.838 0.663 0.887 0.679 CB 1.418 54 residues pruned to eliminate duplicates Z: 68 43.028 2.029 0.672 0.722 0.955 0.582 CB 1.327 68 residues pruned to eliminate duplicates Z: 30 26.643 2.032 0.671 0.652 0.897 0.483 CB 1.411 30 residues pruned to eliminate duplicates Z: 53 32.613 2.006 0.660 0.629 0.885 0.692 CB 1.359 41 residues pruned to eliminate duplicates Z: 13 13.823 2.095 0.221 0.802 0.917 0.833 CB 1.307 13 residues pruned to eliminate duplicates Z: 15 20.842 2.074 0.600 0.807 0.929 0.643 CB 1.383 15 residues pruned to eliminate duplicates Z: 39 29.218 2.034 0.639 0.687 0.895 0.632 CB 1.339 40 residues pruned to eliminate duplicates Z: 12 22.231 2.009 0.753 0.884 0.909 0.727 CA 1.513 12 residues pruned to eliminate duplicates Z: 39 36.926 2.090 0.772 0.746 0.921 0.579 CB 1.409 38 residues pruned to eliminate duplicates Z: 13 21.492 1.988 0.824 0.872 1.000 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 24 21.328 2.070 0.717 0.633 0.870 0.609 CB 1.269 24 residues pruned to eliminate duplicates Z: 22 23.369 2.154 0.766 0.682 0.857 0.619 CB 1.324 22 residues pruned to eliminate duplicates Z: 77 44.462 2.161 0.675 0.606 0.947 0.776 CB 1.344 77 residues pruned to eliminate duplicates Z: 78 40.241 2.144 0.584 0.589 0.935 0.714 CB 1.326 78 residues pruned to eliminate duplicates Z: 23 24.966 2.082 0.925 0.666 0.909 0.727 CB 1.253 23 residues pruned to eliminate duplicates Z: 66 48.372 2.033 0.716 0.757 0.969 0.692 CB 1.411 39 residues pruned to eliminate duplicates Z: 17 17.049 1.965 0.742 0.636 0.938 0.438 CB 1.169 17 residues pruned to eliminate duplicates Z: 91 47.638 2.127 0.737 0.573 0.922 0.678 CB 1.374 91 residues pruned to eliminate duplicates Z: 76 48.933 2.162 0.704 0.604 0.973 0.707 CB 1.428 76 residues pruned to eliminate duplicates Z: 21 28.989 2.083 0.740 0.749 0.950 0.750 CB 1.507 21 residues pruned to eliminate duplicates Z: 21 23.707 2.125 0.777 0.705 0.900 0.650 CB 1.295 21 residues pruned to eliminate duplicates Z: 41 34.924 2.059 0.812 0.665 0.900 0.550 CB 1.411 41 residues pruned to eliminate duplicates Z: 95 50.538 2.127 0.627 0.629 0.957 0.670 CB 1.394 95 residues pruned to eliminate duplicates Z: 33 29.972 2.110 0.692 0.678 0.906 0.656 CB 1.390 33 residues pruned to eliminate duplicates Z: 54 38.816 2.094 0.710 0.670 0.925 0.585 CB 1.377 54 residues pruned to eliminate duplicates Z: 78 41.827 2.129 0.614 0.586 0.948 0.701 CB 1.348 78 residues pruned to eliminate duplicates Z: 56 43.074 2.190 0.675 0.605 0.982 0.727 CB 1.460 56 residues pruned to eliminate duplicates Z: 76 38.684 2.099 0.652 0.551 0.893 0.680 CB 1.372 76 residues pruned to eliminate duplicates Z: 27 20.221 2.045 0.472 0.613 0.846 0.731 CB 1.399 27 residues pruned to eliminate duplicates Z: 122 54.223 2.093 0.579 0.656 0.942 0.579 CB 1.370 122 residues pruned to eliminate duplicates Z: 79 47.746 2.148 0.724 0.597 0.949 0.718 CB 1.403 79 residues pruned to eliminate duplicates Z: 16 18.621 2.146 0.634 0.682 0.867 0.800 CA 1.339 16 residues pruned to eliminate duplicates Z: 45 32.931 2.086 0.634 0.565 0.955 0.568 CB 1.433 45 residues pruned to eliminate duplicates Z: 60 35.903 2.107 0.646 0.575 0.932 0.695 CB 1.344 60 residues pruned to eliminate duplicates Z: 19 21.037 1.984 0.879 0.632 0.889 0.667 CB 1.322 19 residues pruned to eliminate duplicates Z: 57 36.590 2.164 0.573 0.582 0.946 0.804 CB 1.404 57 residues pruned to eliminate duplicates Z: 90 45.344 1.998 0.610 0.711 0.910 0.652 CB 1.355 90 residues pruned to eliminate duplicates Z: 52 32.581 2.098 0.494 0.561 0.922 0.569 CB 1.487 52 residues pruned to eliminate duplicates Z: 69 43.605 2.070 0.696 0.694 0.941 0.529 CB 1.340 69 residues pruned to eliminate duplicates Z: 71 37.036 2.123 0.663 0.544 0.886 0.571 CB 1.356 71 residues pruned to eliminate duplicates Z: 76 52.208 2.182 0.753 0.613 0.973 0.733 CB 1.455 76 residues pruned to eliminate duplicates Z: 58 35.700 2.118 0.590 0.557 0.965 0.649 CB 1.377 58 residues pruned to eliminate duplicates Z: 56 42.966 2.169 0.808 0.608 0.982 0.691 CB 1.358 56 residues pruned to eliminate duplicates Z: 72 40.173 2.127 0.601 0.567 0.944 0.676 CB 1.390 72 residues pruned to eliminate duplicates Z: 78 43.558 2.151 0.661 0.607 0.935 0.636 CB 1.342 78 residues pruned to eliminate duplicates Z: 58 40.364 2.152 0.730 0.590 0.982 0.649 CB 1.341 58 residues pruned to eliminate duplicates Z: 38 27.771 2.185 0.494 0.521 0.973 0.703 CB 1.408 38 residues pruned to eliminate duplicates Z: 91 43.294 2.112 0.728 0.591 0.900 0.667 CB 1.274 91 residues pruned to eliminate duplicates Z: 51 31.988 2.145 0.642 0.546 0.960 0.700 CB 1.280 51 residues pruned to eliminate duplicates Z: 75 47.853 2.174 0.722 0.595 0.946 0.703 CB 1.435 75 residues pruned to eliminate duplicates Z: 39 29.545 2.176 0.531 0.513 0.974 0.632 CB 1.458 39 residues pruned to eliminate duplicates Z: 60 34.181 2.116 0.578 0.544 0.949 0.695 CB 1.344 60 residues pruned to eliminate duplicates Z: 63 47.203 2.167 0.781 0.653 0.935 0.774 CB 1.441 63 residues pruned to eliminate duplicates Z: 56 42.432 2.162 0.777 0.597 0.945 0.745 CB 1.435 56 residues pruned to eliminate duplicates Z: 39 31.146 2.177 0.651 0.525 0.974 0.711 CB 1.409 39 residues pruned to eliminate duplicates Z: 38 30.524 2.169 0.652 0.541 0.973 0.676 CB 1.382 38 residues pruned to eliminate duplicates Z: 78 49.697 2.159 0.815 0.594 0.948 0.675 CB 1.394 78 residues pruned to eliminate duplicates Z: 37 33.658 2.190 0.743 0.559 1.000 0.639 CB 1.387 37 residues pruned to eliminate duplicates Z: 94 47.627 2.129 0.797 0.571 0.914 0.613 CB 1.318 94 residues pruned to eliminate duplicates Z: 37 34.309 2.185 0.824 0.513 1.000 0.556 CB 1.416 37 residues pruned to eliminate duplicates Z: 103 52.794 2.109 0.683 0.645 0.931 0.716 CB 1.382 103 residues pruned to eliminate duplicates Z: 36 33.264 2.225 0.770 0.517 1.000 0.571 CB 1.404 36 residues pruned to eliminate duplicates Z: 62 39.381 2.123 0.719 0.543 0.934 0.525 CB 1.417 62 residues pruned to eliminate duplicates Z: 39 31.806 2.133 0.805 0.527 0.947 0.553 CB 1.378 39 residues pruned to eliminate duplicates Z: 40 32.269 2.105 0.873 0.532 0.974 0.615 CB 1.303 40 residues pruned to eliminate duplicates Z: 53 37.130 2.159 0.901 0.565 0.942 0.577 CB 1.250 53 residues pruned to eliminate duplicates Z: 53 37.606 2.188 0.855 0.568 0.923 0.538 CB 1.303 53 residues pruned to eliminate duplicates Z: 51 33.919 2.152 0.800 0.481 0.920 0.600 CB 1.372 51 residues pruned to eliminate duplicates Z: 57 40.106 2.140 0.772 0.582 0.929 0.661 CB 1.406 57 residues pruned to eliminate duplicates Z: 79 45.736 2.140 0.792 0.600 0.897 0.590 CB 1.367 79 residues pruned to eliminate duplicates Z: 76 47.258 2.178 0.713 0.602 0.960 0.680 CB 1.383 76 residues pruned to eliminate duplicates Z: 36 31.807 2.205 0.902 0.522 0.914 0.486 CB 1.371 36 residues pruned to eliminate duplicates Z: 30 26.450 2.130 0.811 0.546 0.897 0.414 CB 1.358 30 residues pruned to eliminate duplicates Z: 28 31.123 2.120 0.921 0.557 1.000 0.667 CB 1.391 28 residues pruned to eliminate duplicates Z: 56 40.574 2.155 0.847 0.572 0.982 0.545 CB 1.306 56 residues pruned to eliminate duplicates Z: 38 33.475 2.150 0.848 0.533 0.973 0.622 CB 1.378 38 residues pruned to eliminate duplicates Z: 77 48.098 2.152 0.731 0.605 0.947 0.684 CB 1.415 77 residues pruned to eliminate duplicates Z: 77 47.583 2.168 0.772 0.611 0.934 0.697 CB 1.370 77 residues pruned to eliminate duplicates Z: 75 45.376 2.134 0.767 0.593 0.932 0.622 CB 1.373 75 residues pruned to eliminate duplicates Z: 107 51.276 2.130 0.754 0.608 0.915 0.642 CB 1.315 107 residues pruned to eliminate duplicates Z: 16 12.462 1.985 0.426 0.606 1.000 0.400 CB 1.028 16 residues pruned to eliminate duplicates Z: 69 40.679 2.154 0.778 0.579 0.941 0.618 CB 1.268 69 residues pruned to eliminate duplicates Z: 19 17.394 2.075 0.634 0.633 0.944 0.500 CB 1.130 19 residues pruned to eliminate duplicates Z: 12 7.165 2.083 0.447 0.486 1.000 0.455 CB 0.727 12 residues pruned to eliminate duplicates Z: 92 51.666 2.178 0.793 0.586 0.912 0.659 CB 1.400 92 residues pruned to eliminate duplicates Z: 54 34.170 2.121 0.720 0.556 0.943 0.434 CB 1.292 54 residues pruned to eliminate duplicates Z: 17 18.176 2.146 0.646 0.559 0.938 0.500 CB 1.296 17 residues pruned to eliminate duplicates Z: 20 16.650 1.990 0.777 0.527 0.895 0.579 CB 1.176 20 residues pruned to eliminate duplicates Z: 53 38.955 2.194 0.810 0.542 0.942 0.519 CB 1.385 53 residues pruned to eliminate duplicates Z: 6 3.576 1.859 0.210 0.212 0.800 0.000 CA 1.248 6 residues pruned to eliminate duplicates Z: 17 23.497 2.195 0.893 0.615 0.938 0.500 CB 1.353 17 residues pruned to eliminate duplicates Z: 8 8.229 1.672 0.995 0.445 1.000 0.429 CB 0.986 7 residues pruned to eliminate duplicates Z: 6 3.088 1.646 0.694 0.353 0.600 0.200 N 0.968 395 residues left after pruning, divided into chains as follows: A: 33 B: 28 C: 153 D: 10 E: 140 F: 31 CC for partial structure against native data = 40.88 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.393, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.445, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2324 peaks > 0.5 sigma used to seed fragment search Space for about 494 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 28.156 2.218 0.564 0.868 0.895 0.789 CA 1.521 B: 20 36.479 2.285 0.809 0.898 0.947 0.789 CA 1.529 20 residues pruned to eliminate duplicates C: 19 34.553 2.322 0.822 0.907 0.944 0.778 CA 1.449 19 residues pruned to eliminate duplicates D: 81 40.660 2.129 0.696 0.532 0.900 0.650 CB 1.356 E: 19 33.652 2.351 0.612 0.893 0.944 0.722 CB 1.592 19 residues pruned to eliminate duplicates F: 21 21.202 1.797 0.549 0.884 0.950 0.700 CB 1.296 G: 87 51.297 2.104 0.790 0.594 0.942 0.616 CB 1.425 81 residues pruned to eliminate duplicates H: 6 13.321 2.222 0.270 0.833 1.000 0.400 CA 1.584 I: 18 15.351 1.745 0.225 0.903 1.000 0.824 CA 1.242 J: 13 25.481 2.056 0.724 0.834 1.000 0.500 CB 1.555 13 residues pruned to eliminate duplicates K: 13 14.680 1.979 0.539 0.480 0.917 0.667 CA 1.550 L: 17 16.846 1.814 0.346 0.883 1.000 0.750 CA 1.248 17 residues pruned to eliminate duplicates M: 13 20.984 2.148 0.545 0.847 0.917 0.833 CA 1.479 13 residues pruned to eliminate duplicates N: 14 17.540 1.818 0.728 0.771 0.923 0.615 CA 1.320 14 residues pruned to eliminate duplicates O: 38 30.988 2.132 0.593 0.540 1.000 0.730 CB 1.442 37 residues pruned to eliminate duplicates P: 8 10.422 2.014 1.115 0.677 0.857 0.714 CB 0.917 Q: 12 16.828 2.100 0.102 0.844 1.000 0.727 CB 1.631 R: 16 12.909 2.057 0.342 0.395 0.933 0.533 CB 1.445 S: 14 23.447 1.981 0.645 0.902 1.000 0.923 CA 1.423 T: 18 25.299 1.950 0.524 0.883 1.000 0.588 CB 1.493 3 residues pruned to eliminate duplicates U: 47 32.132 2.000 0.571 0.539 0.978 0.522 CB 1.483 13 residues pruned to eliminate duplicates V: 20 23.883 1.879 0.649 0.917 0.947 0.789 CB 1.317 20 residues pruned to eliminate duplicates W: 12 17.402 2.121 0.154 0.848 1.000 0.818 CA 1.591 12 residues pruned to eliminate duplicates X: 16 19.761 1.997 0.816 0.879 0.933 0.800 CA 1.093 Y: 13 23.625 2.125 0.588 0.910 1.000 0.917 CA 1.434 13 residues pruned to eliminate duplicates Z: 18 20.897 2.058 0.272 0.926 1.000 0.647 CB 1.358 Z: 12 23.750 2.199 0.538 0.914 0.909 0.727 CB 1.648 13 residues pruned to eliminate duplicates Z: 57 43.047 2.145 0.714 0.599 0.964 0.679 CB 1.476 57 residues pruned to eliminate duplicates Z: 13 17.594 2.119 0.307 0.861 0.917 0.583 CB 1.470 13 residues pruned to eliminate duplicates Z: 20 28.319 2.143 0.575 0.780 0.947 0.789 CB 1.587 20 residues pruned to eliminate duplicates Z: 73 36.431 2.101 0.548 0.543 0.931 0.625 CB 1.359 73 residues pruned to eliminate duplicates Z: 20 39.770 2.304 0.951 0.883 0.947 0.632 CB 1.549 20 residues pruned to eliminate duplicates Z: 11 15.531 2.141 0.015 0.912 1.000 0.800 CA 1.601 11 residues pruned to eliminate duplicates Z: 14 24.047 2.059 0.882 0.832 0.923 0.769 CB 1.400 14 residues pruned to eliminate duplicates Z: 14 26.749 2.011 0.720 0.877 1.000 0.846 CB 1.557 14 residues pruned to eliminate duplicates Z: 20 38.147 2.253 1.108 0.886 0.895 0.579 CB 1.486 20 residues pruned to eliminate duplicates Z: 36 38.141 2.214 0.815 0.560 1.000 0.686 CB 1.513 36 residues pruned to eliminate duplicates Z: 15 30.008 2.125 1.160 0.889 1.000 0.929 CB 1.258 16 residues pruned to eliminate duplicates Z: 12 18.224 2.083 0.314 0.855 1.000 0.818 CA 1.481 12 residues pruned to eliminate duplicates Z: 17 19.987 1.799 0.544 0.896 1.000 0.812 CA 1.289 18 residues pruned to eliminate duplicates Z: 19 28.012 2.308 0.446 0.892 0.944 0.778 CA 1.505 19 residues pruned to eliminate duplicates Z: 19 16.479 1.748 0.307 0.899 0.944 0.833 CA 1.287 19 residues pruned to eliminate duplicates Z: 119 53.742 2.062 0.585 0.644 0.932 0.525 CB 1.420 86 residues pruned to eliminate duplicates Z: 13 16.743 1.996 0.357 0.878 1.000 0.917 CA 1.295 13 residues pruned to eliminate duplicates Z: 20 21.174 1.928 0.473 0.935 0.895 0.526 CB 1.332 21 residues pruned to eliminate duplicates Z: 12 22.282 2.249 0.431 0.905 1.000 0.909 CB 1.486 12 residues pruned to eliminate duplicates Z: 13 27.929 2.136 0.602 0.925 1.000 0.750 CB 1.653 13 residues pruned to eliminate duplicates Z: 21 23.641 1.937 0.678 0.824 0.950 0.550 CB 1.293 20 residues pruned to eliminate duplicates Z: 13 30.430 2.129 0.825 0.904 1.000 0.833 CA 1.611 13 residues pruned to eliminate duplicates Z: 17 21.393 2.011 0.481 0.908 0.875 0.688 CA 1.457 Z: 6 6.654 1.937 -0.158 0.749 1.000 0.600 CB 1.462 6 residues pruned to eliminate duplicates Z: 18 18.095 2.065 0.222 0.917 0.882 0.765 CB 1.391 18 residues pruned to eliminate duplicates Z: 19 30.235 2.303 0.385 0.909 1.000 0.889 CA 1.585 19 residues pruned to eliminate duplicates Z: 21 35.298 2.171 0.806 0.907 1.000 0.850 CA 1.430 21 residues pruned to eliminate duplicates Z: 13 17.282 2.119 0.426 0.834 0.917 0.833 CB 1.349 13 residues pruned to eliminate duplicates Z: 7 13.459 1.867 0.721 0.846 1.000 0.667 CA 1.271 6 residues pruned to eliminate duplicates Z: 36 26.587 2.086 0.588 0.509 0.943 0.600 CB 1.426 36 residues pruned to eliminate duplicates Z: 17 24.830 1.983 0.539 0.877 1.000 0.625 CB 1.477 17 residues pruned to eliminate duplicates Z: 9 14.586 2.035 0.671 0.539 0.875 0.500 CA 1.668 9 residues pruned to eliminate duplicates Z: 11 20.721 2.108 0.432 0.886 1.000 0.900 CB 1.566 11 residues pruned to eliminate duplicates Z: 17 24.119 1.965 0.490 0.925 1.000 0.812 CA 1.445 18 residues pruned to eliminate duplicates Z: 21 19.466 1.886 0.540 0.830 0.850 0.650 CB 1.325 21 residues pruned to eliminate duplicates Z: 16 19.700 2.103 0.680 0.855 0.933 0.867 CA 1.138 16 residues pruned to eliminate duplicates Z: 19 36.135 2.355 0.808 0.892 0.889 0.444 CB 1.617 19 residues pruned to eliminate duplicates Z: 19 23.247 1.936 0.472 0.826 1.000 0.500 CB 1.451 19 residues pruned to eliminate duplicates Z: 12 21.897 2.231 0.482 0.901 1.000 0.636 CB 1.425 12 residues pruned to eliminate duplicates Z: 18 24.203 1.965 0.871 0.868 0.882 0.765 CA 1.323 18 residues pruned to eliminate duplicates Z: 15 16.982 1.936 0.436 0.804 0.929 0.714 CA 1.348 15 residues pruned to eliminate duplicates Z: 21 24.375 1.879 0.736 0.877 0.900 0.450 CB 1.349 20 residues pruned to eliminate duplicates Z: 20 40.694 2.277 0.967 0.901 0.947 0.632 CB 1.571 21 residues pruned to eliminate duplicates Z: 12 20.941 2.107 0.760 0.862 0.909 0.545 CB 1.375 12 residues pruned to eliminate duplicates Z: 14 23.484 2.042 0.699 0.827 1.000 0.846 CB 1.415 14 residues pruned to eliminate duplicates Z: 18 26.391 1.983 0.826 0.883 0.941 0.706 CA 1.358 18 residues pruned to eliminate duplicates Z: 13 19.248 2.020 0.348 0.908 1.000 1.000 CA 1.449 13 residues pruned to eliminate duplicates Z: 21 20.835 1.872 0.660 0.905 0.900 0.600 CB 1.186 21 residues pruned to eliminate duplicates Z: 14 13.638 1.854 0.496 0.530 0.923 0.692 CB 1.435 14 residues pruned to eliminate duplicates Z: 17 18.020 1.994 0.104 0.876 1.000 0.750 CB 1.488 17 residues pruned to eliminate duplicates Z: 13 34.388 2.154 0.899 0.905 1.000 0.917 CA 1.727 13 residues pruned to eliminate duplicates Z: 13 19.841 2.134 0.778 0.853 0.833 0.583 CB 1.339 13 residues pruned to eliminate duplicates Z: 12 24.395 2.134 0.617 0.884 1.000 0.909 CB 1.540 12 residues pruned to eliminate duplicates Z: 7 15.495 2.192 0.351 0.887 1.000 0.667 CB 1.540 6 residues pruned to eliminate duplicates Z: 17 16.161 1.999 -0.006 0.904 1.000 0.875 CB 1.448 17 residues pruned to eliminate duplicates Z: 17 26.016 1.971 0.530 0.928 1.000 0.750 CB 1.510 17 residues pruned to eliminate duplicates Z: 20 33.502 2.258 0.691 0.896 0.895 0.579 CA 1.612 20 residues pruned to eliminate duplicates Z: 126 62.148 2.069 0.619 0.671 0.960 0.688 CB 1.476 124 residues pruned to eliminate duplicates Z: 17 19.470 2.005 0.229 0.914 1.000 0.812 CA 1.398 17 residues pruned to eliminate duplicates Z: 12 20.425 2.098 0.501 0.850 1.000 0.727 CB 1.448 12 residues pruned to eliminate duplicates Z: 12 24.215 2.114 0.662 0.919 1.000 0.727 CB 1.464 12 residues pruned to eliminate duplicates Z: 13 21.372 2.070 0.540 0.865 0.917 0.750 CA 1.548 13 residues pruned to eliminate duplicates Z: 20 37.834 2.244 0.794 0.890 1.000 0.895 CB 1.551 19 residues pruned to eliminate duplicates Z: 15 18.213 2.027 0.710 0.871 0.857 0.429 CB 1.194 15 residues pruned to eliminate duplicates Z: 100 55.834 2.078 0.746 0.681 0.919 0.626 CB 1.424 100 residues pruned to eliminate duplicates Z: 17 28.451 2.040 0.929 0.906 0.875 0.750 CA 1.469 17 residues pruned to eliminate duplicates Z: 18 24.415 1.957 0.659 0.885 0.941 0.588 CA 1.399 18 residues pruned to eliminate duplicates Z: 13 28.988 2.136 0.744 0.926 1.000 0.917 CA 1.575 13 residues pruned to eliminate duplicates Z: 15 18.525 2.085 0.540 0.893 0.929 0.857 CB 1.192 15 residues pruned to eliminate duplicates Z: 58 36.853 2.025 0.669 0.538 0.947 0.649 CB 1.469 58 residues pruned to eliminate duplicates Z: 8 9.252 1.979 0.334 0.908 0.857 0.714 CB 1.097 Z: 24 25.081 1.925 0.765 0.713 0.957 0.435 CA 1.327 24 residues pruned to eliminate duplicates Z: 13 12.797 1.894 0.206 0.872 0.917 0.833 CA 1.286 13 residues pruned to eliminate duplicates Z: 28 22.416 2.017 0.781 0.534 0.889 0.630 CB 1.306 28 residues pruned to eliminate duplicates Z: 14 17.662 1.931 0.384 0.803 1.000 0.692 CA 1.408 14 residues pruned to eliminate duplicates Z: 14 17.005 1.802 0.376 0.859 1.000 0.769 CA 1.399 15 residues pruned to eliminate duplicates Z: 65 50.105 2.109 0.639 0.777 0.953 0.641 CB 1.489 65 residues pruned to eliminate duplicates Z: 65 44.285 2.037 0.579 0.728 0.938 0.562 CB 1.495 65 residues pruned to eliminate duplicates Z: 14 16.698 1.884 0.508 0.833 1.000 0.769 CA 1.223 14 residues pruned to eliminate duplicates Z: 7 9.322 1.911 0.158 0.841 1.000 1.000 CB 1.282 7 residues pruned to eliminate duplicates Z: 122 58.400 2.084 0.598 0.674 0.926 0.628 CB 1.467 122 residues pruned to eliminate duplicates Z: 27 40.634 2.266 0.807 0.739 1.000 0.808 CA 1.571 19 residues pruned to eliminate duplicates Z: 18 32.012 1.998 0.948 0.885 1.000 0.588 CA 1.441 19 residues pruned to eliminate duplicates Z: 18 30.104 1.942 0.878 0.932 1.000 0.765 CA 1.399 16 residues pruned to eliminate duplicates Z: 15 17.934 1.915 0.677 0.926 1.000 0.929 CA 1.047 14 residues pruned to eliminate duplicates Z: 21 25.884 1.775 0.875 0.862 0.950 0.600 CB 1.344 21 residues pruned to eliminate duplicates Z: 20 25.761 2.155 0.404 0.911 1.000 0.895 CA 1.385 20 residues pruned to eliminate duplicates Z: 18 8.982 1.981 0.305 0.319 0.824 0.353 CA 1.249 18 residues pruned to eliminate duplicates Z: 15 30.392 2.053 1.068 0.925 0.929 0.571 CA 1.446 15 residues pruned to eliminate duplicates Z: 44 28.290 2.052 0.383 0.709 0.884 0.651 CB 1.424 44 residues pruned to eliminate duplicates Z: 12 26.586 2.237 0.804 0.908 1.000 0.364 CB 1.411 12 residues pruned to eliminate duplicates Z: 17 25.096 2.022 0.597 0.895 0.938 0.562 CB 1.485 19 residues pruned to eliminate duplicates Z: 78 41.102 2.117 0.538 0.576 0.935 0.714 CB 1.430 78 residues pruned to eliminate duplicates Z: 105 44.219 2.033 0.568 0.598 0.933 0.558 CB 1.328 105 residues pruned to eliminate duplicates Z: 9 10.185 1.752 0.364 0.857 1.000 0.625 CB 1.110 10 residues pruned to eliminate duplicates Z: 6 9.140 1.750 1.100 0.612 0.800 0.800 CB 1.251 Z: 17 8.380 1.910 0.220 0.379 0.875 0.500 CA 1.168 17 residues pruned to eliminate duplicates Z: 75 42.002 2.114 0.665 0.569 0.905 0.608 CB 1.433 75 residues pruned to eliminate duplicates Z: 21 25.376 1.937 0.700 0.870 0.950 0.500 CB 1.324 21 residues pruned to eliminate duplicates Z: 17 29.213 2.051 0.790 0.923 0.938 0.875 CA 1.491 17 residues pruned to eliminate duplicates Z: 20 27.603 2.194 0.487 0.863 1.000 0.842 CA 1.424 20 residues pruned to eliminate duplicates Z: 18 9.377 2.003 0.196 0.384 0.824 0.647 CA 1.305 18 residues pruned to eliminate duplicates Z: 96 51.417 2.101 0.534 0.633 0.968 0.716 CB 1.491 99 residues pruned to eliminate duplicates Z: 14 17.000 2.028 0.131 0.866 1.000 0.692 CA 1.506 14 residues pruned to eliminate duplicates Z: 17 14.535 2.098 0.489 0.574 0.938 0.375 CB 1.155 9 residues pruned to eliminate duplicates Z: 14 17.179 1.720 0.586 0.819 1.000 0.692 CB 1.324 17 residues pruned to eliminate duplicates Z: 13 20.847 2.097 0.424 0.851 1.000 0.750 CA 1.492 13 residues pruned to eliminate duplicates Z: 15 21.567 2.101 0.841 0.881 0.929 0.571 CA 1.162 14 residues pruned to eliminate duplicates Z: 17 33.849 1.939 1.101 0.918 1.000 0.500 CA 1.465 16 residues pruned to eliminate duplicates Z: 77 48.859 2.154 0.743 0.592 0.934 0.605 CB 1.463 77 residues pruned to eliminate duplicates Z: 16 31.469 2.049 0.953 0.916 0.933 0.400 CB 1.537 18 residues pruned to eliminate duplicates Z: 19 18.380 2.014 0.233 0.897 0.944 0.611 CB 1.322 19 residues pruned to eliminate duplicates Z: 15 28.127 2.125 1.175 0.891 1.000 0.857 CB 1.170 15 residues pruned to eliminate duplicates Z: 17 33.183 2.001 1.255 0.921 0.938 0.125 CB 1.380 16 residues pruned to eliminate duplicates Z: 20 14.101 1.999 0.180 0.827 0.842 0.684 CB 1.227 20 residues pruned to eliminate duplicates Z: 21 38.404 2.195 1.021 0.916 0.950 0.650 CA 1.439 21 residues pruned to eliminate duplicates Z: 13 15.605 1.946 0.369 0.828 0.917 0.833 CB 1.390 13 residues pruned to eliminate duplicates Z: 19 18.221 2.047 0.243 0.889 0.944 0.667 CB 1.288 19 residues pruned to eliminate duplicates Z: 123 61.689 2.090 0.602 0.671 0.951 0.623 CB 1.499 123 residues pruned to eliminate duplicates Z: 14 17.144 2.047 0.161 0.869 1.000 0.615 CA 1.462 14 residues pruned to eliminate duplicates Z: 18 25.694 1.926 0.690 0.907 1.000 0.882 CA 1.361 18 residues pruned to eliminate duplicates Z: 18 25.029 1.979 0.513 0.904 1.000 0.647 CB 1.444 17 residues pruned to eliminate duplicates Z: 57 41.220 2.150 0.665 0.590 0.982 0.696 CB 1.437 57 residues pruned to eliminate duplicates Z: 25 35.147 2.213 0.655 0.773 1.000 0.625 CB 1.539 25 residues pruned to eliminate duplicates Z: 13 22.910 2.025 0.851 0.811 1.000 0.667 CA 1.346 13 residues pruned to eliminate duplicates Z: 13 18.343 2.089 0.368 0.886 1.000 1.000 CA 1.337 13 residues pruned to eliminate duplicates Z: 17 18.128 1.892 0.623 0.871 0.938 0.688 CA 1.148 17 residues pruned to eliminate duplicates Z: 13 21.434 2.068 0.796 0.787 0.917 0.750 CB 1.412 13 residues pruned to eliminate duplicates Z: 71 45.434 2.150 0.697 0.607 0.914 0.557 CB 1.471 71 residues pruned to eliminate duplicates Z: 7 7.219 1.918 1.057 0.660 1.000 0.833 CB 0.644 7 residues pruned to eliminate duplicates Z: 29 24.758 1.979 0.656 0.542 0.929 0.714 CA 1.476 29 residues pruned to eliminate duplicates Z: 11 11.322 1.916 0.231 0.872 1.000 0.500 CA 1.107 11 residues pruned to eliminate duplicates Z: 13 15.707 1.916 0.435 0.899 1.000 0.833 CB 1.179 13 residues pruned to eliminate duplicates Z: 17 18.793 1.938 0.732 0.900 0.938 0.812 CA 1.067 17 residues pruned to eliminate duplicates Z: 13 10.083 1.883 0.092 0.872 1.000 0.833 CA 1.032 13 residues pruned to eliminate duplicates Z: 50 32.011 2.149 0.595 0.522 0.939 0.551 CB 1.390 50 residues pruned to eliminate duplicates Z: 13 17.638 1.950 0.361 0.920 1.000 0.917 CA 1.351 13 residues pruned to eliminate duplicates Z: 18 16.870 1.815 0.480 0.879 0.882 0.529 CA 1.252 18 residues pruned to eliminate duplicates Z: 8 14.408 1.936 0.517 0.818 1.000 0.714 CA 1.407 8 residues pruned to eliminate duplicates Z: 19 23.756 2.065 0.510 0.897 0.944 0.611 CB 1.361 19 residues pruned to eliminate duplicates Z: 6 11.413 2.158 0.132 0.880 1.000 0.400 CB 1.513 6 residues pruned to eliminate duplicates Z: 40 37.269 2.063 0.676 0.745 0.974 0.744 CB 1.423 40 residues pruned to eliminate duplicates Z: 20 35.822 2.272 0.777 0.901 0.947 0.579 CA 1.534 20 residues pruned to eliminate duplicates Z: 61 40.283 2.044 0.562 0.764 0.933 0.583 CB 1.381 61 residues pruned to eliminate duplicates Z: 27 36.112 2.244 0.707 0.723 0.962 0.769 CA 1.572 27 residues pruned to eliminate duplicates Z: 134 55.941 2.084 0.558 0.663 0.925 0.594 CB 1.390 134 residues pruned to eliminate duplicates Z: 17 22.702 1.853 0.749 0.875 1.000 0.375 CB 1.274 16 residues pruned to eliminate duplicates Z: 17 29.854 1.991 1.187 0.907 1.000 0.625 CB 1.218 17 residues pruned to eliminate duplicates Z: 18 23.716 1.950 0.522 0.889 1.000 0.824 CA 1.395 18 residues pruned to eliminate duplicates Z: 19 34.778 2.281 0.643 0.905 1.000 0.611 CB 1.556 19 residues pruned to eliminate duplicates Z: 67 40.454 2.138 0.829 0.571 0.894 0.591 CB 1.330 67 residues pruned to eliminate duplicates Z: 12 19.915 2.083 0.766 0.879 0.909 0.818 CB 1.302 12 residues pruned to eliminate duplicates Z: 19 25.833 1.924 0.774 0.865 1.000 0.778 CA 1.307 19 residues pruned to eliminate duplicates Z: 12 17.277 1.935 0.467 0.900 1.000 0.909 CB 1.311 12 residues pruned to eliminate duplicates Z: 17 22.610 1.871 0.763 0.922 0.938 0.375 CB 1.285 16 residues pruned to eliminate duplicates Z: 18 15.682 1.986 0.013 0.865 0.941 0.765 CB 1.472 18 residues pruned to eliminate duplicates Z: 11 3.744 1.453 0.091 0.434 0.900 0.500 CB 0.889 Z: 12 17.711 1.979 0.681 0.883 0.909 0.545 CB 1.277 12 residues pruned to eliminate duplicates Z: 14 21.628 2.019 0.626 0.873 1.000 0.769 CA 1.331 14 residues pruned to eliminate duplicates Z: 19 19.159 2.029 0.136 0.896 1.000 0.833 CB 1.403 19 residues pruned to eliminate duplicates Z: 19 35.589 2.314 0.742 0.886 0.944 0.778 CB 1.590 19 residues pruned to eliminate duplicates Z: 20 35.889 2.226 0.758 0.913 1.000 0.632 CB 1.489 20 residues pruned to eliminate duplicates Z: 14 29.509 1.996 0.901 0.918 1.000 0.692 CA 1.521 14 residues pruned to eliminate duplicates Z: 17 21.448 1.874 0.926 0.854 0.938 0.500 CB 1.170 17 residues pruned to eliminate duplicates Z: 13 15.557 1.979 0.349 0.924 1.000 0.917 CB 1.182 13 residues pruned to eliminate duplicates Z: 15 11.566 1.770 0.289 0.766 0.857 0.786 CB 1.248 15 residues pruned to eliminate duplicates Z: 7 11.914 2.138 0.383 0.890 1.000 1.000 CB 1.183 7 residues pruned to eliminate duplicates Z: 11 23.656 2.132 1.016 0.866 0.900 0.700 CB 1.416 11 residues pruned to eliminate duplicates Z: 14 12.381 1.765 0.294 0.856 1.000 0.769 CA 1.109 13 residues pruned to eliminate duplicates Z: 15 16.111 1.827 0.446 0.920 0.857 0.571 CB 1.339 15 residues pruned to eliminate duplicates Z: 20 25.181 1.997 0.681 0.928 0.895 0.368 CB 1.347 20 residues pruned to eliminate duplicates Z: 19 38.752 2.358 0.796 0.916 0.944 0.611 CB 1.612 19 residues pruned to eliminate duplicates Z: 11 15.219 2.074 0.363 0.900 0.900 0.700 CB 1.351 11 residues pruned to eliminate duplicates Z: 17 17.634 1.833 0.267 0.918 1.000 0.812 CB 1.339 17 residues pruned to eliminate duplicates Z: 17 24.703 1.955 0.692 0.918 1.000 0.625 CB 1.317 17 residues pruned to eliminate duplicates Z: 16 24.963 1.995 0.518 0.922 1.000 0.733 CB 1.496 16 residues pruned to eliminate duplicates Z: 18 32.385 1.923 0.969 0.883 1.000 0.235 CA 1.501 18 residues pruned to eliminate duplicates Z: 13 26.135 2.164 0.972 0.922 1.000 0.583 CB 1.243 13 residues pruned to eliminate duplicates Z: 7 11.895 2.176 0.595 0.620 1.000 0.667 CB 1.249 8 residues pruned to eliminate duplicates Z: 15 18.257 2.055 0.583 0.864 0.857 0.571 CB 1.282 15 residues pruned to eliminate duplicates Z: 13 21.757 2.080 0.455 0.884 1.000 0.750 CA 1.499 13 residues pruned to eliminate duplicates Z: 18 16.515 1.998 0.151 0.862 0.941 0.882 CB 1.360 18 residues pruned to eliminate duplicates Z: 13 17.337 1.925 1.124 0.904 0.833 0.417 CB 1.047 13 residues pruned to eliminate duplicates Z: 12 25.192 2.127 0.609 0.887 1.000 0.727 CB 1.601 12 residues pruned to eliminate duplicates Z: 13 13.778 1.912 0.266 0.798 0.917 0.667 CB 1.380 13 residues pruned to eliminate duplicates Z: 19 17.533 1.934 0.276 0.853 0.889 0.611 CB 1.393 19 residues pruned to eliminate duplicates Z: 37 32.267 2.102 0.497 0.812 0.917 0.750 CB 1.421 37 residues pruned to eliminate duplicates Z: 13 17.563 2.007 0.371 0.916 1.000 0.917 CB 1.301 13 residues pruned to eliminate duplicates Z: 8 4.993 1.862 -0.093 0.831 1.000 0.714 CB 0.840 8 residues pruned to eliminate duplicates Z: 39 28.212 2.045 0.621 0.482 0.947 0.684 CB 1.484 41 residues pruned to eliminate duplicates Z: 12 19.863 1.983 0.600 0.932 1.000 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 16 23.098 2.088 0.769 0.882 1.000 0.800 CA 1.168 16 residues pruned to eliminate duplicates Z: 33 36.455 2.130 0.862 0.605 1.000 0.625 CB 1.471 33 residues pruned to eliminate duplicates Z: 18 25.352 1.871 0.693 0.932 1.000 0.471 CB 1.355 19 residues pruned to eliminate duplicates Z: 46 27.332 1.986 0.460 0.620 0.956 0.578 CB 1.313 43 residues pruned to eliminate duplicates Z: 19 16.884 1.926 0.053 0.864 1.000 0.833 CA 1.439 19 residues pruned to eliminate duplicates Z: 9 7.434 1.909 0.200 0.794 0.875 0.375 CB 1.014 9 residues pruned to eliminate duplicates Z: 14 17.228 1.912 0.356 0.858 0.923 0.538 CA 1.470 14 residues pruned to eliminate duplicates Z: 105 49.176 2.070 0.505 0.633 0.942 0.683 CB 1.450 105 residues pruned to eliminate duplicates Z: 12 16.144 2.105 0.255 0.844 0.909 0.818 CB 1.508 12 residues pruned to eliminate duplicates Z: 93 49.360 2.145 0.730 0.587 0.913 0.630 CB 1.397 93 residues pruned to eliminate duplicates Z: 7 8.526 1.803 0.308 0.855 1.000 0.667 CA 1.088 7 residues pruned to eliminate duplicates Z: 63 42.340 2.007 0.690 0.726 0.919 0.581 CB 1.407 60 residues pruned to eliminate duplicates Z: 19 22.320 2.018 0.513 0.913 0.944 0.556 CB 1.291 19 residues pruned to eliminate duplicates Z: 10 17.363 2.056 0.765 0.616 1.000 0.889 CA 1.429 10 residues pruned to eliminate duplicates Z: 6 4.902 1.852 -0.122 0.783 1.000 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 35 32.705 2.113 0.580 0.745 0.971 0.588 CB 1.390 35 residues pruned to eliminate duplicates Z: 31 23.372 2.063 0.680 0.577 0.900 0.633 CB 1.271 32 residues pruned to eliminate duplicates Z: 40 27.828 1.983 0.604 0.631 0.897 0.692 CB 1.381 40 residues pruned to eliminate duplicates Z: 93 46.858 2.115 0.651 0.569 0.946 0.652 CB 1.384 91 residues pruned to eliminate duplicates Z: 14 25.831 1.994 0.764 0.910 1.000 0.846 CA 1.444 14 residues pruned to eliminate duplicates Z: 46 26.389 1.976 0.688 0.622 0.867 0.467 CB 1.213 53 residues pruned to eliminate duplicates Z: 51 38.425 2.106 0.792 0.597 0.920 0.620 CB 1.427 51 residues pruned to eliminate duplicates Z: 18 24.735 1.937 0.782 0.860 0.941 0.706 CA 1.358 18 residues pruned to eliminate duplicates Z: 22 22.306 1.903 0.708 0.785 0.952 0.381 CB 1.223 22 residues pruned to eliminate duplicates Z: 61 44.816 2.084 0.543 0.793 0.933 0.517 CB 1.491 61 residues pruned to eliminate duplicates Z: 17 23.711 1.853 0.588 0.933 1.000 0.438 CB 1.406 17 residues pruned to eliminate duplicates Z: 16 12.936 1.722 0.158 0.842 1.000 0.733 CA 1.249 16 residues pruned to eliminate duplicates Z: 16 22.566 2.058 0.844 0.876 0.933 0.600 CA 1.195 16 residues pruned to eliminate duplicates Z: 6 3.517 1.543 0.032 0.609 0.800 0.600 N 1.113 6 residues pruned to eliminate duplicates Z: 11 6.222 1.487 0.496 0.421 0.900 0.600 CB 1.067 Z: 22 29.083 2.090 0.904 0.665 0.952 0.619 CB 1.437 22 residues pruned to eliminate duplicates Z: 17 17.562 1.865 0.142 0.911 1.000 0.875 CB 1.460 17 residues pruned to eliminate duplicates Z: 19 39.843 2.343 0.817 0.910 0.944 0.611 CB 1.658 19 residues pruned to eliminate duplicates Z: 9 10.925 1.841 0.494 0.500 1.000 0.875 CA 1.404 9 residues pruned to eliminate duplicates Z: 13 21.643 2.026 0.910 0.876 0.917 0.917 CA 1.280 13 residues pruned to eliminate duplicates Z: 12 16.102 2.149 0.518 0.849 0.909 0.455 CB 1.214 12 residues pruned to eliminate duplicates Z: 16 18.088 1.988 0.235 0.894 0.933 0.600 CB 1.462 16 residues pruned to eliminate duplicates Z: 12 19.215 1.948 0.901 0.931 0.909 0.182 CB 1.203 12 residues pruned to eliminate duplicates Z: 17 29.105 2.072 0.730 0.945 0.938 0.750 CA 1.498 17 residues pruned to eliminate duplicates Z: 20 21.541 1.910 0.694 0.891 0.895 0.368 CB 1.227 20 residues pruned to eliminate duplicates Z: 17 25.962 1.977 0.667 0.922 1.000 0.812 CA 1.385 17 residues pruned to eliminate duplicates Z: 14 23.443 1.924 0.891 0.887 0.923 0.846 CB 1.396 14 residues pruned to eliminate duplicates Z: 8 2.409 1.439 0.061 0.291 0.857 0.714 N 0.880 8 residues pruned to eliminate duplicates Z: 21 24.157 1.889 0.677 0.886 0.900 0.750 CB 1.368 21 residues pruned to eliminate duplicates Z: 12 16.308 2.040 0.327 0.904 1.000 1.000 CB 1.294 12 residues pruned to eliminate duplicates Z: 17 19.890 1.875 0.421 0.923 1.000 0.688 CB 1.311 17 residues pruned to eliminate duplicates Z: 17 24.222 1.856 0.889 0.890 1.000 0.688 CA 1.242 17 residues pruned to eliminate duplicates Z: 99 49.423 2.072 0.721 0.605 0.918 0.633 CB 1.380 99 residues pruned to eliminate duplicates Z: 11 17.398 2.118 0.182 0.889 1.000 0.800 CA 1.582 11 residues pruned to eliminate duplicates Z: 10 8.487 1.741 0.450 0.551 0.889 0.667 CA 1.200 10 residues pruned to eliminate duplicates Z: 16 22.422 2.060 0.727 0.867 1.000 0.733 CA 1.190 16 residues pruned to eliminate duplicates Z: 16 25.649 2.095 0.874 0.900 1.000 0.800 CA 1.205 16 residues pruned to eliminate duplicates Z: 20 36.390 2.278 0.748 0.905 1.000 0.579 CA 1.492 20 residues pruned to eliminate duplicates Z: 17 18.743 1.910 0.597 0.881 0.875 0.625 CB 1.272 17 residues pruned to eliminate duplicates Z: 34 33.087 2.015 0.629 0.755 0.939 0.606 CA 1.488 34 residues pruned to eliminate duplicates Z: 7 10.182 2.033 0.109 0.873 1.000 0.500 CA 1.343 7 residues pruned to eliminate duplicates Z: 20 20.501 1.957 0.473 0.877 0.895 0.684 CB 1.324 20 residues pruned to eliminate duplicates Z: 17 31.940 2.044 0.948 0.920 0.938 0.688 CB 1.507 17 residues pruned to eliminate duplicates Z: 13 16.930 1.888 0.416 0.916 1.000 0.917 CB 1.291 13 residues pruned to eliminate duplicates Z: 30 20.277 2.029 0.408 0.594 0.897 0.724 CB 1.345 30 residues pruned to eliminate duplicates Z: 20 39.416 2.214 0.978 0.905 0.947 0.474 CB 1.551 20 residues pruned to eliminate duplicates Z: 13 22.878 2.069 0.675 0.917 1.000 0.833 CA 1.344 13 residues pruned to eliminate duplicates Z: 11 15.002 2.068 0.731 0.534 0.900 0.500 CA 1.424 11 residues pruned to eliminate duplicates Z: 12 12.294 2.080 0.433 0.683 0.909 0.455 CB 1.157 12 residues pruned to eliminate duplicates Z: 47 38.149 2.055 0.616 0.754 0.935 0.543 CB 1.445 47 residues pruned to eliminate duplicates Z: 9 16.291 1.895 0.885 0.645 1.000 0.750 CB 1.408 7 residues pruned to eliminate duplicates Z: 8 3.587 1.559 0.084 0.497 0.857 0.571 CB 0.939 Z: 22 16.856 1.951 0.689 0.503 0.905 0.571 CB 1.230 23 residues pruned to eliminate duplicates Z: 6 6.291 1.921 0.954 0.333 0.600 0.400 CB 1.500 Z: 7 6.710 1.777 0.410 0.783 0.833 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 18 24.306 2.025 0.642 0.923 0.941 0.176 CB 1.324 18 residues pruned to eliminate duplicates Z: 12 9.354 1.849 0.279 0.515 1.000 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 24 22.745 2.026 0.495 0.585 1.000 0.696 CA 1.443 24 residues pruned to eliminate duplicates Z: 14 9.976 1.967 0.573 0.489 0.769 0.385 CB 1.176 20 residues pruned to eliminate duplicates Z: 23 12.319 1.886 0.320 0.428 0.864 0.636 CB 1.316 23 residues pruned to eliminate duplicates Z: 8 13.614 1.650 0.577 0.882 1.000 0.857 CB 1.431 8 residues pruned to eliminate duplicates Z: 14 18.069 1.943 0.506 0.803 1.000 0.615 CB 1.315 14 residues pruned to eliminate duplicates Z: 18 9.896 1.939 0.226 0.401 0.941 0.647 CB 1.191 18 residues pruned to eliminate duplicates Z: 56 35.244 2.051 0.725 0.551 0.909 0.582 CB 1.406 56 residues pruned to eliminate duplicates Z: 7 6.453 1.695 0.641 0.602 0.667 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 12 22.399 2.006 0.790 0.908 1.000 1.000 CA 1.337 12 residues pruned to eliminate duplicates Z: 16 31.700 2.081 1.026 0.905 0.867 0.467 CB 1.593 16 residues pruned to eliminate duplicates Z: 15 10.147 1.897 0.320 0.558 0.929 0.500 CB 1.103 15 residues pruned to eliminate duplicates Z: 24 18.644 1.831 0.334 0.743 1.000 0.739 CB 1.280 24 residues pruned to eliminate duplicates Z: 18 28.278 1.960 0.751 0.890 1.000 0.706 CA 1.438 18 residues pruned to eliminate duplicates Z: 17 17.159 1.942 0.484 0.897 0.938 0.938 CA 1.137 17 residues pruned to eliminate duplicates Z: 49 31.140 2.067 0.488 0.709 0.896 0.583 CB 1.349 49 residues pruned to eliminate duplicates Z: 6 2.377 1.622 -0.105 0.655 1.000 0.600 CB 0.634 Z: 13 15.644 1.992 0.331 0.802 0.917 0.667 CA 1.428 13 residues pruned to eliminate duplicates Z: 17 15.176 2.057 0.644 0.572 0.875 0.500 CB 1.197 17 residues pruned to eliminate duplicates Z: 18 19.936 2.038 0.223 0.934 1.000 0.824 CB 1.353 18 residues pruned to eliminate duplicates Z: 11 15.992 2.047 0.813 0.556 0.900 0.600 CA 1.435 11 residues pruned to eliminate duplicates Z: 18 11.878 1.893 0.339 0.380 0.882 0.529 CA 1.463 18 residues pruned to eliminate duplicates Z: 13 20.273 1.989 0.478 0.836 1.000 0.750 CB 1.490 13 residues pruned to eliminate duplicates Z: 42 31.081 2.061 0.527 0.727 0.902 0.707 CB 1.393 42 residues pruned to eliminate duplicates Z: 17 23.243 1.901 0.517 0.916 1.000 0.500 CA 1.423 17 residues pruned to eliminate duplicates Z: 38 25.042 2.045 0.543 0.514 0.946 0.595 CB 1.361 38 residues pruned to eliminate duplicates Z: 19 15.427 1.956 0.047 0.855 1.000 0.722 CB 1.310 19 residues pruned to eliminate duplicates Z: 6 2.367 1.521 -0.057 0.581 0.800 0.600 CB 0.853 Z: 8 14.602 1.915 0.911 0.901 1.000 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 64 40.424 2.047 0.562 0.737 0.921 0.492 CB 1.399 64 residues pruned to eliminate duplicates Z: 19 19.752 1.910 0.900 0.630 0.833 0.722 CB 1.362 19 residues pruned to eliminate duplicates Z: 82 44.004 2.043 0.614 0.574 0.963 0.667 CB 1.434 82 residues pruned to eliminate duplicates Z: 15 16.335 2.114 0.325 0.732 0.857 0.571 CA 1.476 15 residues pruned to eliminate duplicates Z: 40 27.854 2.034 0.436 0.522 0.974 0.667 CB 1.533 40 residues pruned to eliminate duplicates Z: 6 3.503 1.547 0.187 0.581 1.000 0.600 CB 0.789 Z: 12 13.550 1.641 0.698 0.853 0.818 0.545 CB 1.324 12 residues pruned to eliminate duplicates Z: 15 9.242 1.913 0.669 0.537 0.714 0.500 CB 1.044 15 residues pruned to eliminate duplicates Z: 33 31.377 2.030 0.537 0.827 0.938 0.656 CB 1.430 33 residues pruned to eliminate duplicates Z: 109 56.883 2.063 0.640 0.677 0.954 0.630 CB 1.441 109 residues pruned to eliminate duplicates Z: 13 19.561 2.032 0.481 0.867 0.917 0.667 CA 1.497 13 residues pruned to eliminate duplicates Z: 12 10.402 1.890 0.459 0.354 1.000 0.818 CA 1.332 12 residues pruned to eliminate duplicates Z: 13 17.831 2.000 0.799 0.759 0.917 0.500 CB 1.240 13 residues pruned to eliminate duplicates Z: 18 24.790 1.954 0.527 0.895 1.000 0.882 CA 1.445 18 residues pruned to eliminate duplicates Z: 18 45.824 2.354 1.055 0.921 1.000 0.706 CB 1.617 18 residues pruned to eliminate duplicates Z: 14 19.615 2.104 0.533 0.863 0.923 0.769 CA 1.341 14 residues pruned to eliminate duplicates Z: 25 14.645 1.892 0.219 0.625 0.875 0.542 CB 1.317 25 residues pruned to eliminate duplicates Z: 6 2.780 1.118 0.564 0.581 0.800 0.400 O 0.823 Z: 17 34.695 2.013 1.040 0.933 1.000 0.500 CA 1.474 17 residues pruned to eliminate duplicates Z: 40 34.160 2.118 0.351 0.807 0.974 0.769 CB 1.501 40 residues pruned to eliminate duplicates Z: 8 4.142 1.482 0.270 0.413 0.857 0.571 CB 1.062 Z: 12 14.832 1.888 0.870 0.891 0.818 0.455 CB 1.112 12 residues pruned to eliminate duplicates Z: 20 23.680 1.942 0.538 0.895 1.000 0.632 CB 1.304 20 residues pruned to eliminate duplicates Z: 13 15.767 1.858 0.536 0.824 0.917 0.833 CB 1.314 13 residues pruned to eliminate duplicates Z: 6 3.368 1.471 0.577 0.879 1.000 1.000 CB 0.471 Z: 59 33.881 2.018 0.620 0.592 0.879 0.621 CB 1.417 59 residues pruned to eliminate duplicates Z: 11 18.073 2.026 0.789 0.718 0.900 0.700 CB 1.438 11 residues pruned to eliminate duplicates Z: 18 26.054 1.949 0.929 0.891 1.000 0.647 CA 1.208 18 residues pruned to eliminate duplicates Z: 17 17.642 1.977 0.142 0.884 1.000 0.750 CB 1.411 17 residues pruned to eliminate duplicates Z: 12 12.026 1.994 0.781 0.546 0.909 0.455 CB 1.074 13 residues pruned to eliminate duplicates Z: 10 12.912 1.898 0.625 0.647 0.889 0.778 CA 1.369 Z: 12 20.501 2.068 0.466 0.878 1.000 0.636 CB 1.479 12 residues pruned to eliminate duplicates Z: 15 12.598 1.762 0.498 0.646 0.857 0.571 CA 1.298 15 residues pruned to eliminate duplicates Z: 46 21.546 1.872 0.527 0.434 0.889 0.489 CB 1.353 46 residues pruned to eliminate duplicates Z: 19 28.504 2.102 0.927 0.694 0.944 0.667 CB 1.472 19 residues pruned to eliminate duplicates Z: 12 16.193 1.840 0.538 0.848 1.000 0.818 CA 1.280 12 residues pruned to eliminate duplicates Z: 7 2.582 1.242 -0.047 0.510 1.000 0.500 CB 0.882 Z: 18 10.116 1.897 0.285 0.377 0.882 0.529 CB 1.300 18 residues pruned to eliminate duplicates Z: 76 35.322 2.001 0.524 0.546 0.920 0.653 CB 1.390 76 residues pruned to eliminate duplicates Z: 34 31.659 1.952 0.696 0.755 0.939 0.455 CB 1.412 34 residues pruned to eliminate duplicates Z: 6 7.859 1.894 0.743 0.749 0.800 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 13 20.775 2.093 0.560 0.884 0.917 0.750 CA 1.447 13 residues pruned to eliminate duplicates Z: 16 8.680 1.906 0.246 0.376 0.867 0.400 CA 1.243 16 residues pruned to eliminate duplicates Z: 8 10.356 1.856 0.575 0.457 1.000 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 11 11.907 1.990 0.114 0.892 0.900 0.300 CA 1.356 11 residues pruned to eliminate duplicates Z: 71 42.104 2.032 0.558 0.719 0.929 0.571 CB 1.405 71 residues pruned to eliminate duplicates Z: 29 25.989 2.023 0.591 0.539 1.000 0.429 CB 1.468 29 residues pruned to eliminate duplicates Z: 16 12.907 2.030 0.818 0.401 0.867 0.467 CB 1.156 16 residues pruned to eliminate duplicates Z: 97 44.816 2.005 0.548 0.598 0.948 0.646 CB 1.415 97 residues pruned to eliminate duplicates Z: 22 22.274 2.108 0.604 0.690 0.905 0.667 CB 1.335 22 residues pruned to eliminate duplicates Z: 53 36.550 2.124 0.707 0.570 0.962 0.654 CB 1.359 53 residues pruned to eliminate duplicates Z: 74 48.199 2.136 0.791 0.610 0.932 0.548 CB 1.426 74 residues pruned to eliminate duplicates Z: 13 22.984 2.069 0.786 0.831 0.917 0.667 CA 1.472 13 residues pruned to eliminate duplicates Z: 7 2.582 1.335 0.685 0.246 0.833 0.500 N 0.754 Z: 45 28.746 1.975 0.531 0.716 0.841 0.432 CB 1.402 45 residues pruned to eliminate duplicates Z: 7 6.042 1.731 0.856 0.705 0.833 0.667 CB 0.765 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.777 2.013 0.959 0.457 0.750 0.375 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 9.221 1.873 1.044 0.552 0.750 0.500 CB 1.080 9 residues pruned to eliminate duplicates Z: 7 14.556 2.149 0.985 0.684 0.833 0.833 CB 1.411 7 residues pruned to eliminate duplicates Z: 8 12.184 2.038 0.822 0.694 0.857 0.857 CB 1.211 8 residues pruned to eliminate duplicates Z: 33 29.930 2.005 0.601 0.686 1.000 0.688 CB 1.390 29 residues pruned to eliminate duplicates Z: 6 6.845 2.011 0.485 0.312 0.800 0.200 CA 1.577 6 residues pruned to eliminate duplicates Z: 10 5.479 1.836 0.217 0.212 1.000 0.333 CA 1.148 10 residues pruned to eliminate duplicates Z: 27 24.563 2.004 0.459 0.731 0.962 0.692 CB 1.392 27 residues pruned to eliminate duplicates Z: 9 8.202 1.849 -0.057 0.726 0.875 0.625 CA 1.550 9 residues pruned to eliminate duplicates Z: 35 22.133 1.914 0.544 0.619 0.912 0.676 CB 1.259 35 residues pruned to eliminate duplicates Z: 24 26.019 2.036 0.559 0.753 0.913 0.652 CB 1.494 24 residues pruned to eliminate duplicates Z: 36 26.056 1.947 0.616 0.616 0.943 0.486 CB 1.330 36 residues pruned to eliminate duplicates Z: 26 26.263 1.980 0.561 0.743 1.000 0.640 CB 1.368 26 residues pruned to eliminate duplicates Z: 19 23.235 1.917 0.647 0.920 0.889 0.778 CB 1.375 19 residues pruned to eliminate duplicates Z: 17 15.540 2.048 0.360 0.677 0.875 0.688 CB 1.354 17 residues pruned to eliminate duplicates Z: 18 25.023 2.024 0.676 0.897 1.000 0.294 CB 1.280 19 residues pruned to eliminate duplicates Z: 20 26.407 2.006 0.685 0.928 0.947 0.579 CB 1.325 20 residues pruned to eliminate duplicates Z: 24 29.700 2.070 0.772 0.775 0.957 0.391 CB 1.384 24 residues pruned to eliminate duplicates Z: 27 23.694 1.960 0.665 0.690 0.923 0.462 CB 1.296 27 residues pruned to eliminate duplicates Z: 13 20.454 1.947 1.004 0.896 0.917 0.750 CB 1.182 13 residues pruned to eliminate duplicates Z: 15 17.093 1.841 0.930 0.859 1.000 0.643 CB 0.946 15 residues pruned to eliminate duplicates Z: 23 17.093 1.843 0.742 0.571 0.909 0.318 CB 1.166 23 residues pruned to eliminate duplicates Z: 34 25.965 1.969 0.996 0.661 0.848 0.485 CB 1.168 34 residues pruned to eliminate duplicates Z: 14 22.751 1.922 1.001 0.847 1.000 0.462 CB 1.218 14 residues pruned to eliminate duplicates Z: 34 24.270 1.944 0.944 0.630 0.848 0.394 CB 1.166 34 residues pruned to eliminate duplicates Z: 22 19.747 1.868 0.891 0.832 0.810 0.286 CB 1.131 22 residues pruned to eliminate duplicates Z: 19 26.284 2.014 0.893 0.920 0.944 0.500 CB 1.211 19 residues pruned to eliminate duplicates Z: 6 5.301 1.869 0.435 0.328 1.000 0.600 CA 1.068 6 residues pruned to eliminate duplicates Z: 9 5.745 1.401 0.815 0.504 0.875 0.625 N 0.909 9 residues pruned to eliminate duplicates Z: 28 36.808 2.198 0.820 0.740 0.963 0.815 CA 1.482 28 residues pruned to eliminate duplicates Z: 27 38.721 2.268 0.783 0.701 1.000 0.885 CA 1.563 27 residues pruned to eliminate duplicates Z: 27 38.673 2.259 0.838 0.696 1.000 0.731 CA 1.527 27 residues pruned to eliminate duplicates Z: 22 30.755 2.215 0.656 0.791 0.952 0.762 CB 1.488 22 residues pruned to eliminate duplicates Z: 29 34.016 2.141 0.676 0.696 1.000 0.821 CA 1.498 29 residues pruned to eliminate duplicates Z: 28 33.293 2.217 0.496 0.748 1.000 0.852 CA 1.547 28 residues pruned to eliminate duplicates Z: 27 37.734 2.248 0.665 0.726 1.000 0.846 CA 1.613 27 residues pruned to eliminate duplicates Z: 29 33.154 2.154 0.746 0.681 0.929 0.714 CA 1.518 29 residues pruned to eliminate duplicates Z: 27 34.521 2.260 0.618 0.731 0.962 0.654 CA 1.564 27 residues pruned to eliminate duplicates Z: 27 38.173 2.276 0.693 0.742 1.000 0.692 CA 1.565 27 residues pruned to eliminate duplicates Z: 27 33.900 2.263 0.572 0.726 0.962 0.808 CA 1.586 27 residues pruned to eliminate duplicates Z: 28 31.019 2.196 0.617 0.667 0.963 0.741 CA 1.497 28 residues pruned to eliminate duplicates Z: 27 36.709 2.254 0.683 0.740 1.000 0.846 CA 1.531 27 residues pruned to eliminate duplicates Z: 28 32.327 2.186 0.761 0.687 0.889 0.704 CA 1.531 28 residues pruned to eliminate duplicates Z: 29 37.695 2.149 0.854 0.715 0.964 0.643 CA 1.526 29 residues pruned to eliminate duplicates Z: 27 38.812 2.262 0.869 0.721 0.923 0.615 CA 1.598 27 residues pruned to eliminate duplicates Z: 27 39.761 2.258 0.869 0.734 0.962 0.731 CA 1.557 28 residues pruned to eliminate duplicates Z: 19 45.033 2.364 1.148 0.917 0.944 0.667 CB 1.563 19 residues pruned to eliminate duplicates Z: 27 38.249 2.254 0.895 0.676 0.923 0.615 CA 1.618 27 residues pruned to eliminate duplicates Z: 26 41.980 2.264 0.878 0.759 0.960 0.560 CB 1.634 26 residues pruned to eliminate duplicates Z: 27 44.790 2.263 0.985 0.732 1.000 0.577 CB 1.587 27 residues pruned to eliminate duplicates Z: 18 25.781 2.000 0.896 0.858 0.882 0.588 CA 1.377 18 residues pruned to eliminate duplicates Z: 60 36.197 2.042 0.350 0.775 0.915 0.593 CB 1.465 60 residues pruned to eliminate duplicates Z: 18 28.075 2.045 0.858 0.882 0.882 0.471 CA 1.469 18 residues pruned to eliminate duplicates Z: 19 26.390 1.916 0.912 0.880 0.944 0.556 CA 1.302 19 residues pruned to eliminate duplicates Z: 59 44.564 2.091 0.557 0.768 0.948 0.621 CB 1.495 59 residues pruned to eliminate duplicates Z: 17 27.591 2.043 0.933 0.855 0.875 0.438 CA 1.474 17 residues pruned to eliminate duplicates Z: 19 25.898 2.007 0.866 0.809 0.944 0.556 CA 1.318 19 residues pruned to eliminate duplicates Z: 20 22.336 1.920 0.880 0.813 0.842 0.368 CA 1.284 20 residues pruned to eliminate duplicates Z: 19 26.568 1.984 0.971 0.835 0.889 0.444 CA 1.350 19 residues pruned to eliminate duplicates Z: 19 24.547 1.996 0.897 0.825 0.833 0.611 CA 1.385 19 residues pruned to eliminate duplicates Z: 19 28.419 1.949 0.904 0.877 0.944 0.611 CA 1.388 19 residues pruned to eliminate duplicates Z: 17 29.030 2.061 0.813 0.911 0.938 0.562 CA 1.469 17 residues pruned to eliminate duplicates Z: 61 41.197 2.067 0.471 0.756 0.933 0.583 CB 1.493 61 residues pruned to eliminate duplicates Z: 18 27.110 2.035 0.851 0.850 0.882 0.412 CA 1.465 18 residues pruned to eliminate duplicates Z: 60 43.002 2.091 0.467 0.776 0.949 0.610 CB 1.508 60 residues pruned to eliminate duplicates Z: 40 39.221 2.082 0.554 0.790 0.974 0.564 CA 1.544 40 residues pruned to eliminate duplicates Z: 18 32.649 2.026 0.904 0.815 1.000 0.412 CA 1.561 18 residues pruned to eliminate duplicates Z: 47 35.494 2.034 0.461 0.782 0.935 0.587 CA 1.470 47 residues pruned to eliminate duplicates Z: 134 59.557 2.087 0.598 0.652 0.932 0.579 CB 1.441 134 residues pruned to eliminate duplicates Z: 66 49.714 2.113 0.599 0.765 0.938 0.585 CB 1.537 66 residues pruned to eliminate duplicates Z: 59 46.195 2.095 0.524 0.781 0.966 0.724 CB 1.536 59 residues pruned to eliminate duplicates Z: 67 41.514 2.017 0.555 0.700 0.939 0.545 CB 1.446 67 residues pruned to eliminate duplicates Z: 42 30.849 2.097 0.308 0.725 0.951 0.585 CB 1.507 42 residues pruned to eliminate duplicates Z: 60 40.159 2.066 0.548 0.729 0.881 0.525 CB 1.510 60 residues pruned to eliminate duplicates Z: 46 39.152 2.087 0.587 0.769 0.956 0.533 CB 1.453 46 residues pruned to eliminate duplicates Z: 34 34.513 2.034 0.710 0.752 0.939 0.424 CA 1.468 34 residues pruned to eliminate duplicates Z: 110 58.967 2.087 0.609 0.702 0.954 0.716 CB 1.466 110 residues pruned to eliminate duplicates Z: 80 55.576 2.101 0.701 0.739 0.949 0.620 CB 1.487 80 residues pruned to eliminate duplicates Z: 39 36.212 2.162 0.606 0.774 0.921 0.684 CB 1.442 39 residues pruned to eliminate duplicates Z: 60 46.186 2.069 0.658 0.770 0.949 0.492 CB 1.454 60 residues pruned to eliminate duplicates Z: 14 22.077 2.125 0.708 0.891 0.923 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 66 48.324 2.085 0.664 0.748 0.938 0.600 CB 1.475 66 residues pruned to eliminate duplicates Z: 46 40.773 2.086 0.720 0.785 0.889 0.467 CB 1.483 46 residues pruned to eliminate duplicates Z: 62 43.748 2.046 0.699 0.771 0.918 0.525 CB 1.381 62 residues pruned to eliminate duplicates Z: 61 43.857 2.085 0.561 0.782 0.917 0.550 CB 1.479 61 residues pruned to eliminate duplicates Z: 130 57.875 2.084 0.609 0.658 0.907 0.581 CB 1.447 130 residues pruned to eliminate duplicates Z: 53 32.250 2.055 0.508 0.705 0.865 0.500 CB 1.384 53 residues pruned to eliminate duplicates Z: 67 44.912 2.082 0.569 0.748 0.909 0.455 CB 1.492 67 residues pruned to eliminate duplicates Z: 101 48.501 2.080 0.576 0.629 0.930 0.590 CB 1.409 101 residues pruned to eliminate duplicates Z: 63 45.582 2.040 0.647 0.748 0.952 0.597 CB 1.450 63 residues pruned to eliminate duplicates Z: 60 44.637 2.073 0.584 0.765 0.949 0.542 CB 1.474 60 residues pruned to eliminate duplicates Z: 21 25.185 2.152 0.505 0.820 0.950 0.500 CB 1.386 21 residues pruned to eliminate duplicates Z: 61 41.121 2.051 0.612 0.754 0.917 0.483 CB 1.397 61 residues pruned to eliminate duplicates Z: 42 36.655 2.074 0.605 0.760 0.951 0.659 CB 1.434 42 residues pruned to eliminate duplicates Z: 35 33.502 2.111 0.606 0.792 0.912 0.676 CB 1.438 35 residues pruned to eliminate duplicates Z: 59 43.431 2.082 0.523 0.775 0.931 0.466 CB 1.516 59 residues pruned to eliminate duplicates Z: 37 31.310 2.067 0.549 0.788 0.944 0.611 CB 1.340 37 residues pruned to eliminate duplicates Z: 60 45.491 2.097 0.622 0.767 0.932 0.576 CB 1.473 60 residues pruned to eliminate duplicates Z: 62 45.841 2.057 0.648 0.746 0.934 0.525 CB 1.487 62 residues pruned to eliminate duplicates Z: 17 18.679 1.958 0.403 0.774 1.000 0.750 CB 1.334 17 residues pruned to eliminate duplicates Z: 62 42.339 2.000 0.649 0.748 0.951 0.508 CB 1.385 62 residues pruned to eliminate duplicates Z: 16 24.415 2.032 0.502 0.838 1.000 0.733 CA 1.544 16 residues pruned to eliminate duplicates Z: 81 37.954 2.037 0.490 0.642 0.875 0.600 CB 1.399 81 residues pruned to eliminate duplicates Z: 67 49.033 2.094 0.641 0.740 0.939 0.561 CB 1.508 67 residues pruned to eliminate duplicates Z: 60 45.674 2.109 0.496 0.788 0.949 0.610 CB 1.542 60 residues pruned to eliminate duplicates Z: 66 47.977 2.100 0.616 0.749 0.923 0.554 CB 1.521 66 residues pruned to eliminate duplicates Z: 64 51.023 2.113 0.634 0.753 0.952 0.651 CB 1.560 64 residues pruned to eliminate duplicates Z: 22 22.361 2.087 0.374 0.637 0.952 0.619 CA 1.571 22 residues pruned to eliminate duplicates Z: 118 49.517 2.084 0.520 0.639 0.906 0.641 CB 1.401 118 residues pruned to eliminate duplicates Z: 67 49.040 2.084 0.617 0.744 0.955 0.667 CB 1.508 67 residues pruned to eliminate duplicates Z: 12 10.617 1.994 0.437 0.489 0.909 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 123 60.003 2.080 0.618 0.663 0.943 0.648 CB 1.473 123 residues pruned to eliminate duplicates Z: 123 59.345 2.048 0.614 0.663 0.959 0.598 CB 1.457 123 residues pruned to eliminate duplicates Z: 117 51.093 2.068 0.601 0.624 0.905 0.578 CB 1.408 117 residues pruned to eliminate duplicates Z: 119 57.389 2.052 0.586 0.655 0.966 0.636 CB 1.455 119 residues pruned to eliminate duplicates Z: 108 58.135 2.100 0.632 0.683 0.944 0.664 CB 1.468 108 residues pruned to eliminate duplicates Z: 89 44.258 2.079 0.526 0.667 0.898 0.670 CB 1.419 89 residues pruned to eliminate duplicates Z: 59 40.761 2.054 0.752 0.604 0.948 0.672 CB 1.421 59 residues pruned to eliminate duplicates Z: 126 58.028 2.057 0.579 0.658 0.944 0.592 CB 1.461 126 residues pruned to eliminate duplicates Z: 57 37.314 2.056 0.641 0.557 0.964 0.661 CB 1.449 57 residues pruned to eliminate duplicates Z: 45 34.436 2.036 0.628 0.592 0.977 0.795 CB 1.468 45 residues pruned to eliminate duplicates Z: 56 34.246 2.065 0.518 0.549 0.945 0.727 CB 1.485 56 residues pruned to eliminate duplicates Z: 78 44.629 2.058 0.588 0.580 0.974 0.675 CB 1.478 78 residues pruned to eliminate duplicates Z: 61 37.299 2.042 0.660 0.583 0.917 0.633 CB 1.431 61 residues pruned to eliminate duplicates Z: 81 54.398 2.099 0.669 0.741 0.938 0.637 CB 1.492 81 residues pruned to eliminate duplicates Z: 85 45.405 2.098 0.496 0.603 0.964 0.726 CB 1.483 85 residues pruned to eliminate duplicates Z: 109 57.387 2.081 0.632 0.699 0.935 0.630 CB 1.449 109 residues pruned to eliminate duplicates Z: 27 26.269 2.032 0.791 0.621 0.962 0.577 CB 1.313 27 residues pruned to eliminate duplicates Z: 60 37.141 2.067 0.608 0.551 0.966 0.763 CB 1.433 60 residues pruned to eliminate duplicates Z: 47 28.230 1.961 0.484 0.535 1.000 0.696 CB 1.382 47 residues pruned to eliminate duplicates Z: 33 22.903 1.963 0.457 0.485 0.969 0.719 CB 1.483 33 residues pruned to eliminate duplicates Z: 60 36.457 2.023 0.650 0.583 0.932 0.576 CB 1.408 60 residues pruned to eliminate duplicates Z: 59 36.266 2.036 0.622 0.569 0.931 0.690 CB 1.449 59 residues pruned to eliminate duplicates Z: 63 36.949 2.046 0.622 0.550 0.935 0.645 CB 1.439 63 residues pruned to eliminate duplicates Z: 43 31.280 2.058 0.536 0.543 0.976 0.714 CB 1.500 43 residues pruned to eliminate duplicates Z: 122 60.988 2.094 0.638 0.669 0.934 0.645 CB 1.481 122 residues pruned to eliminate duplicates Z: 67 40.256 2.063 0.630 0.561 0.985 0.697 CB 1.410 67 residues pruned to eliminate duplicates Z: 43 32.090 2.058 0.507 0.600 0.976 0.643 CB 1.487 43 residues pruned to eliminate duplicates Z: 56 38.298 2.049 0.681 0.577 0.945 0.636 CB 1.473 56 residues pruned to eliminate duplicates Z: 122 62.823 2.088 0.645 0.669 0.950 0.669 CB 1.497 122 residues pruned to eliminate duplicates Z: 133 59.863 2.074 0.603 0.645 0.947 0.598 CB 1.445 133 residues pruned to eliminate duplicates Z: 36 29.496 2.051 0.642 0.521 0.943 0.571 CA 1.538 36 residues pruned to eliminate duplicates Z: 58 41.437 2.069 0.720 0.596 0.947 0.667 CB 1.486 58 residues pruned to eliminate duplicates Z: 108 49.418 2.043 0.595 0.612 0.953 0.617 CB 1.384 108 residues pruned to eliminate duplicates Z: 46 32.600 2.022 0.600 0.528 0.978 0.556 CB 1.494 46 residues pruned to eliminate duplicates Z: 105 54.315 2.098 0.609 0.663 0.952 0.615 CB 1.426 105 residues pruned to eliminate duplicates Z: 39 30.582 2.026 0.581 0.550 0.947 0.658 CA 1.558 39 residues pruned to eliminate duplicates Z: 37 29.659 2.022 0.613 0.510 0.972 0.639 CB 1.545 37 residues pruned to eliminate duplicates Z: 56 39.061 2.058 0.764 0.582 0.945 0.655 CB 1.418 56 residues pruned to eliminate duplicates Z: 48 28.781 1.980 0.547 0.554 0.915 0.638 CB 1.421 48 residues pruned to eliminate duplicates Z: 134 63.255 2.089 0.657 0.679 0.932 0.594 CB 1.442 134 residues pruned to eliminate duplicates Z: 61 38.331 2.028 0.676 0.568 0.967 0.600 CB 1.409 61 residues pruned to eliminate duplicates Z: 40 27.248 2.017 0.548 0.509 0.949 0.538 CB 1.460 40 residues pruned to eliminate duplicates Z: 56 33.219 2.062 0.519 0.563 0.927 0.545 CB 1.450 56 residues pruned to eliminate duplicates Z: 39 29.903 2.020 0.586 0.533 0.974 0.605 CB 1.505 39 residues pruned to eliminate duplicates Z: 122 53.702 2.060 0.597 0.617 0.950 0.554 CB 1.398 122 residues pruned to eliminate duplicates Z: 123 59.770 2.080 0.640 0.657 0.926 0.566 CB 1.481 123 residues pruned to eliminate duplicates Z: 47 28.614 1.990 0.491 0.531 0.957 0.565 CB 1.442 47 residues pruned to eliminate duplicates Z: 46 32.328 2.032 0.670 0.549 0.933 0.689 CB 1.451 46 residues pruned to eliminate duplicates Z: 40 30.805 2.005 0.587 0.526 1.000 0.564 CB 1.511 40 residues pruned to eliminate duplicates Z: 101 46.020 2.013 0.560 0.653 0.930 0.510 CB 1.366 101 residues pruned to eliminate duplicates Z: 61 34.719 1.985 0.657 0.494 0.950 0.667 CB 1.443 61 residues pruned to eliminate duplicates Z: 121 59.368 2.097 0.598 0.666 0.942 0.717 CB 1.473 121 residues pruned to eliminate duplicates Z: 43 35.216 2.064 0.657 0.535 1.000 0.571 CB 1.535 43 residues pruned to eliminate duplicates Z: 36 30.041 2.031 0.596 0.550 1.000 0.600 CA 1.492 36 residues pruned to eliminate duplicates Z: 37 32.139 2.036 0.769 0.518 0.944 0.611 CA 1.546 37 residues pruned to eliminate duplicates Z: 43 25.898 1.974 0.541 0.469 0.929 0.595 CB 1.460 43 residues pruned to eliminate duplicates Z: 151 68.354 2.077 0.714 0.651 0.947 0.607 CB 1.439 151 residues pruned to eliminate duplicates Z: 153 62.303 2.064 0.657 0.622 0.941 0.572 CB 1.400 153 residues pruned to eliminate duplicates Z: 28 16.770 1.963 0.483 0.329 0.926 0.407 CB 1.444 28 residues pruned to eliminate duplicates Z: 31 24.718 2.077 0.725 0.542 0.933 0.667 CB 1.295 31 residues pruned to eliminate duplicates Z: 46 28.404 2.017 0.742 0.480 0.933 0.622 CA 1.317 31 residues pruned to eliminate duplicates Z: 6 5.482 1.899 0.352 0.310 1.000 0.600 CA 1.179 Z: 6 7.790 2.047 0.327 0.494 1.000 0.800 CA 1.289 3 residues pruned to eliminate duplicates Z: 6 3.196 2.022 0.228 0.456 1.000 0.800 CA 0.602 6 residues pruned to eliminate duplicates Z: 33 22.976 2.025 0.694 0.572 0.938 0.656 CB 1.179 33 residues pruned to eliminate duplicates Z: 31 27.836 2.109 0.712 0.602 1.000 0.600 CB 1.277 31 residues pruned to eliminate duplicates Z: 46 26.668 2.008 0.662 0.511 0.911 0.667 CA 1.293 46 residues pruned to eliminate duplicates Z: 33 22.813 2.029 0.595 0.584 0.938 0.750 CA 1.226 33 residues pruned to eliminate duplicates Z: 32 24.872 2.039 0.636 0.575 1.000 0.677 CA 1.246 32 residues pruned to eliminate duplicates Z: 46 25.378 2.004 0.506 0.532 0.933 0.622 CA 1.301 46 residues pruned to eliminate duplicates Z: 30 24.096 2.103 0.637 0.629 0.966 0.793 CB 1.192 30 residues pruned to eliminate duplicates Z: 32 25.300 2.060 0.620 0.605 0.968 0.742 CA 1.273 41 residues pruned to eliminate duplicates Z: 57 27.415 2.030 0.544 0.576 0.893 0.625 CB 1.217 46 residues pruned to eliminate duplicates Z: 16 20.462 2.089 0.592 0.903 1.000 0.867 CA 1.133 16 residues pruned to eliminate duplicates Z: 46 27.410 2.040 0.582 0.529 0.911 0.822 CA 1.350 46 residues pruned to eliminate duplicates Z: 31 21.691 2.077 0.419 0.645 0.967 0.800 CA 1.214 31 residues pruned to eliminate duplicates Z: 31 23.594 2.054 0.484 0.626 0.967 0.733 CB 1.299 31 residues pruned to eliminate duplicates Z: 75 35.152 1.973 0.576 0.540 0.919 0.635 CB 1.376 75 residues pruned to eliminate duplicates Z: 31 23.703 2.095 0.558 0.643 0.933 0.800 CA 1.243 31 residues pruned to eliminate duplicates Z: 30 26.804 2.050 0.715 0.585 0.966 0.655 CB 1.351 30 residues pruned to eliminate duplicates Z: 58 26.477 1.996 0.678 0.475 0.877 0.596 CB 1.224 58 residues pruned to eliminate duplicates Z: 33 23.040 2.030 0.738 0.608 0.906 0.844 CB 1.149 33 residues pruned to eliminate duplicates Z: 47 27.875 2.023 0.668 0.546 0.891 0.565 CB 1.307 47 residues pruned to eliminate duplicates Z: 32 25.882 2.070 0.761 0.619 0.903 0.581 CB 1.262 32 residues pruned to eliminate duplicates Z: 33 24.661 2.017 0.822 0.587 0.938 0.469 CB 1.164 33 residues pruned to eliminate duplicates Z: 32 17.479 1.882 0.507 0.540 0.871 0.323 CB 1.221 31 residues pruned to eliminate duplicates Z: 6 13.543 2.200 0.297 0.870 1.000 0.400 CB 1.549 6 residues pruned to eliminate duplicates Z: 13 10.415 2.105 0.603 0.589 0.750 0.417 CB 1.091 13 residues pruned to eliminate duplicates Z: 13 10.170 2.183 0.332 0.663 0.917 0.500 CB 0.948 13 residues pruned to eliminate duplicates Z: 8 6.693 2.087 0.385 0.698 0.571 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 12 10.035 2.097 0.559 0.493 0.818 0.545 CB 1.140 10 residues pruned to eliminate duplicates Z: 17 19.512 1.998 0.345 0.842 1.000 0.688 CA 1.353 17 residues pruned to eliminate duplicates Z: 33 22.085 1.887 0.420 0.666 0.938 0.562 CA 1.333 33 residues pruned to eliminate duplicates Z: 89 47.159 1.983 0.632 0.694 0.909 0.443 CB 1.431 89 residues pruned to eliminate duplicates Z: 67 39.464 2.021 0.464 0.739 0.924 0.621 CB 1.434 67 residues pruned to eliminate duplicates Z: 18 21.909 1.987 0.577 0.808 0.882 0.353 CA 1.469 18 residues pruned to eliminate duplicates Z: 16 26.488 2.066 0.787 0.903 0.867 0.533 CA 1.523 16 residues pruned to eliminate duplicates Z: 46 32.397 1.956 0.483 0.770 0.978 0.622 CB 1.340 46 residues pruned to eliminate duplicates Z: 34 21.916 1.934 0.398 0.623 0.970 0.576 CA 1.295 34 residues pruned to eliminate duplicates Z: 34 28.824 2.004 0.538 0.781 0.939 0.606 CB 1.353 34 residues pruned to eliminate duplicates Z: 40 34.175 1.995 0.488 0.805 0.974 0.692 CB 1.449 40 residues pruned to eliminate duplicates Z: 47 30.223 1.993 0.412 0.773 0.913 0.630 CB 1.363 47 residues pruned to eliminate duplicates Z: 65 36.811 1.996 0.666 0.680 0.859 0.625 CB 1.364 65 residues pruned to eliminate duplicates Z: 19 27.270 2.008 0.836 0.831 0.889 0.556 CB 1.474 19 residues pruned to eliminate duplicates Z: 70 42.651 1.987 0.638 0.737 0.957 0.565 CB 1.333 70 residues pruned to eliminate duplicates Z: 35 29.996 1.996 0.504 0.798 0.941 0.647 CB 1.402 35 residues pruned to eliminate duplicates Z: 27 27.492 2.014 0.584 0.747 0.962 0.577 CB 1.409 27 residues pruned to eliminate duplicates Z: 68 43.628 1.999 0.644 0.737 0.925 0.672 CB 1.417 68 residues pruned to eliminate duplicates Z: 45 33.916 1.925 0.584 0.790 0.955 0.614 CB 1.361 45 residues pruned to eliminate duplicates Z: 46 31.466 1.980 0.471 0.794 0.933 0.711 CB 1.333 46 residues pruned to eliminate duplicates Z: 45 29.050 1.902 0.591 0.666 0.909 0.591 CA 1.366 45 residues pruned to eliminate duplicates Z: 47 31.599 1.982 0.500 0.761 0.957 0.543 CB 1.299 47 residues pruned to eliminate duplicates Z: 48 28.907 2.005 0.633 0.620 0.851 0.553 CB 1.351 48 residues pruned to eliminate duplicates Z: 33 21.376 1.922 0.498 0.654 0.844 0.531 CA 1.348 33 residues pruned to eliminate duplicates Z: 31 22.306 1.938 0.454 0.665 0.933 0.567 CB 1.328 31 residues pruned to eliminate duplicates Z: 45 29.187 1.924 0.577 0.680 0.864 0.545 CB 1.423 45 residues pruned to eliminate duplicates Z: 31 23.937 1.939 0.586 0.688 0.867 0.500 CB 1.379 31 residues pruned to eliminate duplicates Z: 80 47.629 2.055 0.577 0.740 0.924 0.633 CB 1.443 80 residues pruned to eliminate duplicates Z: 46 31.138 1.990 0.440 0.790 0.933 0.667 CB 1.345 46 residues pruned to eliminate duplicates Z: 45 27.853 1.972 0.443 0.752 0.886 0.500 CB 1.329 45 residues pruned to eliminate duplicates Z: 67 45.259 2.015 0.691 0.720 0.955 0.515 CB 1.404 67 residues pruned to eliminate duplicates Z: 61 38.933 2.010 0.548 0.733 0.917 0.633 CB 1.428 38 residues pruned to eliminate duplicates Z: 16 19.313 2.018 0.174 0.926 1.000 0.800 CB 1.475 16 residues pruned to eliminate duplicates Z: 44 30.364 1.977 0.455 0.760 0.930 0.651 CB 1.373 44 residues pruned to eliminate duplicates Z: 67 42.900 2.038 0.616 0.732 0.939 0.500 CB 1.385 67 residues pruned to eliminate duplicates Z: 47 30.004 1.987 0.465 0.710 0.935 0.630 CB 1.344 47 residues pruned to eliminate duplicates Z: 38 35.431 2.027 0.623 0.822 0.919 0.568 CB 1.457 38 residues pruned to eliminate duplicates Z: 66 47.372 2.011 0.810 0.729 0.938 0.523 CB 1.399 66 residues pruned to eliminate duplicates Z: 67 45.557 2.030 0.781 0.736 0.909 0.621 CB 1.380 67 residues pruned to eliminate duplicates Z: 45 38.187 2.070 0.630 0.754 0.955 0.705 CB 1.426 20 residues pruned to eliminate duplicates Z: 18 27.057 1.978 0.749 0.856 1.000 0.471 CB 1.398 18 residues pruned to eliminate duplicates Z: 40 35.119 2.047 0.683 0.764 0.949 0.641 CB 1.362 40 residues pruned to eliminate duplicates Z: 6 3.237 1.624 0.193 0.492 1.000 0.600 CB 0.754 Z: 14 19.661 2.064 0.841 0.787 0.846 0.692 CB 1.318 14 residues pruned to eliminate duplicates Z: 111 51.443 2.073 0.666 0.593 0.918 0.618 CB 1.416 109 residues pruned to eliminate duplicates Z: 12 20.173 2.056 0.803 0.816 0.909 0.545 CB 1.371 12 residues pruned to eliminate duplicates Z: 21 31.284 2.164 1.022 0.725 0.900 0.650 CA 1.451 21 residues pruned to eliminate duplicates Z: 36 37.549 2.139 0.839 0.708 0.914 0.657 CB 1.460 36 residues pruned to eliminate duplicates Z: 22 25.206 2.122 0.798 0.657 0.905 0.667 CB 1.377 22 residues pruned to eliminate duplicates Z: 78 43.715 2.127 0.627 0.575 0.922 0.636 CB 1.452 78 residues pruned to eliminate duplicates Z: 21 28.434 2.136 0.840 0.701 0.900 0.700 CB 1.497 21 residues pruned to eliminate duplicates Z: 21 32.604 2.148 0.825 0.691 0.950 0.650 CB 1.644 21 residues pruned to eliminate duplicates Z: 24 26.674 2.025 0.921 0.624 0.913 0.609 CB 1.393 24 residues pruned to eliminate duplicates Z: 21 33.749 2.146 0.965 0.666 0.950 0.650 CA 1.615 21 residues pruned to eliminate duplicates Z: 22 28.225 2.105 0.762 0.660 0.905 0.667 CB 1.582 22 residues pruned to eliminate duplicates Z: 92 46.942 2.149 0.656 0.574 0.912 0.615 CB 1.412 92 residues pruned to eliminate duplicates Z: 34 30.961 2.026 0.663 0.761 0.970 0.545 CB 1.308 34 residues pruned to eliminate duplicates Z: 22 32.418 2.116 1.020 0.687 0.952 0.714 CB 1.464 22 residues pruned to eliminate duplicates Z: 35 34.141 2.125 0.796 0.700 0.941 0.765 CB 1.358 35 residues pruned to eliminate duplicates Z: 36 37.485 2.151 0.876 0.682 0.886 0.686 CA 1.499 36 residues pruned to eliminate duplicates Z: 35 35.035 2.162 0.706 0.689 0.912 0.706 CB 1.502 35 residues pruned to eliminate duplicates Z: 22 24.020 2.110 0.547 0.668 0.905 0.714 CB 1.519 22 residues pruned to eliminate duplicates Z: 72 47.325 2.155 0.757 0.594 0.944 0.634 CB 1.437 72 residues pruned to eliminate duplicates Z: 36 31.292 2.094 0.693 0.654 0.943 0.657 CB 1.371 36 residues pruned to eliminate duplicates Z: 16 11.743 1.979 0.429 0.618 0.800 0.600 CA 1.200 16 residues pruned to eliminate duplicates Z: 124 54.642 2.060 0.606 0.636 0.935 0.577 CB 1.402 111 residues pruned to eliminate duplicates Z: 12 18.587 2.028 0.567 0.897 1.000 0.909 CA 1.262 12 residues pruned to eliminate duplicates Z: 20 19.971 1.952 0.766 0.635 0.842 0.684 CB 1.390 20 residues pruned to eliminate duplicates Z: 46 33.473 2.098 0.600 0.626 0.933 0.667 CB 1.415 46 residues pruned to eliminate duplicates Z: 36 34.163 2.136 0.828 0.665 0.943 0.686 CB 1.346 36 residues pruned to eliminate duplicates Z: 17 20.087 2.007 0.776 0.672 0.938 0.750 CA 1.283 17 residues pruned to eliminate duplicates Z: 33 35.315 2.125 0.714 0.729 0.938 0.750 CB 1.487 33 residues pruned to eliminate duplicates Z: 24 24.437 1.978 0.744 0.648 0.913 0.652 CB 1.410 24 residues pruned to eliminate duplicates Z: 41 31.250 2.068 0.568 0.626 0.925 0.700 CB 1.463 41 residues pruned to eliminate duplicates Z: 26 22.569 2.009 0.664 0.622 0.880 0.640 CA 1.368 26 residues pruned to eliminate duplicates Z: 67 38.103 2.158 0.549 0.547 0.955 0.742 CB 1.404 67 residues pruned to eliminate duplicates Z: 77 43.906 2.148 0.599 0.596 0.961 0.737 CB 1.393 77 residues pruned to eliminate duplicates Z: 71 37.698 2.120 0.612 0.543 0.929 0.671 CB 1.361 71 residues pruned to eliminate duplicates Z: 24 22.453 1.924 0.826 0.615 0.870 0.609 CB 1.375 24 residues pruned to eliminate duplicates Z: 77 48.914 2.174 0.719 0.605 0.961 0.684 CB 1.415 77 residues pruned to eliminate duplicates Z: 76 46.660 2.143 0.698 0.593 0.960 0.680 CB 1.412 76 residues pruned to eliminate duplicates Z: 78 43.922 2.146 0.628 0.559 0.935 0.597 CB 1.446 78 residues pruned to eliminate duplicates Z: 107 54.591 2.095 0.699 0.636 0.962 0.613 CB 1.363 107 residues pruned to eliminate duplicates Z: 90 48.449 2.141 0.693 0.552 0.933 0.663 CB 1.444 90 residues pruned to eliminate duplicates Z: 77 48.193 2.167 0.706 0.589 0.947 0.697 CB 1.449 77 residues pruned to eliminate duplicates Z: 78 47.511 2.145 0.739 0.603 0.948 0.636 CB 1.389 78 residues pruned to eliminate duplicates Z: 56 42.383 2.146 0.738 0.584 0.982 0.691 CB 1.440 56 residues pruned to eliminate duplicates Z: 79 42.994 2.119 0.697 0.580 0.923 0.692 CB 1.358 79 residues pruned to eliminate duplicates Z: 46 33.372 2.155 0.608 0.513 0.956 0.711 CB 1.483 46 residues pruned to eliminate duplicates Z: 37 33.637 2.197 0.690 0.525 1.000 0.667 CB 1.473 37 residues pruned to eliminate duplicates Z: 71 42.944 2.140 0.675 0.551 0.957 0.600 CB 1.424 71 residues pruned to eliminate duplicates Z: 57 37.612 2.149 0.575 0.593 0.946 0.661 CB 1.436 57 residues pruned to eliminate duplicates Z: 57 42.812 2.159 0.694 0.577 1.000 0.661 CB 1.453 57 residues pruned to eliminate duplicates Z: 54 38.476 2.155 0.623 0.576 0.943 0.679 CB 1.488 54 residues pruned to eliminate duplicates Z: 57 39.974 2.154 0.630 0.586 0.964 0.625 CB 1.452 57 residues pruned to eliminate duplicates Z: 78 50.939 2.150 0.796 0.593 0.948 0.597 CB 1.450 78 residues pruned to eliminate duplicates Z: 77 48.178 2.145 0.756 0.579 0.934 0.684 CB 1.456 77 residues pruned to eliminate duplicates Z: 73 42.501 2.151 0.642 0.552 0.944 0.639 CB 1.427 73 residues pruned to eliminate duplicates Z: 121 63.214 2.100 0.730 0.664 0.942 0.558 CB 1.449 122 residues pruned to eliminate duplicates Z: 13 23.249 2.160 0.718 0.848 0.917 0.500 CA 1.464 13 residues pruned to eliminate duplicates Z: 79 46.860 2.162 0.697 0.610 0.923 0.679 CB 1.412 79 residues pruned to eliminate duplicates Z: 40 33.513 2.162 0.741 0.501 0.923 0.667 CB 1.543 40 residues pruned to eliminate duplicates Z: 61 41.370 2.085 0.851 0.558 0.967 0.700 CB 1.354 61 residues pruned to eliminate duplicates Z: 122 60.849 2.088 0.805 0.658 0.934 0.562 CB 1.357 122 residues pruned to eliminate duplicates Z: 76 52.044 2.172 0.838 0.610 0.947 0.560 CB 1.433 76 residues pruned to eliminate duplicates Z: 37 35.915 2.210 0.861 0.554 0.944 0.667 CB 1.463 37 residues pruned to eliminate duplicates Z: 58 44.182 2.140 0.824 0.591 0.947 0.684 CB 1.450 58 residues pruned to eliminate duplicates Z: 90 49.027 2.125 0.798 0.543 0.921 0.640 CB 1.415 90 residues pruned to eliminate duplicates Z: 37 36.836 2.190 0.848 0.567 0.972 0.583 CB 1.463 37 residues pruned to eliminate duplicates Z: 124 60.408 2.088 0.698 0.655 0.935 0.610 CB 1.423 124 residues pruned to eliminate duplicates Z: 75 42.274 2.134 0.747 0.555 0.878 0.622 CB 1.422 75 residues pruned to eliminate duplicates Z: 25 14.385 2.093 0.752 0.397 0.833 0.542 CB 1.072 25 residues pruned to eliminate duplicates Z: 79 47.962 2.111 0.783 0.589 0.936 0.679 CB 1.416 79 residues pruned to eliminate duplicates Z: 58 41.052 2.147 0.723 0.557 0.947 0.702 CB 1.468 58 residues pruned to eliminate duplicates Z: 29 31.546 2.189 0.791 0.587 0.964 0.536 CB 1.451 29 residues pruned to eliminate duplicates Z: 69 43.344 2.113 0.815 0.538 0.941 0.647 CB 1.403 69 residues pruned to eliminate duplicates Z: 73 46.330 2.160 0.744 0.583 0.944 0.528 CB 1.416 73 residues pruned to eliminate duplicates Z: 29 24.668 2.107 0.777 0.559 0.929 0.429 CB 1.266 29 residues pruned to eliminate duplicates Z: 54 37.025 2.164 0.745 0.564 0.943 0.604 CB 1.341 54 residues pruned to eliminate duplicates Z: 28 19.513 2.015 0.590 0.488 0.926 0.444 CB 1.281 28 residues pruned to eliminate duplicates Z: 16 16.877 2.232 0.640 0.581 0.867 0.467 CB 1.271 16 residues pruned to eliminate duplicates Z: 11 8.032 2.202 0.602 0.536 0.800 0.700 CB 0.869 11 residues pruned to eliminate duplicates Z: 15 13.697 2.126 0.660 0.634 0.929 0.429 CB 0.985 15 residues pruned to eliminate duplicates Z: 100 52.175 2.125 0.753 0.598 0.939 0.556 CB 1.365 100 residues pruned to eliminate duplicates Z: 54 37.108 2.182 0.713 0.541 0.962 0.604 CB 1.361 54 residues pruned to eliminate duplicates Z: 17 14.817 2.114 0.629 0.563 0.812 0.438 CB 1.245 17 residues pruned to eliminate duplicates Z: 72 46.054 2.179 0.761 0.566 0.915 0.620 CB 1.459 72 residues pruned to eliminate duplicates Z: 94 52.415 2.180 0.720 0.600 0.925 0.613 CB 1.425 94 residues pruned to eliminate duplicates Z: 72 46.324 2.181 0.723 0.579 0.930 0.549 CB 1.458 72 residues pruned to eliminate duplicates Z: 101 51.530 2.118 0.761 0.586 0.930 0.620 CB 1.368 101 residues pruned to eliminate duplicates Z: 70 45.358 2.176 0.837 0.579 0.899 0.623 CB 1.410 70 residues pruned to eliminate duplicates Z: 61 42.523 2.157 0.802 0.547 0.950 0.583 CB 1.420 61 residues pruned to eliminate duplicates Z: 51 39.403 2.214 0.784 0.531 0.960 0.580 CB 1.425 51 residues pruned to eliminate duplicates Z: 51 39.717 2.156 0.768 0.547 0.940 0.460 CB 1.497 51 residues pruned to eliminate duplicates Z: 73 46.515 2.162 0.759 0.581 0.958 0.583 CB 1.391 73 residues pruned to eliminate duplicates Z: 121 55.057 2.064 0.665 0.634 0.942 0.558 CB 1.370 121 residues pruned to eliminate duplicates Z: 18 10.240 1.813 0.483 0.306 0.882 0.471 CA 1.299 18 residues pruned to eliminate duplicates Z: 45 29.114 2.036 0.727 0.513 0.909 0.545 CB 1.356 45 residues pruned to eliminate duplicates Z: 15 7.682 1.890 0.409 0.346 0.786 0.429 CB 1.159 15 residues pruned to eliminate duplicates Z: 75 44.184 2.105 0.782 0.587 0.905 0.635 CB 1.392 75 residues pruned to eliminate duplicates Z: 9 10.960 1.939 0.673 0.432 0.875 0.625 CB 1.464 9 residues pruned to eliminate duplicates Z: 56 35.511 2.043 0.713 0.521 0.927 0.618 CB 1.445 56 residues pruned to eliminate duplicates Z: 98 46.275 2.061 0.599 0.601 0.928 0.649 CB 1.395 98 residues pruned to eliminate duplicates Z: 60 33.561 1.971 0.669 0.555 0.915 0.610 CB 1.375 60 residues pruned to eliminate duplicates Z: 24 23.036 1.903 0.515 0.719 1.000 0.739 CA 1.366 18 residues pruned to eliminate duplicates Z: 6 2.631 1.418 0.636 0.411 1.000 0.600 CB 0.557 6 residues pruned to eliminate duplicates Z: 15 16.495 1.978 0.821 0.562 0.929 0.500 CA 1.241 15 residues pruned to eliminate duplicates Z: 30 24.024 1.932 0.619 0.599 0.931 0.586 CA 1.393 31 residues pruned to eliminate duplicates Z: 19 19.729 1.766 0.454 0.883 1.000 0.667 CA 1.309 19 residues pruned to eliminate duplicates Z: 32 25.215 1.915 0.555 0.579 0.968 0.484 CA 1.457 33 residues pruned to eliminate duplicates Z: 13 15.080 1.888 0.263 0.928 1.000 0.750 CA 1.278 13 residues pruned to eliminate duplicates Z: 17 25.494 1.920 0.589 0.915 1.000 0.562 CB 1.476 17 residues pruned to eliminate duplicates Z: 28 21.383 1.885 0.611 0.600 0.926 0.407 CB 1.331 28 residues pruned to eliminate duplicates Z: 18 20.228 1.861 0.453 0.891 0.941 0.529 CB 1.386 18 residues pruned to eliminate duplicates Z: 23 22.909 1.821 0.665 0.740 0.955 0.455 CA 1.360 23 residues pruned to eliminate duplicates Z: 77 46.128 2.040 0.781 0.591 0.947 0.474 CB 1.408 77 residues pruned to eliminate duplicates Z: 20 16.716 1.785 0.535 0.774 0.895 0.368 CB 1.227 20 residues pruned to eliminate duplicates Z: 20 26.269 1.954 0.797 0.725 1.000 0.684 CA 1.401 20 residues pruned to eliminate duplicates Z: 26 23.889 1.922 0.722 0.575 0.960 0.280 CB 1.399 26 residues pruned to eliminate duplicates Z: 14 15.194 1.675 0.873 0.838 0.923 0.538 CB 1.087 14 residues pruned to eliminate duplicates Z: 18 23.994 1.836 0.811 0.948 0.941 0.412 CB 1.285 17 residues pruned to eliminate duplicates Z: 9 13.319 1.711 0.936 0.904 0.875 0.625 CB 1.158 10 residues pruned to eliminate duplicates Z: 18 23.956 1.819 0.815 0.907 0.941 0.176 CB 1.329 18 residues pruned to eliminate duplicates 386 residues left after pruning, divided into chains as follows: A: 33 B: 27 C: 157 D: 138 E: 31 CC for partial structure against native data = 41.07 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.402, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.454, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.581, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2356 peaks > 0.5 sigma used to seed fragment search Space for about 494 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 33.340 2.187 0.630 0.891 1.000 0.800 CA 1.502 B: 20 33.856 2.253 0.658 0.888 1.000 0.684 CA 1.498 20 residues pruned to eliminate duplicates C: 19 27.891 2.311 0.500 0.877 0.944 0.667 CA 1.458 19 residues pruned to eliminate duplicates D: 20 36.985 2.284 0.781 0.873 1.000 0.789 CA 1.519 21 residues pruned to eliminate duplicates E: 20 37.789 2.259 0.836 0.886 1.000 0.789 CA 1.508 20 residues pruned to eliminate duplicates F: 57 34.010 2.050 0.666 0.515 0.893 0.607 CB 1.468 G: 20 31.129 2.220 0.636 0.897 0.947 0.789 CA 1.486 20 residues pruned to eliminate duplicates H: 20 24.061 1.993 0.442 0.889 1.000 0.737 CB 1.383 I: 52 37.219 2.169 0.729 0.563 0.941 0.627 CB 1.388 38 residues pruned to eliminate duplicates J: 61 40.055 2.088 0.659 0.555 0.933 0.583 CB 1.516 K: 6 13.508 2.285 0.192 0.815 1.000 0.400 CA 1.687 L: 14 20.907 2.033 0.645 0.781 1.000 0.846 CB 1.354 14 residues pruned to eliminate duplicates M: 17 15.936 1.848 0.170 0.921 1.000 1.000 CA 1.296 N: 13 28.258 2.144 0.618 0.908 1.000 0.750 CB 1.670 15 residues pruned to eliminate duplicates O: 39 29.055 2.153 0.436 0.524 0.974 0.658 CB 1.529 39 residues pruned to eliminate duplicates P: 14 21.928 2.100 0.617 0.845 1.000 0.692 CA 1.332 14 residues pruned to eliminate duplicates Q: 58 42.184 2.150 0.772 0.575 0.930 0.614 CB 1.467 56 residues pruned to eliminate duplicates R: 21 36.547 2.182 0.829 0.901 1.000 0.650 CB 1.462 21 residues pruned to eliminate duplicates S: 20 30.201 2.219 0.579 0.903 1.000 0.789 CA 1.409 20 residues pruned to eliminate duplicates T: 15 19.703 2.029 0.122 0.937 1.000 0.857 CB 1.609 U: 59 43.435 2.140 0.729 0.574 0.948 0.603 CB 1.513 58 residues pruned to eliminate duplicates V: 14 22.281 1.953 0.810 0.797 0.923 0.692 CB 1.460 W: 21 22.617 1.920 0.422 0.893 0.950 0.750 CA 1.400 21 residues pruned to eliminate duplicates X: 18 21.055 1.995 0.276 0.881 1.000 0.824 CB 1.452 17 residues pruned to eliminate duplicates Y: 11 16.341 2.167 0.319 0.899 0.900 0.900 CA 1.435 11 residues pruned to eliminate duplicates Z: 12 17.603 1.896 0.523 0.841 1.000 0.818 CA 1.371 11 residues pruned to eliminate duplicates Z: 77 48.006 2.175 0.773 0.596 0.895 0.671 CB 1.456 72 residues pruned to eliminate duplicates Z: 18 23.673 1.930 0.398 0.931 1.000 0.471 CB 1.487 16 residues pruned to eliminate duplicates Z: 19 20.432 1.882 0.442 0.923 0.944 0.833 CA 1.321 Z: 13 17.656 2.014 0.207 0.870 1.000 0.833 CA 1.530 Z: 13 27.154 2.165 0.798 0.932 1.000 0.750 CB 1.407 13 residues pruned to eliminate duplicates Z: 20 32.695 2.258 0.821 0.898 0.895 0.632 CB 1.458 20 residues pruned to eliminate duplicates Z: 27 28.265 2.079 0.663 0.619 0.923 0.577 CB 1.552 27 residues pruned to eliminate duplicates Z: 19 19.859 2.057 0.296 0.862 0.889 0.444 CB 1.450 Z: 22 23.300 1.873 0.508 0.831 0.905 0.667 CB 1.495 21 residues pruned to eliminate duplicates Z: 25 22.547 2.071 0.797 0.654 0.833 0.375 CB 1.285 20 residues pruned to eliminate duplicates Z: 17 24.886 1.957 0.520 0.901 1.000 0.750 CB 1.493 18 residues pruned to eliminate duplicates Z: 19 44.416 2.344 1.078 0.916 0.944 0.611 CB 1.607 19 residues pruned to eliminate duplicates Z: 18 24.935 2.092 0.779 0.663 0.882 0.706 CA 1.584 19 residues pruned to eliminate duplicates Z: 20 39.012 2.268 1.043 0.899 0.947 0.526 CB 1.457 20 residues pruned to eliminate duplicates Z: 15 12.952 1.968 0.076 0.825 1.000 0.857 CA 1.233 15 residues pruned to eliminate duplicates Z: 13 22.562 2.092 0.345 0.920 1.000 1.000 CB 1.629 13 residues pruned to eliminate duplicates Z: 105 52.371 2.094 0.575 0.618 0.933 0.625 CB 1.494 89 residues pruned to eliminate duplicates Z: 14 22.258 1.937 0.814 0.864 0.923 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 18 20.676 1.937 0.241 0.914 1.000 0.882 CB 1.476 18 residues pruned to eliminate duplicates Z: 18 19.909 1.984 0.188 0.904 1.000 0.588 CB 1.459 18 residues pruned to eliminate duplicates Z: 18 19.960 1.958 0.359 0.912 0.941 0.765 CA 1.370 18 residues pruned to eliminate duplicates Z: 16 17.565 2.044 0.443 0.857 1.000 0.600 CB 1.132 16 residues pruned to eliminate duplicates Z: 13 16.832 1.938 0.491 0.824 0.917 0.917 CA 1.385 13 residues pruned to eliminate duplicates Z: 16 25.233 2.029 0.465 0.921 1.000 0.867 CB 1.543 16 residues pruned to eliminate duplicates Z: 13 25.767 2.041 0.810 0.861 1.000 0.750 CA 1.480 13 residues pruned to eliminate duplicates Z: 14 24.301 1.957 0.759 0.879 0.923 0.846 CA 1.539 14 residues pruned to eliminate duplicates Z: 13 19.231 2.116 0.357 0.908 1.000 0.667 CB 1.373 13 residues pruned to eliminate duplicates Z: 15 16.082 2.036 0.175 0.837 1.000 0.714 CA 1.344 15 residues pruned to eliminate duplicates Z: 13 24.116 2.108 0.582 0.848 1.000 0.667 CB 1.548 13 residues pruned to eliminate duplicates Z: 6 6.778 1.836 0.242 0.860 0.800 0.400 CB 1.221 6 residues pruned to eliminate duplicates Z: 22 23.962 2.074 0.714 0.642 0.857 0.571 CB 1.502 22 residues pruned to eliminate duplicates Z: 11 24.877 2.399 0.704 0.846 0.900 0.700 CB 1.588 11 residues pruned to eliminate duplicates Z: 57 37.842 2.151 0.649 0.568 0.929 0.661 CB 1.438 57 residues pruned to eliminate duplicates Z: 62 43.743 2.048 0.477 0.768 0.967 0.721 CA 1.510 44 residues pruned to eliminate duplicates Z: 16 21.580 2.044 0.830 0.750 0.867 0.600 CB 1.375 16 residues pruned to eliminate duplicates Z: 13 22.211 2.142 0.441 0.900 1.000 0.833 CA 1.483 13 residues pruned to eliminate duplicates Z: 14 20.328 2.108 0.620 0.853 0.923 0.615 CA 1.322 14 residues pruned to eliminate duplicates Z: 10 21.222 2.193 0.517 0.912 1.000 0.889 CB 1.507 10 residues pruned to eliminate duplicates Z: 13 22.099 2.142 0.728 0.842 0.917 0.583 CB 1.401 13 residues pruned to eliminate duplicates Z: 12 22.602 2.037 0.550 0.908 1.000 0.909 CA 1.533 12 residues pruned to eliminate duplicates Z: 16 21.000 2.058 0.736 0.908 1.000 0.867 CA 1.078 Z: 20 20.482 1.934 0.352 0.892 0.947 0.737 CB 1.364 20 residues pruned to eliminate duplicates Z: 15 17.658 1.940 0.779 0.853 0.857 0.643 CB 1.179 15 residues pruned to eliminate duplicates Z: 37 30.289 2.009 0.661 0.645 0.917 0.694 CB 1.441 37 residues pruned to eliminate duplicates Z: 73 42.122 2.107 0.657 0.563 0.931 0.653 CB 1.438 73 residues pruned to eliminate duplicates Z: 12 23.617 2.151 0.920 0.844 0.909 0.364 CB 1.411 12 residues pruned to eliminate duplicates Z: 7 5.701 1.721 0.068 0.690 1.000 0.667 CA 1.065 7 residues pruned to eliminate duplicates Z: 11 19.298 2.061 0.615 0.846 0.900 0.800 CB 1.513 11 residues pruned to eliminate duplicates Z: 103 53.707 2.066 0.715 0.656 0.931 0.559 CB 1.394 92 residues pruned to eliminate duplicates Z: 7 6.391 1.886 0.809 0.687 1.000 0.667 CB 0.644 Z: 63 46.185 2.082 0.598 0.764 0.952 0.710 CB 1.466 64 residues pruned to eliminate duplicates Z: 13 24.067 2.081 0.486 0.918 1.000 1.000 CB 1.583 13 residues pruned to eliminate duplicates Z: 13 15.039 2.105 0.076 0.799 1.000 0.833 CA 1.476 13 residues pruned to eliminate duplicates Z: 15 20.208 2.005 0.546 0.828 1.000 0.786 CA 1.313 15 residues pruned to eliminate duplicates Z: 13 16.758 2.041 0.100 0.926 1.000 1.000 CA 1.512 13 residues pruned to eliminate duplicates Z: 20 38.381 2.233 0.935 0.901 1.000 0.737 CB 1.454 20 residues pruned to eliminate duplicates Z: 14 27.992 1.980 0.776 0.914 1.000 1.000 CA 1.562 14 residues pruned to eliminate duplicates Z: 15 5.750 1.734 0.254 0.429 0.786 0.571 CB 0.968 Z: 17 23.157 1.971 0.725 0.909 0.938 0.750 CA 1.289 17 residues pruned to eliminate duplicates Z: 19 27.642 1.840 1.136 0.877 1.000 0.389 CA 1.204 18 residues pruned to eliminate duplicates Z: 20 21.080 1.969 0.465 0.882 0.947 0.632 CB 1.281 20 residues pruned to eliminate duplicates Z: 109 54.991 2.109 0.570 0.638 0.954 0.667 CB 1.474 109 residues pruned to eliminate duplicates Z: 8 8.791 1.999 0.222 0.820 1.000 0.857 CB 1.031 8 residues pruned to eliminate duplicates Z: 19 18.096 1.895 0.192 0.914 0.944 0.500 CB 1.414 19 residues pruned to eliminate duplicates Z: 17 32.177 2.028 0.881 0.929 1.000 0.688 CB 1.475 19 residues pruned to eliminate duplicates Z: 13 19.014 2.074 0.570 0.840 0.917 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 19 36.854 2.316 0.866 0.907 0.944 0.611 CB 1.513 19 residues pruned to eliminate duplicates Z: 18 27.965 1.916 0.739 0.919 1.000 0.529 CB 1.434 18 residues pruned to eliminate duplicates Z: 19 20.275 2.016 0.236 0.884 1.000 0.778 CB 1.386 19 residues pruned to eliminate duplicates Z: 16 18.329 1.817 0.336 0.935 1.000 0.867 CB 1.359 16 residues pruned to eliminate duplicates Z: 13 28.488 2.175 0.804 0.918 1.000 0.583 CB 1.478 13 residues pruned to eliminate duplicates Z: 15 18.771 1.987 0.358 0.782 1.000 0.714 CA 1.450 15 residues pruned to eliminate duplicates Z: 60 37.843 2.073 0.614 0.529 0.966 0.695 CB 1.481 60 residues pruned to eliminate duplicates Z: 23 16.915 1.736 0.228 0.878 0.955 0.636 CA 1.286 23 residues pruned to eliminate duplicates Z: 17 28.665 2.054 0.708 0.902 1.000 0.438 CB 1.456 17 residues pruned to eliminate duplicates Z: 14 17.595 1.985 0.401 0.898 0.923 0.692 CA 1.360 14 residues pruned to eliminate duplicates Z: 59 27.947 1.953 0.460 0.481 0.914 0.724 CB 1.435 59 residues pruned to eliminate duplicates Z: 12 20.974 2.031 0.852 0.867 1.000 0.636 CA 1.229 12 residues pruned to eliminate duplicates Z: 18 19.464 1.985 0.203 0.873 1.000 0.882 CB 1.440 18 residues pruned to eliminate duplicates Z: 13 16.289 2.092 0.282 0.813 0.833 0.500 CB 1.603 13 residues pruned to eliminate duplicates Z: 12 18.102 2.084 0.302 0.878 1.000 0.727 CA 1.460 12 residues pruned to eliminate duplicates Z: 12 18.347 1.960 0.859 0.840 0.909 0.818 CB 1.246 12 residues pruned to eliminate duplicates Z: 18 24.213 1.919 0.891 0.898 0.941 0.765 CA 1.230 18 residues pruned to eliminate duplicates Z: 9 3.927 1.792 0.071 0.454 0.875 0.500 CB 0.867 9 residues pruned to eliminate duplicates Z: 8 15.228 2.148 0.365 0.903 0.857 0.571 CA 1.632 8 residues pruned to eliminate duplicates Z: 12 18.504 2.028 0.455 0.926 1.000 0.818 CB 1.326 12 residues pruned to eliminate duplicates Z: 15 19.075 2.085 0.750 0.881 0.929 0.857 CA 1.089 15 residues pruned to eliminate duplicates Z: 14 20.296 2.010 0.607 0.801 1.000 0.923 CA 1.340 14 residues pruned to eliminate duplicates Z: 13 21.742 1.985 0.458 0.909 1.000 0.500 CB 1.539 13 residues pruned to eliminate duplicates Z: 18 22.504 1.924 1.015 0.842 0.882 0.529 CA 1.188 18 residues pruned to eliminate duplicates Z: 7 6.498 1.518 0.074 0.860 1.000 0.833 CB 1.196 7 residues pruned to eliminate duplicates Z: 12 19.880 2.254 0.331 0.837 1.000 0.818 CA 1.495 12 residues pruned to eliminate duplicates Z: 25 19.903 1.996 0.522 0.692 0.958 0.792 CB 1.171 25 residues pruned to eliminate duplicates Z: 17 24.751 2.028 0.565 0.935 0.938 0.625 CB 1.450 17 residues pruned to eliminate duplicates Z: 18 24.029 1.944 0.859 0.871 0.941 0.647 CA 1.250 18 residues pruned to eliminate duplicates Z: 19 22.231 1.835 0.765 0.864 1.000 0.444 CA 1.186 19 residues pruned to eliminate duplicates Z: 27 37.059 2.240 0.717 0.718 1.000 0.692 CA 1.552 20 residues pruned to eliminate duplicates Z: 18 17.202 1.864 0.123 0.930 1.000 1.000 CA 1.394 18 residues pruned to eliminate duplicates Z: 17 25.343 1.998 0.800 0.911 0.938 0.750 CA 1.332 17 residues pruned to eliminate duplicates Z: 12 11.306 1.944 0.232 0.797 0.909 0.636 CB 1.207 12 residues pruned to eliminate duplicates Z: 25 22.654 1.934 0.619 0.687 0.917 0.375 CA 1.358 25 residues pruned to eliminate duplicates Z: 8 9.693 1.918 0.188 0.765 1.000 0.857 CB 1.271 8 residues pruned to eliminate duplicates Z: 13 18.319 2.045 0.507 0.921 1.000 0.833 CB 1.208 13 residues pruned to eliminate duplicates Z: 6 5.396 1.754 0.574 0.387 1.000 0.600 CB 0.985 6 residues pruned to eliminate duplicates Z: 14 19.501 1.867 0.511 0.858 1.000 0.846 CA 1.412 14 residues pruned to eliminate duplicates Z: 13 14.435 1.778 0.377 0.887 1.000 0.833 CB 1.228 13 residues pruned to eliminate duplicates Z: 13 15.878 1.874 0.833 0.910 0.833 0.750 CB 1.135 13 residues pruned to eliminate duplicates Z: 13 25.846 2.180 0.713 0.866 1.000 0.417 CB 1.462 13 residues pruned to eliminate duplicates Z: 19 36.137 2.310 0.663 0.917 1.000 0.889 CB 1.565 19 residues pruned to eliminate duplicates Z: 48 31.169 2.006 0.553 0.630 0.894 0.681 CB 1.445 48 residues pruned to eliminate duplicates Z: 18 24.600 1.934 0.542 0.918 1.000 0.882 CB 1.411 18 residues pruned to eliminate duplicates Z: 14 14.141 1.888 0.551 0.772 0.923 0.462 CA 1.141 14 residues pruned to eliminate duplicates Z: 12 16.290 2.013 0.322 0.903 1.000 0.909 CB 1.316 12 residues pruned to eliminate duplicates Z: 14 19.310 2.085 0.656 0.888 1.000 0.846 CA 1.118 14 residues pruned to eliminate duplicates Z: 20 23.789 2.016 0.432 0.902 1.000 0.737 CB 1.348 20 residues pruned to eliminate duplicates Z: 61 38.948 1.986 0.457 0.759 0.967 0.533 CB 1.428 61 residues pruned to eliminate duplicates Z: 19 30.172 2.303 0.378 0.916 1.000 0.833 CA 1.583 19 residues pruned to eliminate duplicates Z: 18 21.312 1.960 0.536 0.915 0.882 0.412 CB 1.375 18 residues pruned to eliminate duplicates Z: 64 41.981 2.045 0.603 0.733 0.905 0.460 CB 1.447 64 residues pruned to eliminate duplicates Z: 6 8.287 2.027 0.826 0.817 0.600 0.600 CB 1.267 6 residues pruned to eliminate duplicates Z: 25 20.182 2.030 0.710 0.525 0.958 0.333 CB 1.208 26 residues pruned to eliminate duplicates Z: 52 33.821 2.087 0.733 0.543 0.882 0.569 CB 1.423 52 residues pruned to eliminate duplicates Z: 36 28.902 2.108 0.461 0.757 0.886 0.657 CB 1.425 36 residues pruned to eliminate duplicates Z: 12 27.528 2.269 0.898 0.869 1.000 0.455 CB 1.407 12 residues pruned to eliminate duplicates Z: 19 19.995 1.896 0.459 0.878 0.944 0.611 CB 1.309 19 residues pruned to eliminate duplicates Z: 11 13.117 1.878 0.348 0.901 1.000 0.900 CA 1.169 11 residues pruned to eliminate duplicates Z: 18 21.262 1.924 0.328 0.934 1.000 0.882 CB 1.407 18 residues pruned to eliminate duplicates Z: 42 36.980 2.136 0.580 0.763 0.927 0.683 CB 1.462 42 residues pruned to eliminate duplicates Z: 17 21.144 2.035 0.868 0.873 0.875 0.625 CB 1.157 17 residues pruned to eliminate duplicates Z: 28 34.270 2.191 0.597 0.732 1.000 0.815 CA 1.530 27 residues pruned to eliminate duplicates Z: 9 16.999 2.011 0.669 0.914 0.875 0.625 CA 1.448 9 residues pruned to eliminate duplicates Z: 17 24.041 2.047 0.430 0.930 1.000 0.812 CB 1.436 17 residues pruned to eliminate duplicates Z: 15 18.185 2.069 0.509 0.888 1.000 0.857 CA 1.121 15 residues pruned to eliminate duplicates Z: 18 27.525 1.963 0.679 0.927 1.000 0.765 CB 1.419 18 residues pruned to eliminate duplicates Z: 13 15.269 1.997 0.279 0.903 1.000 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 14 26.708 1.980 0.753 0.915 1.000 0.846 CB 1.508 14 residues pruned to eliminate duplicates Z: 17 25.201 1.992 1.178 0.894 0.938 0.562 CB 1.111 17 residues pruned to eliminate duplicates Z: 13 22.442 1.980 0.755 0.910 1.000 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 48 39.162 2.134 0.517 0.745 0.936 0.596 CB 1.513 48 residues pruned to eliminate duplicates Z: 23 20.122 1.903 0.425 0.754 0.955 0.727 CB 1.322 23 residues pruned to eliminate duplicates Z: 21 19.996 1.813 0.769 0.866 0.900 0.450 CB 1.133 21 residues pruned to eliminate duplicates Z: 12 25.606 2.134 0.579 0.899 1.000 0.636 CA 1.638 12 residues pruned to eliminate duplicates Z: 18 27.343 1.951 0.886 0.893 1.000 0.765 CA 1.294 18 residues pruned to eliminate duplicates Z: 20 31.849 2.212 0.822 0.882 0.947 0.526 CB 1.385 20 residues pruned to eliminate duplicates Z: 13 20.248 2.018 0.451 0.871 1.000 0.833 CA 1.457 13 residues pruned to eliminate duplicates Z: 21 22.626 2.097 0.247 0.757 0.950 0.750 CA 1.620 21 residues pruned to eliminate duplicates Z: 44 26.378 1.959 0.466 0.708 0.884 0.651 CB 1.312 44 residues pruned to eliminate duplicates Z: 19 19.067 2.008 0.241 0.838 0.944 0.667 CB 1.428 19 residues pruned to eliminate duplicates Z: 59 46.471 2.072 0.646 0.767 0.966 0.638 CB 1.463 60 residues pruned to eliminate duplicates Z: 19 9.175 1.839 0.351 0.266 0.833 0.389 CA 1.364 19 residues pruned to eliminate duplicates Z: 14 22.765 1.977 0.650 0.874 1.000 0.538 CB 1.409 14 residues pruned to eliminate duplicates Z: 7 10.506 2.069 0.237 0.791 1.000 0.833 CB 1.297 7 residues pruned to eliminate duplicates Z: 13 24.578 2.068 0.603 0.849 1.000 0.750 CA 1.587 13 residues pruned to eliminate duplicates Z: 24 25.582 1.945 0.518 0.806 1.000 0.870 CB 1.384 21 residues pruned to eliminate duplicates Z: 14 26.698 1.978 0.815 0.902 1.000 0.538 CB 1.471 14 residues pruned to eliminate duplicates Z: 22 23.235 1.852 0.404 0.835 1.000 0.714 CB 1.461 22 residues pruned to eliminate duplicates Z: 6 2.615 1.607 0.880 0.627 0.800 0.600 CB 0.429 Z: 13 20.504 2.061 0.412 0.846 1.000 0.750 CA 1.511 13 residues pruned to eliminate duplicates Z: 22 25.446 2.023 0.609 0.675 0.952 0.762 CA 1.525 22 residues pruned to eliminate duplicates Z: 6 13.889 2.186 0.680 0.764 1.000 0.600 CB 1.339 7 residues pruned to eliminate duplicates Z: 12 17.892 2.109 0.209 0.867 1.000 0.909 CB 1.548 12 residues pruned to eliminate duplicates Z: 17 22.375 1.900 0.487 0.933 1.000 0.938 CA 1.381 18 residues pruned to eliminate duplicates Z: 7 5.156 1.994 0.716 0.447 0.833 0.500 CB 0.779 7 residues pruned to eliminate duplicates Z: 14 17.543 1.685 0.737 0.906 0.923 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 11 17.357 1.995 0.383 0.924 1.000 0.600 CA 1.397 11 residues pruned to eliminate duplicates Z: 17 22.099 1.976 0.765 0.908 0.812 0.750 CA 1.385 17 residues pruned to eliminate duplicates Z: 13 25.610 2.113 0.568 0.915 1.000 1.000 CB 1.577 13 residues pruned to eliminate duplicates Z: 12 20.351 2.060 0.537 0.928 1.000 0.909 CB 1.357 12 residues pruned to eliminate duplicates Z: 18 26.036 1.925 0.691 0.918 1.000 0.529 CB 1.369 18 residues pruned to eliminate duplicates Z: 15 12.723 1.734 0.990 0.889 0.714 0.429 CB 0.994 15 residues pruned to eliminate duplicates Z: 10 10.794 1.952 0.525 0.431 1.000 0.667 CA 1.299 10 residues pruned to eliminate duplicates Z: 28 32.829 2.141 0.692 0.729 0.963 0.852 CA 1.474 28 residues pruned to eliminate duplicates Z: 26 36.203 2.261 0.692 0.746 0.960 0.760 CB 1.582 26 residues pruned to eliminate duplicates Z: 61 45.907 2.060 0.591 0.774 0.933 0.533 CB 1.521 61 residues pruned to eliminate duplicates Z: 15 20.111 2.093 0.641 0.888 1.000 0.714 CB 1.127 15 residues pruned to eliminate duplicates Z: 13 23.962 2.050 0.796 0.840 1.000 0.750 CA 1.402 13 residues pruned to eliminate duplicates Z: 117 49.723 2.008 0.580 0.598 0.931 0.560 CB 1.423 117 residues pruned to eliminate duplicates Z: 20 22.686 1.973 0.598 0.883 0.947 0.421 CB 1.260 20 residues pruned to eliminate duplicates Z: 17 26.969 1.994 0.849 0.915 1.000 0.625 CA 1.293 17 residues pruned to eliminate duplicates Z: 13 26.450 2.104 0.674 0.915 1.000 0.667 CB 1.532 13 residues pruned to eliminate duplicates Z: 13 21.598 2.169 0.617 0.858 0.917 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 20 22.724 1.998 0.614 0.910 0.842 0.632 CB 1.361 20 residues pruned to eliminate duplicates Z: 21 18.344 1.908 0.590 0.828 0.800 0.500 CB 1.273 21 residues pruned to eliminate duplicates Z: 16 16.884 1.806 0.486 0.923 1.000 0.533 CB 1.142 16 residues pruned to eliminate duplicates Z: 18 20.366 2.091 0.330 0.884 0.941 0.706 CB 1.364 18 residues pruned to eliminate duplicates Z: 22 23.955 2.020 0.879 0.732 0.952 0.810 CB 1.174 22 residues pruned to eliminate duplicates Z: 12 14.760 1.975 0.214 0.937 1.000 1.000 CB 1.292 12 residues pruned to eliminate duplicates Z: 17 20.189 1.917 0.226 0.903 1.000 0.812 CB 1.531 17 residues pruned to eliminate duplicates Z: 20 27.114 2.174 0.409 0.898 1.000 0.895 CA 1.452 20 residues pruned to eliminate duplicates Z: 13 12.857 1.868 0.669 0.503 0.917 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 32 26.420 1.950 0.753 0.628 0.935 0.613 CB 1.316 31 residues pruned to eliminate duplicates Z: 17 19.181 1.999 0.100 0.936 1.000 0.750 CB 1.518 17 residues pruned to eliminate duplicates Z: 38 24.936 2.054 0.463 0.543 0.892 0.622 CB 1.466 38 residues pruned to eliminate duplicates Z: 13 16.881 1.984 0.442 0.912 0.917 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 6 6.804 1.781 0.271 0.742 0.800 0.400 CA 1.354 6 residues pruned to eliminate duplicates Z: 13 10.750 1.822 0.044 0.876 1.000 0.917 CA 1.185 13 residues pruned to eliminate duplicates Z: 13 16.956 1.975 0.464 0.923 1.000 0.917 CB 1.190 13 residues pruned to eliminate duplicates Z: 10 7.081 1.965 0.401 0.464 0.889 0.556 CB 1.001 10 residues pruned to eliminate duplicates Z: 12 9.188 1.999 0.567 0.365 0.818 0.636 CB 1.250 12 residues pruned to eliminate duplicates Z: 8 9.502 1.910 1.067 0.542 0.857 0.429 CB 1.018 8 residues pruned to eliminate duplicates Z: 19 28.565 1.890 0.953 0.882 1.000 0.389 CA 1.320 18 residues pruned to eliminate duplicates Z: 16 15.189 2.073 0.519 0.623 0.933 0.600 CB 1.189 16 residues pruned to eliminate duplicates Z: 38 30.172 2.158 0.503 0.545 0.973 0.595 CB 1.504 38 residues pruned to eliminate duplicates Z: 7 5.431 1.511 0.213 0.830 1.000 0.667 CB 0.910 7 residues pruned to eliminate duplicates Z: 98 45.421 2.056 0.528 0.586 0.948 0.557 CB 1.425 98 residues pruned to eliminate duplicates Z: 31 27.992 1.977 0.822 0.586 0.867 0.667 CA 1.507 31 residues pruned to eliminate duplicates Z: 17 13.194 1.843 -0.020 0.944 1.000 1.000 CA 1.264 17 residues pruned to eliminate duplicates Z: 20 33.806 2.219 0.790 0.900 0.947 0.684 CB 1.472 20 residues pruned to eliminate duplicates Z: 13 15.203 2.024 0.359 0.923 0.917 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 20 19.680 1.973 0.258 0.890 1.000 0.737 CB 1.308 20 residues pruned to eliminate duplicates Z: 17 23.069 1.898 0.586 0.915 1.000 0.500 CB 1.354 17 residues pruned to eliminate duplicates Z: 14 16.237 2.035 0.819 0.859 0.923 0.692 CA 0.970 14 residues pruned to eliminate duplicates Z: 20 25.965 1.975 0.710 0.895 0.947 0.474 CB 1.335 20 residues pruned to eliminate duplicates Z: 12 18.092 2.079 0.507 0.885 1.000 0.909 CB 1.257 12 residues pruned to eliminate duplicates Z: 13 21.043 2.075 0.545 0.889 1.000 0.833 CA 1.365 13 residues pruned to eliminate duplicates Z: 53 35.379 2.047 0.559 0.703 0.904 0.692 CB 1.414 53 residues pruned to eliminate duplicates Z: 20 25.842 2.178 0.654 0.915 0.842 0.684 CB 1.381 20 residues pruned to eliminate duplicates Z: 22 31.016 2.063 0.914 0.695 0.952 0.714 CB 1.506 22 residues pruned to eliminate duplicates Z: 18 26.304 1.869 0.788 0.914 1.000 0.529 CB 1.350 18 residues pruned to eliminate duplicates Z: 12 18.052 1.992 0.346 0.936 1.000 0.545 CB 1.414 12 residues pruned to eliminate duplicates Z: 20 42.734 2.224 1.050 0.899 1.000 0.737 CA 1.537 20 residues pruned to eliminate duplicates Z: 17 22.780 1.948 0.879 0.865 1.000 0.625 CA 1.140 17 residues pruned to eliminate duplicates Z: 59 46.376 2.070 0.624 0.767 0.966 0.517 CB 1.481 60 residues pruned to eliminate duplicates Z: 9 8.445 1.708 0.539 0.876 0.875 0.750 CB 0.944 9 residues pruned to eliminate duplicates Z: 10 5.112 1.585 0.384 0.507 0.778 0.667 CB 0.992 Z: 67 39.880 2.146 0.535 0.561 0.955 0.697 CB 1.471 67 residues pruned to eliminate duplicates Z: 11 25.870 2.198 1.013 0.910 0.900 0.600 CB 1.456 11 residues pruned to eliminate duplicates Z: 15 16.256 1.966 0.310 0.851 0.857 0.714 CB 1.457 15 residues pruned to eliminate duplicates Z: 13 25.912 2.096 0.808 0.895 1.000 0.667 CB 1.415 13 residues pruned to eliminate duplicates Z: 18 21.400 1.858 0.595 0.920 1.000 0.941 CA 1.233 18 residues pruned to eliminate duplicates Z: 13 16.557 1.917 0.563 0.911 0.917 0.750 CA 1.233 12 residues pruned to eliminate duplicates Z: 14 14.507 2.087 0.367 0.558 0.846 0.692 CB 1.576 14 residues pruned to eliminate duplicates Z: 109 57.311 2.078 0.602 0.695 0.935 0.611 CB 1.483 109 residues pruned to eliminate duplicates Z: 17 16.546 1.853 0.300 0.916 1.000 0.875 CB 1.213 17 residues pruned to eliminate duplicates Z: 8 9.493 1.829 0.947 0.531 0.857 0.714 CB 1.140 8 residues pruned to eliminate duplicates Z: 18 19.485 1.911 1.029 0.871 0.882 0.706 CA 1.008 18 residues pruned to eliminate duplicates Z: 6 6.082 1.843 -0.229 0.751 1.000 0.800 CB 1.529 Z: 21 20.410 1.868 0.234 0.902 1.000 0.750 CB 1.412 21 residues pruned to eliminate duplicates Z: 15 19.835 1.845 0.717 0.891 1.000 0.857 CA 1.203 15 residues pruned to eliminate duplicates Z: 13 18.789 1.919 0.408 0.904 1.000 0.833 CA 1.431 13 residues pruned to eliminate duplicates Z: 69 35.639 2.003 0.593 0.535 0.897 0.618 CB 1.459 69 residues pruned to eliminate duplicates Z: 6 7.939 1.937 0.309 0.704 1.000 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 10 12.262 2.064 0.903 0.659 0.778 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 13 23.986 2.148 0.887 0.909 1.000 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 6 7.643 1.898 0.047 0.847 1.000 1.000 CB 1.278 6 residues pruned to eliminate duplicates Z: 12 21.056 2.145 0.898 0.801 0.909 0.364 CB 1.319 12 residues pruned to eliminate duplicates Z: 9 9.063 1.890 0.438 0.504 0.875 0.500 CA 1.341 9 residues pruned to eliminate duplicates Z: 9 12.299 1.785 0.863 0.561 1.000 0.750 CA 1.233 Z: 18 29.741 1.992 0.939 0.899 0.941 0.471 CB 1.419 18 residues pruned to eliminate duplicates Z: 8 10.761 1.955 0.447 0.909 0.857 0.857 CB 1.190 8 residues pruned to eliminate duplicates Z: 19 17.060 2.062 0.481 0.432 1.000 0.667 CB 1.413 19 residues pruned to eliminate duplicates Z: 20 26.374 1.973 0.665 0.928 1.000 0.368 CB 1.291 20 residues pruned to eliminate duplicates Z: 15 10.639 2.073 0.586 0.566 0.786 0.357 CB 1.033 15 residues pruned to eliminate duplicates Z: 18 24.225 1.926 0.824 0.911 0.941 0.765 CA 1.260 18 residues pruned to eliminate duplicates Z: 13 15.409 2.007 0.419 0.786 0.917 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 19 4.723 1.806 0.462 0.273 0.556 0.333 CB 0.982 39 residues pruned to eliminate duplicates Z: 14 15.400 1.963 0.108 0.776 1.000 0.846 CB 1.539 14 residues pruned to eliminate duplicates Z: 9 12.418 2.015 1.190 0.487 0.875 0.750 CB 1.152 9 residues pruned to eliminate duplicates Z: 10 13.819 2.018 0.524 0.820 0.889 0.778 CB 1.277 10 residues pruned to eliminate duplicates Z: 20 21.996 1.973 0.384 0.888 1.000 0.684 CB 1.331 20 residues pruned to eliminate duplicates Z: 6 8.259 1.848 0.176 0.792 1.000 0.800 CB 1.315 6 residues pruned to eliminate duplicates Z: 8 10.895 1.545 1.044 0.755 1.000 0.857 CA 1.039 8 residues pruned to eliminate duplicates Z: 16 15.141 1.989 -0.109 0.929 1.000 1.000 CB 1.543 16 residues pruned to eliminate duplicates Z: 11 12.493 1.950 0.252 0.874 1.000 0.900 CB 1.178 11 residues pruned to eliminate duplicates Z: 21 22.442 1.867 0.610 0.884 0.950 0.400 CB 1.270 21 residues pruned to eliminate duplicates Z: 58 37.520 2.091 0.624 0.574 0.947 0.702 CB 1.438 58 residues pruned to eliminate duplicates Z: 17 23.143 2.076 0.951 0.654 0.750 0.438 CB 1.650 17 residues pruned to eliminate duplicates Z: 18 19.057 2.044 0.964 0.754 0.824 0.529 CB 1.115 18 residues pruned to eliminate duplicates Z: 14 17.253 2.040 0.784 0.891 1.000 0.692 CB 0.945 14 residues pruned to eliminate duplicates Z: 13 17.530 1.927 0.595 0.917 0.917 0.833 CB 1.267 13 residues pruned to eliminate duplicates Z: 15 16.460 2.014 0.489 0.527 1.000 0.500 CB 1.428 15 residues pruned to eliminate duplicates Z: 15 20.195 1.984 0.356 0.844 1.000 0.786 CA 1.493 15 residues pruned to eliminate duplicates Z: 8 6.556 1.585 0.402 0.763 0.857 0.714 CB 1.030 8 residues pruned to eliminate duplicates Z: 13 19.470 1.940 0.784 0.832 0.833 0.333 CA 1.464 13 residues pruned to eliminate duplicates Z: 43 30.356 2.014 0.577 0.578 0.952 0.667 CB 1.437 43 residues pruned to eliminate duplicates Z: 51 32.151 2.061 0.724 0.557 0.880 0.500 CB 1.376 51 residues pruned to eliminate duplicates Z: 17 28.338 2.011 0.911 0.919 0.938 0.625 CA 1.386 17 residues pruned to eliminate duplicates Z: 18 19.686 1.892 0.537 0.909 1.000 0.882 CA 1.166 18 residues pruned to eliminate duplicates Z: 16 19.242 1.886 0.654 0.889 0.867 0.333 CB 1.323 16 residues pruned to eliminate duplicates Z: 19 17.524 1.855 0.644 0.817 0.833 0.389 CB 1.234 19 residues pruned to eliminate duplicates Z: 67 36.971 1.968 0.591 0.682 0.894 0.485 CB 1.376 67 residues pruned to eliminate duplicates Z: 17 19.750 2.029 0.739 0.865 0.875 0.562 CB 1.172 17 residues pruned to eliminate duplicates Z: 18 10.702 1.792 0.598 0.582 0.824 0.471 CB 1.018 18 residues pruned to eliminate duplicates Z: 17 16.477 1.822 0.889 0.813 0.750 0.312 CB 1.215 17 residues pruned to eliminate duplicates Z: 13 29.515 2.150 0.890 0.926 1.000 0.583 CB 1.470 13 residues pruned to eliminate duplicates Z: 21 31.670 2.233 0.624 0.827 0.950 0.700 CA 1.549 21 residues pruned to eliminate duplicates Z: 9 7.049 1.689 0.470 0.383 0.875 0.625 N 1.299 9 residues pruned to eliminate duplicates Z: 18 19.159 1.900 0.162 0.881 1.000 0.765 CB 1.524 18 residues pruned to eliminate duplicates Z: 64 45.119 2.072 0.669 0.755 0.937 0.540 CB 1.399 64 residues pruned to eliminate duplicates Z: 17 17.408 2.004 0.093 0.913 1.000 0.875 CB 1.407 17 residues pruned to eliminate duplicates Z: 17 18.159 1.892 0.466 0.884 0.938 0.438 CB 1.261 17 residues pruned to eliminate duplicates Z: 17 28.138 2.002 0.916 0.927 0.938 0.562 CB 1.371 17 residues pruned to eliminate duplicates Z: 6 2.087 1.363 0.555 0.457 0.600 0.400 CA 0.767 Z: 75 49.816 2.195 0.703 0.602 0.932 0.649 CB 1.508 75 residues pruned to eliminate duplicates Z: 8 4.720 1.824 0.642 0.396 1.000 0.571 CB 0.665 8 residues pruned to eliminate duplicates Z: 9 14.196 1.772 0.552 0.899 1.000 0.875 CA 1.305 9 residues pruned to eliminate duplicates Z: 23 13.794 1.972 0.667 0.517 0.773 0.364 CB 1.138 23 residues pruned to eliminate duplicates Z: 6 2.584 1.618 -0.322 0.542 1.000 1.000 CB 1.012 6 residues pruned to eliminate duplicates Z: 59 34.705 2.030 0.620 0.562 0.897 0.603 CB 1.456 59 residues pruned to eliminate duplicates Z: 18 22.979 1.939 0.516 0.925 0.941 0.765 CB 1.414 18 residues pruned to eliminate duplicates Z: 17 18.764 2.025 0.385 0.694 0.938 0.688 CB 1.494 17 residues pruned to eliminate duplicates Z: 24 24.608 2.044 0.857 0.723 0.957 0.739 CA 1.155 24 residues pruned to eliminate duplicates Z: 7 4.662 1.845 -0.183 0.670 0.833 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 6 5.803 1.666 0.036 0.788 1.000 1.000 CB 1.167 Z: 14 18.977 1.926 0.402 0.881 1.000 0.923 CB 1.410 14 residues pruned to eliminate duplicates Z: 25 17.498 2.086 0.456 0.570 0.750 0.500 CB 1.466 25 residues pruned to eliminate duplicates Z: 59 39.810 2.132 0.630 0.574 0.948 0.690 CB 1.478 59 residues pruned to eliminate duplicates Z: 11 16.355 2.097 0.227 0.922 1.000 0.900 CB 1.413 11 residues pruned to eliminate duplicates Z: 14 25.119 1.994 0.871 0.935 0.923 0.846 CA 1.409 14 residues pruned to eliminate duplicates Z: 18 24.371 1.942 0.530 0.924 1.000 0.941 CB 1.397 18 residues pruned to eliminate duplicates Z: 10 5.218 1.539 0.453 0.369 0.778 0.444 CB 1.151 10 residues pruned to eliminate duplicates Z: 49 24.858 2.028 0.462 0.560 0.833 0.479 CB 1.370 49 residues pruned to eliminate duplicates Z: 8 5.860 1.630 0.548 0.226 1.000 0.571 CA 1.208 Z: 36 28.807 1.961 0.567 0.695 0.914 0.429 CA 1.451 36 residues pruned to eliminate duplicates Z: 19 34.313 2.348 0.730 0.910 0.889 0.667 CB 1.589 19 residues pruned to eliminate duplicates Z: 13 17.309 2.053 0.389 0.802 1.000 0.667 CB 1.346 13 residues pruned to eliminate duplicates Z: 7 5.859 1.641 0.335 0.598 0.833 0.333 CA 1.194 7 residues pruned to eliminate duplicates Z: 30 19.805 2.018 0.448 0.595 0.828 0.517 CB 1.389 30 residues pruned to eliminate duplicates Z: 15 28.282 2.027 1.078 0.793 0.929 0.714 CA 1.495 15 residues pruned to eliminate duplicates Z: 7 6.766 1.566 0.704 0.649 0.833 0.667 CA 1.081 7 residues pruned to eliminate duplicates Z: 104 50.925 2.097 0.489 0.639 0.951 0.680 CB 1.482 104 residues pruned to eliminate duplicates Z: 12 17.765 1.962 0.474 0.859 1.000 0.818 CA 1.364 12 residues pruned to eliminate duplicates Z: 12 8.325 1.779 0.486 0.592 0.818 0.545 CB 1.062 12 residues pruned to eliminate duplicates Z: 25 25.329 2.086 0.801 0.648 0.917 0.708 CB 1.307 25 residues pruned to eliminate duplicates Z: 11 10.372 1.751 0.466 0.828 0.800 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 6 3.266 1.701 0.387 0.239 0.800 0.800 CA 1.047 6 residues pruned to eliminate duplicates Z: 9 11.447 1.903 0.440 0.828 0.875 0.500 N 1.271 9 residues pruned to eliminate duplicates Z: 8 8.903 1.891 0.343 0.889 1.000 1.000 CB 0.954 8 residues pruned to eliminate duplicates Z: 11 5.590 2.012 0.355 0.141 0.800 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 17 25.100 2.034 0.754 0.932 0.875 0.625 CB 1.403 17 residues pruned to eliminate duplicates Z: 10 18.819 2.131 0.783 0.659 0.889 0.667 CA 1.603 10 residues pruned to eliminate duplicates Z: 14 16.321 1.886 0.544 0.840 0.923 0.846 CB 1.257 14 residues pruned to eliminate duplicates Z: 9 8.997 1.865 0.326 0.701 0.875 0.750 CB 1.224 9 residues pruned to eliminate duplicates Z: 34 27.730 2.046 0.472 0.758 0.879 0.576 CB 1.449 34 residues pruned to eliminate duplicates Z: 66 43.217 2.127 0.582 0.705 0.923 0.600 CB 1.432 66 residues pruned to eliminate duplicates Z: 17 28.590 2.054 0.762 0.928 0.938 0.500 CB 1.475 17 residues pruned to eliminate duplicates Z: 8 5.074 1.710 0.528 0.406 0.714 0.571 CA 1.135 8 residues pruned to eliminate duplicates Z: 15 9.861 1.831 0.265 0.846 1.000 0.714 CA 0.846 15 residues pruned to eliminate duplicates Z: 7 10.807 1.950 0.754 0.675 0.833 0.667 CB 1.317 7 residues pruned to eliminate duplicates Z: 31 26.741 2.111 0.815 0.562 0.867 0.533 CB 1.385 31 residues pruned to eliminate duplicates Z: 9 10.551 1.658 0.776 0.740 0.875 0.750 CB 1.168 9 residues pruned to eliminate duplicates Z: 8 7.805 1.674 0.500 0.697 1.000 0.714 CB 0.981 8 residues pruned to eliminate duplicates Z: 17 22.013 1.993 0.375 0.881 1.000 0.875 CB 1.454 17 residues pruned to eliminate duplicates Z: 11 15.495 2.128 0.287 0.889 1.000 0.800 CB 1.288 11 residues pruned to eliminate duplicates Z: 32 29.139 2.023 0.666 0.605 0.935 0.710 CA 1.503 32 residues pruned to eliminate duplicates Z: 17 21.163 2.052 0.599 0.623 0.938 0.812 CA 1.531 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 16.500 2.063 0.782 0.462 0.800 0.533 CB 1.506 16 residues pruned to eliminate duplicates Z: 9 5.430 1.748 1.206 0.448 0.750 0.500 CB 0.700 9 residues pruned to eliminate duplicates Z: 9 10.550 1.855 1.211 0.497 0.875 0.500 CB 1.042 9 residues pruned to eliminate duplicates Z: 7 12.043 2.147 1.059 0.690 0.833 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 9 10.380 2.005 0.750 0.579 0.875 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 15 11.539 1.864 0.689 0.432 0.857 0.714 CA 1.225 15 residues pruned to eliminate duplicates Z: 9 9.040 1.818 0.873 0.533 0.875 0.750 CB 1.038 9 residues pruned to eliminate duplicates Z: 34 28.280 1.980 0.681 0.654 0.970 0.697 CB 1.322 32 residues pruned to eliminate duplicates Z: 6 4.129 1.660 0.445 0.512 0.800 0.000 CA 0.951 6 residues pruned to eliminate duplicates Z: 35 23.816 1.955 0.558 0.622 0.941 0.588 CB 1.270 35 residues pruned to eliminate duplicates Z: 26 25.430 2.034 0.553 0.728 0.960 0.680 CB 1.365 26 residues pruned to eliminate duplicates Z: 34 25.198 2.004 0.694 0.654 0.909 0.576 CB 1.232 34 residues pruned to eliminate duplicates Z: 28 21.378 1.996 0.443 0.650 0.926 0.593 CB 1.342 28 residues pruned to eliminate duplicates Z: 34 24.930 1.987 0.507 0.683 0.939 0.636 CB 1.304 34 residues pruned to eliminate duplicates Z: 35 22.922 1.961 0.599 0.626 0.912 0.559 CB 1.221 35 residues pruned to eliminate duplicates Z: 28 26.310 1.965 0.600 0.676 1.000 0.593 CB 1.369 28 residues pruned to eliminate duplicates Z: 26 23.999 2.019 0.341 0.729 0.960 0.680 CB 1.503 26 residues pruned to eliminate duplicates Z: 38 22.964 1.977 0.577 0.575 0.865 0.568 CB 1.303 38 residues pruned to eliminate duplicates Z: 35 26.463 1.980 0.604 0.642 0.912 0.559 CB 1.372 34 residues pruned to eliminate duplicates Z: 20 24.755 1.990 0.467 0.884 1.000 0.842 CB 1.405 20 residues pruned to eliminate duplicates Z: 39 22.966 1.893 0.686 0.553 0.895 0.447 CB 1.238 36 residues pruned to eliminate duplicates Z: 20 22.007 1.999 0.525 0.871 0.947 0.526 CB 1.276 20 residues pruned to eliminate duplicates Z: 15 15.440 1.838 0.681 0.804 1.000 0.643 CB 1.024 15 residues pruned to eliminate duplicates Z: 19 20.124 1.976 0.554 0.850 0.944 0.556 CB 1.210 19 residues pruned to eliminate duplicates Z: 26 28.716 2.006 0.715 0.736 1.000 0.480 CB 1.350 25 residues pruned to eliminate duplicates Z: 21 26.244 1.978 0.686 0.856 0.900 0.300 CB 1.442 21 residues pruned to eliminate duplicates Z: 19 22.745 1.975 0.614 0.876 1.000 0.444 CB 1.222 19 residues pruned to eliminate duplicates Z: 24 21.882 1.861 0.733 0.806 0.870 0.391 CB 1.246 24 residues pruned to eliminate duplicates Z: 20 25.618 1.976 0.856 0.869 0.947 0.526 CB 1.236 20 residues pruned to eliminate duplicates Z: 20 22.967 1.974 0.858 0.888 0.842 0.368 CB 1.229 21 residues pruned to eliminate duplicates Z: 20 27.861 1.980 0.916 0.913 1.000 0.474 CB 1.192 20 residues pruned to eliminate duplicates Z: 6 5.131 1.857 0.476 0.321 1.000 0.800 CA 1.020 6 residues pruned to eliminate duplicates Z: 28 35.019 2.193 0.670 0.703 1.000 0.852 CB 1.529 28 residues pruned to eliminate duplicates Z: 29 34.096 2.162 0.750 0.708 0.964 0.750 CA 1.462 29 residues pruned to eliminate duplicates Z: 19 27.857 2.230 0.640 0.617 1.000 0.778 CA 1.606 19 residues pruned to eliminate duplicates Z: 27 35.864 2.251 0.672 0.737 1.000 0.923 CA 1.511 27 residues pruned to eliminate duplicates Z: 27 32.040 2.251 0.455 0.717 1.000 0.885 CB 1.576 27 residues pruned to eliminate duplicates Z: 27 37.734 2.258 0.778 0.725 0.962 0.808 CB 1.565 27 residues pruned to eliminate duplicates Z: 28 35.772 2.194 0.729 0.697 0.963 0.704 CA 1.575 28 residues pruned to eliminate duplicates Z: 28 33.704 2.187 0.654 0.694 0.963 0.741 CB 1.560 28 residues pruned to eliminate duplicates Z: 27 34.978 2.256 0.653 0.704 0.962 0.846 CA 1.589 27 residues pruned to eliminate duplicates Z: 27 32.466 2.224 0.658 0.713 0.923 0.808 CA 1.543 27 residues pruned to eliminate duplicates Z: 27 35.553 2.253 0.655 0.734 0.962 0.692 CA 1.575 27 residues pruned to eliminate duplicates Z: 27 34.890 2.257 0.649 0.718 0.962 0.808 CA 1.570 27 residues pruned to eliminate duplicates Z: 27 35.347 2.243 0.681 0.725 0.962 0.769 CA 1.561 27 residues pruned to eliminate duplicates Z: 21 34.259 2.178 1.038 0.828 0.900 0.600 CA 1.443 21 residues pruned to eliminate duplicates Z: 27 35.438 2.245 0.741 0.717 0.923 0.769 CB 1.584 27 residues pruned to eliminate duplicates Z: 26 40.539 2.265 0.871 0.737 0.960 0.720 CB 1.611 26 residues pruned to eliminate duplicates Z: 20 42.504 2.298 1.021 0.887 0.947 0.789 CB 1.598 20 residues pruned to eliminate duplicates Z: 26 41.112 2.305 0.840 0.721 0.960 0.600 CB 1.654 26 residues pruned to eliminate duplicates Z: 26 41.220 2.284 0.811 0.718 1.000 0.600 CB 1.637 26 residues pruned to eliminate duplicates Z: 26 38.853 2.236 1.006 0.704 0.880 0.600 CB 1.635 26 residues pruned to eliminate duplicates Z: 28 35.273 2.181 0.766 0.710 0.926 0.630 CB 1.573 28 residues pruned to eliminate duplicates Z: 28 41.017 2.206 0.918 0.737 0.963 0.667 CA 1.566 28 residues pruned to eliminate duplicates Z: 19 17.880 1.812 0.762 0.762 0.889 0.667 CA 1.177 19 residues pruned to eliminate duplicates Z: 16 22.910 1.994 0.959 0.797 0.933 0.400 CA 1.251 16 residues pruned to eliminate duplicates Z: 20 22.542 1.946 0.789 0.759 0.895 0.526 CA 1.319 20 residues pruned to eliminate duplicates Z: 59 42.017 2.082 0.451 0.777 0.948 0.672 CA 1.508 59 residues pruned to eliminate duplicates Z: 18 25.008 1.989 0.883 0.857 0.882 0.412 CA 1.352 18 residues pruned to eliminate duplicates Z: 20 23.652 1.930 0.981 0.774 0.842 0.368 CA 1.323 20 residues pruned to eliminate duplicates Z: 16 27.682 1.976 0.825 0.917 1.000 0.667 CA 1.399 16 residues pruned to eliminate duplicates Z: 60 37.477 2.028 0.445 0.706 0.949 0.627 CA 1.454 60 residues pruned to eliminate duplicates Z: 33 31.256 2.042 0.589 0.753 0.906 0.500 CA 1.499 33 residues pruned to eliminate duplicates Z: 17 24.534 2.013 0.900 0.891 0.875 0.438 CA 1.318 17 residues pruned to eliminate duplicates Z: 65 47.900 2.098 0.562 0.757 0.938 0.703 CA 1.551 66 residues pruned to eliminate duplicates Z: 18 29.029 1.904 0.998 0.882 0.941 0.412 CA 1.422 18 residues pruned to eliminate duplicates Z: 63 43.372 2.044 0.549 0.760 0.919 0.532 CB 1.501 63 residues pruned to eliminate duplicates Z: 18 25.098 2.007 0.889 0.864 0.882 0.588 CA 1.335 18 residues pruned to eliminate duplicates Z: 126 58.153 2.075 0.506 0.658 0.952 0.624 CB 1.510 126 residues pruned to eliminate duplicates Z: 59 45.614 2.088 0.529 0.783 0.966 0.655 CA 1.514 58 residues pruned to eliminate duplicates Z: 20 25.563 2.026 0.694 0.772 0.947 0.316 CA 1.418 20 residues pruned to eliminate duplicates Z: 62 42.196 2.028 0.566 0.740 0.951 0.574 CA 1.443 62 residues pruned to eliminate duplicates Z: 61 41.340 2.045 0.539 0.760 0.917 0.617 CA 1.468 61 residues pruned to eliminate duplicates Z: 17 14.260 1.989 0.298 0.609 0.812 0.500 CB 1.533 17 residues pruned to eliminate duplicates Z: 59 40.967 2.074 0.506 0.761 0.931 0.603 CA 1.467 59 residues pruned to eliminate duplicates Z: 66 42.468 2.057 0.542 0.727 0.923 0.615 CA 1.467 66 residues pruned to eliminate duplicates Z: 52 31.606 2.056 0.368 0.704 0.902 0.647 CB 1.449 52 residues pruned to eliminate duplicates Z: 59 41.180 2.027 0.580 0.756 0.931 0.621 CA 1.445 59 residues pruned to eliminate duplicates Z: 67 46.830 2.077 0.594 0.760 0.939 0.591 CB 1.470 67 residues pruned to eliminate duplicates Z: 48 27.196 1.989 0.399 0.672 0.894 0.489 CB 1.361 48 residues pruned to eliminate duplicates Z: 44 36.260 2.077 0.589 0.731 0.953 0.605 CB 1.427 44 residues pruned to eliminate duplicates Z: 58 47.931 2.083 0.640 0.773 0.965 0.509 CB 1.513 58 residues pruned to eliminate duplicates Z: 60 40.673 2.038 0.630 0.765 0.864 0.508 CB 1.458 60 residues pruned to eliminate duplicates Z: 62 44.189 2.056 0.629 0.739 0.934 0.508 CB 1.458 62 residues pruned to eliminate duplicates Z: 60 42.955 2.028 0.668 0.730 0.915 0.559 CB 1.468 60 residues pruned to eliminate duplicates Z: 62 45.253 2.040 0.671 0.753 0.918 0.541 CB 1.477 62 residues pruned to eliminate duplicates Z: 65 35.655 2.031 0.537 0.713 0.844 0.391 CB 1.395 65 residues pruned to eliminate duplicates Z: 35 32.217 2.097 0.570 0.792 0.941 0.559 CB 1.380 35 residues pruned to eliminate duplicates Z: 65 51.698 2.124 0.696 0.765 0.938 0.562 CB 1.513 65 residues pruned to eliminate duplicates Z: 46 34.411 2.063 0.677 0.770 0.867 0.489 CB 1.347 46 residues pruned to eliminate duplicates Z: 42 34.425 2.123 0.563 0.693 0.902 0.537 CB 1.504 42 residues pruned to eliminate duplicates Z: 58 44.976 2.085 0.627 0.774 0.930 0.509 CB 1.482 58 residues pruned to eliminate duplicates Z: 62 43.982 2.036 0.516 0.771 0.951 0.574 CB 1.510 62 residues pruned to eliminate duplicates Z: 40 34.732 2.122 0.539 0.772 0.923 0.590 CB 1.451 40 residues pruned to eliminate duplicates Z: 36 25.732 2.097 0.479 0.714 0.886 0.514 CB 1.304 36 residues pruned to eliminate duplicates Z: 53 33.844 2.048 0.570 0.676 0.885 0.519 CB 1.403 53 residues pruned to eliminate duplicates Z: 35 29.544 2.146 0.377 0.798 0.912 0.618 CB 1.449 35 residues pruned to eliminate duplicates Z: 58 40.712 2.046 0.610 0.719 0.930 0.456 CA 1.444 58 residues pruned to eliminate duplicates Z: 43 30.289 2.093 0.468 0.725 0.881 0.571 CB 1.409 43 residues pruned to eliminate duplicates Z: 38 30.004 2.100 0.473 0.599 0.946 0.730 CB 1.535 38 residues pruned to eliminate duplicates Z: 67 50.209 2.079 0.669 0.745 0.939 0.545 CB 1.523 67 residues pruned to eliminate duplicates Z: 16 21.381 2.078 0.344 0.748 1.000 0.667 CA 1.585 16 residues pruned to eliminate duplicates Z: 59 43.247 2.085 0.493 0.784 0.948 0.690 CB 1.498 59 residues pruned to eliminate duplicates Z: 112 50.594 2.089 0.553 0.616 0.901 0.622 CB 1.473 112 residues pruned to eliminate duplicates Z: 36 26.125 1.997 0.475 0.695 0.914 0.629 CB 1.372 36 residues pruned to eliminate duplicates Z: 21 29.286 2.114 0.545 0.724 1.000 0.650 CA 1.638 21 residues pruned to eliminate duplicates Z: 20 23.777 2.025 0.428 0.788 1.000 0.789 CB 1.465 20 residues pruned to eliminate duplicates Z: 41 38.367 2.164 0.536 0.762 0.950 0.725 CB 1.522 41 residues pruned to eliminate duplicates Z: 62 37.309 2.003 0.590 0.713 0.869 0.557 CB 1.423 62 residues pruned to eliminate duplicates Z: 21 30.066 2.167 0.565 0.747 0.950 0.750 CA 1.673 21 residues pruned to eliminate duplicates Z: 52 35.249 2.059 0.478 0.703 0.902 0.588 CB 1.495 52 residues pruned to eliminate duplicates Z: 85 45.478 2.088 0.530 0.650 0.952 0.702 CB 1.418 85 residues pruned to eliminate duplicates Z: 21 28.882 2.099 0.561 0.734 1.000 0.700 CB 1.597 21 residues pruned to eliminate duplicates Z: 83 48.271 2.104 0.581 0.656 0.963 0.683 CB 1.439 83 residues pruned to eliminate duplicates Z: 42 37.585 2.117 0.537 0.770 0.976 0.805 CB 1.456 42 residues pruned to eliminate duplicates Z: 66 47.721 2.104 0.549 0.753 0.938 0.615 CB 1.544 66 residues pruned to eliminate duplicates Z: 48 31.264 2.093 0.445 0.606 0.894 0.723 CB 1.525 48 residues pruned to eliminate duplicates Z: 78 46.975 2.108 0.546 0.601 0.974 0.675 CB 1.531 78 residues pruned to eliminate duplicates Z: 117 53.034 2.120 0.559 0.625 0.914 0.586 CB 1.449 117 residues pruned to eliminate duplicates Z: 59 37.777 2.078 0.584 0.588 0.948 0.690 CB 1.461 59 residues pruned to eliminate duplicates Z: 67 38.425 2.066 0.586 0.552 0.924 0.652 CB 1.485 67 residues pruned to eliminate duplicates Z: 125 60.682 2.077 0.610 0.671 0.927 0.548 CB 1.501 125 residues pruned to eliminate duplicates Z: 79 52.685 2.102 0.688 0.716 0.936 0.551 CB 1.477 79 residues pruned to eliminate duplicates Z: 109 56.922 2.075 0.611 0.673 0.935 0.611 CB 1.493 109 residues pruned to eliminate duplicates Z: 64 42.538 2.101 0.611 0.610 0.921 0.587 CB 1.550 64 residues pruned to eliminate duplicates Z: 44 33.404 2.047 0.516 0.587 1.000 0.674 CB 1.511 44 residues pruned to eliminate duplicates Z: 60 34.892 2.065 0.514 0.585 0.932 0.661 CB 1.436 60 residues pruned to eliminate duplicates Z: 66 43.921 2.110 0.603 0.611 0.969 0.646 CB 1.496 66 residues pruned to eliminate duplicates Z: 98 52.701 2.120 0.531 0.653 0.959 0.722 CB 1.492 98 residues pruned to eliminate duplicates Z: 59 36.939 2.085 0.459 0.598 0.966 0.793 CB 1.504 59 residues pruned to eliminate duplicates Z: 60 39.898 2.071 0.600 0.575 1.000 0.746 CB 1.458 60 residues pruned to eliminate duplicates Z: 57 34.236 1.978 0.547 0.533 0.946 0.696 CB 1.529 57 residues pruned to eliminate duplicates Z: 61 34.281 2.045 0.542 0.553 0.950 0.667 CB 1.403 61 residues pruned to eliminate duplicates Z: 123 56.571 2.067 0.576 0.640 0.934 0.680 CB 1.476 123 residues pruned to eliminate duplicates Z: 62 31.078 2.039 0.425 0.552 0.918 0.656 CB 1.418 62 residues pruned to eliminate duplicates Z: 89 48.293 2.118 0.588 0.623 0.932 0.670 CB 1.462 89 residues pruned to eliminate duplicates Z: 70 34.544 2.019 0.557 0.542 0.899 0.667 CB 1.414 70 residues pruned to eliminate duplicates Z: 44 34.229 2.056 0.598 0.591 0.977 0.767 CB 1.490 44 residues pruned to eliminate duplicates Z: 101 46.709 2.054 0.601 0.569 0.910 0.600 CB 1.461 101 residues pruned to eliminate duplicates Z: 134 61.573 2.107 0.604 0.669 0.917 0.654 CB 1.474 134 residues pruned to eliminate duplicates Z: 133 54.145 2.063 0.587 0.633 0.917 0.614 CB 1.386 133 residues pruned to eliminate duplicates Z: 115 47.509 2.064 0.518 0.605 0.921 0.614 CB 1.396 115 residues pruned to eliminate duplicates Z: 44 34.399 2.055 0.593 0.594 0.977 0.791 CB 1.500 44 residues pruned to eliminate duplicates Z: 109 50.755 2.127 0.517 0.631 0.926 0.667 CB 1.446 109 residues pruned to eliminate duplicates Z: 60 33.031 2.043 0.558 0.545 0.898 0.644 CB 1.439 60 residues pruned to eliminate duplicates Z: 131 57.500 2.088 0.668 0.640 0.923 0.623 CB 1.377 131 residues pruned to eliminate duplicates Z: 45 28.515 2.107 0.494 0.544 0.886 0.545 CB 1.476 45 residues pruned to eliminate duplicates Z: 106 51.588 2.086 0.556 0.632 0.924 0.590 CB 1.484 106 residues pruned to eliminate duplicates Z: 124 61.785 2.097 0.604 0.661 0.951 0.626 CB 1.499 124 residues pruned to eliminate duplicates Z: 13 19.858 2.029 0.571 0.924 1.000 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 101 52.065 2.089 0.600 0.635 0.930 0.690 CB 1.476 101 residues pruned to eliminate duplicates Z: 55 31.856 2.005 0.514 0.551 0.944 0.630 CB 1.439 55 residues pruned to eliminate duplicates Z: 123 62.922 2.099 0.627 0.656 0.959 0.664 CB 1.505 123 residues pruned to eliminate duplicates Z: 67 30.858 2.032 0.571 0.528 0.833 0.530 CB 1.390 67 residues pruned to eliminate duplicates Z: 134 56.349 2.082 0.611 0.657 0.887 0.556 CB 1.419 134 residues pruned to eliminate duplicates Z: 57 32.594 2.053 0.387 0.599 0.964 0.571 CB 1.443 57 residues pruned to eliminate duplicates Z: 60 35.827 2.077 0.551 0.572 0.932 0.644 CB 1.450 60 residues pruned to eliminate duplicates Z: 41 27.017 2.029 0.547 0.509 0.875 0.625 CB 1.542 41 residues pruned to eliminate duplicates Z: 54 25.771 2.013 0.427 0.484 0.906 0.528 CB 1.382 54 residues pruned to eliminate duplicates Z: 135 57.504 2.071 0.621 0.601 0.918 0.597 CB 1.463 135 residues pruned to eliminate duplicates Z: 109 50.833 2.093 0.656 0.635 0.898 0.537 CB 1.384 109 residues pruned to eliminate duplicates Z: 125 54.778 2.054 0.636 0.636 0.903 0.500 CB 1.427 125 residues pruned to eliminate duplicates Z: 41 26.838 2.032 0.520 0.487 0.950 0.575 CB 1.466 41 residues pruned to eliminate duplicates Z: 65 33.299 1.988 0.604 0.541 0.844 0.578 CB 1.486 65 residues pruned to eliminate duplicates Z: 38 30.546 2.048 0.547 0.541 1.000 0.676 CB 1.522 38 residues pruned to eliminate duplicates Z: 47 29.535 2.000 0.500 0.516 0.957 0.500 CB 1.494 47 residues pruned to eliminate duplicates Z: 99 50.361 2.085 0.577 0.609 0.939 0.714 CB 1.486 99 residues pruned to eliminate duplicates Z: 70 39.609 2.074 0.620 0.598 0.913 0.580 CB 1.415 70 residues pruned to eliminate duplicates Z: 36 30.737 2.107 0.492 0.564 1.000 0.629 CB 1.554 36 residues pruned to eliminate duplicates Z: 57 35.705 2.046 0.666 0.544 0.893 0.607 CB 1.501 57 residues pruned to eliminate duplicates Z: 50 28.688 2.048 0.594 0.548 0.837 0.510 CB 1.432 50 residues pruned to eliminate duplicates Z: 100 54.336 2.055 0.652 0.668 0.949 0.606 CB 1.451 100 residues pruned to eliminate duplicates Z: 41 30.555 2.033 0.647 0.510 0.950 0.500 CB 1.503 41 residues pruned to eliminate duplicates Z: 15 20.060 2.080 0.689 0.515 0.929 0.643 CB 1.619 15 residues pruned to eliminate duplicates Z: 27 24.185 2.064 0.699 0.625 0.846 0.423 CB 1.421 27 residues pruned to eliminate duplicates Z: 51 33.259 2.063 0.572 0.567 0.920 0.540 CB 1.477 51 residues pruned to eliminate duplicates Z: 50 33.102 2.053 0.705 0.557 0.878 0.633 CB 1.456 50 residues pruned to eliminate duplicates Z: 71 40.324 2.078 0.589 0.572 0.914 0.500 CB 1.489 71 residues pruned to eliminate duplicates Z: 130 54.552 2.061 0.602 0.644 0.915 0.496 CB 1.390 130 residues pruned to eliminate duplicates Z: 72 37.865 2.044 0.668 0.569 0.901 0.592 CB 1.367 72 residues pruned to eliminate duplicates Z: 131 57.691 2.104 0.662 0.647 0.908 0.654 CB 1.390 131 residues pruned to eliminate duplicates Z: 81 39.699 2.082 0.579 0.565 0.925 0.613 CB 1.371 81 residues pruned to eliminate duplicates Z: 120 53.416 2.079 0.582 0.615 0.941 0.571 CB 1.419 120 residues pruned to eliminate duplicates Z: 69 37.048 2.060 0.654 0.571 0.926 0.676 CB 1.329 69 residues pruned to eliminate duplicates Z: 13 12.267 2.150 0.503 0.638 0.833 0.667 CB 1.155 13 residues pruned to eliminate duplicates Z: 81 42.616 2.088 0.622 0.539 0.925 0.613 CB 1.464 81 residues pruned to eliminate duplicates Z: 35 25.009 2.102 0.702 0.651 0.853 0.324 CB 1.221 35 residues pruned to eliminate duplicates Z: 25 18.854 2.037 0.804 0.627 0.917 0.375 CB 1.014 25 residues pruned to eliminate duplicates Z: 21 22.091 1.979 0.826 0.763 0.900 0.500 CB 1.202 21 residues pruned to eliminate duplicates Z: 18 24.519 2.097 0.962 0.784 0.941 0.529 CB 1.196 18 residues pruned to eliminate duplicates Z: 19 20.579 2.035 0.909 0.739 0.889 0.556 CB 1.134 19 residues pruned to eliminate duplicates Z: 20 21.670 2.054 0.841 0.699 0.947 0.421 CB 1.157 20 residues pruned to eliminate duplicates Z: 31 21.174 1.950 0.754 0.605 0.967 0.600 CB 1.058 31 residues pruned to eliminate duplicates Z: 25 23.808 2.046 0.739 0.666 0.958 0.625 CB 1.222 25 residues pruned to eliminate duplicates Z: 31 20.111 1.964 0.654 0.590 0.933 0.633 CB 1.111 31 residues pruned to eliminate duplicates Z: 31 20.511 1.978 0.691 0.618 0.900 0.567 CB 1.112 31 residues pruned to eliminate duplicates Z: 25 20.782 2.006 0.696 0.684 0.917 0.625 CB 1.149 25 residues pruned to eliminate duplicates Z: 25 16.795 1.982 0.669 0.638 0.875 0.625 CB 1.041 25 residues pruned to eliminate duplicates Z: 24 17.628 1.997 0.735 0.641 0.913 0.522 CB 1.018 24 residues pruned to eliminate duplicates Z: 31 21.120 1.919 0.889 0.602 0.833 0.667 CB 1.158 31 residues pruned to eliminate duplicates Z: 25 24.211 2.033 0.865 0.694 0.958 0.667 CB 1.139 25 residues pruned to eliminate duplicates Z: 19 24.196 2.054 1.147 0.761 0.944 0.667 CB 1.086 19 residues pruned to eliminate duplicates Z: 31 22.113 1.961 0.774 0.633 0.900 0.667 CB 1.138 31 residues pruned to eliminate duplicates Z: 31 22.179 1.973 0.853 0.573 0.900 0.500 CB 1.147 31 residues pruned to eliminate duplicates Z: 22 18.412 1.923 1.011 0.640 0.857 0.381 CB 1.063 22 residues pruned to eliminate duplicates Z: 26 15.323 1.894 0.675 0.617 0.840 0.480 CB 1.030 26 residues pruned to eliminate duplicates Z: 40 25.250 1.993 0.706 0.544 0.897 0.436 CB 1.269 25 residues pruned to eliminate duplicates Z: 19 23.982 2.010 0.532 0.840 1.000 0.778 CB 1.371 19 residues pruned to eliminate duplicates Z: 81 46.311 2.062 0.602 0.718 0.913 0.688 CB 1.410 81 residues pruned to eliminate duplicates Z: 32 19.015 1.954 0.237 0.724 0.903 0.581 CB 1.277 32 residues pruned to eliminate duplicates Z: 62 33.641 1.949 0.623 0.629 0.885 0.574 CB 1.363 40 residues pruned to eliminate duplicates Z: 17 22.625 2.038 0.415 0.886 1.000 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 35 23.251 1.892 0.575 0.631 0.882 0.588 CB 1.341 35 residues pruned to eliminate duplicates Z: 42 27.856 1.994 0.313 0.780 0.927 0.780 CB 1.401 42 residues pruned to eliminate duplicates Z: 31 21.075 1.963 0.454 0.700 0.867 0.500 CB 1.297 31 residues pruned to eliminate duplicates Z: 47 28.902 1.980 0.400 0.764 0.935 0.630 CB 1.301 47 residues pruned to eliminate duplicates Z: 80 44.141 2.051 0.498 0.713 0.962 0.646 CB 1.385 80 residues pruned to eliminate duplicates Z: 68 39.445 1.992 0.528 0.724 0.910 0.552 CB 1.421 68 residues pruned to eliminate duplicates Z: 18 28.503 2.042 0.758 0.874 0.941 0.588 CB 1.489 18 residues pruned to eliminate duplicates Z: 31 21.899 1.957 0.462 0.739 0.867 0.533 CB 1.301 31 residues pruned to eliminate duplicates Z: 68 44.626 2.004 0.594 0.737 0.940 0.701 CB 1.467 67 residues pruned to eliminate duplicates Z: 17 26.323 2.027 0.858 0.926 0.875 0.688 CB 1.400 17 residues pruned to eliminate duplicates Z: 31 25.486 1.951 0.567 0.766 0.933 0.467 CB 1.288 31 residues pruned to eliminate duplicates Z: 67 39.400 2.017 0.548 0.717 0.909 0.591 CB 1.404 67 residues pruned to eliminate duplicates Z: 30 23.512 1.995 0.533 0.740 0.897 0.690 CB 1.284 30 residues pruned to eliminate duplicates Z: 47 21.283 1.873 0.371 0.646 0.913 0.565 CB 1.168 47 residues pruned to eliminate duplicates Z: 42 27.223 1.968 0.431 0.760 0.902 0.561 CB 1.328 42 residues pruned to eliminate duplicates Z: 27 21.846 1.998 0.485 0.727 0.923 0.731 CB 1.275 27 residues pruned to eliminate duplicates Z: 30 24.418 1.983 0.604 0.738 0.897 0.448 CB 1.285 30 residues pruned to eliminate duplicates Z: 34 22.156 1.961 0.505 0.739 0.818 0.485 CB 1.288 34 residues pruned to eliminate duplicates Z: 44 30.620 1.983 0.464 0.767 0.930 0.605 CB 1.364 44 residues pruned to eliminate duplicates Z: 39 30.670 1.984 0.560 0.757 0.895 0.474 CB 1.429 39 residues pruned to eliminate duplicates Z: 45 28.678 1.918 0.500 0.723 0.932 0.500 CB 1.319 45 residues pruned to eliminate duplicates Z: 69 40.227 1.988 0.565 0.711 0.941 0.559 CB 1.376 24 residues pruned to eliminate duplicates Z: 16 22.989 2.005 0.417 0.896 1.000 0.733 CB 1.496 16 residues pruned to eliminate duplicates Z: 72 39.687 2.018 0.572 0.699 0.915 0.563 CB 1.353 71 residues pruned to eliminate duplicates Z: 17 23.506 1.968 0.580 0.876 0.938 0.750 CB 1.465 17 residues pruned to eliminate duplicates Z: 28 18.196 1.825 0.685 0.564 0.852 0.407 CB 1.256 28 residues pruned to eliminate duplicates Z: 48 29.058 1.984 0.474 0.744 0.915 0.574 CB 1.274 48 residues pruned to eliminate duplicates Z: 67 39.440 2.017 0.680 0.690 0.894 0.530 CB 1.347 67 residues pruned to eliminate duplicates Z: 48 30.522 1.922 0.512 0.751 0.936 0.596 CB 1.308 47 residues pruned to eliminate duplicates Z: 18 23.958 1.997 0.489 0.910 0.941 0.588 CB 1.473 18 residues pruned to eliminate duplicates Z: 47 31.815 2.004 0.563 0.770 0.891 0.674 CB 1.322 49 residues pruned to eliminate duplicates Z: 16 26.762 2.052 0.461 0.935 1.000 0.800 CB 1.606 16 residues pruned to eliminate duplicates Z: 53 38.280 2.076 0.739 0.689 0.865 0.615 CB 1.429 53 residues pruned to eliminate duplicates Z: 45 34.049 1.982 0.614 0.771 0.932 0.523 CB 1.355 45 residues pruned to eliminate duplicates Z: 135 55.491 2.060 0.732 0.582 0.903 0.590 CB 1.376 135 residues pruned to eliminate duplicates Z: 18 22.523 1.971 0.540 0.765 1.000 0.647 CB 1.423 18 residues pruned to eliminate duplicates Z: 67 45.354 2.030 0.741 0.718 0.939 0.455 CB 1.381 67 residues pruned to eliminate duplicates Z: 67 45.667 2.029 0.662 0.735 0.939 0.606 CB 1.437 67 residues pruned to eliminate duplicates Z: 83 45.151 2.046 0.662 0.684 0.915 0.537 CB 1.354 83 residues pruned to eliminate duplicates Z: 122 58.668 2.090 0.641 0.640 0.950 0.645 CB 1.435 122 residues pruned to eliminate duplicates Z: 126 58.403 2.090 0.633 0.651 0.936 0.584 CB 1.421 126 residues pruned to eliminate duplicates Z: 49 37.734 2.047 0.722 0.689 0.917 0.583 CB 1.417 49 residues pruned to eliminate duplicates Z: 28 27.394 2.077 0.803 0.653 0.852 0.593 CB 1.433 28 residues pruned to eliminate duplicates Z: 22 28.697 2.134 0.916 0.657 0.905 0.667 CB 1.463 22 residues pruned to eliminate duplicates Z: 78 46.266 2.167 0.662 0.589 0.909 0.636 CB 1.478 78 residues pruned to eliminate duplicates Z: 93 49.286 2.143 0.713 0.572 0.902 0.609 CB 1.447 93 residues pruned to eliminate duplicates Z: 21 36.254 2.107 0.929 0.718 1.000 0.550 CA 1.637 21 residues pruned to eliminate duplicates Z: 35 39.348 2.150 0.857 0.705 0.941 0.647 CB 1.490 35 residues pruned to eliminate duplicates Z: 35 33.528 2.146 0.754 0.675 0.912 0.647 CB 1.425 35 residues pruned to eliminate duplicates Z: 78 50.867 2.071 0.767 0.733 0.909 0.610 CB 1.413 78 residues pruned to eliminate duplicates Z: 78 49.880 2.165 0.702 0.573 0.961 0.662 CB 1.496 78 residues pruned to eliminate duplicates Z: 77 53.150 2.183 0.746 0.602 0.961 0.684 CB 1.511 77 residues pruned to eliminate duplicates Z: 79 45.471 2.158 0.673 0.591 0.910 0.628 CB 1.436 79 residues pruned to eliminate duplicates Z: 76 49.761 2.188 0.710 0.609 0.947 0.707 CB 1.462 76 residues pruned to eliminate duplicates Z: 36 34.012 2.050 0.916 0.684 0.886 0.686 CB 1.395 36 residues pruned to eliminate duplicates Z: 69 41.710 1.985 0.640 0.714 0.912 0.515 CB 1.405 69 residues pruned to eliminate duplicates Z: 16 15.354 1.877 0.788 0.409 0.867 0.667 CB 1.499 16 residues pruned to eliminate duplicates Z: 123 55.705 2.068 0.662 0.644 0.934 0.598 CB 1.372 123 residues pruned to eliminate duplicates Z: 22 28.340 2.108 0.757 0.683 0.905 0.619 CB 1.560 22 residues pruned to eliminate duplicates Z: 25 31.190 2.128 0.963 0.626 0.917 0.708 CB 1.478 25 residues pruned to eliminate duplicates Z: 76 50.902 2.192 0.750 0.609 0.933 0.667 CB 1.480 76 residues pruned to eliminate duplicates Z: 94 46.993 2.029 0.688 0.658 0.871 0.527 CB 1.410 94 residues pruned to eliminate duplicates Z: 13 28.454 2.205 0.793 0.788 1.000 0.750 CB 1.614 13 residues pruned to eliminate duplicates Z: 57 41.584 2.150 0.622 0.583 0.982 0.571 CB 1.497 57 residues pruned to eliminate duplicates Z: 93 49.148 2.136 0.673 0.590 0.967 0.652 CB 1.361 93 residues pruned to eliminate duplicates Z: 16 28.359 2.100 1.052 0.726 0.933 0.800 CA 1.485 16 residues pruned to eliminate duplicates Z: 20 21.439 2.055 0.640 0.545 1.000 0.474 CA 1.397 20 residues pruned to eliminate duplicates Z: 14 24.428 2.103 0.841 0.754 1.000 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 17 19.804 1.979 0.739 0.624 1.000 0.562 CA 1.280 17 residues pruned to eliminate duplicates Z: 34 42.451 2.191 0.977 0.711 0.909 0.636 CB 1.550 34 residues pruned to eliminate duplicates Z: 59 37.685 2.146 0.605 0.581 0.931 0.655 CB 1.428 59 residues pruned to eliminate duplicates Z: 35 36.316 2.150 0.775 0.707 0.941 0.706 CB 1.437 35 residues pruned to eliminate duplicates Z: 36 33.138 2.093 0.944 0.643 0.886 0.629 CB 1.360 36 residues pruned to eliminate duplicates Z: 78 47.048 2.166 0.693 0.588 0.935 0.662 CB 1.437 78 residues pruned to eliminate duplicates Z: 85 53.196 2.137 0.776 0.606 0.940 0.631 CB 1.470 85 residues pruned to eliminate duplicates Z: 56 40.190 2.183 0.642 0.574 0.964 0.691 CB 1.460 56 residues pruned to eliminate duplicates Z: 43 40.386 2.105 0.783 0.623 0.952 0.571 CB 1.553 43 residues pruned to eliminate duplicates Z: 69 37.134 2.117 0.635 0.535 0.926 0.603 CB 1.357 69 residues pruned to eliminate duplicates Z: 77 46.257 2.140 0.671 0.594 0.908 0.632 CB 1.493 77 residues pruned to eliminate duplicates Z: 53 35.975 2.147 0.730 0.581 0.885 0.615 CB 1.405 53 residues pruned to eliminate duplicates Z: 76 47.746 2.168 0.660 0.618 0.947 0.693 CB 1.448 76 residues pruned to eliminate duplicates Z: 107 52.513 2.088 0.680 0.624 0.925 0.623 CB 1.399 107 residues pruned to eliminate duplicates Z: 52 42.999 2.178 0.728 0.601 0.961 0.608 CB 1.511 52 residues pruned to eliminate duplicates Z: 73 39.172 2.119 0.626 0.515 0.944 0.597 CB 1.397 73 residues pruned to eliminate duplicates Z: 73 43.670 2.157 0.756 0.560 0.931 0.611 CB 1.377 73 residues pruned to eliminate duplicates Z: 36 34.605 2.201 0.646 0.562 0.971 0.771 CB 1.565 36 residues pruned to eliminate duplicates Z: 37 35.746 2.194 0.685 0.555 0.972 0.750 CB 1.571 37 residues pruned to eliminate duplicates Z: 81 49.476 2.128 0.732 0.563 0.950 0.637 CB 1.487 81 residues pruned to eliminate duplicates Z: 39 28.102 2.113 0.621 0.519 0.895 0.684 CB 1.461 39 residues pruned to eliminate duplicates Z: 92 52.064 2.127 0.722 0.586 0.945 0.648 CB 1.453 93 residues pruned to eliminate duplicates Z: 13 24.625 2.181 0.703 0.874 1.000 0.667 CB 1.393 13 residues pruned to eliminate duplicates Z: 45 33.252 2.159 0.560 0.549 0.977 0.659 CB 1.452 45 residues pruned to eliminate duplicates Z: 99 48.315 2.070 0.603 0.655 0.918 0.541 CB 1.386 99 residues pruned to eliminate duplicates Z: 37 31.286 2.181 0.640 0.530 0.972 0.639 CB 1.456 37 residues pruned to eliminate duplicates Z: 46 33.929 2.136 0.528 0.566 0.978 0.622 CB 1.487 46 residues pruned to eliminate duplicates Z: 40 30.004 2.120 0.602 0.507 0.974 0.564 CB 1.442 40 residues pruned to eliminate duplicates Z: 56 32.370 2.108 0.658 0.524 0.945 0.527 CB 1.290 56 residues pruned to eliminate duplicates Z: 63 36.944 2.065 0.657 0.540 0.952 0.500 CB 1.386 63 residues pruned to eliminate duplicates Z: 78 48.042 2.140 0.741 0.579 0.948 0.584 CB 1.436 78 residues pruned to eliminate duplicates Z: 64 40.301 2.091 0.746 0.568 0.921 0.476 CB 1.415 64 residues pruned to eliminate duplicates Z: 77 51.573 2.182 0.681 0.605 0.947 0.592 CB 1.541 77 residues pruned to eliminate duplicates Z: 123 61.592 2.111 0.692 0.655 0.943 0.631 CB 1.433 123 residues pruned to eliminate duplicates Z: 75 39.366 2.090 0.709 0.514 0.919 0.527 CB 1.375 75 residues pruned to eliminate duplicates Z: 93 46.174 2.110 0.754 0.528 0.891 0.533 CB 1.419 93 residues pruned to eliminate duplicates Z: 38 31.568 2.142 0.754 0.568 0.946 0.622 CB 1.367 38 residues pruned to eliminate duplicates Z: 36 33.672 2.235 0.749 0.529 0.943 0.657 CB 1.501 36 residues pruned to eliminate duplicates Z: 37 36.669 2.206 0.849 0.526 0.944 0.667 CB 1.546 37 residues pruned to eliminate duplicates Z: 77 49.210 2.134 0.781 0.594 0.947 0.526 CB 1.432 77 residues pruned to eliminate duplicates Z: 71 44.753 2.123 0.742 0.540 0.971 0.514 CB 1.431 71 residues pruned to eliminate duplicates Z: 57 47.889 2.188 0.917 0.592 0.946 0.661 CB 1.476 57 residues pruned to eliminate duplicates Z: 73 45.943 2.130 0.811 0.602 0.917 0.653 CB 1.389 73 residues pruned to eliminate duplicates Z: 8 10.544 1.868 0.656 0.593 0.857 0.857 N 1.375 8 residues pruned to eliminate duplicates Z: 93 44.791 2.104 0.683 0.561 0.924 0.598 CB 1.345 93 residues pruned to eliminate duplicates Z: 8 3.285 1.311 0.716 0.209 0.857 0.571 N 0.908 8 residues pruned to eliminate duplicates Z: 53 38.569 2.169 0.658 0.553 0.962 0.558 CB 1.468 52 residues pruned to eliminate duplicates Z: 12 13.711 1.832 0.367 0.870 1.000 0.818 CA 1.206 12 residues pruned to eliminate duplicates Z: 56 33.224 2.119 0.619 0.560 0.927 0.545 CB 1.328 56 residues pruned to eliminate duplicates Z: 17 13.231 1.984 0.468 0.560 0.875 0.562 CB 1.223 17 residues pruned to eliminate duplicates Z: 138 61.442 2.077 0.738 0.621 0.934 0.591 CB 1.388 138 residues pruned to eliminate duplicates Z: 14 9.532 1.952 0.576 0.631 0.846 0.462 CB 0.898 14 residues pruned to eliminate duplicates Z: 11 10.890 1.903 0.639 0.592 0.900 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 17 15.638 2.110 0.598 0.559 0.938 0.562 CB 1.169 17 residues pruned to eliminate duplicates Z: 11 10.417 1.945 0.641 0.696 0.900 0.300 CB 0.958 11 residues pruned to eliminate duplicates Z: 18 15.926 2.097 0.599 0.574 0.941 0.588 CB 1.140 18 residues pruned to eliminate duplicates Z: 11 9.834 1.979 0.364 0.432 1.000 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 73 44.586 2.141 0.832 0.588 0.917 0.653 CB 1.344 73 residues pruned to eliminate duplicates Z: 17 22.033 2.143 0.908 0.636 0.938 0.500 CB 1.264 17 residues pruned to eliminate duplicates Z: 6 3.270 1.489 0.322 0.435 0.800 0.400 C 0.994 4 residues pruned to eliminate duplicates Z: 7 6.364 1.668 0.742 0.323 0.833 0.333 CA 1.304 7 residues pruned to eliminate duplicates Z: 74 47.129 2.141 0.767 0.584 0.918 0.630 CB 1.466 74 residues pruned to eliminate duplicates Z: 57 35.318 2.068 0.779 0.508 0.875 0.500 CB 1.454 57 residues pruned to eliminate duplicates Z: 120 56.144 2.084 0.693 0.626 0.908 0.521 CB 1.427 120 residues pruned to eliminate duplicates Z: 32 18.921 1.912 0.393 0.546 0.903 0.516 CA 1.350 27 residues pruned to eliminate duplicates Z: 6 4.922 1.523 0.377 0.469 1.000 0.400 O 1.083 6 residues pruned to eliminate duplicates Z: 95 49.409 2.084 0.645 0.557 0.936 0.670 CB 1.503 95 residues pruned to eliminate duplicates Z: 22 16.777 1.955 0.353 0.675 0.857 0.524 CA 1.374 22 residues pruned to eliminate duplicates Z: 93 47.148 2.083 0.636 0.551 0.946 0.489 CB 1.452 93 residues pruned to eliminate duplicates Z: 23 23.316 1.913 0.638 0.739 0.909 0.545 CA 1.408 23 residues pruned to eliminate duplicates Z: 23 21.466 1.901 0.774 0.618 0.955 0.545 CA 1.271 23 residues pruned to eliminate duplicates Z: 25 18.616 1.928 0.484 0.594 0.917 0.458 CA 1.325 25 residues pruned to eliminate duplicates Z: 21 18.356 1.855 0.476 0.691 0.950 0.600 CA 1.325 21 residues pruned to eliminate duplicates Z: 29 23.800 1.860 0.592 0.619 0.964 0.571 CB 1.407 29 residues pruned to eliminate duplicates Z: 22 22.128 1.858 0.716 0.724 0.905 0.429 CA 1.368 22 residues pruned to eliminate duplicates Z: 23 24.346 1.894 0.675 0.662 1.000 0.455 CA 1.408 23 residues pruned to eliminate duplicates Z: 12 15.912 1.888 0.567 0.822 0.818 0.364 CA 1.500 12 residues pruned to eliminate duplicates Z: 28 20.263 1.867 0.608 0.525 0.963 0.370 CB 1.317 28 residues pruned to eliminate duplicates Z: 19 15.116 1.820 0.672 0.551 0.833 0.333 CA 1.337 19 residues pruned to eliminate duplicates Z: 22 25.175 1.900 0.776 0.642 0.952 0.333 CA 1.496 22 residues pruned to eliminate duplicates Z: 29 23.179 1.938 0.751 0.528 0.929 0.250 CB 1.352 29 residues pruned to eliminate duplicates Z: 21 23.899 1.850 0.679 0.767 0.950 0.450 CB 1.430 21 residues pruned to eliminate duplicates Z: 16 25.572 1.912 0.887 0.863 0.933 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 17 25.945 1.909 0.739 0.937 1.000 0.375 CB 1.360 17 residues pruned to eliminate duplicates Z: 17 25.167 1.903 0.737 0.944 1.000 0.562 CB 1.318 17 residues pruned to eliminate duplicates Z: 18 27.958 1.886 0.885 0.901 1.000 0.294 CB 1.361 18 residues pruned to eliminate duplicates 387 residues left after pruning, divided into chains as follows: A: 32 B: 28 C: 157 D: 139 E: 31 CC for partial structure against native data = 41.09 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.403, Connect. = 0.708 for dens.mod. cycle 1 = 0.305, Contrast = 0.454, Connect. = 0.729 for dens.mod. cycle 2 = 0.306, Contrast = 0.574, Connect. = 0.773 for dens.mod. cycle 3 = 0.306, Contrast = 0.572, Connect. = 0.772 for dens.mod. cycle 4 = 0.306, Contrast = 0.590, Connect. = 0.775 for dens.mod. cycle 5 = 0.306, Contrast = 0.592, Connect. = 0.776 for dens.mod. cycle 6 = 0.306, Contrast = 0.600, Connect. = 0.778 for dens.mod. cycle 7 = 0.306, Contrast = 0.603, Connect. = 0.779 for dens.mod. cycle 8 = 0.306, Contrast = 0.608, Connect. = 0.780 for dens.mod. cycle 9 = 0.306, Contrast = 0.609, Connect. = 0.780 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.11 - 3.28 - 2.86 - 2.61 - 2.42 - 2.28 - 2.17 - 2.06 - 1.96 - 1.84 0.665 0.704 0.685 0.638 0.628 0.634 0.612 0.634 0.602 0.516 0.825 0.869 0.861 0.809 0.787 0.784 0.771 0.791 0.761 0.649 N 3345 3314 3387 3245 3445 3328 3218 3540 3092 3308 Estimated mean FOM = 0.632 Pseudo-free CC = 64.75 % Best trace (cycle 4 with CC 41.09%) was saved as ./2pke-1.8-parrot-mrncs/2pke-1.8-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.4 - FFTs and peak-searches 11.6 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1106.7 - Tripeptide search 9425.7 - Chain tracing 0.0 - NCS analysis 19.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:58:33 Total time: 10566.33 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 177.12 Used memory is bytes: 19666792