null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:24:27 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.ins Phases from ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.phi Native data from ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.hkl Listing output to ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.lst Phases output to ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.phs Poly-Ala trace output to ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 46493 Reflections read from file ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.phi 46493 Reflections read from file ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.hkl 46493 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000195h^2 +0.000025k^2 -0.000035l^2 +0.000000kl +0.000000hl +0.000000hk 3424 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 53 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.569 ** -f missing ?? ** = 0.300, Contrast = 0.355, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.437, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.546, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2943 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 800 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.126 1.789 0.610 0.825 0.917 0.833 CB 1.330 B: 10 18.510 2.075 0.897 0.857 0.889 0.889 CB 1.299 C: 22 27.339 1.993 0.682 0.892 1.000 0.857 CA 1.279 D: 24 28.318 2.016 0.757 0.902 0.957 0.826 CA 1.244 22 residues pruned to eliminate duplicates E: 15 17.193 1.778 0.702 0.837 0.929 0.643 CB 1.223 F: 10 12.350 1.766 0.461 0.890 0.889 0.889 CA 1.292 G: 22 33.122 2.037 0.858 0.907 1.000 0.905 CA 1.357 24 residues pruned to eliminate duplicates H: 14 19.555 1.940 0.512 0.888 1.000 0.923 CB 1.332 13 residues pruned to eliminate duplicates I: 12 25.356 2.025 0.914 0.914 1.000 0.818 CB 1.395 10 residues pruned to eliminate duplicates J: 13 10.485 1.647 0.539 0.887 1.000 0.833 CB 0.861 K: 6 5.134 1.876 0.098 0.724 1.000 0.400 CB 0.911 L: 14 20.674 2.024 0.432 0.932 1.000 1.000 CB 1.381 9 residues pruned to eliminate duplicates M: 11 25.968 2.103 1.148 0.893 0.900 0.800 CB 1.450 12 residues pruned to eliminate duplicates N: 14 22.041 1.988 0.610 0.921 1.000 0.769 CB 1.344 15 residues pruned to eliminate duplicates O: 13 25.192 1.848 1.094 0.893 1.000 0.833 CB 1.349 P: 7 11.361 1.936 0.811 0.689 0.833 0.500 CA 1.335 Q: 15 20.086 1.855 0.892 0.906 0.929 0.571 CB 1.172 R: 13 7.313 1.654 0.395 0.472 0.917 0.917 CA 1.026 S: 21 26.535 2.034 0.722 0.889 1.000 0.850 CB 1.220 21 residues pruned to eliminate duplicates T: 14 30.220 1.936 1.094 0.909 1.000 0.769 CA 1.468 U: 9 8.940 1.440 0.549 0.772 1.000 0.625 CB 1.114 V: 15 18.380 1.709 0.636 0.857 0.929 0.786 CB 1.394 16 residues pruned to eliminate duplicates W: 7 9.130 1.839 0.676 0.537 0.833 0.500 CB 1.399 X: 16 21.250 2.040 0.618 0.945 1.000 0.867 CA 1.150 15 residues pruned to eliminate duplicates Y: 18 27.145 1.833 0.791 0.922 1.000 0.882 CB 1.410 Z: 14 18.829 1.966 0.825 0.880 0.923 0.769 CB 1.143 15 residues pruned to eliminate duplicates Z: 18 26.022 1.778 1.026 0.869 0.941 0.882 CB 1.359 19 residues pruned to eliminate duplicates Z: 22 28.438 2.039 0.773 0.895 0.952 0.810 CA 1.292 22 residues pruned to eliminate duplicates Z: 13 24.902 1.853 1.155 0.880 0.917 0.833 CB 1.423 13 residues pruned to eliminate duplicates Z: 15 18.691 1.881 0.710 0.809 0.929 0.786 CA 1.278 Z: 14 22.301 1.989 0.929 0.890 0.923 0.769 CB 1.257 13 residues pruned to eliminate duplicates Z: 9 6.029 1.653 0.432 0.428 0.875 0.625 CB 1.109 Z: 18 16.925 1.770 0.855 0.925 1.000 0.941 CB 0.878 Z: 11 9.537 1.682 0.946 0.856 0.800 0.400 CB 0.850 Z: 8 8.454 1.867 0.479 0.499 1.000 0.857 CB 1.158 Z: 14 28.394 1.937 1.093 0.907 1.000 0.462 CB 1.380 13 residues pruned to eliminate duplicates Z: 15 23.188 1.866 0.874 0.915 1.000 0.714 CB 1.252 15 residues pruned to eliminate duplicates Z: 8 8.607 1.783 0.766 0.411 0.857 0.571 CB 1.322 8 residues pruned to eliminate duplicates Z: 13 20.365 2.025 0.745 0.885 0.917 0.833 CB 1.310 13 residues pruned to eliminate duplicates Z: 17 26.353 1.832 0.914 0.882 1.000 0.688 CB 1.359 17 residues pruned to eliminate duplicates Z: 11 19.494 2.088 0.726 0.873 1.000 0.700 CB 1.246 10 residues pruned to eliminate duplicates Z: 17 18.832 1.853 1.114 0.940 1.000 0.750 CB 0.834 18 residues pruned to eliminate duplicates Z: 14 22.590 1.992 0.579 0.940 1.000 1.000 CB 1.383 14 residues pruned to eliminate duplicates Z: 14 21.078 1.800 1.046 0.861 0.923 0.769 CB 1.263 14 residues pruned to eliminate duplicates Z: 10 7.097 1.694 0.296 0.514 0.778 0.778 N 1.366 Z: 14 24.267 1.949 0.687 0.912 1.000 0.846 CA 1.450 14 residues pruned to eliminate duplicates Z: 14 19.498 1.996 0.356 0.913 1.000 0.846 CB 1.414 14 residues pruned to eliminate duplicates Z: 14 19.959 1.785 0.958 0.862 1.000 0.769 CB 1.163 14 residues pruned to eliminate duplicates Z: 14 21.425 1.943 0.791 0.921 1.000 1.000 CA 1.201 14 residues pruned to eliminate duplicates Z: 12 26.953 2.047 1.074 0.891 1.000 0.818 CA 1.376 12 residues pruned to eliminate duplicates Z: 15 25.563 1.834 0.983 0.879 0.929 0.571 CB 1.467 15 residues pruned to eliminate duplicates Z: 18 26.636 2.131 0.754 0.928 1.000 0.941 CB 1.211 18 residues pruned to eliminate duplicates Z: 18 20.316 1.929 1.109 0.862 1.000 0.706 CB 0.890 17 residues pruned to eliminate duplicates Z: 10 15.180 1.925 1.070 0.876 0.889 0.778 CB 1.038 10 residues pruned to eliminate duplicates Z: 26 16.718 1.728 0.761 0.558 0.960 0.560 CB 1.081 15 residues pruned to eliminate duplicates Z: 6 7.471 1.712 1.205 0.473 0.800 0.600 CB 1.137 Z: 15 22.131 2.109 0.678 0.906 0.929 0.857 CB 1.280 16 residues pruned to eliminate duplicates Z: 15 21.092 1.894 1.034 0.795 0.929 0.643 CB 1.217 15 residues pruned to eliminate duplicates Z: 6 3.243 1.621 0.118 0.478 0.600 0.600 N 1.364 Z: 17 24.243 1.798 0.818 0.889 0.938 0.812 CB 1.424 17 residues pruned to eliminate duplicates Z: 24 37.627 2.014 1.162 0.944 1.000 0.783 CB 1.248 23 residues pruned to eliminate duplicates Z: 15 15.361 1.911 0.692 0.796 0.786 0.714 CB 1.247 15 residues pruned to eliminate duplicates Z: 12 28.300 2.030 1.056 0.887 1.000 1.000 CA 1.474 12 residues pruned to eliminate duplicates Z: 7 2.793 1.775 1.158 0.748 0.833 0.667 CB 0.286 Z: 8 15.059 1.947 0.722 0.816 1.000 0.857 CB 1.290 Z: 17 25.480 1.832 0.889 0.860 1.000 0.812 CB 1.354 17 residues pruned to eliminate duplicates Z: 14 22.120 1.937 0.957 0.842 1.000 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 14 22.725 1.904 0.721 0.936 1.000 0.769 CB 1.340 14 residues pruned to eliminate duplicates Z: 15 10.249 1.747 0.638 0.445 0.786 0.571 CB 1.289 Z: 10 23.579 2.081 1.042 0.902 1.000 0.778 CB 1.319 10 residues pruned to eliminate duplicates Z: 6 9.110 1.575 0.725 0.817 1.000 0.400 CA 1.139 Z: 11 12.283 1.733 0.477 0.850 0.800 0.600 CA 1.405 Z: 19 28.346 2.046 0.819 0.928 1.000 0.889 CA 1.257 19 residues pruned to eliminate duplicates Z: 13 21.080 1.937 0.995 0.859 0.917 0.667 CB 1.264 13 residues pruned to eliminate duplicates Z: 13 7.966 1.809 0.181 0.510 0.917 0.333 CB 1.162 Z: 7 5.917 1.898 0.611 0.472 0.667 0.667 CB 1.219 Z: 7 9.883 1.788 0.796 0.567 0.833 0.833 CB 1.413 Z: 14 25.470 1.939 0.980 0.902 1.000 0.846 CA 1.312 14 residues pruned to eliminate duplicates Z: 16 26.972 1.790 1.017 0.886 1.000 0.867 CB 1.392 16 residues pruned to eliminate duplicates Z: 6 7.551 1.739 0.990 0.588 0.800 0.800 CA 1.121 Z: 6 4.391 1.533 0.550 0.531 0.800 0.600 CB 1.001 Z: 8 5.177 1.764 -0.171 0.554 1.000 1.000 CB 1.270 8 residues pruned to eliminate duplicates Z: 11 3.831 1.697 0.100 0.362 0.700 0.400 CB 1.076 Z: 8 2.891 1.625 0.100 0.210 0.857 0.714 CA 1.005 5 residues pruned to eliminate duplicates Z: 9 11.785 1.896 0.937 0.631 0.875 0.750 CB 1.147 Z: 6 4.440 1.579 0.531 0.873 1.000 1.000 CB 0.598 Z: 7 5.560 1.569 0.567 0.669 0.833 0.667 CB 0.948 Z: 13 12.101 1.594 0.832 0.894 0.833 0.333 CB 1.030 Z: 18 15.657 1.651 0.435 0.885 0.941 0.824 CB 1.230 14 residues pruned to eliminate duplicates Z: 9 4.188 1.610 0.317 0.421 0.875 0.750 CB 0.866 8 residues pruned to eliminate duplicates Z: 15 12.624 1.776 0.561 0.576 0.929 0.571 CB 1.218 18 residues pruned to eliminate duplicates Z: 7 2.370 1.521 0.244 0.282 0.667 0.167 CB 0.980 Z: 12 19.896 1.745 1.033 0.893 1.000 0.545 CB 1.214 Z: 17 28.175 1.853 0.993 0.911 1.000 0.812 CB 1.351 17 residues pruned to eliminate duplicates Z: 11 10.549 1.899 0.627 0.868 1.000 0.600 CB 0.789 7 residues pruned to eliminate duplicates Z: 47 22.077 1.902 0.614 0.516 0.913 0.609 CB 1.144 27 residues pruned to eliminate duplicates Z: 18 30.410 1.802 1.255 0.883 0.941 0.824 CB 1.394 17 residues pruned to eliminate duplicates Z: 15 17.693 1.879 0.693 0.855 1.000 0.714 CB 1.096 15 residues pruned to eliminate duplicates Z: 12 11.841 1.666 1.135 0.888 0.727 0.727 CB 0.995 11 residues pruned to eliminate duplicates Z: 15 23.095 1.821 0.777 0.901 1.000 0.857 CB 1.361 18 residues pruned to eliminate duplicates Z: 16 13.116 1.916 0.391 0.908 0.933 0.933 CB 0.967 16 residues pruned to eliminate duplicates Z: 7 4.097 1.633 0.763 0.499 0.833 0.333 CB 0.698 7 residues pruned to eliminate duplicates Z: 15 24.947 1.871 1.007 0.923 1.000 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 14 16.837 1.855 0.625 0.864 0.846 0.385 CA 1.342 14 residues pruned to eliminate duplicates Z: 14 7.501 1.647 0.521 0.415 0.846 0.538 CB 1.073 14 residues pruned to eliminate duplicates Z: 14 20.206 1.956 0.690 0.898 1.000 0.769 CB 1.213 14 residues pruned to eliminate duplicates Z: 14 18.650 1.915 0.524 0.911 0.923 0.923 CB 1.361 14 residues pruned to eliminate duplicates Z: 16 19.700 1.815 0.676 0.878 1.000 0.667 CB 1.213 16 residues pruned to eliminate duplicates Z: 15 24.891 1.882 0.957 0.927 1.000 1.000 CA 1.266 15 residues pruned to eliminate duplicates Z: 9 12.084 1.700 0.719 0.624 1.000 0.875 CB 1.301 8 residues pruned to eliminate duplicates Z: 9 6.239 1.665 0.220 0.412 0.875 0.375 CB 1.362 Z: 6 5.132 1.842 0.306 0.271 1.000 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 19 18.179 1.635 0.568 0.874 1.000 0.722 CB 1.216 17 residues pruned to eliminate duplicates Z: 18 17.865 1.672 0.691 0.913 0.941 0.706 CB 1.152 18 residues pruned to eliminate duplicates Z: 24 35.122 1.967 0.980 0.906 1.000 0.783 CA 1.338 23 residues pruned to eliminate duplicates Z: 6 5.014 1.735 0.196 0.855 1.000 0.800 CB 0.798 6 residues pruned to eliminate duplicates Z: 14 20.670 1.934 0.948 0.904 1.000 0.462 CB 1.084 14 residues pruned to eliminate duplicates Z: 7 3.692 1.840 0.152 0.245 0.833 0.500 CB 1.145 Z: 10 13.354 1.722 0.506 0.869 1.000 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 13 24.940 1.841 1.262 0.905 1.000 1.000 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 3.208 1.538 0.071 0.443 0.900 0.500 CB 0.726 10 residues pruned to eliminate duplicates Z: 7 5.662 1.491 0.793 0.601 0.833 0.500 CB 0.943 7 residues pruned to eliminate duplicates Z: 13 17.405 1.860 0.602 0.884 0.833 0.833 CB 1.463 13 residues pruned to eliminate duplicates Z: 11 9.780 1.670 0.745 0.796 0.800 0.500 CB 1.024 11 residues pruned to eliminate duplicates Z: 13 5.732 1.665 0.015 0.372 0.833 0.417 CA 1.348 Z: 14 9.045 1.646 0.477 0.324 1.000 0.462 CB 1.252 13 residues pruned to eliminate duplicates Z: 37 15.770 1.904 0.624 0.496 0.889 0.528 CB 0.960 50 residues pruned to eliminate duplicates Z: 12 14.492 1.767 0.527 0.876 1.000 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 15 20.130 1.899 0.590 0.892 0.929 0.786 CB 1.379 15 residues pruned to eliminate duplicates Z: 6 2.649 1.514 0.162 0.286 0.800 0.400 CB 1.070 Z: 18 16.350 1.519 0.737 0.844 0.941 0.765 CA 1.188 Z: 9 11.915 1.663 0.481 0.919 1.000 1.000 CB 1.206 9 residues pruned to eliminate duplicates Z: 44 23.249 1.872 0.776 0.659 0.907 0.488 CB 1.015 36 residues pruned to eliminate duplicates Z: 16 20.170 1.654 0.854 0.931 1.000 0.600 CB 1.186 16 residues pruned to eliminate duplicates Z: 15 23.591 1.952 0.858 0.918 1.000 0.714 CB 1.226 15 residues pruned to eliminate duplicates Z: 15 14.992 1.642 0.957 0.914 1.000 0.714 CB 0.882 12 residues pruned to eliminate duplicates Z: 8 5.700 1.914 0.318 0.423 0.714 0.429 CB 1.295 Z: 17 20.035 1.948 0.815 0.906 1.000 1.000 CB 1.008 17 residues pruned to eliminate duplicates Z: 14 14.407 1.837 0.754 0.857 0.923 0.846 CB 0.990 14 residues pruned to eliminate duplicates Z: 14 7.663 1.711 0.181 0.424 0.846 0.769 CB 1.345 9 residues pruned to eliminate duplicates Z: 6 7.420 1.678 0.356 0.649 1.000 0.200 CB 1.270 4 residues pruned to eliminate duplicates Z: 20 8.551 1.657 0.264 0.447 0.789 0.474 CB 1.253 Z: 7 5.709 1.877 0.140 0.345 1.000 0.667 CB 1.289 Z: 17 18.399 1.652 0.558 0.946 1.000 1.000 CB 1.236 17 residues pruned to eliminate duplicates Z: 23 31.435 2.020 0.928 0.911 0.955 0.864 CA 1.278 23 residues pruned to eliminate duplicates Z: 15 17.163 1.811 0.412 0.896 1.000 0.929 CB 1.285 15 residues pruned to eliminate duplicates Z: 7 9.443 2.012 0.215 0.575 1.000 1.000 CB 1.467 7 residues pruned to eliminate duplicates Z: 12 16.841 1.652 0.889 0.875 1.000 0.818 CB 1.184 Z: 14 20.623 1.864 0.549 0.885 1.000 0.923 CA 1.430 14 residues pruned to eliminate duplicates Z: 9 9.095 1.747 0.038 0.863 1.000 0.500 CA 1.301 9 residues pruned to eliminate duplicates Z: 13 10.774 1.700 0.216 0.888 0.917 0.750 CB 1.183 13 residues pruned to eliminate duplicates Z: 6 6.104 1.538 0.717 0.496 1.000 0.800 CA 1.038 7 residues pruned to eliminate duplicates Z: 10 23.055 1.853 1.392 0.910 1.000 0.333 CB 1.230 10 residues pruned to eliminate duplicates Z: 12 12.445 1.720 0.800 0.871 1.000 0.273 CB 0.884 12 residues pruned to eliminate duplicates Z: 12 16.630 1.697 1.039 0.903 0.909 0.818 CB 1.136 12 residues pruned to eliminate duplicates Z: 15 13.609 1.543 0.550 0.834 1.000 0.643 CA 1.140 15 residues pruned to eliminate duplicates Z: 12 19.653 1.786 0.752 0.887 1.000 0.909 CA 1.365 12 residues pruned to eliminate duplicates Z: 15 8.929 1.707 0.478 0.791 0.857 0.714 CB 0.855 10 residues pruned to eliminate duplicates Z: 18 25.344 1.772 1.053 0.876 0.941 0.588 CB 1.305 18 residues pruned to eliminate duplicates Z: 9 11.850 1.605 0.865 0.786 0.875 0.875 CA 1.244 8 residues pruned to eliminate duplicates Z: 11 14.116 1.810 0.519 0.908 1.000 1.000 CB 1.153 11 residues pruned to eliminate duplicates Z: 15 16.187 1.732 0.761 0.878 0.857 0.857 CB 1.201 15 residues pruned to eliminate duplicates Z: 11 11.817 1.888 0.665 0.307 0.900 0.700 CB 1.636 8 residues pruned to eliminate duplicates Z: 14 12.130 1.965 0.550 0.406 0.846 0.615 CB 1.442 14 residues pruned to eliminate duplicates Z: 12 16.103 1.638 0.883 0.896 1.000 0.909 CB 1.128 12 residues pruned to eliminate duplicates Z: 7 6.624 1.694 0.410 0.556 0.833 0.667 CB 1.287 6 residues pruned to eliminate duplicates Z: 17 19.177 1.635 0.855 0.852 1.000 0.750 CB 1.168 17 residues pruned to eliminate duplicates Z: 8 10.206 1.738 0.764 0.689 1.000 0.571 CA 1.059 8 residues pruned to eliminate duplicates Z: 11 8.498 1.635 0.536 0.840 0.900 0.500 CB 0.888 11 residues pruned to eliminate duplicates Z: 19 11.613 1.679 0.384 0.591 0.889 0.444 CB 1.214 19 residues pruned to eliminate duplicates Z: 6 6.250 1.872 0.225 0.378 1.000 0.200 N 1.388 Z: 14 23.336 1.938 0.749 0.914 1.000 0.615 CA 1.350 14 residues pruned to eliminate duplicates Z: 17 21.756 1.946 0.836 0.696 1.000 0.625 CB 1.273 20 residues pruned to eliminate duplicates Z: 9 10.584 1.618 0.692 0.678 1.000 0.750 CB 1.160 9 residues pruned to eliminate duplicates Z: 13 14.234 1.703 0.963 0.379 1.000 0.583 O 1.400 9 residues pruned to eliminate duplicates Z: 14 27.985 1.931 0.986 0.914 1.000 0.769 CA 1.432 14 residues pruned to eliminate duplicates Z: 10 14.749 1.865 0.751 0.873 1.000 0.778 CA 1.096 10 residues pruned to eliminate duplicates Z: 37 17.192 1.802 0.719 0.524 0.889 0.583 CB 1.017 37 residues pruned to eliminate duplicates Z: 7 3.199 1.384 0.382 0.454 0.833 0.500 CB 0.859 8 residues pruned to eliminate duplicates Z: 14 10.973 1.873 0.506 0.565 0.923 0.462 CB 1.097 16 residues pruned to eliminate duplicates Z: 14 17.568 1.922 0.369 0.910 1.000 0.923 CA 1.313 14 residues pruned to eliminate duplicates Z: 17 12.471 1.682 0.590 0.835 1.000 0.562 CB 0.873 17 residues pruned to eliminate duplicates Z: 17 7.386 1.702 0.419 0.175 0.812 0.312 CA 1.394 6 residues pruned to eliminate duplicates Z: 6 4.047 1.497 0.290 0.644 0.800 0.800 N 1.024 Z: 6 5.308 1.560 0.722 0.550 0.800 0.800 CA 1.052 6 residues pruned to eliminate duplicates Z: 14 19.309 1.592 0.865 0.905 1.000 0.769 CA 1.284 16 residues pruned to eliminate duplicates Z: 10 17.028 1.738 0.742 0.871 1.000 0.889 CB 1.367 10 residues pruned to eliminate duplicates Z: 18 27.229 1.800 0.774 0.899 1.000 0.941 CA 1.478 17 residues pruned to eliminate duplicates Z: 7 2.993 1.240 0.333 0.601 0.667 0.667 C 1.007 Z: 13 7.543 1.695 0.466 0.247 0.917 0.500 CB 1.279 12 residues pruned to eliminate duplicates Z: 19 22.847 1.935 1.227 0.881 1.000 0.833 CB 0.905 19 residues pruned to eliminate duplicates Z: 6 7.359 1.556 0.791 0.697 1.000 0.800 CA 0.987 6 residues pruned to eliminate duplicates Z: 13 16.149 1.586 0.883 0.840 1.000 0.583 N 1.165 11 residues pruned to eliminate duplicates Z: 14 20.136 1.838 0.753 0.904 1.000 0.846 CB 1.234 14 residues pruned to eliminate duplicates Z: 16 12.189 1.837 1.220 0.918 1.000 0.400 CB 0.544 16 residues pruned to eliminate duplicates Z: 14 21.565 1.804 1.166 0.909 0.923 0.692 CB 1.177 14 residues pruned to eliminate duplicates Z: 9 11.880 1.488 0.774 0.878 1.000 0.875 N 1.154 Z: 12 31.603 2.072 1.281 0.897 1.000 0.727 CA 1.443 12 residues pruned to eliminate duplicates Z: 18 10.345 1.719 0.376 0.463 0.941 0.529 O 1.170 17 residues pruned to eliminate duplicates Z: 13 11.840 1.576 0.455 0.877 1.000 0.833 CA 1.082 12 residues pruned to eliminate duplicates Z: 15 20.975 1.837 1.078 0.913 0.929 0.500 CB 1.119 14 residues pruned to eliminate duplicates Z: 22 33.198 2.088 0.996 0.837 1.000 0.810 CB 1.299 22 residues pruned to eliminate duplicates Z: 8 7.020 1.696 0.781 0.535 0.857 0.286 CB 0.990 8 residues pruned to eliminate duplicates Z: 6 3.295 1.338 0.237 0.601 0.800 0.400 CB 1.011 6 residues pruned to eliminate duplicates Z: 13 6.253 1.614 0.710 0.338 0.833 0.333 CB 0.937 11 residues pruned to eliminate duplicates Z: 15 16.389 1.809 0.315 0.919 1.000 0.786 CA 1.298 15 residues pruned to eliminate duplicates Z: 18 18.047 1.922 0.599 0.668 0.882 0.588 CB 1.381 18 residues pruned to eliminate duplicates Z: 13 24.287 1.928 0.702 0.924 1.000 0.833 CA 1.500 13 residues pruned to eliminate duplicates Z: 17 12.046 1.648 0.808 0.904 0.938 0.438 CB 0.768 17 residues pruned to eliminate duplicates Z: 12 13.196 1.901 0.894 0.602 1.000 0.455 CB 1.003 9 residues pruned to eliminate duplicates Z: 23 20.404 1.959 0.453 0.597 0.955 0.773 CB 1.459 23 residues pruned to eliminate duplicates Z: 14 21.964 1.940 0.830 0.932 1.000 0.923 CA 1.198 14 residues pruned to eliminate duplicates Z: 6 2.478 1.563 -0.082 0.431 0.800 0.400 CB 1.037 Z: 15 15.652 1.692 0.892 0.785 0.786 0.714 CB 1.294 15 residues pruned to eliminate duplicates Z: 8 4.953 1.309 0.589 0.564 0.857 0.571 CB 0.987 Z: 14 21.681 1.938 0.695 0.875 1.000 0.769 CA 1.331 14 residues pruned to eliminate duplicates Z: 7 10.296 1.859 0.684 0.633 0.833 0.667 CB 1.421 8 residues pruned to eliminate duplicates Z: 22 39.404 2.069 1.196 0.910 1.000 0.810 CA 1.342 22 residues pruned to eliminate duplicates Z: 8 6.503 1.780 0.640 0.313 0.857 0.286 CB 1.207 8 residues pruned to eliminate duplicates Z: 17 14.739 1.625 0.868 0.871 0.938 0.750 CA 0.944 15 residues pruned to eliminate duplicates Z: 29 20.664 1.933 0.657 0.536 0.893 0.607 CB 1.318 29 residues pruned to eliminate duplicates Z: 10 4.922 1.532 0.566 0.410 0.778 0.444 CB 0.965 10 residues pruned to eliminate duplicates Z: 9 4.201 1.401 0.570 0.512 1.000 0.625 CB 0.667 Z: 14 15.015 1.535 0.825 0.733 1.000 0.615 CB 1.206 9 residues pruned to eliminate duplicates Z: 9 9.433 1.458 0.733 0.746 1.000 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 13 10.246 1.796 0.761 0.560 0.833 0.583 CB 1.058 16 residues pruned to eliminate duplicates Z: 13 16.338 1.933 0.345 0.877 1.000 0.750 CB 1.317 13 residues pruned to eliminate duplicates Z: 18 20.058 1.676 0.893 0.920 0.941 0.824 CB 1.147 18 residues pruned to eliminate duplicates Z: 18 8.636 1.806 0.344 0.456 0.765 0.353 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 3.021 1.600 0.295 0.364 0.600 0.400 N 1.257 Z: 6 4.646 1.532 0.243 0.588 0.800 0.800 CB 1.254 6 residues pruned to eliminate duplicates Z: 25 9.890 1.717 0.579 0.230 0.833 0.500 CB 1.223 25 residues pruned to eliminate duplicates Z: 13 10.053 1.740 0.704 0.285 0.917 0.667 CA 1.361 10 residues pruned to eliminate duplicates Z: 14 11.740 1.613 0.327 0.880 1.000 0.769 CB 1.102 14 residues pruned to eliminate duplicates Z: 21 9.690 1.705 0.403 0.298 0.800 0.350 CA 1.419 21 residues pruned to eliminate duplicates Z: 7 9.056 1.560 0.636 0.855 1.000 1.000 CA 1.069 7 residues pruned to eliminate duplicates Z: 16 18.117 1.945 1.259 0.918 1.000 1.000 CB 0.751 16 residues pruned to eliminate duplicates Z: 14 12.403 1.667 0.920 0.908 0.923 0.615 CB 0.827 13 residues pruned to eliminate duplicates 7 1.302 1.410 -0.177 0.373 0.833 0.333 CB 0.629 ? Z: 8 7.428 1.755 0.949 0.461 0.857 0.571 CB 0.996 Z: 12 12.401 1.639 0.563 0.815 1.000 0.727 CB 1.110 12 residues pruned to eliminate duplicates Z: 9 11.299 1.732 0.681 0.725 1.000 0.750 CA 1.120 9 residues pruned to eliminate duplicates Z: 7 4.683 1.344 0.642 0.670 0.833 0.500 CB 0.888 Z: 10 15.794 1.785 0.877 0.805 0.889 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 8 5.297 1.588 0.448 0.337 1.000 0.571 N 1.041 Z: 13 4.536 1.563 0.169 0.303 0.750 0.417 CA 1.190 13 residues pruned to eliminate duplicates Z: 9 5.953 1.610 0.143 0.623 0.750 0.625 N 1.358 9 residues pruned to eliminate duplicates Z: 9 12.441 1.733 1.091 0.864 1.000 0.875 CB 0.891 9 residues pruned to eliminate duplicates Z: 15 18.766 1.877 0.781 0.908 0.857 0.857 CB 1.244 15 residues pruned to eliminate duplicates Z: 11 17.407 1.929 0.439 0.909 1.000 1.000 CB 1.407 11 residues pruned to eliminate duplicates Z: 8 4.905 1.536 0.546 0.420 0.857 0.571 CA 0.990 Z: 14 8.402 1.648 0.467 0.373 0.846 0.615 CA 1.305 16 residues pruned to eliminate duplicates Z: 18 15.972 1.651 0.574 0.858 0.941 0.882 CB 1.166 18 residues pruned to eliminate duplicates Z: 8 3.871 1.315 0.598 0.286 1.000 0.571 CB 0.885 Z: 8 3.750 1.521 0.101 0.492 0.857 0.571 CB 0.996 Z: 6 3.084 1.831 0.341 0.394 0.600 0.400 CB 1.047 6 residues pruned to eliminate duplicates Z: 9 4.919 1.715 0.030 0.448 0.875 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 14 29.128 1.983 1.146 0.918 1.000 0.769 CA 1.339 14 residues pruned to eliminate duplicates Z: 13 23.713 2.093 0.877 0.925 1.000 0.917 CB 1.222 13 residues pruned to eliminate duplicates Z: 15 23.127 1.885 0.605 0.907 1.000 0.786 CA 1.451 15 residues pruned to eliminate duplicates Z: 8 4.958 1.650 0.375 0.429 0.714 0.714 O 1.245 8 residues pruned to eliminate duplicates Z: 15 17.684 1.946 0.837 0.723 0.857 0.857 CB 1.260 15 residues pruned to eliminate duplicates 6 1.172 1.115 0.484 0.358 0.600 0.600 O 0.616 ? Z: 16 18.760 1.713 0.565 0.907 1.000 1.000 CB 1.284 16 residues pruned to eliminate duplicates Z: 8 10.778 1.719 0.957 0.498 0.857 0.714 CA 1.416 5 residues pruned to eliminate duplicates Z: 14 7.930 1.670 0.439 0.476 0.769 0.615 CB 1.219 13 residues pruned to eliminate duplicates Z: 14 18.998 1.788 0.446 0.916 1.000 0.846 CB 1.439 14 residues pruned to eliminate duplicates Z: 10 7.098 1.671 0.552 0.442 0.778 0.444 CB 1.246 8 residues pruned to eliminate duplicates Z: 7 9.713 1.670 1.560 0.896 1.000 0.500 CB 0.665 7 residues pruned to eliminate duplicates Z: 27 22.796 1.878 0.778 0.658 0.885 0.808 CA 1.307 28 residues pruned to eliminate duplicates Z: 10 12.248 1.444 1.092 0.853 1.000 0.778 CB 0.999 Z: 24 13.782 1.846 0.355 0.629 0.826 0.565 CB 1.232 23 residues pruned to eliminate duplicates Z: 6 2.442 1.305 0.469 0.651 0.600 0.600 CB 0.825 Z: 10 4.485 1.596 0.422 0.219 0.778 0.333 CB 1.179 7 residues pruned to eliminate duplicates Z: 13 15.625 1.784 1.552 0.884 0.917 0.750 CB 0.781 15 residues pruned to eliminate duplicates Z: 17 30.606 1.835 1.042 0.885 1.000 0.875 CB 1.474 17 residues pruned to eliminate duplicates Z: 7 5.912 1.734 0.311 0.695 1.000 0.667 CB 0.888 Z: 8 7.746 1.551 1.007 0.654 0.857 0.714 CB 0.951 8 residues pruned to eliminate duplicates Z: 9 8.403 1.678 0.689 0.596 0.750 0.625 CB 1.275 6 residues pruned to eliminate duplicates Z: 6 2.168 1.466 0.119 0.296 1.000 0.600 CB 0.743 Z: 6 5.293 1.382 0.441 0.745 1.000 0.600 CA 0.955 6 residues pruned to eliminate duplicates Z: 17 17.688 1.551 0.739 0.865 1.000 0.562 CA 1.201 16 residues pruned to eliminate duplicates Z: 6 7.213 1.892 0.584 0.556 0.800 0.600 CA 1.274 6 residues pruned to eliminate duplicates Z: 8 8.010 1.735 0.675 0.889 0.857 0.714 CB 0.875 8 residues pruned to eliminate duplicates Z: 7 4.510 1.696 0.054 0.568 0.833 0.333 CB 1.157 7 residues pruned to eliminate duplicates Z: 17 18.473 1.657 0.824 0.922 1.000 0.750 CB 1.075 17 residues pruned to eliminate duplicates Z: 11 20.247 1.865 0.919 0.864 1.000 0.900 CA 1.311 11 residues pruned to eliminate duplicates Z: 24 20.646 1.838 0.849 0.527 0.957 0.565 CB 1.290 27 residues pruned to eliminate duplicates Z: 12 14.369 1.650 0.618 0.918 1.000 1.000 CA 1.144 12 residues pruned to eliminate duplicates Z: 7 6.215 1.380 0.601 0.739 1.000 0.500 N 0.927 Z: 19 19.387 1.810 0.701 0.762 0.944 0.778 CA 1.245 19 residues pruned to eliminate duplicates Z: 19 18.408 1.898 0.570 0.600 0.889 0.611 CA 1.489 19 residues pruned to eliminate duplicates Z: 10 6.508 1.410 0.318 0.834 1.000 0.667 CA 0.875 5 residues pruned to eliminate duplicates Z: 6 6.676 1.168 1.136 0.787 1.000 0.800 O 0.930 Z: 29 25.498 1.914 0.836 0.565 0.964 0.643 CB 1.334 29 residues pruned to eliminate duplicates Z: 8 8.692 1.874 0.587 0.606 1.000 0.714 CB 0.999 8 residues pruned to eliminate duplicates Z: 6 3.156 1.529 0.344 0.299 0.800 0.400 CB 1.075 Z: 6 2.549 1.368 0.502 0.494 0.600 0.600 CB 0.931 Z: 13 17.851 1.762 1.070 0.907 0.833 0.500 CB 1.205 13 residues pruned to eliminate duplicates Z: 16 6.432 1.443 0.368 0.449 0.867 0.400 CB 1.022 6 1.944 1.351 0.356 0.305 0.800 0.200 N 0.737 ? Z: 6 4.548 1.452 0.393 0.628 0.800 0.200 CB 1.115 6 residues pruned to eliminate duplicates Z: 13 6.768 1.852 0.101 0.517 0.833 0.667 CB 1.131 13 residues pruned to eliminate duplicates Z: 29 13.568 1.720 0.463 0.405 0.857 0.500 CB 1.313 39 residues pruned to eliminate duplicates Z: 18 18.299 1.658 0.604 0.866 1.000 0.471 CB 1.223 18 residues pruned to eliminate duplicates Z: 8 8.683 1.416 0.778 0.884 1.000 0.714 CA 0.943 8 residues pruned to eliminate duplicates Z: 21 20.032 1.908 0.677 0.565 0.900 0.650 CB 1.460 21 residues pruned to eliminate duplicates Z: 18 15.310 1.657 0.428 0.917 0.941 0.824 CB 1.177 18 residues pruned to eliminate duplicates Z: 6 2.707 1.548 0.419 0.481 0.600 0.600 CB 0.936 Z: 12 8.348 1.492 0.452 0.902 0.909 0.727 CB 0.911 8 residues pruned to eliminate duplicates Z: 15 13.098 1.785 0.537 0.584 0.786 0.786 CB 1.499 15 residues pruned to eliminate duplicates Z: 15 14.375 1.807 0.591 0.601 1.000 0.714 CA 1.214 13 residues pruned to eliminate duplicates Z: 6 6.135 1.817 0.764 0.644 0.600 0.600 CB 1.247 6 residues pruned to eliminate duplicates Z: 12 4.433 1.440 0.190 0.470 1.000 0.636 CB 0.804 Z: 11 6.833 1.490 0.782 0.846 0.800 0.600 CB 0.755 11 residues pruned to eliminate duplicates Z: 9 3.545 1.591 0.661 0.378 0.750 0.250 CB 0.720 Z: 9 6.993 1.736 0.765 0.727 0.625 0.375 CB 1.052 9 residues pruned to eliminate duplicates Z: 8 3.195 1.624 0.457 0.272 0.571 0.286 CB 1.157 8 residues pruned to eliminate duplicates Z: 9 3.880 1.383 0.758 0.380 0.750 0.375 CB 0.854 9 residues pruned to eliminate duplicates Z: 15 13.115 1.379 0.865 0.686 1.000 0.571 CB 1.149 15 residues pruned to eliminate duplicates Z: 9 7.060 1.739 0.516 0.311 0.750 0.500 N 1.556 9 residues pruned to eliminate duplicates Z: 8 8.711 1.530 0.453 0.821 0.857 0.714 N 1.308 8 residues pruned to eliminate duplicates Z: 8 3.518 1.736 0.035 0.541 1.000 0.857 CB 0.711 Z: 19 12.158 1.801 0.320 0.493 0.944 0.667 CB 1.285 19 residues pruned to eliminate duplicates Z: 6 4.311 1.241 0.662 0.836 1.000 0.800 CB 0.700 Z: 13 26.014 2.081 1.172 0.934 1.000 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 7.728 1.635 0.474 0.322 0.917 0.750 CB 1.228 13 residues pruned to eliminate duplicates Z: 14 19.875 1.809 0.973 0.894 0.923 0.769 CB 1.200 14 residues pruned to eliminate duplicates Z: 13 14.247 1.590 0.748 0.908 0.917 0.833 CA 1.147 13 residues pruned to eliminate duplicates Z: 16 17.264 1.656 0.780 0.904 1.000 0.867 CB 1.076 16 residues pruned to eliminate duplicates Z: 8 2.717 1.620 0.116 0.215 0.571 0.143 O 1.390 8 residues pruned to eliminate duplicates 6 1.960 1.535 0.791 0.488 0.600 0.600 CB 0.538 ? Z: 10 16.233 1.721 0.808 0.832 1.000 0.556 CA 1.306 10 residues pruned to eliminate duplicates Z: 7 4.456 1.525 0.458 0.603 1.000 0.500 CA 0.741 8 residues pruned to eliminate duplicates Z: 8 2.544 1.341 0.315 0.332 0.714 0.429 CB 0.918 Z: 7 3.276 1.316 0.083 0.544 0.833 0.500 N 1.079 Z: 14 6.091 1.471 0.360 0.443 0.846 0.462 CA 1.058 Z: 8 6.272 1.712 0.575 0.400 0.857 0.857 CA 1.140 8 residues pruned to eliminate duplicates Z: 6 6.437 1.485 0.722 0.766 1.000 1.000 CA 0.889 6 residues pruned to eliminate duplicates Z: 8 8.678 1.533 0.426 0.902 1.000 1.000 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 4.619 1.571 0.347 0.459 0.800 0.600 CB 1.273 6 residues pruned to eliminate duplicates Z: 6 2.267 1.348 0.353 0.238 0.800 0.200 N 0.941 Z: 18 12.321 1.720 0.782 0.583 0.765 0.235 CB 1.177 18 residues pruned to eliminate duplicates Z: 10 4.503 1.534 0.258 0.311 1.000 0.444 CB 0.960 4 residues pruned to eliminate duplicates Z: 12 30.737 2.052 1.247 0.925 1.000 0.727 CA 1.411 12 residues pruned to eliminate duplicates Z: 13 19.181 1.998 0.859 0.759 0.917 0.833 CB 1.292 13 residues pruned to eliminate duplicates Z: 9 4.131 1.523 0.198 0.314 0.875 0.500 CA 1.124 9 residues pruned to eliminate duplicates Z: 7 2.423 1.205 0.544 0.372 0.833 0.500 CA 0.732 Z: 12 4.933 1.660 0.290 0.470 0.727 0.364 CB 0.985 12 residues pruned to eliminate duplicates Z: 11 10.431 1.898 0.350 0.577 0.900 0.800 CA 1.327 9 residues pruned to eliminate duplicates Z: 13 10.553 1.568 0.804 0.461 0.917 0.500 CB 1.223 6 residues pruned to eliminate duplicates Z: 7 3.073 1.398 0.761 0.249 0.833 0.500 N 0.816 7 residues pruned to eliminate duplicates Z: 8 9.330 1.534 0.877 0.584 0.857 0.714 N 1.318 8 residues pruned to eliminate duplicates 7 1.293 1.291 0.349 0.083 0.500 0.167 C 1.040 ? Z: 8 3.304 1.333 0.470 0.212 0.857 0.571 CB 1.044 Z: 9 6.347 1.513 0.091 0.824 1.000 0.625 CA 1.027 9 residues pruned to eliminate duplicates Z: 6 3.916 1.311 0.510 0.728 1.000 0.800 CB 0.720 Z: 18 25.353 1.907 1.071 0.833 0.941 0.941 CA 1.241 18 residues pruned to eliminate duplicates Z: 8 3.651 1.609 0.029 0.445 0.714 0.571 CA 1.234 8 residues pruned to eliminate duplicates Z: 21 12.858 1.817 0.234 0.480 0.950 0.700 CB 1.378 21 residues pruned to eliminate duplicates Z: 6 4.009 1.244 0.088 0.773 1.000 0.400 C 1.040 Z: 17 25.968 1.782 0.807 0.920 1.000 0.875 CB 1.419 17 residues pruned to eliminate duplicates Z: 11 5.591 1.568 0.530 0.310 0.800 0.200 CB 1.138 11 residues pruned to eliminate duplicates Z: 12 10.182 1.602 0.674 0.792 0.909 0.636 CB 0.975 12 residues pruned to eliminate duplicates Z: 8 12.204 1.638 0.532 0.846 1.000 0.714 CB 1.366 8 residues pruned to eliminate duplicates Z: 9 8.369 1.571 0.616 0.518 1.000 0.625 CA 1.144 Z: 13 7.181 1.667 0.618 0.377 0.667 0.583 N 1.313 13 residues pruned to eliminate duplicates Z: 13 13.479 1.656 0.830 0.906 0.917 0.417 CB 0.996 13 residues pruned to eliminate duplicates Z: 24 35.646 1.945 1.139 0.915 0.957 0.565 CA 1.320 24 residues pruned to eliminate duplicates Z: 15 16.862 1.685 0.695 0.905 0.929 0.571 CB 1.210 15 residues pruned to eliminate duplicates Z: 6 5.111 1.420 0.601 0.412 1.000 0.600 CA 1.102 6 residues pruned to eliminate duplicates Z: 10 5.921 1.499 0.631 0.327 0.889 0.444 CB 1.098 4 residues pruned to eliminate duplicates Z: 7 7.520 1.787 0.347 0.624 1.000 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 10 16.358 1.992 0.424 0.843 1.000 0.667 CA 1.432 10 residues pruned to eliminate duplicates Z: 13 7.752 1.393 0.402 0.847 1.000 0.750 CB 0.851 13 residues pruned to eliminate duplicates Z: 13 14.414 1.622 0.627 0.913 1.000 0.583 CB 1.115 13 residues pruned to eliminate duplicates Z: 13 13.967 1.723 0.973 0.879 1.000 0.667 CB 0.860 13 residues pruned to eliminate duplicates Z: 8 2.529 1.055 0.465 0.526 0.857 0.429 C 0.703 Z: 11 6.044 1.441 0.547 0.372 0.900 0.600 CA 1.092 11 residues pruned to eliminate duplicates Z: 14 20.802 1.862 0.757 0.906 0.846 0.769 CA 1.482 14 residues pruned to eliminate duplicates Z: 13 15.394 1.604 0.644 0.880 1.000 0.833 CA 1.221 13 residues pruned to eliminate duplicates Z: 8 7.111 1.978 0.868 0.736 0.857 0.857 CB 0.687 8 residues pruned to eliminate duplicates Z: 9 3.381 1.485 0.252 0.649 0.875 0.625 CB 0.639 9 residues pruned to eliminate duplicates Z: 14 27.711 2.006 0.933 0.909 1.000 0.769 CB 1.407 15 residues pruned to eliminate duplicates 6 1.009 1.499 0.384 0.299 0.800 0.600 CB 0.340 ? Z: 16 13.324 1.825 0.723 0.444 1.000 0.800 CB 1.159 21 residues pruned to eliminate duplicates 632 residues left after pruning, divided into chains as follows: A: 25 B: 6 C: 11 D: 13 E: 14 F: 13 G: 6 H: 13 I: 7 J: 19 K: 17 L: 14 M: 16 N: 19 O: 10 P: 13 Q: 20 R: 53 S: 9 T: 19 U: 28 V: 19 W: 10 X: 29 Y: 7 Z: 11 Z: 31 Z: 9 Z: 24 Z: 14 Z: 20 Z: 14 Z: 28 Z: 45 Z: 26 CC for partial structure against native data = 32.20 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.450, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.640, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.651, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.655, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.659, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.660, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.662, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3056 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 792 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 25.436 1.953 0.625 0.927 1.000 0.929 CB 1.501 B: 7 9.767 2.092 0.275 0.656 1.000 0.500 CB 1.293 C: 25 32.269 2.093 0.595 0.921 0.958 0.875 CB 1.449 D: 9 20.239 2.277 0.668 0.819 1.000 0.625 CB 1.429 10 residues pruned to eliminate duplicates E: 13 26.354 2.126 0.669 0.906 1.000 0.750 CA 1.525 F: 20 21.702 1.831 0.433 0.880 0.947 0.842 CA 1.451 G: 24 37.052 2.075 0.764 0.942 1.000 0.913 CA 1.464 24 residues pruned to eliminate duplicates H: 16 28.169 2.105 0.786 0.903 1.000 0.800 CA 1.380 I: 18 32.211 1.972 0.958 0.905 1.000 0.941 CA 1.440 J: 14 22.730 1.990 0.714 0.921 1.000 0.846 CB 1.301 K: 15 25.047 2.054 0.528 0.919 1.000 0.857 CB 1.503 14 residues pruned to eliminate duplicates L: 16 29.030 2.102 0.912 0.858 1.000 0.667 CA 1.374 16 residues pruned to eliminate duplicates M: 13 24.659 2.010 0.700 0.912 1.000 0.833 CB 1.475 N: 12 25.246 2.022 0.720 0.877 1.000 0.818 CA 1.589 12 residues pruned to eliminate duplicates O: 15 26.268 2.006 0.662 0.922 1.000 1.000 CA 1.481 13 residues pruned to eliminate duplicates P: 12 18.606 1.893 0.368 0.928 1.000 1.000 CA 1.516 Q: 25 29.190 2.088 0.510 0.890 1.000 0.833 CA 1.360 25 residues pruned to eliminate duplicates R: 19 21.772 1.848 0.528 0.875 0.944 0.778 CA 1.400 19 residues pruned to eliminate duplicates S: 25 37.395 2.078 0.910 0.924 1.000 0.875 CA 1.351 25 residues pruned to eliminate duplicates T: 11 20.673 2.143 0.614 0.921 1.000 0.800 CA 1.330 U: 24 28.236 2.081 0.478 0.882 1.000 0.783 CA 1.386 24 residues pruned to eliminate duplicates V: 14 28.752 2.041 0.879 0.908 1.000 0.769 CA 1.476 15 residues pruned to eliminate duplicates W: 26 34.992 2.104 0.598 0.914 1.000 0.880 CA 1.472 25 residues pruned to eliminate duplicates X: 25 43.657 2.090 1.070 0.914 0.958 0.542 CA 1.520 24 residues pruned to eliminate duplicates Y: 12 18.448 1.950 0.610 0.894 1.000 1.000 CA 1.272 12 residues pruned to eliminate duplicates Z: 14 21.970 2.022 0.535 0.906 1.000 1.000 CA 1.396 14 residues pruned to eliminate duplicates Z: 19 20.723 1.819 0.556 0.892 0.944 0.722 CA 1.312 19 residues pruned to eliminate duplicates Z: 16 21.674 1.863 0.660 0.894 1.000 0.933 CA 1.298 Z: 19 26.078 1.871 0.701 0.898 0.944 0.722 CB 1.463 20 residues pruned to eliminate duplicates 6 1.430 1.556 0.234 0.256 0.800 0.600 CB 0.551 ? Z: 15 27.621 1.988 0.898 0.899 1.000 0.786 CA 1.399 14 residues pruned to eliminate duplicates Z: 11 23.932 2.128 0.964 0.891 0.900 0.800 CB 1.446 11 residues pruned to eliminate duplicates Z: 18 32.684 2.009 1.062 0.889 1.000 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 19 24.636 1.931 0.837 0.834 0.889 0.778 CB 1.381 19 residues pruned to eliminate duplicates Z: 16 23.514 1.963 0.919 0.890 1.000 0.667 CA 1.159 Z: 15 24.155 1.859 1.031 0.823 0.929 0.714 CA 1.391 14 residues pruned to eliminate duplicates Z: 13 24.317 1.994 0.629 0.868 0.917 0.583 CA 1.723 13 residues pruned to eliminate duplicates Z: 11 20.836 2.132 0.701 0.855 1.000 0.800 CA 1.341 10 residues pruned to eliminate duplicates Z: 16 15.961 1.918 0.147 0.896 1.000 0.933 CA 1.342 16 residues pruned to eliminate duplicates Z: 26 25.852 2.038 0.470 0.883 1.000 0.880 CA 1.248 26 residues pruned to eliminate duplicates Z: 25 25.027 2.046 0.301 0.927 1.000 0.958 CA 1.345 26 residues pruned to eliminate duplicates Z: 24 42.488 2.128 1.092 0.906 0.957 0.565 CB 1.480 24 residues pruned to eliminate duplicates Z: 19 25.484 1.878 0.652 0.863 0.944 0.556 CB 1.504 19 residues pruned to eliminate duplicates Z: 13 22.402 2.099 0.612 0.879 1.000 0.917 CB 1.385 14 residues pruned to eliminate duplicates Z: 12 13.281 2.073 0.138 0.863 0.909 0.727 CB 1.370 Z: 15 24.146 2.016 0.895 0.911 0.857 0.643 CB 1.398 14 residues pruned to eliminate duplicates Z: 15 25.679 2.119 0.757 0.861 0.929 0.500 CA 1.459 15 residues pruned to eliminate duplicates Z: 14 25.093 2.112 0.599 0.915 1.000 0.692 CA 1.456 14 residues pruned to eliminate duplicates Z: 19 27.976 1.909 0.927 0.884 0.944 0.833 CB 1.372 19 residues pruned to eliminate duplicates Z: 17 16.544 1.751 0.846 0.897 0.938 0.562 CB 0.977 Z: 11 8.673 1.868 0.363 0.510 0.900 0.500 CA 1.185 Z: 19 25.847 1.864 0.720 0.899 0.944 0.722 CB 1.438 19 residues pruned to eliminate duplicates Z: 25 31.416 2.129 0.614 0.906 0.917 0.875 CA 1.449 25 residues pruned to eliminate duplicates Z: 13 18.932 2.131 0.373 0.897 1.000 0.833 CA 1.337 13 residues pruned to eliminate duplicates Z: 8 12.741 1.886 0.824 0.821 1.000 0.714 CB 1.059 Z: 8 3.692 1.618 0.827 0.211 0.714 0.429 CB 0.930 Z: 15 20.680 1.903 0.861 0.885 0.929 0.429 CB 1.214 14 residues pruned to eliminate duplicates Z: 7 6.706 1.822 0.165 0.808 1.000 0.500 CB 0.986 Z: 24 42.537 2.129 1.079 0.911 1.000 0.913 CA 1.421 24 residues pruned to eliminate duplicates Z: 11 18.306 2.065 0.570 0.862 0.900 0.700 CB 1.456 11 residues pruned to eliminate duplicates Z: 23 48.516 2.171 1.304 0.905 1.000 0.636 CB 1.472 24 residues pruned to eliminate duplicates Z: 11 25.536 2.033 1.073 0.913 1.000 1.000 CA 1.356 11 residues pruned to eliminate duplicates Z: 15 18.020 1.888 0.411 0.820 1.000 0.714 CB 1.369 12 residues pruned to eliminate duplicates Z: 11 2.775 1.764 0.564 0.149 0.500 0.200 CB 0.980 Z: 11 18.883 1.803 0.882 0.882 0.900 0.400 N 1.415 Z: 10 20.268 2.074 0.749 0.870 1.000 0.889 CB 1.359 10 residues pruned to eliminate duplicates Z: 24 26.642 1.986 0.423 0.928 1.000 0.913 CA 1.377 24 residues pruned to eliminate duplicates Z: 12 22.103 1.747 1.042 0.925 1.000 0.545 CA 1.311 Z: 13 14.341 1.973 0.149 0.891 1.000 0.833 CA 1.314 13 residues pruned to eliminate duplicates Z: 18 25.927 1.969 1.009 0.858 1.000 0.588 CB 1.171 16 residues pruned to eliminate duplicates Z: 15 25.963 1.984 0.792 0.926 1.000 0.643 CB 1.368 16 residues pruned to eliminate duplicates Z: 15 20.845 2.011 0.545 0.871 1.000 0.714 CB 1.308 15 residues pruned to eliminate duplicates Z: 21 40.823 2.102 1.228 0.904 0.950 0.500 CB 1.461 21 residues pruned to eliminate duplicates Z: 17 16.941 1.890 0.491 0.476 1.000 0.625 CA 1.540 Z: 19 27.174 1.940 0.691 0.896 1.000 0.778 CB 1.399 19 residues pruned to eliminate duplicates Z: 9 6.173 1.689 0.238 0.508 0.875 0.750 CB 1.184 Z: 10 13.860 1.812 0.766 0.668 0.889 0.778 N 1.390 Z: 12 22.949 1.944 0.624 0.885 1.000 1.000 CA 1.582 12 residues pruned to eliminate duplicates Z: 15 16.057 1.872 0.522 0.842 0.929 0.786 CB 1.209 Z: 22 48.271 2.200 1.339 0.923 0.952 0.476 CB 1.511 22 residues pruned to eliminate duplicates Z: 10 7.133 1.925 0.032 0.626 0.889 0.778 CB 1.196 Z: 15 22.628 2.018 0.585 0.900 0.929 0.571 CB 1.454 15 residues pruned to eliminate duplicates Z: 19 23.284 1.871 0.427 0.899 1.000 0.833 CA 1.470 19 residues pruned to eliminate duplicates Z: 13 22.106 1.995 0.798 0.862 0.917 0.917 CA 1.425 12 residues pruned to eliminate duplicates Z: 6 4.429 1.709 0.279 0.627 1.000 0.800 CB 0.804 Z: 15 12.817 1.639 0.150 0.872 1.000 0.786 CB 1.325 12 residues pruned to eliminate duplicates Z: 17 18.261 1.687 0.584 0.844 0.938 0.688 CA 1.355 11 residues pruned to eliminate duplicates Z: 14 21.997 2.070 0.752 0.902 0.923 0.692 CA 1.300 14 residues pruned to eliminate duplicates Z: 33 29.568 2.024 0.878 0.611 0.875 0.562 CB 1.415 33 residues pruned to eliminate duplicates Z: 15 22.642 2.098 0.639 0.831 0.857 0.571 CA 1.542 15 residues pruned to eliminate duplicates Z: 6 8.097 1.553 0.642 0.800 1.000 0.600 CB 1.093 Z: 13 15.474 1.946 0.468 0.829 0.917 0.833 CB 1.284 13 residues pruned to eliminate duplicates Z: 41 25.389 2.011 0.543 0.521 0.925 0.625 CB 1.369 15 residues pruned to eliminate duplicates Z: 15 27.454 1.981 0.849 0.892 1.000 0.571 CB 1.440 15 residues pruned to eliminate duplicates Z: 11 10.893 2.047 0.461 0.602 1.000 0.900 CB 1.045 Z: 18 25.248 1.935 1.056 0.926 1.000 0.588 CB 1.080 19 residues pruned to eliminate duplicates Z: 13 22.169 2.002 0.793 0.879 0.917 0.833 CA 1.411 13 residues pruned to eliminate duplicates Z: 8 9.875 1.781 0.135 0.896 1.000 0.857 CB 1.323 Z: 9 15.574 1.965 0.848 0.819 1.000 0.875 CA 1.150 Z: 13 22.175 1.979 0.627 0.902 1.000 1.000 CA 1.418 13 residues pruned to eliminate duplicates Z: 9 11.917 1.651 0.486 0.833 1.000 0.750 CA 1.288 8 residues pruned to eliminate duplicates Z: 12 21.876 2.015 0.651 0.882 1.000 1.000 CA 1.434 12 residues pruned to eliminate duplicates Z: 45 32.353 1.931 0.727 0.674 0.932 0.682 CB 1.337 24 residues pruned to eliminate duplicates Z: 19 25.525 1.874 0.589 0.886 0.944 0.778 CB 1.544 19 residues pruned to eliminate duplicates Z: 15 12.345 1.770 1.098 0.816 0.857 0.500 CB 0.787 11 residues pruned to eliminate duplicates Z: 15 23.408 1.957 0.492 0.902 1.000 0.857 CB 1.529 15 residues pruned to eliminate duplicates Z: 15 25.006 1.904 0.854 0.929 1.000 0.571 CB 1.324 15 residues pruned to eliminate duplicates Z: 11 9.020 1.716 0.289 0.628 0.900 0.400 N 1.271 Z: 25 20.293 1.932 0.504 0.580 0.958 0.583 CB 1.378 15 residues pruned to eliminate duplicates Z: 10 9.476 1.992 0.159 0.644 1.000 0.556 CA 1.196 11 residues pruned to eliminate duplicates Z: 15 20.480 1.920 0.602 0.754 0.929 0.714 CB 1.528 15 residues pruned to eliminate duplicates Z: 12 15.921 2.115 0.167 0.908 1.000 0.818 CB 1.381 12 residues pruned to eliminate duplicates Z: 9 6.199 1.740 0.191 0.611 0.875 0.375 CB 1.088 9 residues pruned to eliminate duplicates Z: 24 39.458 2.174 0.727 0.920 1.000 0.826 CB 1.543 24 residues pruned to eliminate duplicates Z: 8 11.673 1.861 0.671 0.847 0.857 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 11 21.168 2.118 0.673 0.923 1.000 0.900 CA 1.327 11 residues pruned to eliminate duplicates Z: 16 19.552 1.887 0.598 0.870 0.867 0.733 CB 1.410 15 residues pruned to eliminate duplicates Z: 15 15.562 2.047 0.467 0.585 0.929 0.643 CB 1.375 19 residues pruned to eliminate duplicates Z: 12 4.712 1.831 0.222 0.437 0.818 0.545 CB 0.829 11 residues pruned to eliminate duplicates Z: 15 23.270 2.022 0.485 0.886 1.000 0.786 CA 1.495 15 residues pruned to eliminate duplicates Z: 13 20.881 1.972 0.519 0.919 1.000 0.917 CA 1.418 13 residues pruned to eliminate duplicates Z: 11 10.416 1.777 0.660 0.910 1.000 0.900 CB 0.792 11 residues pruned to eliminate duplicates Z: 8 5.924 1.865 -0.194 0.713 1.000 0.571 CB 1.229 8 residues pruned to eliminate duplicates Z: 13 16.595 1.691 0.582 0.888 1.000 1.000 N 1.291 13 residues pruned to eliminate duplicates Z: 45 21.067 1.828 0.396 0.551 0.932 0.636 CB 1.270 35 residues pruned to eliminate duplicates Z: 13 22.114 1.970 0.827 0.901 0.917 0.667 CB 1.381 14 residues pruned to eliminate duplicates Z: 14 22.877 2.021 0.862 0.887 1.000 0.538 CB 1.216 14 residues pruned to eliminate duplicates Z: 14 16.594 1.908 0.130 0.927 1.000 1.000 CB 1.495 14 residues pruned to eliminate duplicates Z: 13 15.362 1.894 0.403 0.847 1.000 0.833 CB 1.240 13 residues pruned to eliminate duplicates Z: 11 8.343 1.809 0.229 0.610 0.900 0.700 CB 1.188 10 residues pruned to eliminate duplicates Z: 20 10.200 1.877 0.360 0.300 0.789 0.316 CB 1.450 20 residues pruned to eliminate duplicates Z: 28 12.550 1.833 0.306 0.446 0.926 0.444 CB 1.152 21 residues pruned to eliminate duplicates Z: 16 31.793 2.066 1.025 0.934 1.000 0.733 CA 1.368 16 residues pruned to eliminate duplicates Z: 15 24.633 1.968 1.011 0.821 1.000 0.714 CB 1.259 15 residues pruned to eliminate duplicates Z: 15 19.832 1.861 0.826 0.864 1.000 0.857 CB 1.144 16 residues pruned to eliminate duplicates Z: 20 21.533 1.689 0.708 0.843 0.947 0.842 CA 1.346 17 residues pruned to eliminate duplicates Z: 6 4.984 1.711 0.576 0.582 1.000 0.600 CB 0.764 Z: 7 5.775 1.737 0.340 0.813 0.833 0.500 CB 0.926 Z: 14 26.820 1.997 0.803 0.914 1.000 0.692 CA 1.462 14 residues pruned to eliminate duplicates Z: 24 49.077 2.147 1.276 0.911 0.957 0.652 CB 1.552 24 residues pruned to eliminate duplicates Z: 15 32.247 2.107 0.792 0.915 1.000 0.929 CA 1.613 15 residues pruned to eliminate duplicates Z: 9 13.890 1.834 0.551 0.860 1.000 0.875 CB 1.270 8 residues pruned to eliminate duplicates Z: 20 21.287 1.793 0.493 0.877 0.947 0.842 CB 1.398 20 residues pruned to eliminate duplicates Z: 14 7.368 1.741 0.304 0.355 0.846 0.462 CB 1.244 Z: 14 20.933 1.756 0.757 0.717 1.000 0.615 CB 1.546 Z: 19 20.767 1.667 0.640 0.843 0.944 0.833 N 1.411 19 residues pruned to eliminate duplicates Z: 15 21.668 1.968 0.583 0.835 1.000 0.714 CB 1.393 15 residues pruned to eliminate duplicates Z: 13 15.053 1.663 0.760 0.789 0.917 0.417 CB 1.257 13 residues pruned to eliminate duplicates Z: 13 17.842 1.662 0.902 0.895 1.000 0.667 CA 1.168 13 residues pruned to eliminate duplicates Z: 14 22.937 2.008 0.716 0.906 0.923 0.846 CB 1.422 14 residues pruned to eliminate duplicates Z: 19 12.278 1.800 0.377 0.413 0.889 0.667 CB 1.439 22 residues pruned to eliminate duplicates Z: 24 44.504 2.154 1.006 0.908 1.000 0.826 CA 1.525 24 residues pruned to eliminate duplicates Z: 18 18.456 1.919 0.740 0.533 0.882 0.824 CB 1.471 18 residues pruned to eliminate duplicates Z: 17 24.590 2.014 0.803 0.910 1.000 0.875 CB 1.201 17 residues pruned to eliminate duplicates Z: 14 9.594 1.828 0.326 0.397 0.923 0.462 CB 1.326 13 residues pruned to eliminate duplicates Z: 14 10.856 1.930 0.573 0.424 0.769 0.385 CB 1.395 6 residues pruned to eliminate duplicates Z: 18 23.245 1.932 0.806 0.910 1.000 0.941 CB 1.146 18 residues pruned to eliminate duplicates Z: 15 5.773 1.652 0.342 0.406 0.714 0.571 CB 1.076 15 residues pruned to eliminate duplicates Z: 14 23.329 2.084 0.827 0.935 0.923 0.769 CB 1.282 14 residues pruned to eliminate duplicates Z: 12 16.567 1.751 0.842 0.893 0.909 0.727 CA 1.223 12 residues pruned to eliminate duplicates Z: 16 18.697 1.843 0.434 0.866 1.000 0.867 CB 1.337 16 residues pruned to eliminate duplicates Z: 13 18.593 1.697 0.896 0.921 1.000 0.833 CA 1.174 13 residues pruned to eliminate duplicates Z: 17 15.629 1.723 0.847 0.923 0.938 0.875 CB 0.920 17 residues pruned to eliminate duplicates Z: 25 19.172 2.078 0.415 0.639 0.833 0.708 CB 1.403 25 residues pruned to eliminate duplicates Z: 25 27.007 2.032 0.600 0.893 0.958 0.792 CA 1.270 25 residues pruned to eliminate duplicates Z: 12 12.954 1.571 0.640 0.779 1.000 0.727 CB 1.185 12 residues pruned to eliminate duplicates Z: 15 25.446 1.965 0.589 0.915 1.000 0.643 CB 1.539 15 residues pruned to eliminate duplicates Z: 12 13.852 1.749 0.732 0.841 0.909 0.455 CB 1.130 12 residues pruned to eliminate duplicates Z: 17 8.876 1.817 0.384 0.333 0.875 0.438 CB 1.210 17 residues pruned to eliminate duplicates Z: 12 16.665 1.972 0.727 0.824 0.818 0.636 CA 1.361 12 residues pruned to eliminate duplicates Z: 9 9.223 1.678 0.254 0.884 0.875 0.750 CA 1.280 9 residues pruned to eliminate duplicates Z: 17 26.138 2.010 0.877 0.897 1.000 0.875 CA 1.241 17 residues pruned to eliminate duplicates Z: 16 25.629 1.877 0.810 0.923 0.933 0.867 CA 1.467 16 residues pruned to eliminate duplicates Z: 7 13.120 1.894 0.554 0.887 1.000 0.833 N 1.312 7 residues pruned to eliminate duplicates Z: 16 22.259 1.855 0.699 0.842 0.933 0.667 CB 1.455 16 residues pruned to eliminate duplicates Z: 15 27.117 2.094 0.789 0.870 1.000 0.714 CA 1.413 15 residues pruned to eliminate duplicates Z: 15 21.760 2.089 0.680 0.902 1.000 0.786 CA 1.182 15 residues pruned to eliminate duplicates Z: 9 16.347 1.760 0.901 0.882 1.000 0.750 CB 1.250 9 residues pruned to eliminate duplicates Z: 14 23.922 2.080 0.706 0.932 1.000 1.000 CB 1.305 14 residues pruned to eliminate duplicates Z: 8 6.119 1.795 0.176 0.707 0.714 0.429 CB 1.270 8 residues pruned to eliminate duplicates Z: 12 13.527 1.833 0.894 0.875 1.000 0.818 CB 0.854 13 residues pruned to eliminate duplicates Z: 10 11.920 2.072 0.306 0.790 1.000 0.889 CA 1.139 10 residues pruned to eliminate duplicates Z: 6 6.156 1.778 0.473 0.389 1.000 0.600 CA 1.182 8 residues pruned to eliminate duplicates Z: 45 23.600 1.863 0.440 0.559 0.932 0.682 CB 1.345 44 residues pruned to eliminate duplicates Z: 14 23.272 1.893 0.914 0.885 0.923 0.846 CA 1.394 13 residues pruned to eliminate duplicates Z: 12 19.900 1.815 0.891 0.932 1.000 0.727 CA 1.221 10 residues pruned to eliminate duplicates Z: 10 21.867 1.941 1.066 0.867 1.000 0.556 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 4.202 1.476 0.345 0.439 0.875 0.625 CB 0.910 Z: 9 4.206 1.603 0.235 0.586 0.750 0.750 CB 0.922 Z: 24 22.776 1.867 0.705 0.590 0.957 0.739 CA 1.431 16 residues pruned to eliminate duplicates Z: 6 5.440 1.549 1.013 0.376 0.800 0.400 N 1.112 6 residues pruned to eliminate duplicates Z: 14 12.249 1.952 0.398 0.879 0.923 0.769 CB 0.977 14 residues pruned to eliminate duplicates Z: 19 20.591 1.916 0.696 0.823 0.944 0.667 CA 1.196 19 residues pruned to eliminate duplicates Z: 19 24.089 1.913 0.512 0.905 1.000 0.944 CA 1.397 19 residues pruned to eliminate duplicates Z: 11 27.548 2.164 0.867 0.896 1.000 0.900 CB 1.545 12 residues pruned to eliminate duplicates Z: 16 22.529 1.817 0.978 0.822 1.000 0.600 CB 1.225 16 residues pruned to eliminate duplicates Z: 8 3.775 1.575 0.165 0.349 0.857 0.429 N 1.069 Z: 11 4.894 1.675 0.547 0.234 0.800 0.200 CB 1.017 Z: 6 5.680 1.707 0.449 0.505 0.800 0.400 CA 1.278 Z: 18 25.099 1.900 0.558 0.901 1.000 0.824 CA 1.468 18 residues pruned to eliminate duplicates Z: 13 9.838 1.765 0.074 0.711 1.000 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 11 27.292 2.119 1.168 0.909 0.900 0.600 CA 1.481 11 residues pruned to eliminate duplicates Z: 19 21.002 1.934 0.751 0.850 0.889 0.556 CB 1.219 18 residues pruned to eliminate duplicates Z: 24 48.937 2.175 1.144 0.916 1.000 0.609 CA 1.544 24 residues pruned to eliminate duplicates Z: 13 27.292 2.042 0.957 0.927 1.000 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 12 13.123 1.534 0.547 0.819 1.000 0.909 N 1.265 12 residues pruned to eliminate duplicates Z: 11 13.044 1.890 0.600 0.887 1.000 0.800 CB 0.984 11 residues pruned to eliminate duplicates Z: 27 42.600 1.997 1.103 0.912 1.000 0.615 CB 1.409 27 residues pruned to eliminate duplicates Z: 10 17.999 2.057 0.538 0.895 1.000 0.889 CB 1.359 10 residues pruned to eliminate duplicates Z: 14 21.224 1.920 0.807 0.870 0.923 0.846 CB 1.342 15 residues pruned to eliminate duplicates Z: 7 3.349 1.646 0.383 0.303 0.667 0.500 CB 1.123 Z: 9 8.310 1.671 0.172 0.826 1.000 0.750 CA 1.132 9 residues pruned to eliminate duplicates Z: 19 26.613 1.838 0.721 0.895 1.000 0.556 CB 1.422 19 residues pruned to eliminate duplicates Z: 11 12.719 1.844 0.964 0.891 0.900 0.800 CB 0.887 12 residues pruned to eliminate duplicates Z: 8 6.125 1.329 0.470 0.863 1.000 0.429 CA 0.869 8 residues pruned to eliminate duplicates Z: 15 27.977 2.007 1.005 0.899 0.929 0.714 CA 1.431 15 residues pruned to eliminate duplicates Z: 11 20.756 2.073 0.654 0.886 1.000 1.000 CA 1.381 11 residues pruned to eliminate duplicates Z: 8 9.975 1.999 0.324 0.766 0.857 0.714 CB 1.313 8 residues pruned to eliminate duplicates 7 1.701 1.548 -0.060 0.275 1.000 0.500 CB 0.616 ? Z: 18 25.939 2.011 1.136 0.884 0.941 0.588 CB 1.124 18 residues pruned to eliminate duplicates Z: 16 27.209 1.900 0.849 0.889 1.000 0.533 CB 1.439 16 residues pruned to eliminate duplicates Z: 12 14.986 1.718 0.528 0.895 1.000 0.727 CA 1.234 12 residues pruned to eliminate duplicates Z: 12 21.323 2.067 0.582 0.901 1.000 0.909 CA 1.404 12 residues pruned to eliminate duplicates Z: 17 20.205 1.687 0.631 0.838 0.938 0.750 CA 1.464 17 residues pruned to eliminate duplicates Z: 42 25.871 1.871 0.950 0.574 0.902 0.463 CB 1.143 41 residues pruned to eliminate duplicates Z: 19 23.097 1.809 0.641 0.926 0.944 0.722 CA 1.362 19 residues pruned to eliminate duplicates Z: 14 9.439 1.631 0.505 0.535 0.846 0.538 CB 1.217 Z: 15 14.296 1.744 0.546 0.784 0.857 0.286 CB 1.288 13 residues pruned to eliminate duplicates Z: 24 8.920 1.770 0.648 0.288 0.652 0.435 CB 1.241 14 residues pruned to eliminate duplicates Z: 15 15.922 1.851 0.410 0.812 1.000 0.786 CB 1.243 15 residues pruned to eliminate duplicates Z: 12 12.113 1.799 0.554 0.483 0.909 0.636 CA 1.463 12 residues pruned to eliminate duplicates Z: 14 15.136 1.811 0.444 0.882 0.846 0.538 CB 1.373 14 residues pruned to eliminate duplicates Z: 15 10.148 1.657 0.708 0.413 0.786 0.571 CA 1.336 11 residues pruned to eliminate duplicates Z: 13 10.430 1.843 0.441 0.587 0.833 0.500 CB 1.252 13 residues pruned to eliminate duplicates Z: 20 18.421 1.568 0.628 0.803 0.947 0.684 CA 1.341 19 residues pruned to eliminate duplicates Z: 26 41.274 2.070 1.018 0.893 1.000 0.760 CA 1.418 26 residues pruned to eliminate duplicates Z: 9 6.204 1.795 0.261 0.260 0.875 0.375 CB 1.459 Z: 6 3.143 1.511 0.191 0.452 0.800 0.400 N 1.026 Z: 13 21.488 2.036 0.944 0.868 0.917 0.750 CB 1.249 13 residues pruned to eliminate duplicates Z: 14 23.096 2.044 0.653 0.769 1.000 0.769 CA 1.495 13 residues pruned to eliminate duplicates Z: 15 29.821 2.112 0.831 0.923 1.000 0.571 CA 1.449 15 residues pruned to eliminate duplicates Z: 16 9.288 1.832 0.738 0.215 0.800 0.533 CB 1.316 16 residues pruned to eliminate duplicates Z: 7 9.737 2.015 0.815 0.819 0.833 0.667 CB 0.989 7 residues pruned to eliminate duplicates Z: 29 20.240 1.887 0.610 0.522 0.857 0.679 CA 1.438 29 residues pruned to eliminate duplicates Z: 14 15.498 1.879 0.620 0.832 0.923 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 7 8.122 1.838 0.711 0.717 0.667 0.333 CA 1.299 7 residues pruned to eliminate duplicates Z: 15 17.664 1.913 0.370 0.862 1.000 0.857 CB 1.322 15 residues pruned to eliminate duplicates Z: 8 3.805 1.791 0.013 0.400 0.857 0.714 CB 1.028 Z: 9 9.079 2.050 0.175 0.741 1.000 0.875 CA 1.073 11 residues pruned to eliminate duplicates Z: 8 3.572 1.501 0.527 0.408 1.000 0.429 CB 0.649 Z: 7 3.802 1.557 0.570 0.392 0.667 0.667 CB 1.067 7 residues pruned to eliminate duplicates Z: 14 27.598 2.048 0.661 0.938 1.000 0.923 CB 1.564 14 residues pruned to eliminate duplicates Z: 11 12.081 2.111 0.458 0.303 0.900 0.400 CA 1.717 11 residues pruned to eliminate duplicates Z: 14 8.354 1.542 0.400 0.503 1.000 0.385 CB 1.070 14 residues pruned to eliminate duplicates Z: 14 17.081 1.929 0.467 0.889 1.000 0.538 CB 1.205 14 residues pruned to eliminate duplicates Z: 16 11.747 1.770 0.881 0.461 0.933 0.400 CB 1.016 17 residues pruned to eliminate duplicates Z: 26 21.465 1.959 0.557 0.586 0.920 0.640 CA 1.409 26 residues pruned to eliminate duplicates Z: 15 22.505 2.035 0.583 0.909 0.929 0.857 CA 1.428 15 residues pruned to eliminate duplicates Z: 18 23.580 2.028 0.716 0.694 1.000 0.647 CB 1.377 18 residues pruned to eliminate duplicates Z: 14 13.015 1.908 0.311 0.896 1.000 0.769 CB 1.034 14 residues pruned to eliminate duplicates Z: 15 16.495 1.954 0.179 0.906 1.000 0.929 CA 1.362 15 residues pruned to eliminate duplicates Z: 11 5.227 1.725 0.584 0.419 0.700 0.400 CB 0.940 11 residues pruned to eliminate duplicates Z: 7 3.890 1.594 0.348 0.507 0.667 0.667 CB 1.101 7 residues pruned to eliminate duplicates Z: 15 6.457 1.834 0.487 0.245 0.714 0.143 CB 1.189 11 residues pruned to eliminate duplicates Z: 16 20.011 1.950 0.770 0.734 0.933 0.533 CB 1.299 16 residues pruned to eliminate duplicates Z: 9 10.044 1.639 0.311 0.895 1.000 0.750 CA 1.185 9 residues pruned to eliminate duplicates Z: 7 2.614 1.621 0.498 0.336 0.667 0.500 CB 0.788 Z: 19 19.138 1.779 0.480 0.891 0.944 0.778 CA 1.304 19 residues pruned to eliminate duplicates Z: 36 21.876 1.872 0.678 0.618 0.914 0.629 CB 1.151 38 residues pruned to eliminate duplicates Z: 9 8.416 1.734 0.651 0.433 1.000 0.875 CA 1.114 6 residues pruned to eliminate duplicates Z: 12 20.525 1.982 0.504 0.862 0.909 0.727 CA 1.676 12 residues pruned to eliminate duplicates Z: 11 20.586 2.038 0.686 0.840 0.900 0.800 CA 1.571 11 residues pruned to eliminate duplicates Z: 11 9.097 1.543 0.367 0.912 1.000 1.000 CA 0.966 Z: 9 9.824 1.704 0.515 0.695 1.000 0.625 CB 1.126 2 residues pruned to eliminate duplicates Z: 12 16.499 1.699 0.768 0.885 1.000 0.818 CA 1.196 12 residues pruned to eliminate duplicates Z: 6 8.322 2.017 0.568 0.490 0.800 0.600 CB 1.486 Z: 11 7.866 1.891 0.119 0.589 0.800 0.600 CB 1.350 19 residues pruned to eliminate duplicates Z: 12 10.168 1.509 0.617 0.856 0.909 0.818 CA 1.019 11 residues pruned to eliminate duplicates Z: 17 18.067 1.704 0.595 0.831 0.875 0.750 CB 1.427 17 residues pruned to eliminate duplicates Z: 17 22.965 1.942 0.830 0.898 1.000 0.625 CB 1.155 17 residues pruned to eliminate duplicates Z: 8 18.810 1.894 0.962 0.844 1.000 0.857 CB 1.423 8 residues pruned to eliminate duplicates Z: 28 25.530 2.046 0.689 0.576 1.000 0.667 CB 1.322 28 residues pruned to eliminate duplicates Z: 17 19.218 1.690 0.561 0.832 0.938 0.562 N 1.458 17 residues pruned to eliminate duplicates Z: 12 15.755 2.028 0.253 0.890 1.000 0.636 CB 1.345 12 residues pruned to eliminate duplicates Z: 12 9.639 1.739 0.642 0.497 1.000 0.455 CB 1.021 12 residues pruned to eliminate duplicates Z: 22 14.474 1.859 0.574 0.391 0.810 0.571 CA 1.496 17 residues pruned to eliminate duplicates Z: 15 6.726 1.601 0.254 0.320 1.000 0.571 CB 1.092 15 residues pruned to eliminate duplicates Z: 10 13.408 1.682 0.614 0.833 1.000 0.889 CB 1.235 10 residues pruned to eliminate duplicates Z: 15 25.442 2.080 0.720 0.897 0.929 0.786 CA 1.466 15 residues pruned to eliminate duplicates Z: 9 6.010 1.458 0.487 0.570 0.875 0.375 N 1.048 Z: 16 23.012 1.737 0.729 0.904 1.000 0.733 CA 1.409 16 residues pruned to eliminate duplicates Z: 9 15.263 1.795 0.806 0.797 1.000 0.500 CA 1.283 9 residues pruned to eliminate duplicates Z: 12 8.838 1.930 0.527 0.259 0.909 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 19 10.666 1.841 0.358 0.409 0.833 0.556 CA 1.327 19 residues pruned to eliminate duplicates Z: 11 10.446 1.737 0.459 0.900 0.900 0.900 CB 1.034 11 residues pruned to eliminate duplicates Z: 35 15.664 1.770 0.454 0.528 0.824 0.324 CB 1.233 38 residues pruned to eliminate duplicates Z: 24 35.863 2.101 0.692 0.894 1.000 0.870 CA 1.508 24 residues pruned to eliminate duplicates Z: 12 3.381 1.478 0.087 0.213 0.818 0.273 CB 1.087 Z: 10 10.938 1.798 0.326 0.869 1.000 1.000 CA 1.117 10 residues pruned to eliminate duplicates Z: 8 4.052 1.729 0.351 0.450 0.714 0.714 CB 0.966 8 residues pruned to eliminate duplicates Z: 17 12.524 1.848 0.691 0.374 0.750 0.500 CB 1.528 17 residues pruned to eliminate duplicates Z: 12 17.469 1.937 0.611 0.858 0.909 0.727 CA 1.367 12 residues pruned to eliminate duplicates Z: 9 5.673 1.738 0.311 0.453 0.875 0.500 O 1.056 6 residues pruned to eliminate duplicates Z: 16 16.262 1.700 0.813 0.903 1.000 0.733 CB 0.971 16 residues pruned to eliminate duplicates Z: 17 18.785 1.705 0.554 0.841 0.938 0.688 CA 1.410 17 residues pruned to eliminate duplicates Z: 17 30.057 2.013 1.117 0.928 1.000 0.812 CB 1.235 17 residues pruned to eliminate duplicates Z: 15 19.037 1.881 0.697 0.908 0.929 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 27 12.901 1.621 0.255 0.606 0.923 0.654 CB 1.219 27 residues pruned to eliminate duplicates Z: 12 22.021 2.103 0.756 0.933 1.000 0.818 CA 1.255 11 residues pruned to eliminate duplicates Z: 20 20.509 1.737 0.722 0.865 0.947 0.579 CB 1.216 20 residues pruned to eliminate duplicates Z: 6 8.419 1.634 0.517 0.843 1.000 1.000 CB 1.132 6 residues pruned to eliminate duplicates Z: 7 6.512 1.767 -0.151 0.870 1.000 1.000 CA 1.293 7 residues pruned to eliminate duplicates Z: 8 7.441 1.723 0.415 0.492 1.000 0.857 CA 1.162 8 residues pruned to eliminate duplicates Z: 14 25.946 2.004 0.919 0.892 1.000 0.923 CB 1.344 14 residues pruned to eliminate duplicates Z: 11 16.037 1.774 1.106 0.804 0.800 0.300 CB 1.301 11 residues pruned to eliminate duplicates Z: 47 21.234 1.824 0.490 0.507 0.870 0.652 CB 1.315 47 residues pruned to eliminate duplicates Z: 10 7.379 1.676 0.352 0.466 1.000 0.667 CB 1.124 10 residues pruned to eliminate duplicates Z: 9 3.066 1.504 0.317 0.192 0.750 0.625 CB 1.054 9 residues pruned to eliminate duplicates 7 1.864 1.558 -0.181 0.555 0.667 0.500 CB 0.848 ? Z: 7 3.483 1.311 0.157 0.775 0.833 0.833 O 0.882 Z: 19 20.932 1.749 0.857 0.757 0.944 0.500 CB 1.279 19 residues pruned to eliminate duplicates Z: 16 17.796 1.826 0.555 0.904 0.933 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 6 2.134 1.244 0.488 0.497 0.800 0.800 CB 0.646 Z: 83 36.371 1.911 0.687 0.572 0.902 0.488 CB 1.288 84 residues pruned to eliminate duplicates Z: 28 26.002 2.003 0.765 0.563 0.963 0.778 CA 1.384 28 residues pruned to eliminate duplicates Z: 6 5.477 1.321 0.444 0.654 1.000 0.400 O 1.113 6 residues pruned to eliminate duplicates Z: 11 21.857 1.887 1.005 0.856 0.900 0.600 CB 1.498 11 residues pruned to eliminate duplicates Z: 6 2.076 1.428 -0.084 0.311 0.800 0.400 C 1.094 Z: 12 19.033 1.768 0.811 0.910 1.000 1.000 CA 1.272 12 residues pruned to eliminate duplicates Z: 23 14.468 1.791 0.488 0.515 0.909 0.727 CB 1.256 30 residues pruned to eliminate duplicates 8 1.820 1.421 0.454 0.209 0.571 0.429 N 0.822 ? Z: 8 9.922 2.077 0.048 0.648 1.000 0.714 CB 1.501 Z: 15 24.084 1.935 0.789 0.875 1.000 0.643 CB 1.353 15 residues pruned to eliminate duplicates Z: 25 45.498 2.092 1.096 0.903 1.000 0.667 CA 1.510 25 residues pruned to eliminate duplicates Z: 23 11.111 1.783 0.382 0.621 0.864 0.318 CB 0.992 23 residues pruned to eliminate duplicates Z: 9 11.331 1.666 0.310 0.902 1.000 0.750 CA 1.309 9 residues pruned to eliminate duplicates Z: 12 7.055 1.554 0.352 0.399 0.909 0.545 CA 1.239 12 residues pruned to eliminate duplicates Z: 14 13.852 1.977 0.307 0.704 1.000 0.692 CA 1.235 14 residues pruned to eliminate duplicates Z: 6 3.227 1.427 0.532 0.612 0.800 0.800 CA 0.742 Z: 27 23.751 2.079 0.537 0.604 0.923 0.769 CA 1.431 27 residues pruned to eliminate duplicates Z: 24 23.649 1.950 1.058 0.679 0.783 0.261 CB 1.331 24 residues pruned to eliminate duplicates Z: 37 25.061 1.935 0.699 0.492 0.917 0.583 CB 1.396 36 residues pruned to eliminate duplicates Z: 11 5.972 1.681 0.397 0.311 0.800 0.400 CB 1.240 Z: 8 7.524 1.551 0.623 0.633 1.000 0.429 CB 0.997 Z: 7 3.225 1.709 0.248 0.407 0.833 0.500 CB 0.816 Z: 13 15.894 1.672 0.770 0.920 0.917 0.917 CA 1.190 13 residues pruned to eliminate duplicates Z: 7 4.274 1.586 0.013 0.414 1.000 0.500 N 1.188 Z: 11 13.754 1.672 0.679 0.901 0.900 0.900 CA 1.229 11 residues pruned to eliminate duplicates Z: 50 24.519 1.836 0.497 0.624 0.898 0.653 CB 1.262 50 residues pruned to eliminate duplicates Z: 14 13.483 1.635 0.632 0.883 0.846 0.692 N 1.198 14 residues pruned to eliminate duplicates Z: 19 26.434 1.842 0.679 0.891 1.000 0.778 CB 1.448 19 residues pruned to eliminate duplicates Z: 11 13.266 1.981 0.363 0.747 1.000 0.900 CA 1.246 9 residues pruned to eliminate duplicates Z: 15 11.463 1.765 0.673 0.899 1.000 0.571 CB 0.742 15 residues pruned to eliminate duplicates Z: 11 7.004 1.702 0.403 0.406 1.000 0.500 CB 1.024 11 residues pruned to eliminate duplicates Z: 6 3.566 1.353 0.963 0.603 0.600 0.200 O 0.908 Z: 6 3.776 1.752 0.461 0.503 0.800 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 7 11.437 1.673 0.831 0.780 1.000 0.833 CB 1.191 Z: 6 7.039 1.675 0.855 0.537 1.000 0.600 CB 0.977 6 residues pruned to eliminate duplicates Z: 18 13.439 1.672 0.553 0.661 0.824 0.588 CB 1.314 18 residues pruned to eliminate duplicates Z: 13 14.732 1.681 0.696 0.766 0.917 0.500 CA 1.286 13 residues pruned to eliminate duplicates Z: 7 7.570 1.596 0.326 0.728 1.000 0.833 CB 1.189 Z: 7 6.415 1.263 0.545 0.871 1.000 0.833 CB 0.979 Z: 16 15.154 1.774 0.728 0.698 0.933 0.533 CB 1.141 16 residues pruned to eliminate duplicates Z: 20 12.170 1.943 0.342 0.415 0.842 0.789 CA 1.390 21 residues pruned to eliminate duplicates Z: 8 9.039 1.716 0.506 0.459 1.000 0.429 O 1.378 8 residues pruned to eliminate duplicates Z: 24 14.533 1.827 0.760 0.545 0.826 0.522 CB 1.092 39 residues pruned to eliminate duplicates Z: 11 8.329 1.555 0.371 0.918 0.900 0.700 CA 0.969 12 residues pruned to eliminate duplicates 6 1.383 1.570 0.066 0.295 0.600 0.400 CB 0.775 ? Z: 7 3.336 1.320 0.119 0.575 0.833 0.333 N 1.029 Z: 14 8.312 1.626 0.559 0.418 0.846 0.538 CB 1.170 16 residues pruned to eliminate duplicates Z: 7 3.277 1.546 0.049 0.484 1.000 0.667 CA 0.839 Z: 18 21.163 1.819 0.453 0.889 1.000 0.882 CB 1.399 18 residues pruned to eliminate duplicates Z: 13 20.125 1.827 0.815 0.730 1.000 0.750 CA 1.424 12 residues pruned to eliminate duplicates Z: 18 20.747 1.670 0.704 0.829 0.941 0.706 CA 1.413 18 residues pruned to eliminate duplicates Z: 19 21.720 1.836 0.509 0.831 1.000 0.889 CA 1.388 19 residues pruned to eliminate duplicates Z: 11 13.004 1.791 0.362 0.741 0.900 0.400 CB 1.509 11 residues pruned to eliminate duplicates Z: 11 12.014 1.804 0.870 0.518 0.800 0.400 CB 1.383 11 residues pruned to eliminate duplicates Z: 9 6.978 1.528 -0.034 0.798 1.000 0.875 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 7.980 2.038 0.500 0.562 1.000 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 21 7.569 1.766 0.322 0.404 0.800 0.400 CB 1.002 18 residues pruned to eliminate duplicates Z: 8 8.659 1.693 0.109 0.879 1.000 0.857 CB 1.264 8 residues pruned to eliminate duplicates Z: 6 5.238 1.592 0.428 0.604 1.000 0.800 CB 0.934 Z: 10 4.077 1.618 0.462 0.309 0.667 0.333 CB 1.066 6 residues pruned to eliminate duplicates Z: 6 4.008 1.405 0.373 0.553 0.800 0.600 CA 1.103 6 residues pruned to eliminate duplicates Z: 11 17.526 1.790 0.921 0.898 1.000 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 18 24.191 1.850 0.628 0.890 0.941 0.647 CA 1.489 18 residues pruned to eliminate duplicates 6 1.071 1.429 0.034 0.328 0.400 0.400 N 0.978 ? Z: 9 10.029 1.517 0.878 0.908 1.000 0.875 CB 0.884 9 residues pruned to eliminate duplicates Z: 8 5.035 1.457 0.568 0.360 1.000 0.429 CB 0.968 Z: 16 21.750 1.903 0.481 0.907 1.000 0.733 CB 1.416 16 residues pruned to eliminate duplicates Z: 9 4.390 1.351 0.230 0.521 1.000 0.750 CB 0.915 7 residues pruned to eliminate duplicates 6 1.605 1.228 0.627 0.375 0.800 0.400 CB 0.513 ? Z: 20 16.826 1.828 0.477 0.653 0.947 0.737 CB 1.309 20 residues pruned to eliminate duplicates Z: 14 18.757 1.762 0.845 0.765 0.923 0.615 CA 1.371 14 residues pruned to eliminate duplicates Z: 7 5.407 1.698 0.077 0.618 1.000 0.333 CB 1.080 Z: 7 4.464 1.361 0.214 0.775 1.000 0.833 CB 0.865 7 residues pruned to eliminate duplicates Z: 6 2.355 1.515 0.622 0.167 0.800 0.400 CA 0.803 Z: 9 4.702 1.528 0.243 0.339 0.875 0.375 CA 1.192 Z: 6 3.368 1.269 0.366 0.386 1.000 0.600 CB 0.981 7 1.455 1.190 0.303 0.394 0.667 0.667 CB 0.643 ? Z: 13 10.053 1.785 0.527 0.448 0.833 0.333 CA 1.347 17 residues pruned to eliminate duplicates Z: 13 6.318 1.556 0.546 0.334 0.917 0.500 CB 0.992 15 residues pruned to eliminate duplicates 6 1.817 1.297 0.783 0.297 1.000 0.400 CB 0.441 ? Z: 14 6.036 1.552 0.244 0.555 0.846 0.538 CB 0.971 11 residues pruned to eliminate duplicates Z: 8 4.837 1.582 0.325 0.490 0.714 0.571 CB 1.234 5 residues pruned to eliminate duplicates Z: 12 14.391 1.893 0.393 0.599 1.000 0.818 CA 1.497 12 residues pruned to eliminate duplicates Z: 11 8.666 1.863 0.619 0.388 0.800 0.500 CB 1.279 3 residues pruned to eliminate duplicates Z: 17 24.011 2.024 0.526 0.791 1.000 0.500 CB 1.505 17 residues pruned to eliminate duplicates Z: 10 6.464 1.504 0.310 0.499 0.889 0.556 CB 1.232 10 residues pruned to eliminate duplicates Z: 13 17.788 1.970 0.488 0.899 1.000 0.750 CA 1.252 13 residues pruned to eliminate duplicates Z: 16 17.434 1.883 0.681 0.731 0.800 0.400 CB 1.444 16 residues pruned to eliminate duplicates Z: 11 10.768 1.597 0.652 0.901 1.000 0.800 CB 0.921 10 residues pruned to eliminate duplicates Z: 9 10.439 1.953 0.365 0.639 1.000 1.000 CA 1.215 9 residues pruned to eliminate duplicates Z: 27 25.960 2.030 0.551 0.617 1.000 0.885 CA 1.447 27 residues pruned to eliminate duplicates Z: 31 22.413 2.012 0.442 0.572 0.933 0.500 CB 1.410 31 residues pruned to eliminate duplicates Z: 6 2.296 1.255 0.238 0.310 0.800 0.600 CB 1.020 Z: 7 2.784 1.231 0.589 0.248 0.833 0.500 CB 0.933 Z: 7 2.562 1.447 1.146 0.243 0.500 0.333 CA 0.907 7 residues pruned to eliminate duplicates Z: 18 22.483 1.851 0.550 0.925 0.941 0.941 CB 1.416 18 residues pruned to eliminate duplicates Z: 21 12.619 1.815 0.628 0.444 0.850 0.500 CB 1.190 21 residues pruned to eliminate duplicates Z: 15 19.049 1.906 0.328 0.903 1.000 0.929 CB 1.433 15 residues pruned to eliminate duplicates Z: 9 2.210 1.311 0.683 0.187 0.750 0.750 CB 0.687 Z: 9 5.031 1.671 0.487 0.387 0.875 0.500 CB 0.922 9 residues pruned to eliminate duplicates Z: 7 4.333 1.704 -0.021 0.470 0.833 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 25 44.878 2.087 1.286 0.907 0.958 0.542 CB 1.425 25 residues pruned to eliminate duplicates Z: 9 9.532 1.458 0.620 0.785 0.875 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 10 10.610 1.642 0.712 0.895 0.889 0.556 CB 1.015 10 residues pruned to eliminate duplicates Z: 13 7.216 1.509 0.574 0.309 0.917 0.500 CB 1.183 13 residues pruned to eliminate duplicates 6 1.371 1.615 -0.452 0.620 0.800 0.800 CB 0.772 ? Z: 13 17.824 1.665 1.081 0.920 0.917 0.500 CB 1.141 13 residues pruned to eliminate duplicates Z: 19 22.758 1.973 0.912 0.726 1.000 0.778 CB 1.160 19 residues pruned to eliminate duplicates Z: 7 4.543 1.255 0.457 0.779 0.833 0.667 N 0.952 Z: 21 11.789 1.759 0.429 0.355 0.950 0.650 CB 1.291 21 residues pruned to eliminate duplicates Z: 22 7.645 1.629 0.384 0.281 0.905 0.429 CB 1.047 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 17.866 2.034 0.537 0.703 0.933 0.667 CB 1.315 16 residues pruned to eliminate duplicates Z: 28 19.144 1.858 0.506 0.575 0.963 0.630 CB 1.272 28 residues pruned to eliminate duplicates Z: 14 16.914 2.006 0.607 0.611 1.000 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 26 16.264 1.829 0.502 0.537 0.960 0.640 CB 1.189 26 residues pruned to eliminate duplicates Z: 29 19.391 1.838 0.601 0.521 0.964 0.607 CB 1.264 29 residues pruned to eliminate duplicates Z: 27 20.082 1.899 0.572 0.587 0.885 0.615 CB 1.372 27 residues pruned to eliminate duplicates Z: 15 16.048 1.917 0.537 0.744 0.857 0.571 CB 1.365 15 residues pruned to eliminate duplicates Z: 22 19.172 1.961 0.476 0.653 0.952 0.762 CB 1.316 22 residues pruned to eliminate duplicates Z: 26 19.380 1.926 0.594 0.546 0.880 0.720 CB 1.371 26 residues pruned to eliminate duplicates Z: 15 19.379 1.964 0.559 0.781 1.000 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 22 18.622 1.894 0.750 0.605 0.905 0.524 CB 1.226 22 residues pruned to eliminate duplicates Z: 27 19.750 1.899 0.735 0.549 0.885 0.538 CB 1.266 27 residues pruned to eliminate duplicates Z: 32 17.776 1.832 0.483 0.525 0.903 0.613 CB 1.269 32 residues pruned to eliminate duplicates Z: 26 23.125 1.921 0.694 0.587 0.960 0.600 CB 1.362 26 residues pruned to eliminate duplicates Z: 26 22.171 1.910 0.701 0.591 0.960 0.760 CB 1.302 26 residues pruned to eliminate duplicates Z: 8 2.765 1.426 0.075 0.426 0.714 0.714 CB 1.031 8 residues pruned to eliminate duplicates Z: 25 14.170 1.803 0.441 0.473 0.958 0.667 CB 1.193 25 residues pruned to eliminate duplicates Z: 9 10.270 1.591 0.710 0.664 1.000 0.625 CB 1.146 6 residues pruned to eliminate duplicates Z: 7 2.394 1.142 0.881 0.347 0.833 0.333 N 0.645 7 residues pruned to eliminate duplicates Z: 7 10.190 1.883 0.690 0.652 0.833 0.667 CA 1.362 7 residues pruned to eliminate duplicates Z: 7 9.562 1.797 0.582 0.747 1.000 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 9 8.150 1.888 0.216 0.579 0.875 0.750 CB 1.330 9 residues pruned to eliminate duplicates Z: 14 21.948 1.953 0.701 0.901 0.923 0.846 CA 1.417 14 residues pruned to eliminate duplicates Z: 12 23.128 2.045 0.795 0.794 1.000 0.818 CA 1.468 12 residues pruned to eliminate duplicates Z: 14 19.032 1.907 0.623 0.852 0.923 0.846 CB 1.367 14 residues pruned to eliminate duplicates Z: 14 16.286 1.957 0.803 0.674 0.846 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 13 18.631 1.972 0.807 0.814 0.917 0.833 CB 1.253 13 residues pruned to eliminate duplicates Z: 13 19.504 1.999 0.822 0.862 0.833 0.583 CB 1.362 13 residues pruned to eliminate duplicates Z: 17 19.695 1.842 0.855 0.732 0.812 0.500 CB 1.440 17 residues pruned to eliminate duplicates Z: 15 21.233 1.876 0.964 0.707 0.929 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 13 17.671 1.991 0.911 0.771 0.833 0.750 CB 1.266 13 residues pruned to eliminate duplicates Z: 13 19.841 1.951 0.986 0.831 0.917 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 16 18.248 1.829 0.810 0.705 0.933 0.400 CB 1.266 16 residues pruned to eliminate duplicates Z: 21 17.144 1.899 0.507 0.639 0.950 0.750 CB 1.238 21 residues pruned to eliminate duplicates Z: 19 17.967 2.027 0.388 0.709 0.944 0.944 CB 1.319 19 residues pruned to eliminate duplicates Z: 10 15.962 2.080 0.463 0.707 1.000 0.778 CA 1.448 10 residues pruned to eliminate duplicates Z: 16 18.195 2.077 0.537 0.621 1.000 0.667 CB 1.313 16 residues pruned to eliminate duplicates Z: 11 21.839 2.077 0.776 0.872 0.900 0.800 CB 1.516 11 residues pruned to eliminate duplicates Z: 13 21.824 2.128 0.547 0.783 1.000 0.667 CB 1.492 13 residues pruned to eliminate duplicates Z: 15 16.856 2.145 0.460 0.660 0.929 0.857 CB 1.336 15 residues pruned to eliminate duplicates Z: 15 15.941 2.048 0.449 0.664 1.000 0.786 CB 1.233 15 residues pruned to eliminate duplicates Z: 18 17.259 1.969 0.547 0.703 0.882 0.647 CB 1.295 18 residues pruned to eliminate duplicates Z: 20 23.181 1.981 0.595 0.714 1.000 0.842 CB 1.387 20 residues pruned to eliminate duplicates Z: 16 23.255 2.095 0.545 0.802 1.000 0.867 CB 1.425 16 residues pruned to eliminate duplicates Z: 18 23.165 2.061 0.620 0.723 1.000 0.824 CB 1.376 18 residues pruned to eliminate duplicates Z: 49 22.157 1.898 0.295 0.542 0.958 0.667 CB 1.302 49 residues pruned to eliminate duplicates Z: 30 20.628 2.052 0.406 0.498 0.897 0.655 CB 1.485 30 residues pruned to eliminate duplicates Z: 29 23.654 2.034 0.534 0.555 0.964 0.786 CB 1.408 29 residues pruned to eliminate duplicates Z: 37 24.183 1.959 0.507 0.525 0.944 0.694 CB 1.410 37 residues pruned to eliminate duplicates Z: 38 22.056 1.897 0.504 0.487 0.892 0.676 CB 1.443 38 residues pruned to eliminate duplicates Z: 29 20.586 2.066 0.457 0.523 0.893 0.750 CB 1.415 29 residues pruned to eliminate duplicates Z: 32 19.892 1.992 0.510 0.500 0.871 0.710 CB 1.365 32 residues pruned to eliminate duplicates Z: 30 19.164 2.039 0.360 0.514 0.897 0.690 CB 1.412 30 residues pruned to eliminate duplicates Z: 19 8.736 1.884 0.458 0.283 0.722 0.333 CB 1.326 19 residues pruned to eliminate duplicates Z: 32 16.292 1.852 0.325 0.479 0.903 0.613 CB 1.349 32 residues pruned to eliminate duplicates Z: 7 5.485 1.893 0.429 0.174 0.833 0.333 CA 1.474 7 residues pruned to eliminate duplicates Z: 6 8.313 1.641 0.455 0.676 1.000 1.000 CB 1.324 Z: 6 6.589 1.678 0.376 0.879 1.000 1.000 CB 0.925 6 residues pruned to eliminate duplicates Z: 7 5.006 1.604 0.272 0.531 0.833 0.833 CA 1.166 7 residues pruned to eliminate duplicates Z: 8 4.889 1.517 0.472 0.640 0.857 0.714 CB 0.847 8 residues pruned to eliminate duplicates Z: 14 16.547 1.661 0.666 0.803 1.000 0.769 CA 1.273 14 residues pruned to eliminate duplicates Z: 13 18.263 1.674 0.906 0.870 1.000 0.583 CA 1.206 13 residues pruned to eliminate duplicates Z: 15 18.365 1.672 0.710 0.854 1.000 0.500 CB 1.268 14 residues pruned to eliminate duplicates Z: 13 19.147 1.629 0.916 0.894 1.000 0.750 CA 1.270 13 residues pruned to eliminate duplicates Z: 11 26.152 1.847 1.139 0.905 1.000 0.700 CA 1.490 13 residues pruned to eliminate duplicates Z: 13 16.424 1.695 0.690 0.905 1.000 0.833 CA 1.178 13 residues pruned to eliminate duplicates Z: 14 17.790 1.711 0.675 0.834 1.000 0.769 CA 1.290 14 residues pruned to eliminate duplicates Z: 11 24.142 1.823 1.190 0.890 1.000 0.700 CA 1.376 10 residues pruned to eliminate duplicates Z: 13 18.269 1.684 0.930 0.836 1.000 0.667 CB 1.214 13 residues pruned to eliminate duplicates Z: 9 15.562 1.798 1.145 0.595 0.875 0.500 CA 1.489 9 residues pruned to eliminate duplicates Z: 12 19.773 1.790 1.214 0.796 0.909 0.455 CB 1.277 12 residues pruned to eliminate duplicates Z: 10 3.342 1.603 0.337 0.230 0.667 0.333 CA 1.068 10 residues pruned to eliminate duplicates Z: 12 8.799 1.682 0.556 0.404 0.818 0.364 CB 1.371 12 residues pruned to eliminate duplicates Z: 19 21.688 1.874 0.509 0.878 1.000 0.889 CA 1.311 19 residues pruned to eliminate duplicates Z: 24 16.189 1.850 0.772 0.491 0.870 0.522 CB 1.195 31 residues pruned to eliminate duplicates Z: 19 21.394 1.882 0.535 0.852 0.944 0.833 CA 1.367 19 residues pruned to eliminate duplicates Z: 16 17.416 1.954 0.665 0.593 0.933 0.867 CB 1.355 16 residues pruned to eliminate duplicates Z: 20 28.450 1.867 0.946 0.785 1.000 0.579 CB 1.398 20 residues pruned to eliminate duplicates Z: 8 15.494 1.994 0.973 0.772 1.000 1.000 CB 1.170 8 residues pruned to eliminate duplicates Z: 18 31.159 1.914 1.213 0.825 0.941 0.765 CB 1.431 18 residues pruned to eliminate duplicates Z: 17 35.800 2.040 1.229 0.881 1.000 0.812 CB 1.426 17 residues pruned to eliminate duplicates Z: 17 29.087 1.924 1.160 0.786 0.938 0.750 CB 1.451 17 residues pruned to eliminate duplicates Z: 46 23.747 1.858 0.473 0.614 0.844 0.578 CB 1.376 55 residues pruned to eliminate duplicates Z: 18 23.745 1.866 0.963 0.886 0.882 0.588 CB 1.285 18 residues pruned to eliminate duplicates Z: 17 32.017 2.050 1.035 0.851 1.000 0.750 CB 1.421 17 residues pruned to eliminate duplicates Z: 17 26.023 1.994 0.918 0.784 0.938 0.688 CB 1.413 17 residues pruned to eliminate duplicates Z: 19 25.755 1.905 1.058 0.795 0.944 0.722 CB 1.266 19 residues pruned to eliminate duplicates Z: 16 27.860 2.028 0.851 0.793 1.000 0.867 CA 1.483 16 residues pruned to eliminate duplicates Z: 31 25.232 1.951 0.989 0.570 0.900 0.433 CB 1.233 31 residues pruned to eliminate duplicates Z: 16 35.238 2.002 1.312 0.913 1.000 0.600 CB 1.391 16 residues pruned to eliminate duplicates Z: 7 4.832 1.634 0.589 0.730 1.000 0.500 CB 0.618 7 residues pruned to eliminate duplicates Z: 6 4.433 1.570 0.406 0.630 0.800 0.400 CB 0.994 6 residues pruned to eliminate duplicates Z: 6 5.860 1.687 0.453 0.737 1.000 0.400 CB 0.864 6 residues pruned to eliminate duplicates Z: 10 3.334 1.460 0.433 0.511 0.778 0.444 CA 0.676 10 residues pruned to eliminate duplicates Z: 15 17.410 1.773 0.915 0.924 1.000 0.786 CB 0.962 17 residues pruned to eliminate duplicates Z: 18 12.966 1.602 0.817 0.837 0.882 0.353 CB 0.916 18 residues pruned to eliminate duplicates Z: 20 13.415 1.668 0.778 0.729 0.895 0.579 CB 0.944 20 residues pruned to eliminate duplicates Z: 17 15.227 1.623 0.778 0.878 1.000 0.750 CB 0.958 17 residues pruned to eliminate duplicates Z: 23 13.942 1.662 0.728 0.627 0.909 0.682 CB 1.010 23 residues pruned to eliminate duplicates Z: 12 9.362 1.736 0.741 0.611 0.727 0.545 CB 1.156 12 residues pruned to eliminate duplicates Z: 18 11.302 1.685 0.776 0.738 0.706 0.471 CB 1.049 18 residues pruned to eliminate duplicates Z: 19 11.735 1.721 0.544 0.739 0.833 0.556 CB 1.008 19 residues pruned to eliminate duplicates Z: 24 14.007 1.673 0.650 0.763 0.913 0.565 CB 0.917 17 residues pruned to eliminate duplicates Z: 17 12.857 1.710 0.703 0.890 0.875 0.562 CB 0.907 17 residues pruned to eliminate duplicates Z: 15 12.184 1.750 0.769 0.882 0.786 0.643 CB 0.969 15 residues pruned to eliminate duplicates Z: 14 21.493 1.802 0.837 0.720 1.000 0.462 CB 1.476 14 residues pruned to eliminate duplicates Z: 14 22.608 1.789 0.928 0.753 1.000 0.769 CB 1.451 14 residues pruned to eliminate duplicates Z: 13 19.340 1.745 0.890 0.765 0.917 0.750 CB 1.460 13 residues pruned to eliminate duplicates Z: 16 15.882 1.785 0.704 0.706 0.867 0.600 CB 1.290 16 residues pruned to eliminate duplicates Z: 16 16.939 1.703 0.626 0.657 1.000 0.667 CB 1.365 16 residues pruned to eliminate duplicates Z: 35 20.388 1.815 0.585 0.447 0.912 0.588 CB 1.407 45 residues pruned to eliminate duplicates Z: 14 24.812 1.778 0.985 0.766 1.000 0.769 CB 1.539 14 residues pruned to eliminate duplicates Z: 15 19.199 1.752 0.722 0.686 1.000 0.786 CB 1.434 15 residues pruned to eliminate duplicates Z: 16 14.028 1.655 0.647 0.638 0.933 0.667 CB 1.252 16 residues pruned to eliminate duplicates Z: 35 17.472 1.786 0.518 0.453 0.853 0.588 CB 1.360 35 residues pruned to eliminate duplicates Z: 36 18.468 1.745 0.480 0.451 0.914 0.514 CB 1.390 36 residues pruned to eliminate duplicates Z: 36 18.036 1.753 0.534 0.400 0.914 0.543 CB 1.377 36 residues pruned to eliminate duplicates Z: 9 4.497 1.717 0.241 0.423 0.875 0.625 CB 0.924 6 residues pruned to eliminate duplicates Z: 7 5.338 1.510 0.694 0.429 0.833 0.500 O 1.100 9 residues pruned to eliminate duplicates Z: 7 7.061 1.723 0.405 0.551 1.000 0.833 CB 1.132 7 residues pruned to eliminate duplicates Z: 15 9.406 1.855 0.710 0.322 0.714 0.357 CB 1.349 15 residues pruned to eliminate duplicates Z: 16 11.055 1.796 0.623 0.435 0.800 0.400 CB 1.309 16 residues pruned to eliminate duplicates Z: 14 11.617 1.983 0.735 0.388 0.846 0.308 CB 1.247 14 residues pruned to eliminate duplicates Z: 15 8.944 1.869 0.773 0.400 0.643 0.500 CB 1.247 15 residues pruned to eliminate duplicates Z: 15 13.695 1.926 0.871 0.360 0.857 0.286 CB 1.378 15 residues pruned to eliminate duplicates Z: 15 14.268 1.927 0.815 0.355 0.857 0.500 CB 1.487 15 residues pruned to eliminate duplicates Z: 10 16.120 2.019 0.975 0.626 0.889 0.222 CB 1.346 10 residues pruned to eliminate duplicates Z: 11 14.723 1.971 0.813 0.599 0.900 0.600 CB 1.318 11 residues pruned to eliminate duplicates Z: 15 11.410 1.923 0.699 0.359 0.786 0.500 CB 1.382 15 residues pruned to eliminate duplicates Z: 13 9.893 2.020 0.622 0.392 0.833 0.417 CB 1.173 13 residues pruned to eliminate duplicates Z: 13 17.580 1.850 1.131 0.633 0.917 0.500 CB 1.240 13 residues pruned to eliminate duplicates Z: 19 21.324 1.864 0.517 0.897 0.944 0.778 CA 1.347 19 residues pruned to eliminate duplicates Z: 19 22.743 1.879 0.544 0.860 0.944 0.778 CA 1.438 19 residues pruned to eliminate duplicates Z: 18 22.219 1.878 0.588 0.919 0.882 0.882 CA 1.443 18 residues pruned to eliminate duplicates Z: 18 26.055 1.938 0.674 0.909 0.941 0.824 CA 1.469 18 residues pruned to eliminate duplicates Z: 32 21.848 1.707 0.585 0.628 0.968 0.645 CB 1.329 32 residues pruned to eliminate duplicates Z: 17 24.976 1.935 0.653 0.879 0.938 0.688 CA 1.510 17 residues pruned to eliminate duplicates Z: 18 26.665 1.876 0.760 0.897 0.941 0.765 CA 1.491 18 residues pruned to eliminate duplicates Z: 19 24.583 1.857 0.621 0.890 0.944 0.611 CA 1.467 19 residues pruned to eliminate duplicates Z: 19 19.945 1.793 0.749 0.667 0.889 0.556 CB 1.446 19 residues pruned to eliminate duplicates Z: 18 26.159 1.866 0.739 0.924 0.941 0.882 CA 1.459 18 residues pruned to eliminate duplicates Z: 18 24.276 1.921 0.627 0.879 0.882 0.765 CA 1.549 18 residues pruned to eliminate duplicates Z: 17 26.219 1.921 0.749 0.869 0.938 0.750 CA 1.521 17 residues pruned to eliminate duplicates Z: 19 26.412 1.874 0.572 0.901 1.000 0.778 CA 1.507 19 residues pruned to eliminate duplicates Z: 19 25.365 1.867 0.625 0.880 0.944 0.667 CA 1.513 19 residues pruned to eliminate duplicates Z: 32 18.480 1.759 0.582 0.578 0.839 0.548 CB 1.319 32 residues pruned to eliminate duplicates Z: 19 23.847 1.850 0.645 0.872 0.889 0.500 CA 1.514 19 residues pruned to eliminate duplicates Z: 20 25.068 1.790 0.597 0.881 1.000 0.632 CB 1.457 20 residues pruned to eliminate duplicates Z: 11 8.165 1.838 0.586 0.443 0.800 0.400 CB 1.173 14 residues pruned to eliminate duplicates Z: 6 2.759 1.600 0.343 0.229 0.800 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 12 9.188 1.901 0.400 0.496 0.909 0.636 CB 1.149 12 residues pruned to eliminate duplicates Z: 17 9.966 1.843 0.387 0.358 0.875 0.312 CB 1.299 12 residues pruned to eliminate duplicates Z: 15 17.769 1.922 0.347 0.875 1.000 0.857 CB 1.334 15 residues pruned to eliminate duplicates Z: 13 16.332 2.017 0.369 0.888 1.000 0.833 CB 1.231 13 residues pruned to eliminate duplicates Z: 24 11.706 1.770 0.533 0.514 0.783 0.565 CB 1.134 18 residues pruned to eliminate duplicates Z: 16 19.286 1.855 0.528 0.880 1.000 0.800 CB 1.274 21 residues pruned to eliminate duplicates Z: 16 19.109 1.821 0.670 0.823 1.000 0.800 CB 1.226 17 residues pruned to eliminate duplicates Z: 13 15.972 1.981 0.439 0.869 0.833 0.750 CB 1.418 13 residues pruned to eliminate duplicates Z: 15 15.187 1.923 0.336 0.811 1.000 0.929 CB 1.205 15 residues pruned to eliminate duplicates Z: 46 28.211 1.965 0.451 0.598 0.933 0.689 CB 1.440 61 residues pruned to eliminate duplicates Z: 16 14.270 1.867 0.422 0.834 0.800 0.800 CB 1.300 16 residues pruned to eliminate duplicates Z: 19 13.313 1.865 0.467 0.619 0.833 0.611 CB 1.231 19 residues pruned to eliminate duplicates Z: 19 15.403 1.959 0.481 0.622 0.778 0.500 CB 1.433 19 residues pruned to eliminate duplicates Z: 20 10.859 1.787 0.430 0.281 0.947 0.421 CB 1.318 20 residues pruned to eliminate duplicates Z: 18 16.203 1.901 0.521 0.440 0.941 0.471 CA 1.536 18 residues pruned to eliminate duplicates Z: 13 9.494 1.635 0.402 0.425 0.917 0.417 CA 1.411 Z: 8 5.110 1.765 0.075 0.405 0.857 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 21 14.022 1.781 0.652 0.355 0.850 0.650 CB 1.468 14 residues pruned to eliminate duplicates Z: 7 5.158 1.861 0.289 0.175 1.000 0.333 CA 1.300 7 residues pruned to eliminate duplicates Z: 23 11.992 1.882 0.322 0.281 0.909 0.455 CB 1.447 43 residues pruned to eliminate duplicates Z: 13 13.814 1.906 0.482 0.415 1.000 0.583 CA 1.543 Z: 27 14.472 1.711 0.533 0.448 0.846 0.538 CB 1.349 40 residues pruned to eliminate duplicates Z: 11 6.006 1.834 0.391 0.166 0.800 0.400 CA 1.396 11 residues pruned to eliminate duplicates Z: 22 9.947 1.839 0.374 0.301 0.857 0.333 CB 1.251 22 residues pruned to eliminate duplicates Z: 7 4.945 1.837 0.196 0.374 0.833 0.500 CB 1.262 7 residues pruned to eliminate duplicates Z: 22 11.503 1.835 0.604 0.239 0.857 0.429 CB 1.345 22 residues pruned to eliminate duplicates Z: 30 15.644 1.825 0.533 0.371 0.828 0.414 CA 1.441 30 residues pruned to eliminate duplicates Z: 20 19.615 1.897 0.679 0.764 0.947 0.895 CA 1.180 20 residues pruned to eliminate duplicates Z: 53 24.287 1.892 0.519 0.492 0.885 0.577 CB 1.335 53 residues pruned to eliminate duplicates Z: 32 23.676 1.909 0.818 0.602 0.903 0.677 CB 1.231 32 residues pruned to eliminate duplicates Z: 27 26.052 1.973 0.788 0.663 0.885 0.692 CB 1.408 27 residues pruned to eliminate duplicates Z: 47 30.283 1.937 0.767 0.630 0.891 0.522 CB 1.295 47 residues pruned to eliminate duplicates Z: 16 27.259 2.024 1.147 0.916 0.933 0.533 CB 1.226 16 residues pruned to eliminate duplicates Z: 18 26.062 1.887 1.174 0.862 1.000 0.588 CB 1.132 18 residues pruned to eliminate duplicates Z: 17 28.997 1.977 1.290 0.910 1.000 0.438 CB 1.136 17 residues pruned to eliminate duplicates Z: 25 21.788 1.840 0.887 0.682 0.917 0.333 CB 1.182 25 residues pruned to eliminate duplicates Z: 24 22.624 1.835 1.031 0.720 0.957 0.522 CB 1.084 24 residues pruned to eliminate duplicates Z: 17 27.231 1.924 1.325 0.874 1.000 0.312 CB 1.108 17 residues pruned to eliminate duplicates Z: 71 33.029 1.956 0.750 0.581 0.857 0.614 CB 1.244 71 residues pruned to eliminate duplicates Z: 42 30.111 1.973 0.797 0.705 0.951 0.463 CB 1.158 42 residues pruned to eliminate duplicates Z: 27 26.229 2.031 0.977 0.701 0.962 0.462 CB 1.109 27 residues pruned to eliminate duplicates Z: 30 27.597 1.935 0.857 0.697 0.966 0.690 CB 1.234 30 residues pruned to eliminate duplicates Z: 17 17.395 1.960 1.024 0.634 0.812 0.500 CB 1.190 17 residues pruned to eliminate duplicates Z: 34 28.694 1.980 0.840 0.679 0.970 0.455 CB 1.199 34 residues pruned to eliminate duplicates Z: 32 26.994 1.911 0.802 0.632 1.000 0.645 CB 1.244 32 residues pruned to eliminate duplicates Z: 30 25.528 1.919 0.885 0.683 0.966 0.690 CB 1.147 30 residues pruned to eliminate duplicates Z: 73 37.150 1.963 0.720 0.577 0.931 0.556 CB 1.294 73 residues pruned to eliminate duplicates Z: 34 18.460 1.893 0.647 0.575 0.848 0.515 CB 1.130 34 residues pruned to eliminate duplicates Z: 63 31.170 1.983 0.743 0.550 0.855 0.532 CB 1.275 63 residues pruned to eliminate duplicates Z: 57 33.118 1.958 0.766 0.633 0.929 0.518 CB 1.216 57 residues pruned to eliminate duplicates Z: 36 28.084 1.948 0.769 0.649 0.971 0.514 CB 1.234 36 residues pruned to eliminate duplicates Z: 46 29.854 1.931 0.760 0.705 0.911 0.578 CB 1.192 46 residues pruned to eliminate duplicates Z: 46 28.735 1.936 0.801 0.688 0.933 0.489 CB 1.108 46 residues pruned to eliminate duplicates Z: 48 24.032 1.905 0.601 0.633 0.915 0.574 CB 1.109 48 residues pruned to eliminate duplicates Z: 35 22.944 1.927 0.721 0.552 0.912 0.588 CB 1.236 35 residues pruned to eliminate duplicates Z: 50 26.911 1.897 0.759 0.642 0.878 0.612 CB 1.150 50 residues pruned to eliminate duplicates Z: 38 32.554 1.984 0.907 0.719 0.946 0.568 CB 1.227 38 residues pruned to eliminate duplicates Z: 27 18.138 1.983 0.577 0.538 0.885 0.462 CB 1.238 27 residues pruned to eliminate duplicates Z: 12 6.681 1.802 0.427 0.629 0.636 0.273 CB 1.090 12 residues pruned to eliminate duplicates Z: 21 13.415 1.846 0.510 0.566 0.900 0.500 CB 1.122 21 residues pruned to eliminate duplicates Z: 46 33.093 1.965 0.713 0.686 0.978 0.600 CB 1.264 46 residues pruned to eliminate duplicates Z: 41 30.594 1.953 0.829 0.719 0.950 0.525 CB 1.169 41 residues pruned to eliminate duplicates Z: 48 28.798 1.920 0.659 0.662 0.936 0.511 CB 1.213 48 residues pruned to eliminate duplicates Z: 19 12.797 1.908 0.498 0.611 0.778 0.444 CB 1.221 19 residues pruned to eliminate duplicates Z: 19 13.609 1.839 0.725 0.597 0.833 0.556 CB 1.106 19 residues pruned to eliminate duplicates Z: 79 34.896 1.917 0.735 0.591 0.885 0.500 CB 1.231 79 residues pruned to eliminate duplicates Z: 81 29.169 1.887 0.673 0.577 0.875 0.512 CB 1.096 81 residues pruned to eliminate duplicates Z: 79 32.746 1.924 0.683 0.592 0.846 0.474 CB 1.240 79 residues pruned to eliminate duplicates Z: 43 19.800 1.904 0.563 0.488 0.857 0.476 CB 1.212 45 residues pruned to eliminate duplicates Z: 6 3.353 1.500 0.117 0.324 1.000 0.400 N 1.086 6 residues pruned to eliminate duplicates Z: 11 7.560 1.791 0.545 0.304 0.800 0.300 CB 1.344 11 residues pruned to eliminate duplicates Z: 14 14.349 1.808 0.866 0.851 0.923 0.615 CB 0.946 12 residues pruned to eliminate duplicates Z: 13 13.915 1.843 0.742 0.869 0.917 0.750 CB 0.997 13 residues pruned to eliminate duplicates Z: 12 15.283 1.800 1.033 0.885 1.000 0.636 CB 0.909 9 residues pruned to eliminate duplicates Z: 12 15.990 1.881 0.962 0.849 0.818 0.545 CB 1.184 12 residues pruned to eliminate duplicates Z: 10 13.029 1.891 0.956 0.691 0.889 0.667 CB 1.108 10 residues pruned to eliminate duplicates Z: 12 17.513 1.863 1.196 0.865 0.909 0.636 CB 1.041 13 residues pruned to eliminate duplicates Z: 13 15.855 1.823 1.210 0.846 0.917 0.583 CB 0.921 13 residues pruned to eliminate duplicates Z: 7 2.505 1.288 0.110 0.353 0.833 0.333 O 1.006 7 residues pruned to eliminate duplicates Z: 16 21.069 1.784 0.647 0.833 0.933 0.667 CA 1.488 17 residues pruned to eliminate duplicates Z: 9 7.040 1.602 0.415 0.714 0.750 0.375 CA 1.206 9 residues pruned to eliminate duplicates Z: 17 15.065 1.620 0.506 0.821 0.938 0.750 CA 1.247 17 residues pruned to eliminate duplicates Z: 16 18.771 1.790 0.586 0.889 0.867 0.600 CA 1.418 16 residues pruned to eliminate duplicates Z: 16 20.090 1.776 0.613 0.870 0.933 0.667 CA 1.416 17 residues pruned to eliminate duplicates Z: 18 21.171 1.676 0.744 0.851 0.941 0.824 CA 1.381 18 residues pruned to eliminate duplicates Z: 15 17.982 1.710 0.685 0.745 1.000 0.500 N 1.341 15 residues pruned to eliminate duplicates Z: 16 23.077 1.752 0.757 0.906 1.000 0.800 CA 1.377 16 residues pruned to eliminate duplicates Z: 16 21.029 1.766 0.739 0.831 0.933 0.800 CA 1.422 16 residues pruned to eliminate duplicates Z: 18 16.592 1.767 0.545 0.736 0.882 0.471 CB 1.351 18 residues pruned to eliminate duplicates Z: 16 20.781 1.770 0.678 0.833 0.933 0.667 CA 1.453 16 residues pruned to eliminate duplicates Z: 15 21.558 1.748 0.832 0.895 0.929 0.714 N 1.390 15 residues pruned to eliminate duplicates Z: 14 14.073 1.652 0.749 0.704 0.923 0.615 N 1.215 14 residues pruned to eliminate duplicates Z: 15 19.660 1.664 0.916 0.859 1.000 0.643 N 1.213 15 residues pruned to eliminate duplicates Z: 17 15.438 1.685 0.663 0.811 0.812 0.375 N 1.294 17 residues pruned to eliminate duplicates Z: 16 19.606 1.622 1.013 0.869 1.000 0.267 N 1.132 16 residues pruned to eliminate duplicates Z: 31 22.939 1.981 0.452 0.621 0.933 0.667 CA 1.391 31 residues pruned to eliminate duplicates Z: 6 5.439 1.610 0.377 0.540 0.800 0.400 CB 1.319 Z: 10 6.993 1.516 0.366 0.616 0.889 0.778 CB 1.135 6 residues pruned to eliminate duplicates Z: 33 20.618 1.940 0.396 0.592 0.906 0.781 CA 1.359 43 residues pruned to eliminate duplicates Z: 20 23.804 2.179 0.652 0.665 0.947 0.842 CA 1.374 20 residues pruned to eliminate duplicates Z: 25 24.065 2.054 0.534 0.625 0.958 0.750 CA 1.446 25 residues pruned to eliminate duplicates Z: 25 21.569 2.118 0.418 0.630 0.917 0.875 CA 1.416 25 residues pruned to eliminate duplicates Z: 29 22.593 2.013 0.585 0.543 0.893 0.679 CA 1.436 29 residues pruned to eliminate duplicates Z: 26 20.120 2.104 0.419 0.597 0.880 0.560 CA 1.396 26 residues pruned to eliminate duplicates Z: 31 22.629 1.980 0.490 0.564 0.900 0.733 CA 1.462 31 residues pruned to eliminate duplicates Z: 25 22.897 2.069 0.530 0.595 0.917 0.708 CA 1.471 25 residues pruned to eliminate duplicates Z: 29 24.031 2.001 0.693 0.551 0.929 0.679 CA 1.374 29 residues pruned to eliminate duplicates Z: 22 24.469 2.053 0.862 0.635 0.905 0.810 CA 1.360 22 residues pruned to eliminate duplicates Z: 28 24.806 2.058 0.618 0.576 0.889 0.704 CA 1.499 28 residues pruned to eliminate duplicates Z: 28 25.226 2.047 0.700 0.595 0.852 0.593 CA 1.495 28 residues pruned to eliminate duplicates Z: 25 25.885 2.093 0.639 0.617 0.875 0.542 CA 1.576 25 residues pruned to eliminate duplicates Z: 25 28.366 2.041 0.785 0.637 0.917 0.667 CA 1.525 25 residues pruned to eliminate duplicates Z: 31 24.715 1.984 0.582 0.553 0.900 0.533 CB 1.517 31 residues pruned to eliminate duplicates Z: 24 24.216 2.033 0.612 0.660 0.913 0.783 CA 1.455 24 residues pruned to eliminate duplicates Z: 10 10.605 1.899 0.597 0.705 0.667 0.556 CA 1.451 10 residues pruned to eliminate duplicates Z: 25 24.769 1.983 0.818 0.586 0.917 0.583 CA 1.408 25 residues pruned to eliminate duplicates Z: 27 21.350 2.066 0.431 0.563 0.923 0.731 CA 1.443 27 residues pruned to eliminate duplicates Z: 26 23.799 2.114 0.605 0.609 0.880 0.720 CA 1.438 26 residues pruned to eliminate duplicates Z: 23 25.413 2.044 0.869 0.642 0.818 0.591 CB 1.519 23 residues pruned to eliminate duplicates Z: 43 17.981 1.808 0.327 0.466 0.929 0.548 CB 1.289 43 residues pruned to eliminate duplicates Z: 19 9.764 1.773 0.279 0.490 0.833 0.667 CB 1.230 19 residues pruned to eliminate duplicates Z: 50 23.230 1.832 0.570 0.531 0.878 0.592 CB 1.276 50 residues pruned to eliminate duplicates Z: 44 18.858 1.790 0.394 0.457 0.907 0.674 CB 1.328 44 residues pruned to eliminate duplicates Z: 44 18.813 1.801 0.413 0.460 0.930 0.581 CB 1.262 44 residues pruned to eliminate duplicates Z: 16 11.789 1.747 0.408 0.585 0.867 0.600 CB 1.316 16 residues pruned to eliminate duplicates Z: 23 14.842 1.734 0.403 0.520 0.955 0.591 CB 1.336 17 residues pruned to eliminate duplicates Z: 14 8.451 1.578 0.177 0.688 0.923 0.769 CA 1.151 14 residues pruned to eliminate duplicates Z: 19 8.902 1.710 0.163 0.539 0.833 0.556 CB 1.218 19 residues pruned to eliminate duplicates Z: 47 24.004 1.806 0.550 0.533 0.957 0.609 CB 1.280 47 residues pruned to eliminate duplicates Z: 44 15.798 1.782 0.473 0.386 0.837 0.512 CB 1.237 44 residues pruned to eliminate duplicates Z: 44 18.859 1.766 0.404 0.484 0.907 0.628 CB 1.300 44 residues pruned to eliminate duplicates Z: 17 10.984 1.782 0.186 0.593 0.875 0.875 CB 1.359 17 residues pruned to eliminate duplicates Z: 18 12.245 1.763 0.196 0.602 1.000 0.765 CB 1.278 18 residues pruned to eliminate duplicates Z: 19 14.131 1.773 0.430 0.574 0.944 0.667 CB 1.295 19 residues pruned to eliminate duplicates Z: 18 13.271 1.793 0.281 0.626 0.941 0.765 CB 1.322 18 residues pruned to eliminate duplicates Z: 11 2.909 1.438 0.305 0.225 0.600 0.200 CA 1.126 Z: 8 4.514 1.478 0.207 0.738 0.714 0.286 CB 1.081 7 residues pruned to eliminate duplicates Z: 6 3.555 1.537 0.054 0.430 1.000 0.600 CB 1.055 4 residues pruned to eliminate duplicates Z: 7 3.337 1.208 0.629 0.398 1.000 0.500 N 0.771 7 residues pruned to eliminate duplicates Z: 12 10.318 1.868 0.403 0.491 0.818 0.727 CA 1.464 12 residues pruned to eliminate duplicates Z: 20 10.527 1.783 0.356 0.380 0.895 0.526 CA 1.268 20 residues pruned to eliminate duplicates Z: 21 7.854 1.688 0.388 0.325 0.750 0.400 CB 1.212 21 residues pruned to eliminate duplicates Z: 19 9.725 1.789 0.261 0.408 0.833 0.556 CA 1.343 19 residues pruned to eliminate duplicates Z: 9 4.911 1.766 0.190 0.361 0.750 0.500 CB 1.279 9 residues pruned to eliminate duplicates Z: 30 13.373 1.763 0.389 0.428 0.828 0.517 CB 1.320 36 residues pruned to eliminate duplicates Z: 22 13.364 1.821 0.457 0.421 0.810 0.476 CB 1.474 22 residues pruned to eliminate duplicates Z: 20 14.287 1.868 0.540 0.379 0.842 0.579 CA 1.540 20 residues pruned to eliminate duplicates Z: 13 8.450 1.758 0.411 0.353 0.833 0.500 O 1.383 13 residues pruned to eliminate duplicates Z: 18 14.223 1.852 0.728 0.567 0.941 0.588 CB 1.073 32 residues pruned to eliminate duplicates Z: 25 13.190 1.795 0.289 0.400 0.875 0.667 O 1.477 25 residues pruned to eliminate duplicates Z: 16 9.675 1.746 0.350 0.416 0.867 0.667 O 1.336 16 residues pruned to eliminate duplicates Z: 17 6.844 1.672 0.438 0.371 0.750 0.500 O 1.089 17 residues pruned to eliminate duplicates Z: 23 18.781 1.857 0.445 0.524 0.955 0.636 CB 1.526 23 residues pruned to eliminate duplicates Z: 6 4.887 1.632 0.565 0.257 1.000 0.400 N 1.130 6 residues pruned to eliminate duplicates Z: 30 16.075 1.779 0.339 0.448 0.897 0.621 CB 1.474 30 residues pruned to eliminate duplicates Z: 28 12.791 1.806 0.344 0.343 0.852 0.519 CB 1.413 28 residues pruned to eliminate duplicates Z: 8 5.015 1.755 0.400 0.421 0.714 0.571 CA 1.172 8 residues pruned to eliminate duplicates Z: 12 6.738 1.527 0.630 0.396 0.909 0.636 CA 1.002 12 residues pruned to eliminate duplicates Z: 9 5.178 1.698 0.547 0.411 0.875 0.625 CA 0.874 9 residues pruned to eliminate duplicates Z: 9 4.085 1.662 0.442 0.399 0.750 0.750 CA 0.894 9 residues pruned to eliminate duplicates Z: 16 11.449 1.937 0.267 0.374 1.000 0.333 CB 1.379 14 residues pruned to eliminate duplicates Z: 8 7.596 1.725 0.546 0.469 0.857 0.429 CB 1.295 8 residues pruned to eliminate duplicates Z: 14 14.693 1.963 0.611 0.366 0.923 0.538 CA 1.613 14 residues pruned to eliminate duplicates Z: 6 9.613 1.747 0.629 0.573 1.000 0.600 CA 1.408 6 residues pruned to eliminate duplicates Z: 12 10.093 1.942 0.437 0.329 0.909 0.455 CA 1.447 12 residues pruned to eliminate duplicates Z: 12 13.442 1.945 0.485 0.465 0.909 0.727 CA 1.600 12 residues pruned to eliminate duplicates Z: 31 14.143 1.763 0.324 0.438 0.800 0.467 CB 1.475 23 residues pruned to eliminate duplicates Z: 9 9.807 1.811 0.244 0.564 1.000 0.750 CB 1.446 9 residues pruned to eliminate duplicates Z: 13 9.823 1.966 0.116 0.601 0.917 0.500 CB 1.281 13 residues pruned to eliminate duplicates Z: 11 10.849 1.971 0.275 0.515 0.900 0.500 CB 1.495 11 residues pruned to eliminate duplicates Z: 20 11.006 1.902 0.519 0.485 0.789 0.421 CB 1.124 20 residues pruned to eliminate duplicates Z: 15 8.785 1.928 0.361 0.385 0.714 0.500 CB 1.415 15 residues pruned to eliminate duplicates Z: 21 17.143 1.950 0.535 0.640 0.950 0.700 CB 1.182 23 residues pruned to eliminate duplicates Z: 8 6.058 1.664 0.472 0.342 1.000 0.143 CB 1.111 Z: 7 6.658 1.881 -0.041 0.640 1.000 0.833 CB 1.322 15 residues pruned to eliminate duplicates Z: 23 19.295 1.947 0.592 0.548 0.864 0.591 CB 1.466 22 residues pruned to eliminate duplicates Z: 11 10.122 1.758 0.487 0.678 0.800 0.800 CB 1.299 11 residues pruned to eliminate duplicates Z: 27 22.204 1.908 0.431 0.679 0.962 0.615 CB 1.407 23 residues pruned to eliminate duplicates Z: 14 17.387 1.716 0.483 0.905 1.000 0.769 CA 1.349 14 residues pruned to eliminate duplicates Z: 7 7.062 1.941 0.247 0.720 0.833 0.833 CB 1.171 7 residues pruned to eliminate duplicates Z: 27 19.693 1.881 0.449 0.610 0.923 0.577 CA 1.383 27 residues pruned to eliminate duplicates Z: 10 12.757 1.881 0.470 0.781 0.889 0.667 CA 1.351 10 residues pruned to eliminate duplicates Z: 9 14.616 1.857 0.647 0.782 1.000 0.750 N 1.318 9 residues pruned to eliminate duplicates Z: 34 21.437 1.853 0.467 0.587 0.909 0.606 CA 1.390 25 residues pruned to eliminate duplicates Z: 14 20.347 1.708 0.907 0.864 1.000 0.692 N 1.271 16 residues pruned to eliminate duplicates Z: 10 17.111 1.745 0.981 0.817 0.889 0.333 CA 1.409 10 residues pruned to eliminate duplicates Z: 17 18.783 1.768 0.773 0.756 0.938 0.688 CB 1.272 17 residues pruned to eliminate duplicates Z: 13 8.752 1.905 0.440 0.499 0.833 0.583 CA 1.106 13 residues pruned to eliminate duplicates Z: 6 5.740 1.670 0.350 0.577 1.000 0.600 CB 1.057 6 residues pruned to eliminate duplicates Z: 12 9.958 1.926 0.288 0.617 1.000 0.818 CA 1.084 12 residues pruned to eliminate duplicates Z: 12 9.061 1.951 0.307 0.527 0.909 0.727 CA 1.148 12 residues pruned to eliminate duplicates Z: 15 8.051 1.876 0.227 0.406 0.857 0.429 CA 1.203 15 residues pruned to eliminate duplicates Z: 33 27.716 2.016 0.557 0.719 0.906 0.750 CB 1.414 33 residues pruned to eliminate duplicates Z: 26 27.734 2.075 0.391 0.869 0.960 0.920 CA 1.462 26 residues pruned to eliminate duplicates Z: 22 22.916 2.093 0.660 0.706 0.905 0.762 CA 1.319 22 residues pruned to eliminate duplicates Z: 25 41.509 2.181 0.791 0.905 1.000 0.875 CA 1.544 24 residues pruned to eliminate duplicates Z: 25 39.850 2.135 0.843 0.899 1.000 0.875 CA 1.478 25 residues pruned to eliminate duplicates Z: 25 41.988 2.143 0.919 0.925 0.958 0.833 CA 1.525 25 residues pruned to eliminate duplicates Z: 26 47.749 2.134 1.084 0.883 1.000 0.760 CA 1.553 26 residues pruned to eliminate duplicates Z: 26 42.067 2.121 0.870 0.891 1.000 0.840 CB 1.524 26 residues pruned to eliminate duplicates Z: 45 46.016 1.992 0.894 0.814 0.955 0.682 CB 1.466 46 residues pruned to eliminate duplicates Z: 25 42.905 2.099 0.966 0.900 1.000 0.750 CA 1.516 25 residues pruned to eliminate duplicates Z: 39 47.016 2.040 0.954 0.882 0.921 0.737 CA 1.504 39 residues pruned to eliminate duplicates Z: 26 43.633 2.128 1.066 0.854 0.960 0.680 CA 1.527 26 residues pruned to eliminate duplicates Z: 27 45.162 2.085 1.151 0.880 1.000 0.692 CA 1.431 27 residues pruned to eliminate duplicates Z: 27 39.562 2.102 0.963 0.852 0.923 0.808 CB 1.507 27 residues pruned to eliminate duplicates Z: 26 44.688 2.123 1.146 0.854 0.960 0.640 CA 1.509 26 residues pruned to eliminate duplicates Z: 25 46.500 2.177 1.163 0.869 0.958 0.708 CB 1.537 25 residues pruned to eliminate duplicates Z: 26 48.847 2.137 1.130 0.904 1.000 0.800 CB 1.528 26 residues pruned to eliminate duplicates Z: 42 48.696 2.066 0.894 0.865 0.927 0.805 CA 1.535 42 residues pruned to eliminate duplicates Z: 27 45.464 2.093 1.161 0.862 0.962 0.731 CA 1.505 27 residues pruned to eliminate duplicates Z: 42 48.267 2.054 0.915 0.857 0.927 0.780 CA 1.524 42 residues pruned to eliminate duplicates Z: 28 40.489 2.032 1.145 0.816 0.926 0.556 CB 1.467 28 residues pruned to eliminate duplicates Z: 28 39.311 2.022 1.257 0.774 0.889 0.519 CB 1.464 28 residues pruned to eliminate duplicates Z: 12 6.504 1.624 0.208 0.405 0.818 0.273 CB 1.351 11 residues pruned to eliminate duplicates Z: 10 4.884 1.438 0.428 0.660 0.778 0.556 CB 0.879 13 residues pruned to eliminate duplicates Z: 14 17.101 1.998 0.119 0.913 1.000 0.923 CB 1.501 14 residues pruned to eliminate duplicates Z: 25 17.167 1.881 0.345 0.580 0.958 0.708 CB 1.338 32 residues pruned to eliminate duplicates Z: 29 18.842 2.045 0.323 0.518 0.929 0.714 CB 1.392 29 residues pruned to eliminate duplicates Z: 59 31.977 1.971 0.594 0.638 0.966 0.672 CB 1.216 59 residues pruned to eliminate duplicates Z: 30 22.567 2.016 0.723 0.510 0.897 0.552 CB 1.333 30 residues pruned to eliminate duplicates Z: 29 16.017 1.901 0.527 0.496 0.821 0.464 CB 1.274 29 residues pruned to eliminate duplicates Z: 34 27.083 2.008 0.663 0.482 0.970 0.545 CB 1.483 34 residues pruned to eliminate duplicates Z: 32 24.660 2.033 0.710 0.474 0.903 0.452 CB 1.449 32 residues pruned to eliminate duplicates Z: 30 25.169 2.050 0.734 0.512 0.966 0.552 CB 1.346 30 residues pruned to eliminate duplicates Z: 32 17.729 1.956 0.525 0.522 0.839 0.258 CB 1.246 32 residues pruned to eliminate duplicates Z: 30 21.753 2.006 0.679 0.501 0.897 0.552 CB 1.336 30 residues pruned to eliminate duplicates Z: 45 26.909 1.896 0.598 0.614 0.932 0.659 CB 1.289 45 residues pruned to eliminate duplicates Z: 27 17.893 1.920 0.553 0.492 0.885 0.538 CB 1.341 27 residues pruned to eliminate duplicates Z: 36 24.296 1.982 0.640 0.504 0.914 0.571 CB 1.376 36 residues pruned to eliminate duplicates Z: 57 26.611 1.893 0.429 0.533 0.929 0.554 CB 1.370 57 residues pruned to eliminate duplicates Z: 7 6.537 1.724 0.162 0.591 0.833 0.833 N 1.465 7 residues pruned to eliminate duplicates Z: 9 6.523 1.618 0.419 0.484 0.875 0.500 CB 1.167 9 residues pruned to eliminate duplicates Z: 25 19.896 1.806 0.719 0.725 0.958 0.792 CA 1.114 25 residues pruned to eliminate duplicates Z: 9 9.679 1.582 0.529 0.779 1.000 0.750 CA 1.106 9 residues pruned to eliminate duplicates Z: 8 8.825 1.645 0.633 0.825 0.857 0.714 CB 1.093 8 residues pruned to eliminate duplicates Z: 10 11.124 1.659 0.456 0.835 1.000 0.556 CB 1.151 10 residues pruned to eliminate duplicates Z: 8 10.355 1.689 0.566 0.852 0.857 0.714 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 11.592 1.663 0.525 0.888 1.000 0.556 CA 1.098 11 residues pruned to eliminate duplicates Z: 10 10.003 1.658 0.532 0.898 1.000 0.667 CA 0.938 10 residues pruned to eliminate duplicates Z: 12 12.466 1.622 0.566 0.867 1.000 0.455 CB 1.083 11 residues pruned to eliminate duplicates Z: 11 13.355 1.585 0.828 0.880 1.000 0.700 CB 1.056 11 residues pruned to eliminate duplicates Z: 11 12.735 1.657 0.660 0.912 1.000 0.800 CA 1.037 11 residues pruned to eliminate duplicates Z: 11 12.924 1.646 0.696 0.882 1.000 0.400 CB 1.060 11 residues pruned to eliminate duplicates Z: 10 10.027 1.481 0.845 0.878 0.889 0.444 CA 0.999 10 residues pruned to eliminate duplicates Z: 37 24.016 1.899 0.541 0.564 0.917 0.722 CA 1.402 39 residues pruned to eliminate duplicates Z: 6 2.833 1.524 0.751 0.309 0.600 0.200 CA 0.978 Z: 6 5.363 1.695 0.231 0.652 1.000 0.600 CA 0.998 6 residues pruned to eliminate duplicates Z: 28 19.589 1.935 0.591 0.584 0.889 0.704 CA 1.272 28 residues pruned to eliminate duplicates Z: 26 20.941 1.906 0.662 0.536 0.920 0.720 CA 1.387 26 residues pruned to eliminate duplicates Z: 26 19.763 1.914 0.597 0.557 0.920 0.720 CA 1.330 26 residues pruned to eliminate duplicates Z: 27 22.060 1.892 0.730 0.510 0.885 0.731 CA 1.479 27 residues pruned to eliminate duplicates Z: 26 19.297 1.925 0.647 0.501 0.840 0.640 CA 1.448 26 residues pruned to eliminate duplicates Z: 24 23.798 2.017 0.692 0.509 0.957 0.739 CB 1.506 24 residues pruned to eliminate duplicates Z: 29 24.841 1.987 0.659 0.563 0.929 0.786 CA 1.443 29 residues pruned to eliminate duplicates Z: 26 25.660 1.961 0.747 0.574 0.960 0.840 CA 1.453 26 residues pruned to eliminate duplicates Z: 25 23.370 1.984 0.809 0.491 0.917 0.417 CA 1.463 25 residues pruned to eliminate duplicates Z: 27 23.506 1.893 0.748 0.564 0.923 0.654 CA 1.419 27 residues pruned to eliminate duplicates Z: 26 25.141 1.979 0.656 0.568 0.960 0.720 CA 1.496 26 residues pruned to eliminate duplicates Z: 27 23.080 1.911 0.717 0.554 0.923 0.731 CB 1.419 27 residues pruned to eliminate duplicates Z: 26 25.503 1.940 0.767 0.550 0.960 0.640 CA 1.477 26 residues pruned to eliminate duplicates Z: 27 22.907 1.894 0.698 0.521 0.962 0.577 CA 1.423 27 residues pruned to eliminate duplicates Z: 28 26.688 2.001 0.653 0.592 0.963 0.556 CA 1.476 28 residues pruned to eliminate duplicates Z: 28 26.822 1.969 0.762 0.612 0.926 0.667 CA 1.445 28 residues pruned to eliminate duplicates Z: 40 25.738 1.902 0.635 0.539 0.923 0.462 CB 1.382 40 residues pruned to eliminate duplicates Z: 28 28.059 1.937 0.880 0.544 0.926 0.593 CA 1.534 28 residues pruned to eliminate duplicates Z: 30 22.763 1.907 0.658 0.540 0.931 0.586 CA 1.381 30 residues pruned to eliminate duplicates Z: 28 25.499 1.950 0.682 0.608 0.926 0.704 CA 1.458 28 residues pruned to eliminate duplicates Z: 24 26.272 1.997 0.857 0.589 0.957 0.652 CA 1.418 24 residues pruned to eliminate duplicates Z: 6 3.195 1.829 0.219 0.461 1.000 0.600 CB 0.667 3 residues pruned to eliminate duplicates Z: 6 5.707 1.680 0.755 0.488 0.800 0.200 CB 1.095 6 residues pruned to eliminate duplicates Z: 35 26.304 2.037 0.582 0.516 0.941 0.618 CB 1.464 38 residues pruned to eliminate duplicates Z: 6 5.242 1.653 0.164 0.460 1.000 0.800 O 1.269 6 residues pruned to eliminate duplicates Z: 43 28.046 2.048 0.571 0.528 0.952 0.643 CB 1.374 43 residues pruned to eliminate duplicates Z: 41 28.057 2.017 0.513 0.537 0.950 0.600 CB 1.475 41 residues pruned to eliminate duplicates Z: 34 24.527 2.061 0.462 0.485 0.970 0.697 CB 1.483 34 residues pruned to eliminate duplicates Z: 32 24.711 2.019 0.671 0.507 0.903 0.613 CB 1.446 32 residues pruned to eliminate duplicates Z: 45 29.498 2.004 0.609 0.531 0.955 0.591 CB 1.401 44 residues pruned to eliminate duplicates Z: 16 24.799 2.100 0.632 0.798 1.000 0.933 CB 1.440 16 residues pruned to eliminate duplicates Z: 27 24.371 2.061 0.627 0.521 0.962 0.846 CB 1.452 27 residues pruned to eliminate duplicates Z: 43 27.462 2.026 0.532 0.543 0.952 0.571 CB 1.374 43 residues pruned to eliminate duplicates Z: 27 24.526 2.056 0.658 0.540 0.923 0.731 CA 1.470 27 residues pruned to eliminate duplicates Z: 46 27.258 1.979 0.550 0.578 0.956 0.711 CB 1.286 46 residues pruned to eliminate duplicates Z: 15 19.326 1.990 0.381 0.912 1.000 0.929 CA 1.331 15 residues pruned to eliminate duplicates Z: 49 25.917 1.947 0.567 0.505 0.938 0.521 CB 1.302 49 residues pruned to eliminate duplicates Z: 24 25.967 2.106 0.598 0.545 1.000 0.696 CB 1.540 24 residues pruned to eliminate duplicates Z: 46 28.520 1.986 0.603 0.571 0.956 0.600 CB 1.305 46 residues pruned to eliminate duplicates Z: 34 24.678 2.022 0.674 0.502 0.939 0.727 CB 1.348 34 residues pruned to eliminate duplicates Z: 44 28.498 2.012 0.718 0.552 0.930 0.651 CB 1.284 53 residues pruned to eliminate duplicates Z: 15 23.244 2.067 0.667 0.918 0.929 0.857 CA 1.369 15 residues pruned to eliminate duplicates Z: 33 24.993 1.942 0.732 0.563 0.938 0.656 CB 1.318 33 residues pruned to eliminate duplicates Z: 44 25.763 1.999 0.647 0.519 0.907 0.628 CB 1.291 44 residues pruned to eliminate duplicates Z: 42 27.160 2.042 0.686 0.522 0.927 0.659 CB 1.301 42 residues pruned to eliminate duplicates Z: 41 26.628 2.054 0.610 0.530 0.925 0.475 CB 1.336 43 residues pruned to eliminate duplicates Z: 6 6.038 1.560 0.596 0.297 1.000 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 21 11.823 1.790 0.475 0.401 0.900 0.450 CB 1.235 21 residues pruned to eliminate duplicates Z: 17 10.273 1.910 0.321 0.424 0.938 0.562 CB 1.175 17 residues pruned to eliminate duplicates Z: 16 9.833 1.942 0.484 0.495 0.800 0.467 CB 1.107 16 residues pruned to eliminate duplicates Z: 16 6.064 1.853 0.115 0.461 0.800 0.333 CB 0.986 16 residues pruned to eliminate duplicates Z: 14 11.719 1.900 0.507 0.504 0.846 0.462 CB 1.337 14 residues pruned to eliminate duplicates Z: 15 12.913 1.760 0.596 0.521 0.857 0.429 CB 1.405 14 residues pruned to eliminate duplicates Z: 9 11.881 1.796 0.613 0.729 1.000 0.250 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 10.849 1.824 0.263 0.723 1.000 0.500 CB 1.362 9 residues pruned to eliminate duplicates Z: 13 14.713 1.951 0.361 0.668 1.000 0.500 CB 1.369 14 residues pruned to eliminate duplicates Z: 9 7.740 1.807 0.291 0.752 0.875 0.500 CB 1.071 8 residues pruned to eliminate duplicates Z: 13 18.485 2.000 0.708 0.798 0.917 0.583 CA 1.313 13 residues pruned to eliminate duplicates Z: 17 14.752 2.038 0.265 0.665 0.938 0.625 CA 1.311 17 residues pruned to eliminate duplicates Z: 18 15.760 1.915 0.399 0.666 1.000 0.706 CA 1.224 18 residues pruned to eliminate duplicates Z: 17 23.328 2.050 0.862 0.679 0.938 0.688 CA 1.383 14 residues pruned to eliminate duplicates Z: 12 24.122 2.130 0.792 0.895 1.000 0.545 CA 1.366 12 residues pruned to eliminate duplicates Z: 20 17.263 1.944 0.493 0.595 0.947 0.579 CA 1.315 18 residues pruned to eliminate duplicates Z: 11 28.444 2.134 0.989 0.893 1.000 0.700 CA 1.521 11 residues pruned to eliminate duplicates Z: 17 19.243 2.061 0.590 0.700 0.938 0.750 CB 1.305 17 residues pruned to eliminate duplicates Z: 15 15.809 1.949 0.593 0.715 0.929 0.571 CA 1.206 15 residues pruned to eliminate duplicates Z: 17 21.852 2.096 0.697 0.694 0.938 0.688 CA 1.372 18 residues pruned to eliminate duplicates Z: 11 27.246 2.157 0.927 0.910 1.000 0.900 CA 1.469 11 residues pruned to eliminate duplicates Z: 18 17.880 1.977 0.592 0.674 0.941 0.706 CA 1.247 18 residues pruned to eliminate duplicates Z: 16 18.510 2.035 0.469 0.763 1.000 0.733 CA 1.265 16 residues pruned to eliminate duplicates Z: 8 4.829 1.801 0.149 0.435 0.857 0.429 CA 1.100 8 residues pruned to eliminate duplicates 6 1.170 1.413 0.303 0.179 0.800 0.200 CA 0.523 ? Z: 7 3.590 1.129 0.673 0.481 1.000 0.833 N 0.790 619 residues left after pruning, divided into chains as follows: A: 17 B: 7 C: 7 D: 8 E: 6 F: 12 G: 24 H: 36 I: 41 J: 124 K: 19 L: 51 M: 30 N: 14 O: 31 P: 43 Q: 17 R: 12 S: 39 T: 65 U: 16 CC for partial structure against native data = 31.35 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.471, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.649, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.657, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.663, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.665, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3162 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 778 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 21.240 2.130 0.305 0.914 1.000 0.846 CB 1.499 B: 16 25.121 2.053 0.530 0.906 1.000 0.933 CA 1.469 14 residues pruned to eliminate duplicates C: 25 35.113 2.055 0.688 0.935 1.000 0.833 CB 1.440 D: 18 27.090 1.983 0.688 0.893 0.941 0.706 CB 1.498 E: 22 29.178 2.157 0.290 0.950 1.000 1.000 CB 1.578 24 residues pruned to eliminate duplicates F: 10 21.850 2.252 0.722 0.894 0.889 0.556 CB 1.516 G: 15 23.629 2.120 0.376 0.912 1.000 0.786 CB 1.533 H: 19 25.500 1.853 0.699 0.923 1.000 0.833 CA 1.341 I: 16 27.856 2.024 0.677 0.883 1.000 0.933 CB 1.533 16 residues pruned to eliminate duplicates J: 19 21.948 1.982 0.630 0.877 0.889 0.833 CB 1.308 18 residues pruned to eliminate duplicates K: 24 31.326 2.119 0.457 0.902 1.000 0.826 CB 1.509 24 residues pruned to eliminate duplicates L: 19 21.611 1.828 0.621 0.890 0.889 0.722 CA 1.391 19 residues pruned to eliminate duplicates M: 13 19.967 1.942 0.752 0.806 0.917 0.667 CB 1.414 N: 15 29.606 2.098 0.799 0.929 0.929 0.571 CB 1.579 15 residues pruned to eliminate duplicates O: 14 16.479 1.827 0.611 0.874 0.923 0.923 CA 1.225 P: 15 21.516 2.062 0.353 0.901 1.000 1.000 CB 1.471 15 residues pruned to eliminate duplicates Q: 16 24.773 2.055 0.432 0.925 1.000 0.867 CA 1.525 15 residues pruned to eliminate duplicates R: 13 17.218 1.804 0.390 0.917 1.000 1.000 CB 1.398 S: 18 32.676 2.176 0.743 0.911 1.000 0.706 CB 1.481 18 residues pruned to eliminate duplicates T: 23 38.377 2.144 0.690 0.935 1.000 0.909 CA 1.573 23 residues pruned to eliminate duplicates U: 8 11.148 2.058 0.355 0.589 1.000 0.857 CB 1.388 V: 16 23.564 2.017 0.436 0.898 1.000 0.800 CA 1.503 16 residues pruned to eliminate duplicates W: 19 33.766 2.173 0.921 0.931 1.000 0.889 CB 1.332 19 residues pruned to eliminate duplicates X: 19 21.200 1.971 0.465 0.854 0.944 0.722 CA 1.353 19 residues pruned to eliminate duplicates Y: 22 48.036 2.190 1.184 0.934 1.000 0.571 CB 1.528 23 residues pruned to eliminate duplicates Z: 17 19.674 1.916 0.578 0.856 0.812 0.500 CB 1.477 17 residues pruned to eliminate duplicates Z: 14 22.614 2.179 0.430 0.925 0.923 0.846 CA 1.531 14 residues pruned to eliminate duplicates Z: 19 21.029 1.841 0.696 0.873 0.889 0.667 CA 1.300 19 residues pruned to eliminate duplicates Z: 15 23.498 2.021 0.749 0.874 0.857 0.500 CB 1.509 Z: 18 24.188 1.924 0.724 0.866 0.882 0.765 CB 1.466 18 residues pruned to eliminate duplicates Z: 22 27.306 2.103 0.452 0.915 1.000 0.905 CB 1.379 22 residues pruned to eliminate duplicates Z: 11 25.616 2.203 0.822 0.888 1.000 0.800 CA 1.454 10 residues pruned to eliminate duplicates Z: 14 24.983 2.139 0.621 0.896 0.923 0.923 CA 1.551 14 residues pruned to eliminate duplicates Z: 24 38.270 2.117 0.849 0.932 1.000 0.913 CA 1.424 24 residues pruned to eliminate duplicates Z: 25 23.050 1.979 0.370 0.913 0.958 0.875 CB 1.281 25 residues pruned to eliminate duplicates Z: 14 24.064 2.063 0.599 0.918 1.000 0.923 CB 1.427 14 residues pruned to eliminate duplicates Z: 14 29.769 2.171 0.782 0.917 0.923 0.615 CA 1.631 16 residues pruned to eliminate duplicates Z: 13 16.582 2.063 0.364 0.819 0.917 0.750 CB 1.407 12 residues pruned to eliminate duplicates Z: 7 14.204 2.070 0.805 0.861 0.833 0.667 CB 1.368 Z: 15 24.434 2.106 0.503 0.897 1.000 0.857 CB 1.476 15 residues pruned to eliminate duplicates Z: 10 15.007 1.868 0.804 0.923 1.000 1.000 CB 1.043 Z: 11 21.359 2.185 0.947 0.920 0.800 0.800 CB 1.398 10 residues pruned to eliminate duplicates Z: 10 5.912 1.716 0.371 0.597 0.778 0.444 CB 0.982 Z: 25 39.625 2.074 1.014 0.912 0.958 0.750 CB 1.432 25 residues pruned to eliminate duplicates Z: 14 17.253 1.950 0.688 0.816 0.846 0.692 CB 1.306 14 residues pruned to eliminate duplicates Z: 6 5.170 1.823 0.523 0.849 1.000 0.800 CB 0.618 Z: 9 12.901 1.772 0.837 0.844 0.875 0.625 CB 1.192 7 residues pruned to eliminate duplicates Z: 7 7.911 1.651 0.549 0.788 0.833 0.667 CA 1.176 Z: 23 31.245 2.139 0.584 0.942 1.000 0.909 CB 1.363 23 residues pruned to eliminate duplicates Z: 6 3.703 1.671 0.118 0.394 0.800 0.200 CB 1.239 Z: 16 10.051 1.882 0.494 0.361 0.800 0.467 CB 1.340 Z: 14 16.705 1.799 0.440 0.908 1.000 0.923 CA 1.271 14 residues pruned to eliminate duplicates Z: 23 31.208 2.122 0.543 0.921 1.000 0.773 CA 1.430 23 residues pruned to eliminate duplicates Z: 14 24.989 2.059 0.577 0.895 1.000 0.769 CB 1.529 14 residues pruned to eliminate duplicates Z: 46 25.780 1.959 0.585 0.510 0.956 0.511 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 4.383 1.820 0.462 0.210 0.714 0.571 CB 1.229 Z: 18 22.392 2.009 0.756 0.851 0.941 0.765 CA 1.211 18 residues pruned to eliminate duplicates Z: 18 19.444 1.919 0.736 0.868 0.824 0.706 CB 1.256 18 residues pruned to eliminate duplicates Z: 18 25.881 1.870 0.709 0.895 0.941 0.706 CB 1.496 18 residues pruned to eliminate duplicates Z: 6 7.420 1.694 0.543 0.714 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 13 14.288 2.061 0.106 0.776 0.917 0.500 CA 1.547 13 residues pruned to eliminate duplicates Z: 18 28.387 1.996 0.972 0.874 0.941 0.412 CB 1.352 18 residues pruned to eliminate duplicates Z: 16 17.671 1.703 0.464 0.873 1.000 0.867 CA 1.332 Z: 15 26.618 1.914 0.958 0.941 1.000 0.643 CB 1.317 Z: 15 19.155 2.052 0.460 0.607 1.000 0.786 CB 1.545 12 residues pruned to eliminate duplicates Z: 23 43.702 2.122 1.150 0.930 0.955 0.455 CA 1.496 23 residues pruned to eliminate duplicates Z: 10 12.592 1.762 0.836 0.838 1.000 0.778 CB 0.970 9 residues pruned to eliminate duplicates Z: 9 7.740 1.862 0.472 0.464 0.875 0.500 CB 1.183 Z: 15 24.066 1.999 0.542 0.887 1.000 0.929 CA 1.504 15 residues pruned to eliminate duplicates Z: 15 19.395 1.694 0.614 0.886 1.000 0.500 CA 1.367 14 residues pruned to eliminate duplicates Z: 15 23.053 1.982 0.656 0.866 0.929 0.857 CB 1.479 15 residues pruned to eliminate duplicates Z: 11 22.547 1.836 1.209 0.895 0.900 0.400 CA 1.399 Z: 17 8.757 1.778 0.669 0.358 0.812 0.562 CB 1.058 Z: 13 17.658 1.978 0.751 0.834 0.833 0.667 CB 1.324 12 residues pruned to eliminate duplicates Z: 19 24.856 1.944 0.688 0.879 0.944 0.778 CB 1.371 19 residues pruned to eliminate duplicates Z: 14 22.074 2.017 0.456 0.879 1.000 0.846 CB 1.512 14 residues pruned to eliminate duplicates Z: 19 21.619 1.985 0.527 0.839 0.944 0.667 CB 1.330 19 residues pruned to eliminate duplicates Z: 13 22.565 2.148 0.482 0.921 1.000 0.750 CB 1.440 13 residues pruned to eliminate duplicates Z: 23 24.357 2.088 0.267 0.919 0.955 0.909 CB 1.449 23 residues pruned to eliminate duplicates Z: 16 19.069 1.855 0.408 0.894 1.000 0.733 CB 1.353 15 residues pruned to eliminate duplicates Z: 16 27.914 2.041 0.632 0.918 1.000 0.867 CA 1.526 24 residues pruned to eliminate duplicates Z: 25 37.621 2.067 1.043 0.887 0.958 0.500 CB 1.368 25 residues pruned to eliminate duplicates Z: 7 9.163 1.784 0.701 0.773 0.833 0.833 CB 1.162 Z: 15 22.890 2.105 0.510 0.737 1.000 0.643 CA 1.556 14 residues pruned to eliminate duplicates Z: 15 31.703 2.033 1.104 0.923 0.929 0.357 CB 1.499 14 residues pruned to eliminate duplicates 8 1.835 1.723 -0.147 0.211 0.571 0.429 CB 1.161 ? Z: 12 21.241 1.969 0.644 0.917 1.000 1.000 CB 1.397 13 residues pruned to eliminate duplicates Z: 14 8.576 1.940 0.137 0.333 0.923 0.538 CB 1.402 Z: 16 16.635 1.911 0.349 0.907 1.000 0.800 CA 1.184 16 residues pruned to eliminate duplicates Z: 21 13.397 1.883 0.454 0.468 0.900 0.600 CB 1.255 21 residues pruned to eliminate duplicates Z: 15 12.430 1.816 0.319 0.796 0.929 0.714 CB 1.152 Z: 17 32.122 2.079 0.943 0.883 1.000 0.750 CB 1.437 19 residues pruned to eliminate duplicates Z: 21 24.899 2.110 0.437 0.698 1.000 0.900 CA 1.533 27 residues pruned to eliminate duplicates Z: 19 18.125 1.812 0.303 0.918 1.000 0.833 CA 1.276 19 residues pruned to eliminate duplicates Z: 11 19.584 2.181 0.440 0.893 1.000 0.900 CA 1.416 12 residues pruned to eliminate duplicates Z: 7 4.493 1.494 0.125 0.688 0.833 0.667 CB 1.103 Z: 19 21.671 1.827 0.607 0.892 0.944 0.722 CA 1.323 19 residues pruned to eliminate duplicates Z: 16 21.673 1.961 0.570 0.868 1.000 0.733 CB 1.329 16 residues pruned to eliminate duplicates Z: 9 5.475 1.650 0.347 0.497 0.875 0.750 CB 0.999 Z: 11 5.103 1.610 0.633 0.183 0.700 0.400 CB 1.285 Z: 18 16.063 1.673 0.632 0.814 0.941 0.588 CB 1.153 15 residues pruned to eliminate duplicates Z: 15 22.192 2.156 0.470 0.913 1.000 0.929 CA 1.325 15 residues pruned to eliminate duplicates Z: 15 22.142 2.021 0.434 0.885 0.929 0.786 CA 1.587 15 residues pruned to eliminate duplicates Z: 14 9.942 1.810 0.357 0.459 0.923 0.462 CA 1.268 6 residues pruned to eliminate duplicates Z: 15 28.742 2.087 0.648 0.911 1.000 0.857 CA 1.583 15 residues pruned to eliminate duplicates Z: 16 29.862 2.027 0.854 0.923 1.000 0.467 CA 1.442 16 residues pruned to eliminate duplicates Z: 16 25.692 1.994 0.733 0.888 0.933 0.867 CB 1.482 16 residues pruned to eliminate duplicates Z: 15 26.721 2.055 0.708 0.894 1.000 0.857 CA 1.460 15 residues pruned to eliminate duplicates Z: 13 15.215 1.793 0.355 0.839 1.000 0.750 CB 1.350 Z: 15 22.814 1.885 0.698 0.928 1.000 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 16 20.309 1.834 0.645 0.900 0.933 0.533 CB 1.331 16 residues pruned to eliminate duplicates Z: 14 16.839 1.907 0.276 0.900 1.000 0.769 CB 1.371 14 residues pruned to eliminate duplicates Z: 67 30.927 1.908 0.665 0.583 0.864 0.591 CB 1.281 32 residues pruned to eliminate duplicates Z: 8 10.010 1.645 0.642 0.856 1.000 1.000 CA 1.033 Z: 17 28.413 1.966 0.884 0.897 0.938 0.625 CB 1.464 17 residues pruned to eliminate duplicates Z: 15 20.692 1.920 0.730 0.904 0.929 0.643 CB 1.277 15 residues pruned to eliminate duplicates Z: 10 10.816 1.930 0.253 0.595 0.889 0.556 CB 1.532 Z: 15 26.659 2.011 0.736 0.879 1.000 0.857 CB 1.481 15 residues pruned to eliminate duplicates Z: 6 4.468 1.891 -0.237 0.784 1.000 0.600 CB 1.078 6 residues pruned to eliminate duplicates Z: 10 21.497 1.755 1.166 0.912 1.000 0.444 CB 1.335 10 residues pruned to eliminate duplicates Z: 20 22.473 1.810 0.523 0.886 0.947 0.842 CA 1.424 20 residues pruned to eliminate duplicates Z: 15 23.627 2.111 0.390 0.918 1.000 0.857 CB 1.517 15 residues pruned to eliminate duplicates Z: 23 46.332 2.185 1.069 0.941 1.000 0.727 CB 1.516 23 residues pruned to eliminate duplicates Z: 8 8.834 1.605 0.550 0.829 1.000 0.714 CB 1.010 8 residues pruned to eliminate duplicates Z: 38 24.305 1.973 0.615 0.609 0.865 0.595 CB 1.307 38 residues pruned to eliminate duplicates Z: 11 19.302 1.812 1.001 0.851 0.900 0.900 CA 1.385 11 residues pruned to eliminate duplicates Z: 15 26.203 2.077 0.583 0.925 1.000 1.000 CA 1.494 15 residues pruned to eliminate duplicates Z: 23 47.247 2.171 1.108 0.948 1.000 0.864 CB 1.520 23 residues pruned to eliminate duplicates Z: 26 21.584 1.957 0.550 0.599 0.880 0.600 CB 1.471 18 residues pruned to eliminate duplicates Z: 14 17.361 1.919 0.484 0.890 1.000 0.769 CB 1.216 14 residues pruned to eliminate duplicates Z: 12 19.572 1.951 1.046 0.869 0.909 0.818 CB 1.188 12 residues pruned to eliminate duplicates Z: 11 15.234 1.809 0.777 0.880 1.000 0.900 CB 1.086 11 residues pruned to eliminate duplicates Z: 27 14.626 1.897 0.619 0.446 0.885 0.346 CB 1.116 27 residues pruned to eliminate duplicates Z: 9 16.871 1.750 0.981 0.765 0.875 0.750 CB 1.554 Z: 15 23.281 2.049 0.469 0.910 1.000 0.857 CA 1.465 15 residues pruned to eliminate duplicates Z: 7 4.582 1.870 0.170 0.480 0.833 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 10 6.776 1.671 0.311 0.380 0.889 0.444 CA 1.319 Z: 14 14.048 1.691 0.700 0.813 0.846 0.692 CA 1.220 14 residues pruned to eliminate duplicates Z: 16 19.225 1.818 0.496 0.912 0.933 0.733 CB 1.385 16 residues pruned to eliminate duplicates Z: 24 12.266 1.807 0.398 0.425 0.826 0.478 CB 1.324 24 residues pruned to eliminate duplicates Z: 13 25.209 1.863 0.864 0.918 1.000 0.583 N 1.478 13 residues pruned to eliminate duplicates Z: 15 23.793 2.023 0.628 0.878 1.000 0.786 CA 1.402 15 residues pruned to eliminate duplicates Z: 13 13.802 1.907 0.494 0.894 0.917 0.833 CB 1.094 13 residues pruned to eliminate duplicates Z: 12 17.530 1.727 0.928 0.828 0.909 0.818 CA 1.316 12 residues pruned to eliminate duplicates Z: 8 14.121 1.984 0.907 0.892 0.857 0.714 CB 1.182 8 residues pruned to eliminate duplicates Z: 8 3.751 1.576 0.336 0.324 0.857 0.286 CB 0.953 Z: 16 23.283 1.878 0.552 0.933 1.000 0.933 CB 1.440 16 residues pruned to eliminate duplicates Z: 11 15.029 1.620 0.805 0.715 1.000 0.500 O 1.338 11 residues pruned to eliminate duplicates Z: 13 17.895 2.131 0.572 0.427 1.000 0.667 CA 1.664 16 residues pruned to eliminate duplicates Z: 18 23.960 1.915 0.635 0.891 0.941 0.765 CA 1.417 18 residues pruned to eliminate duplicates Z: 7 6.989 2.012 -0.100 0.624 1.000 1.000 CB 1.402 6 residues pruned to eliminate duplicates Z: 18 28.597 1.916 0.837 0.932 0.941 0.706 CA 1.462 19 residues pruned to eliminate duplicates Z: 6 5.969 1.994 0.037 0.820 1.000 1.000 CB 0.978 6 residues pruned to eliminate duplicates Z: 13 13.640 1.922 0.422 0.874 0.917 0.750 CB 1.144 13 residues pruned to eliminate duplicates Z: 14 23.512 2.055 0.669 0.910 1.000 0.692 CB 1.348 14 residues pruned to eliminate duplicates Z: 12 14.755 1.758 1.053 0.920 1.000 0.909 CB 0.868 12 residues pruned to eliminate duplicates Z: 19 24.954 1.846 0.808 0.901 0.889 0.611 CA 1.416 19 residues pruned to eliminate duplicates Z: 6 3.337 1.653 0.339 0.449 0.800 0.400 CB 0.888 Z: 11 23.597 2.155 0.904 0.908 1.000 0.700 CA 1.292 10 residues pruned to eliminate duplicates Z: 11 16.331 1.758 0.858 0.819 0.900 0.800 CA 1.332 10 residues pruned to eliminate duplicates Z: 7 14.468 2.064 0.683 0.790 0.833 0.833 CB 1.582 7 residues pruned to eliminate duplicates Z: 16 21.682 2.019 0.401 0.904 1.000 1.000 CA 1.409 16 residues pruned to eliminate duplicates Z: 12 27.063 2.031 1.188 0.884 1.000 0.636 CA 1.326 12 residues pruned to eliminate duplicates Z: 19 24.598 1.889 0.842 0.907 1.000 0.833 CB 1.184 19 residues pruned to eliminate duplicates Z: 18 29.643 2.008 1.013 0.905 1.000 0.706 CB 1.266 17 residues pruned to eliminate duplicates Z: 19 22.001 1.852 0.709 0.868 1.000 0.833 CB 1.198 19 residues pruned to eliminate duplicates Z: 16 33.192 2.032 1.083 0.933 1.000 0.600 CB 1.414 16 residues pruned to eliminate duplicates Z: 8 2.976 1.688 0.490 0.227 0.571 0.429 CB 1.076 Z: 15 20.023 1.925 0.627 0.898 0.929 0.643 CB 1.317 15 residues pruned to eliminate duplicates Z: 6 6.496 1.702 0.547 0.611 0.800 0.800 CB 1.241 Z: 10 17.433 1.769 0.761 0.825 1.000 0.778 CA 1.408 11 residues pruned to eliminate duplicates Z: 7 3.319 1.580 0.708 0.248 0.667 0.500 N 1.007 7 residues pruned to eliminate duplicates Z: 19 26.399 1.882 0.893 0.922 1.000 0.944 CA 1.229 19 residues pruned to eliminate duplicates Z: 16 28.740 2.024 0.729 0.925 1.000 0.867 CA 1.488 16 residues pruned to eliminate duplicates Z: 12 22.489 2.024 0.861 0.863 1.000 0.818 CA 1.321 12 residues pruned to eliminate duplicates Z: 10 14.679 1.846 0.695 0.906 0.889 0.889 CA 1.251 10 residues pruned to eliminate duplicates Z: 19 28.183 1.829 0.815 0.928 1.000 0.722 CA 1.402 19 residues pruned to eliminate duplicates Z: 16 25.905 1.989 0.680 0.900 1.000 0.867 CB 1.431 16 residues pruned to eliminate duplicates Z: 11 17.563 1.785 0.776 0.882 0.900 0.800 CA 1.409 11 residues pruned to eliminate duplicates Z: 15 20.440 2.084 0.200 0.909 1.000 0.929 CA 1.549 15 residues pruned to eliminate duplicates Z: 7 10.973 1.740 0.399 0.847 1.000 0.500 CB 1.367 Z: 6 5.261 1.597 0.436 0.514 1.000 0.800 CA 1.013 Z: 24 25.435 1.931 0.652 0.588 1.000 0.739 CB 1.529 16 residues pruned to eliminate duplicates Z: 11 11.582 1.806 0.598 0.919 1.000 1.000 CB 0.895 11 residues pruned to eliminate duplicates Z: 22 37.567 2.162 0.727 0.917 1.000 0.762 CB 1.550 22 residues pruned to eliminate duplicates Z: 20 9.878 1.698 0.340 0.400 0.895 0.526 O 1.237 Z: 10 17.670 1.750 1.295 0.908 0.889 0.333 CB 1.172 10 residues pruned to eliminate duplicates Z: 9 7.054 1.589 0.284 0.760 0.875 0.500 CB 1.109 9 residues pruned to eliminate duplicates Z: 6 3.686 1.613 0.575 0.299 0.800 0.800 CB 1.014 6 residues pruned to eliminate duplicates 6 1.557 1.542 0.044 0.634 0.800 0.800 N 0.477 ? Z: 35 16.370 1.838 0.443 0.406 0.853 0.559 CB 1.370 35 residues pruned to eliminate duplicates Z: 15 14.234 1.825 0.362 0.889 0.857 0.643 CB 1.285 15 residues pruned to eliminate duplicates Z: 14 19.328 1.964 0.412 0.934 1.000 0.846 CB 1.348 14 residues pruned to eliminate duplicates Z: 24 37.317 2.107 0.987 0.905 1.000 0.739 CB 1.322 24 residues pruned to eliminate duplicates Z: 14 11.546 1.830 0.290 0.833 0.923 0.615 CB 1.103 14 residues pruned to eliminate duplicates Z: 48 28.426 1.847 0.729 0.642 0.915 0.638 CB 1.242 50 residues pruned to eliminate duplicates Z: 16 25.139 1.832 0.745 0.936 1.000 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 12 11.375 1.604 0.667 0.862 1.000 0.909 CB 0.942 Z: 8 7.121 1.761 0.303 0.768 0.714 0.286 CB 1.295 8 residues pruned to eliminate duplicates Z: 14 18.304 1.813 0.650 0.875 1.000 1.000 CA 1.234 14 residues pruned to eliminate duplicates Z: 10 9.490 1.932 0.264 0.581 1.000 0.333 CB 1.198 Z: 13 18.492 1.695 0.867 0.839 1.000 0.917 CB 1.259 13 residues pruned to eliminate duplicates Z: 15 34.038 2.077 0.944 0.922 1.000 0.786 CB 1.584 15 residues pruned to eliminate duplicates Z: 8 6.683 1.728 0.374 0.477 0.714 0.571 CB 1.525 8 residues pruned to eliminate duplicates Z: 19 16.467 1.965 0.349 0.587 1.000 0.722 CA 1.348 19 residues pruned to eliminate duplicates Z: 7 7.185 1.611 0.465 0.507 1.000 0.333 CA 1.235 7 residues pruned to eliminate duplicates Z: 15 18.903 1.880 0.822 0.769 0.929 0.643 CB 1.252 15 residues pruned to eliminate duplicates Z: 25 10.737 1.735 0.336 0.421 0.750 0.500 CB 1.368 7 residues pruned to eliminate duplicates Z: 9 10.598 1.667 0.797 0.848 0.750 0.750 CB 1.238 10 residues pruned to eliminate duplicates Z: 14 14.323 1.700 0.722 0.715 0.846 0.692 CA 1.319 14 residues pruned to eliminate duplicates Z: 9 3.193 1.484 0.172 0.397 0.625 0.125 CB 1.159 7 residues pruned to eliminate duplicates Z: 17 19.825 1.574 0.903 0.903 0.938 0.688 CB 1.258 18 residues pruned to eliminate duplicates Z: 7 9.688 1.995 0.453 0.643 1.000 0.500 CB 1.193 9 residues pruned to eliminate duplicates Z: 15 19.148 1.933 0.620 0.870 0.929 0.643 CA 1.285 15 residues pruned to eliminate duplicates Z: 11 7.291 1.748 0.200 0.583 0.800 0.700 N 1.269 6 residues pruned to eliminate duplicates Z: 9 6.011 1.722 0.237 0.368 1.000 0.750 CA 1.150 9 residues pruned to eliminate duplicates Z: 12 4.848 1.673 0.079 0.322 0.818 0.727 CA 1.204 10 residues pruned to eliminate duplicates Z: 15 28.083 2.062 0.682 0.933 1.000 0.929 CA 1.510 15 residues pruned to eliminate duplicates Z: 11 16.541 1.750 0.694 0.897 0.900 0.900 CA 1.403 11 residues pruned to eliminate duplicates Z: 9 12.495 1.673 0.507 0.833 1.000 0.500 O 1.314 9 residues pruned to eliminate duplicates Z: 14 13.292 1.728 0.350 0.848 0.923 0.692 CB 1.269 14 residues pruned to eliminate duplicates Z: 14 22.808 1.759 0.723 0.925 1.000 0.769 CA 1.465 14 residues pruned to eliminate duplicates Z: 10 6.139 1.801 0.177 0.515 0.667 0.444 CA 1.426 11 residues pruned to eliminate duplicates Z: 15 5.126 1.640 0.645 0.235 0.571 0.143 CB 1.209 15 residues pruned to eliminate duplicates Z: 9 7.372 1.649 0.196 0.754 0.875 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 14 16.006 1.666 0.776 0.881 1.000 0.692 CA 1.087 14 residues pruned to eliminate duplicates Z: 15 24.671 2.016 0.728 0.670 1.000 0.786 CB 1.617 15 residues pruned to eliminate duplicates Z: 13 21.919 1.944 0.828 0.882 1.000 0.833 CA 1.288 13 residues pruned to eliminate duplicates Z: 12 7.270 1.840 0.194 0.449 1.000 0.545 CB 1.051 12 residues pruned to eliminate duplicates Z: 7 8.397 1.698 0.170 0.865 1.000 0.667 CB 1.264 7 residues pruned to eliminate duplicates Z: 14 20.342 1.833 0.980 0.852 0.923 0.692 CB 1.246 14 residues pruned to eliminate duplicates Z: 18 25.698 1.953 0.598 0.862 1.000 0.824 CB 1.467 18 residues pruned to eliminate duplicates Z: 15 18.232 1.943 0.579 0.884 1.000 0.786 CA 1.147 15 residues pruned to eliminate duplicates Z: 14 20.489 1.942 0.553 0.923 1.000 0.923 CB 1.324 14 residues pruned to eliminate duplicates Z: 15 20.117 1.894 0.708 0.830 1.000 0.714 CB 1.250 15 residues pruned to eliminate duplicates Z: 13 24.141 2.123 0.748 0.904 1.000 0.750 CB 1.337 13 residues pruned to eliminate duplicates Z: 37 23.894 1.966 0.623 0.534 0.917 0.528 CB 1.317 30 residues pruned to eliminate duplicates Z: 10 23.140 2.254 0.613 0.900 1.000 0.889 CB 1.516 10 residues pruned to eliminate duplicates Z: 6 4.054 1.578 -0.002 0.405 1.000 0.400 N 1.273 6 residues pruned to eliminate duplicates Z: 18 13.934 1.981 0.318 0.536 0.941 0.471 CB 1.327 18 residues pruned to eliminate duplicates Z: 18 20.375 1.651 0.779 0.860 0.882 0.529 N 1.402 17 residues pruned to eliminate duplicates Z: 18 19.592 1.865 0.337 0.901 1.000 0.824 CA 1.360 18 residues pruned to eliminate duplicates Z: 17 20.920 2.035 0.448 0.908 0.938 0.875 CA 1.345 17 residues pruned to eliminate duplicates Z: 13 20.321 2.019 0.869 0.832 0.917 0.583 CB 1.273 13 residues pruned to eliminate duplicates Z: 12 20.657 1.780 0.935 0.925 1.000 0.636 CA 1.269 11 residues pruned to eliminate duplicates Z: 18 24.433 1.923 0.915 0.924 1.000 0.706 CB 1.130 18 residues pruned to eliminate duplicates Z: 19 18.620 1.872 0.727 0.849 0.889 0.667 CA 1.132 19 residues pruned to eliminate duplicates Z: 6 7.534 1.699 0.570 0.839 1.000 0.800 CB 0.944 8 residues pruned to eliminate duplicates Z: 13 15.541 1.787 0.837 0.828 0.917 0.667 CA 1.122 13 residues pruned to eliminate duplicates Z: 6 4.029 1.643 -0.006 0.448 1.000 1.000 CA 1.163 6 residues pruned to eliminate duplicates Z: 16 16.050 1.864 0.472 0.591 1.000 0.867 CB 1.384 16 residues pruned to eliminate duplicates Z: 18 23.245 1.902 0.897 0.872 0.941 0.647 CB 1.210 18 residues pruned to eliminate duplicates Z: 21 15.467 1.584 0.369 0.820 0.950 0.900 CB 1.273 21 residues pruned to eliminate duplicates Z: 9 8.470 1.678 0.468 0.586 0.875 0.750 CB 1.279 9 residues pruned to eliminate duplicates Z: 11 3.324 1.249 0.469 0.253 0.900 0.400 CB 0.845 Z: 19 29.695 1.845 0.879 0.928 1.000 0.833 CA 1.414 18 residues pruned to eliminate duplicates Z: 22 10.713 1.754 0.479 0.320 0.810 0.571 CB 1.357 20 residues pruned to eliminate duplicates Z: 10 3.804 1.686 -0.051 0.377 0.778 0.444 CB 1.162 Z: 9 17.341 2.125 0.723 0.863 1.000 0.625 CA 1.229 9 residues pruned to eliminate duplicates Z: 17 19.519 1.912 0.554 0.814 0.938 0.750 CB 1.333 17 residues pruned to eliminate duplicates Z: 17 19.568 1.654 0.461 0.907 1.000 0.875 CA 1.438 16 residues pruned to eliminate duplicates Z: 6 8.020 1.911 0.071 0.596 1.000 0.200 CA 1.599 6 residues pruned to eliminate duplicates Z: 6 3.118 1.573 0.310 0.412 1.000 0.600 CB 0.742 6 residues pruned to eliminate duplicates Z: 7 4.520 1.673 0.224 0.351 0.833 0.500 CB 1.269 Z: 7 8.520 1.821 0.597 0.665 1.000 0.833 CA 1.026 5 residues pruned to eliminate duplicates Z: 7 7.986 1.689 0.292 0.830 0.833 0.667 CA 1.349 7 residues pruned to eliminate duplicates Z: 6 3.625 1.676 0.727 0.439 0.600 0.400 N 0.995 6 residues pruned to eliminate duplicates Z: 15 19.446 1.948 0.627 0.920 0.929 0.714 CB 1.243 15 residues pruned to eliminate duplicates Z: 11 13.274 1.852 0.450 0.813 1.000 0.800 CA 1.190 11 residues pruned to eliminate duplicates Z: 17 10.004 1.668 0.602 0.881 0.875 0.625 CB 0.775 11 residues pruned to eliminate duplicates Z: 23 19.082 1.988 0.382 0.682 0.864 0.636 CA 1.451 23 residues pruned to eliminate duplicates Z: 18 17.387 1.816 0.315 0.877 1.000 0.765 CA 1.282 18 residues pruned to eliminate duplicates Z: 16 14.848 1.814 0.577 0.786 0.867 0.733 CB 1.203 16 residues pruned to eliminate duplicates Z: 6 6.466 1.689 0.139 0.800 1.000 0.800 CB 1.157 Z: 13 9.230 1.414 0.917 0.807 0.833 0.750 CA 0.902 Z: 14 16.925 1.994 0.306 0.799 1.000 0.846 CB 1.387 14 residues pruned to eliminate duplicates Z: 6 2.423 1.515 0.068 0.569 0.800 0.600 CB 0.783 Z: 30 11.818 1.845 0.362 0.386 0.862 0.552 CB 1.144 41 residues pruned to eliminate duplicates Z: 7 7.192 1.569 0.561 0.752 0.833 0.667 CB 1.149 Z: 15 21.340 2.007 0.314 0.935 1.000 0.857 CA 1.507 15 residues pruned to eliminate duplicates Z: 57 27.941 1.896 0.591 0.581 0.893 0.464 CB 1.282 74 residues pruned to eliminate duplicates Z: 13 20.533 1.755 0.837 0.925 1.000 0.583 CA 1.290 13 residues pruned to eliminate duplicates Z: 7 4.028 1.789 0.414 0.355 0.667 0.333 CA 1.141 Z: 8 2.639 1.591 0.804 0.071 0.714 0.286 CB 0.851 Z: 21 18.607 1.997 0.470 0.548 0.950 0.500 CB 1.424 21 residues pruned to eliminate duplicates Z: 6 7.086 1.600 0.598 0.603 1.000 0.400 CB 1.123 Z: 11 15.034 1.925 0.796 0.855 0.800 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 8 7.902 2.030 0.262 0.347 0.857 0.571 CB 1.606 8 residues pruned to eliminate duplicates Z: 7 6.441 1.792 0.288 0.313 1.000 0.667 CA 1.401 7 residues pruned to eliminate duplicates Z: 6 5.315 1.460 0.386 0.505 1.000 0.600 O 1.168 Z: 16 17.699 2.009 0.790 0.604 0.867 0.667 CB 1.328 16 residues pruned to eliminate duplicates Z: 13 19.522 1.756 0.796 0.827 0.917 0.833 CA 1.469 9 residues pruned to eliminate duplicates Z: 11 5.951 1.855 0.260 0.340 0.800 0.600 CB 1.199 10 residues pruned to eliminate duplicates Z: 6 3.961 1.756 -0.073 0.631 0.800 0.600 O 1.203 3 residues pruned to eliminate duplicates Z: 12 15.941 1.790 0.946 0.890 0.909 0.818 CB 1.091 12 residues pruned to eliminate duplicates Z: 10 8.184 1.540 0.567 0.883 1.000 0.889 CA 0.817 10 residues pruned to eliminate duplicates Z: 6 9.782 1.750 0.796 0.827 1.000 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 25 12.697 1.740 0.469 0.445 0.875 0.500 CB 1.227 25 residues pruned to eliminate duplicates Z: 17 13.124 1.588 0.213 0.896 0.938 0.812 CA 1.302 17 residues pruned to eliminate duplicates Z: 13 20.239 1.934 1.016 0.926 1.000 0.667 CB 1.051 13 residues pruned to eliminate duplicates Z: 24 11.642 1.759 0.291 0.409 0.870 0.609 CA 1.352 24 residues pruned to eliminate duplicates Z: 16 23.752 1.853 0.722 0.928 1.000 0.600 CB 1.346 16 residues pruned to eliminate duplicates Z: 8 3.677 1.355 0.134 0.458 1.000 0.714 N 0.944 Z: 28 14.535 1.756 0.419 0.448 0.852 0.519 CB 1.390 37 residues pruned to eliminate duplicates Z: 7 7.598 1.583 0.278 0.822 1.000 0.667 CB 1.159 Z: 13 23.615 1.897 0.991 0.866 0.917 0.750 CA 1.441 13 residues pruned to eliminate duplicates Z: 12 11.178 1.628 0.671 0.870 1.000 0.727 CB 0.905 12 residues pruned to eliminate duplicates Z: 10 6.781 1.639 0.570 0.418 0.889 0.333 CB 1.077 10 residues pruned to eliminate duplicates Z: 9 5.407 1.484 0.232 0.699 1.000 0.375 CB 0.872 8 residues pruned to eliminate duplicates Z: 29 24.176 1.911 0.581 0.602 0.929 0.679 CA 1.479 29 residues pruned to eliminate duplicates Z: 12 10.779 1.959 0.070 0.616 0.909 0.545 CB 1.528 12 residues pruned to eliminate duplicates Z: 7 5.276 1.749 0.875 0.471 0.667 0.667 CB 1.015 Z: 7 2.318 1.727 0.176 0.405 0.667 0.333 CB 0.772 7 residues pruned to eliminate duplicates Z: 7 6.903 1.572 0.180 0.777 1.000 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 6 5.058 1.447 0.341 0.868 1.000 1.000 N 0.852 Z: 38 28.019 1.982 0.616 0.627 0.973 0.676 CB 1.311 38 residues pruned to eliminate duplicates Z: 17 43.752 2.237 1.230 0.934 1.000 0.312 CB 1.529 17 residues pruned to eliminate duplicates Z: 16 4.674 1.353 0.352 0.367 0.867 0.467 CB 0.878 Z: 16 23.992 1.893 0.988 0.934 1.000 0.867 CB 1.147 16 residues pruned to eliminate duplicates Z: 10 14.758 1.751 0.823 0.892 1.000 0.778 CB 1.107 11 residues pruned to eliminate duplicates Z: 23 20.433 1.984 0.422 0.680 0.909 0.773 CA 1.440 23 residues pruned to eliminate duplicates Z: 8 12.326 1.725 0.533 0.829 1.000 0.571 CA 1.326 8 residues pruned to eliminate duplicates Z: 18 7.984 1.411 0.666 0.406 0.882 0.412 CB 1.030 18 residues pruned to eliminate duplicates Z: 6 4.276 1.630 0.257 0.457 0.800 0.400 O 1.219 5 residues pruned to eliminate duplicates Z: 41 19.106 1.841 0.536 0.463 0.800 0.425 CB 1.387 41 residues pruned to eliminate duplicates Z: 10 4.411 1.511 0.333 0.315 0.778 0.556 CB 1.151 10 residues pruned to eliminate duplicates Z: 6 6.855 1.447 0.417 0.793 1.000 0.800 CB 1.157 Z: 10 4.495 1.522 0.386 0.348 0.889 0.556 CA 0.943 7 residues pruned to eliminate duplicates Z: 10 6.452 1.763 0.401 0.553 1.000 0.556 CB 0.827 10 residues pruned to eliminate duplicates Z: 32 22.066 1.864 0.744 0.624 0.935 0.484 CB 1.159 32 residues pruned to eliminate duplicates Z: 7 3.053 1.505 0.643 0.371 0.667 0.333 CA 0.867 Z: 6 2.295 1.173 0.689 0.617 0.800 0.800 CB 0.580 Z: 16 14.482 1.828 0.511 0.899 1.000 0.933 CA 0.967 16 residues pruned to eliminate duplicates Z: 7 2.997 1.817 0.485 0.700 0.667 0.333 CB 0.567 7 residues pruned to eliminate duplicates Z: 19 24.830 1.845 0.612 0.881 1.000 0.833 CA 1.425 19 residues pruned to eliminate duplicates Z: 6 2.549 1.593 0.295 0.555 0.600 0.400 CB 0.874 Z: 13 12.734 1.747 0.443 0.921 0.833 0.417 CA 1.232 13 residues pruned to eliminate duplicates Z: 8 8.501 1.466 0.481 0.831 1.000 0.571 CA 1.112 8 residues pruned to eliminate duplicates Z: 9 4.351 1.499 0.250 0.794 0.875 0.750 CB 0.725 Z: 13 18.457 1.766 0.768 0.939 1.000 0.667 CB 1.186 16 residues pruned to eliminate duplicates Z: 8 2.471 1.609 0.200 0.258 0.714 0.286 CB 0.893 8 residues pruned to eliminate duplicates Z: 12 21.938 2.030 0.860 0.884 0.909 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 27 17.915 1.855 0.508 0.520 0.923 0.731 CA 1.335 27 residues pruned to eliminate duplicates Z: 14 15.983 1.926 0.932 0.839 0.923 0.385 CB 0.964 14 residues pruned to eliminate duplicates Z: 6 2.628 1.306 0.033 0.492 1.000 0.800 CB 0.878 Z: 13 5.814 1.621 0.424 0.377 0.750 0.417 CB 1.105 13 residues pruned to eliminate duplicates Z: 6 3.037 1.753 0.365 0.285 0.600 0.600 O 1.205 Z: 13 5.447 1.664 0.381 0.534 0.667 0.583 CB 0.993 12 residues pruned to eliminate duplicates Z: 16 18.063 1.859 0.482 0.872 0.933 0.867 CB 1.322 16 residues pruned to eliminate duplicates Z: 16 28.958 2.069 0.787 0.857 1.000 1.000 CA 1.491 16 residues pruned to eliminate duplicates Z: 9 14.096 1.742 0.405 0.900 1.000 0.875 CB 1.455 9 residues pruned to eliminate duplicates Z: 12 17.253 2.097 0.511 0.880 1.000 0.727 CA 1.189 12 residues pruned to eliminate duplicates Z: 8 4.836 1.739 0.368 0.423 0.857 0.429 CB 0.971 8 residues pruned to eliminate duplicates Z: 14 24.860 2.087 0.622 0.908 1.000 0.769 CB 1.446 14 residues pruned to eliminate duplicates Z: 20 15.690 1.981 0.310 0.489 0.947 0.684 CA 1.481 28 residues pruned to eliminate duplicates Z: 12 4.583 1.779 -0.244 0.248 1.000 0.182 N 1.375 12 residues pruned to eliminate duplicates Z: 14 15.279 1.687 0.485 0.642 1.000 0.692 CA 1.481 14 residues pruned to eliminate duplicates Z: 8 4.977 1.558 0.754 0.518 0.857 0.571 CB 0.789 Z: 17 12.541 1.665 0.575 0.827 0.938 0.688 CB 0.961 17 residues pruned to eliminate duplicates Z: 16 21.727 1.901 0.770 0.906 1.000 0.933 CA 1.186 16 residues pruned to eliminate duplicates Z: 13 12.566 1.772 0.287 0.876 0.917 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 14 13.353 1.915 0.342 0.800 0.923 0.769 CB 1.200 14 residues pruned to eliminate duplicates Z: 14 14.028 1.949 0.447 0.402 0.923 0.615 CB 1.657 14 residues pruned to eliminate duplicates 9 1.391 1.600 0.444 0.063 0.500 0.375 CB 0.756 ? Z: 14 9.197 1.726 0.272 0.902 1.000 0.769 CB 0.829 14 residues pruned to eliminate duplicates Z: 6 7.012 1.710 0.498 0.686 0.800 0.800 CA 1.290 7 residues pruned to eliminate duplicates 7 1.461 1.678 -0.254 0.092 0.667 0.333 CB 1.205 ? Z: 47 23.450 1.852 0.591 0.583 0.870 0.630 CB 1.246 55 residues pruned to eliminate duplicates 6 1.687 1.274 0.085 0.533 0.800 0.600 CB 0.660 ? Z: 7 4.414 1.505 0.190 0.536 1.000 0.500 CB 0.972 Z: 11 10.476 1.868 0.194 0.818 0.900 0.800 CA 1.252 11 residues pruned to eliminate duplicates Z: 9 4.275 1.664 0.535 0.242 0.750 0.500 N 1.063 Z: 12 10.593 1.726 0.509 0.535 0.818 0.455 CB 1.447 12 residues pruned to eliminate duplicates Z: 10 13.138 1.919 0.223 0.910 1.000 0.778 CA 1.323 10 residues pruned to eliminate duplicates Z: 14 17.345 1.887 0.686 0.874 0.846 0.538 CB 1.300 14 residues pruned to eliminate duplicates Z: 17 6.374 1.835 0.106 0.399 0.812 0.375 CB 1.076 17 residues pruned to eliminate duplicates Z: 14 32.568 2.198 0.801 0.939 1.000 0.615 CB 1.586 14 residues pruned to eliminate duplicates Z: 6 2.816 1.634 0.345 0.362 0.600 0.600 CB 1.107 Z: 12 9.183 1.660 0.245 0.736 0.818 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 7 4.515 1.627 0.450 0.399 0.833 0.500 CB 1.042 8 residues pruned to eliminate duplicates Z: 6 3.111 1.490 0.346 0.459 1.000 0.400 CB 0.723 6 1.865 1.761 0.098 0.296 0.600 0.400 N 0.903 ? Z: 7 6.093 2.002 0.367 0.606 0.667 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 8 3.896 1.714 0.601 0.324 0.714 0.714 CB 0.912 Z: 24 7.676 1.735 0.271 0.388 0.696 0.435 CB 1.176 24 residues pruned to eliminate duplicates Z: 7 4.256 1.765 0.261 0.650 0.667 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 10 5.641 1.650 0.718 0.322 0.778 0.333 CB 1.037 Z: 6 3.696 1.760 0.606 0.656 0.600 0.600 CA 0.843 6 residues pruned to eliminate duplicates Z: 7 4.123 1.175 0.846 0.379 1.000 0.500 CA 0.883 Z: 6 3.825 1.451 0.975 0.417 0.800 0.400 CB 0.814 Z: 27 26.925 1.997 0.737 0.734 0.923 0.731 CB 1.336 35 residues pruned to eliminate duplicates 6 1.823 1.237 0.605 0.733 0.600 0.400 CB 0.555 ? Z: 6 4.697 1.352 0.509 0.843 1.000 1.000 CB 0.767 6 residues pruned to eliminate duplicates Z: 31 24.907 1.998 0.567 0.579 0.933 0.667 CB 1.442 31 residues pruned to eliminate duplicates Z: 8 8.542 1.758 0.201 0.803 1.000 0.429 CB 1.173 8 residues pruned to eliminate duplicates Z: 13 22.537 1.833 0.927 0.899 1.000 0.667 CB 1.316 12 residues pruned to eliminate duplicates Z: 7 8.524 1.540 0.347 0.870 1.000 1.000 CA 1.224 7 residues pruned to eliminate duplicates Z: 6 3.911 1.343 0.208 0.612 1.000 0.600 CB 0.969 Z: 26 13.856 1.891 0.339 0.517 0.840 0.600 CA 1.281 26 residues pruned to eliminate duplicates Z: 17 20.435 1.928 0.573 0.733 1.000 0.625 CB 1.365 17 residues pruned to eliminate duplicates Z: 13 12.315 1.541 0.628 0.788 0.917 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 13 20.980 1.899 0.936 0.677 1.000 0.750 CB 1.399 13 residues pruned to eliminate duplicates 7 1.722 1.305 0.089 0.444 0.667 0.500 N 0.787 ? Z: 15 19.277 1.888 0.421 0.906 1.000 0.786 CB 1.366 15 residues pruned to eliminate duplicates Z: 21 21.619 1.952 0.902 0.572 0.900 0.600 CA 1.350 21 residues pruned to eliminate duplicates Z: 20 8.630 1.671 0.173 0.416 0.842 0.474 CB 1.310 20 residues pruned to eliminate duplicates Z: 7 3.169 1.484 0.394 0.249 0.833 0.333 CB 1.001 Z: 14 8.896 1.747 0.603 0.340 0.769 0.308 CB 1.364 14 residues pruned to eliminate duplicates Z: 19 19.370 1.803 0.673 0.847 1.000 0.778 CA 1.124 19 residues pruned to eliminate duplicates Z: 13 11.597 1.904 0.448 0.668 0.833 0.583 CB 1.247 13 residues pruned to eliminate duplicates Z: 8 2.281 1.455 0.278 0.214 0.714 0.429 CB 0.909 Z: 9 10.002 1.592 1.035 0.863 1.000 0.750 CB 0.801 9 residues pruned to eliminate duplicates Z: 29 18.953 1.963 0.621 0.532 0.893 0.643 CB 1.221 29 residues pruned to eliminate duplicates Z: 17 10.518 1.759 0.418 0.373 0.875 0.375 CB 1.380 17 residues pruned to eliminate duplicates Z: 28 14.615 1.840 0.536 0.384 0.963 0.444 CA 1.169 28 residues pruned to eliminate duplicates Z: 7 5.629 1.673 0.028 0.467 1.000 0.833 N 1.382 Z: 10 5.122 1.372 0.510 0.432 0.778 0.556 CB 1.137 Z: 6 2.330 1.433 0.170 0.489 1.000 1.000 CB 0.629 Z: 12 4.827 1.731 0.371 0.291 0.909 0.636 CB 0.853 12 residues pruned to eliminate duplicates Z: 7 3.721 1.462 0.516 0.334 0.833 0.667 CB 0.986 Z: 11 5.401 1.501 0.195 0.569 0.800 0.500 CA 1.114 Z: 10 6.860 1.462 0.739 0.415 0.889 0.556 CA 1.106 Z: 15 29.699 2.128 0.649 0.924 1.000 0.857 CB 1.588 15 residues pruned to eliminate duplicates Z: 20 17.255 2.022 0.433 0.487 1.000 0.789 CB 1.384 20 residues pruned to eliminate duplicates Z: 10 10.974 1.930 0.561 0.574 1.000 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 7 2.072 1.468 0.521 0.286 0.500 0.333 CB 0.965 4 residues pruned to eliminate duplicates 6 1.496 1.343 0.375 0.100 0.600 0.400 O 1.007 ? Z: 10 6.812 1.713 0.204 0.477 0.889 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 7 6.997 1.847 0.387 0.407 0.833 0.667 CA 1.475 7 residues pruned to eliminate duplicates Z: 7 4.157 1.375 0.363 0.457 0.833 0.667 CB 1.135 Z: 23 32.441 2.099 0.730 0.919 1.000 0.727 CB 1.343 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 26 17.229 1.860 0.581 0.502 0.840 0.520 CA 1.392 25 residues pruned to eliminate duplicates Z: 16 26.611 2.088 0.613 0.847 1.000 0.800 CA 1.514 16 residues pruned to eliminate duplicates Z: 16 18.724 2.085 0.517 0.603 1.000 0.733 CB 1.386 16 residues pruned to eliminate duplicates Z: 16 19.247 2.095 0.471 0.676 1.000 0.800 CB 1.371 16 residues pruned to eliminate duplicates Z: 15 19.290 2.148 0.484 0.657 0.929 0.714 CB 1.505 15 residues pruned to eliminate duplicates Z: 17 14.182 2.036 0.483 0.575 0.812 0.688 CB 1.344 17 residues pruned to eliminate duplicates Z: 17 19.414 2.071 0.553 0.621 1.000 0.688 CB 1.346 17 residues pruned to eliminate duplicates Z: 15 16.846 2.121 0.309 0.657 1.000 0.786 CB 1.402 15 residues pruned to eliminate duplicates Z: 14 24.083 2.191 0.540 0.719 1.000 0.923 CB 1.624 25 residues pruned to eliminate duplicates Z: 16 27.108 2.054 0.611 0.912 1.000 0.867 CA 1.498 16 residues pruned to eliminate duplicates Z: 16 16.844 2.100 0.456 0.608 0.867 0.667 CB 1.482 16 residues pruned to eliminate duplicates Z: 17 22.374 2.048 0.635 0.738 0.938 0.812 CB 1.439 17 residues pruned to eliminate duplicates Z: 17 25.605 2.077 0.666 0.788 1.000 0.812 CB 1.436 17 residues pruned to eliminate duplicates Z: 18 19.699 2.034 0.366 0.770 1.000 0.882 CB 1.353 18 residues pruned to eliminate duplicates Z: 19 22.143 2.004 0.498 0.766 1.000 0.889 CB 1.373 17 residues pruned to eliminate duplicates Z: 7 5.748 1.620 0.443 0.430 1.000 0.667 CB 1.079 Z: 6 6.817 1.881 0.571 0.460 1.000 1.000 CA 1.074 5 residues pruned to eliminate duplicates Z: 6 6.695 1.601 0.539 0.867 1.000 0.800 CB 0.889 5 residues pruned to eliminate duplicates Z: 6 3.884 1.570 0.121 0.731 0.800 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 6 6.003 1.621 0.497 0.545 0.800 0.600 CA 1.324 6 residues pruned to eliminate duplicates Z: 12 16.144 1.745 0.764 0.827 0.909 0.545 CA 1.311 12 residues pruned to eliminate duplicates Z: 12 19.340 1.746 1.148 0.907 0.909 0.818 CA 1.215 12 residues pruned to eliminate duplicates Z: 12 21.999 1.755 1.161 0.907 1.000 0.818 CA 1.243 12 residues pruned to eliminate duplicates Z: 11 25.394 1.878 1.124 0.887 1.000 0.800 CA 1.452 11 residues pruned to eliminate duplicates Z: 11 24.407 1.891 1.109 0.802 1.000 0.500 CB 1.486 11 residues pruned to eliminate duplicates Z: 12 18.425 1.851 1.014 0.678 0.909 0.273 CB 1.391 12 residues pruned to eliminate duplicates Z: 13 17.543 1.823 0.917 0.695 0.833 0.167 CB 1.455 13 residues pruned to eliminate duplicates Z: 11 24.589 1.866 1.085 0.822 1.000 0.200 CB 1.512 12 residues pruned to eliminate duplicates Z: 11 24.177 1.821 1.328 0.897 1.000 0.600 CA 1.291 11 residues pruned to eliminate duplicates Z: 10 20.653 1.810 1.267 0.870 0.889 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 6 3.873 1.786 0.105 0.634 0.800 0.200 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 6.038 1.734 0.467 0.829 1.000 0.400 CB 0.799 6 residues pruned to eliminate duplicates Z: 6 6.142 1.721 0.380 0.828 1.000 0.600 CB 0.870 6 residues pruned to eliminate duplicates Z: 17 14.255 1.631 0.758 0.885 1.000 0.688 CB 0.897 17 residues pruned to eliminate duplicates Z: 15 15.498 1.757 0.935 0.874 0.929 0.643 CB 0.955 15 residues pruned to eliminate duplicates Z: 17 12.141 1.715 0.792 0.894 0.875 0.562 CB 0.810 17 residues pruned to eliminate duplicates Z: 17 17.135 1.771 0.901 0.925 0.938 0.625 CB 0.953 17 residues pruned to eliminate duplicates Z: 9 17.488 1.946 0.952 0.914 1.000 0.875 CB 1.151 9 residues pruned to eliminate duplicates Z: 16 14.340 1.796 0.966 0.723 0.867 0.533 CB 0.990 16 residues pruned to eliminate duplicates Z: 9 8.681 1.899 0.930 0.669 0.750 0.625 CB 0.955 9 residues pruned to eliminate duplicates Z: 19 9.483 1.813 0.508 0.639 0.778 0.556 CB 0.922 19 residues pruned to eliminate duplicates Z: 12 7.528 1.857 0.313 0.725 0.909 0.455 CB 0.836 12 residues pruned to eliminate duplicates Z: 17 10.873 1.821 0.506 0.681 0.812 0.562 CB 1.033 17 residues pruned to eliminate duplicates Z: 13 5.863 1.667 0.290 0.420 0.750 0.250 CB 1.141 4 residues pruned to eliminate duplicates Z: 11 14.865 1.878 1.012 0.830 0.900 0.800 CB 1.040 11 residues pruned to eliminate duplicates Z: 24 20.003 1.869 0.851 0.563 0.913 0.609 CB 1.242 41 residues pruned to eliminate duplicates Z: 8 5.669 1.792 0.313 0.584 0.857 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 24 15.876 1.764 0.668 0.533 0.826 0.522 CB 1.318 24 residues pruned to eliminate duplicates 7 1.801 1.497 0.444 0.349 0.667 0.333 CB 0.601 ? Z: 24 13.489 1.776 0.611 0.616 0.826 0.435 CB 1.067 24 residues pruned to eliminate duplicates Z: 19 10.063 1.676 0.670 0.627 0.778 0.611 CB 0.967 19 residues pruned to eliminate duplicates Z: 19 12.489 1.764 0.591 0.687 0.889 0.667 CB 0.994 19 residues pruned to eliminate duplicates Z: 13 26.496 1.980 0.916 0.875 1.000 0.833 CA 1.467 13 residues pruned to eliminate duplicates Z: 14 22.137 1.858 0.833 0.908 1.000 0.846 CA 1.280 14 residues pruned to eliminate duplicates Z: 15 16.086 1.824 0.924 0.716 0.857 0.643 CA 1.175 15 residues pruned to eliminate duplicates Z: 12 17.908 1.993 0.565 0.753 0.909 0.818 CB 1.520 12 residues pruned to eliminate duplicates Z: 16 16.449 1.824 0.760 0.707 0.867 0.600 CB 1.265 16 residues pruned to eliminate duplicates Z: 12 20.957 1.948 0.778 0.824 0.909 0.818 CB 1.516 12 residues pruned to eliminate duplicates Z: 12 24.744 2.007 0.998 0.873 1.000 0.455 CB 1.355 12 residues pruned to eliminate duplicates Z: 11 19.594 1.967 1.008 0.815 0.800 0.400 CB 1.491 11 residues pruned to eliminate duplicates Z: 11 16.740 1.801 0.958 0.748 0.900 0.300 CB 1.336 11 residues pruned to eliminate duplicates Z: 10 16.208 2.033 0.911 0.892 0.889 0.222 CB 1.124 10 residues pruned to eliminate duplicates Z: 12 15.061 1.871 1.017 0.814 0.818 0.364 CB 1.119 12 residues pruned to eliminate duplicates Z: 11 16.024 1.868 0.945 0.793 0.900 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 6 4.413 1.760 0.186 0.377 0.800 0.600 CB 1.347 6 residues pruned to eliminate duplicates Z: 14 4.870 1.656 0.180 0.425 0.846 0.385 CB 0.884 14 residues pruned to eliminate duplicates Z: 11 3.928 1.821 0.259 0.275 0.600 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 8 3.822 1.639 0.657 0.211 0.714 0.429 CB 1.048 8 residues pruned to eliminate duplicates Z: 27 11.181 1.707 0.416 0.411 0.731 0.423 CB 1.362 27 residues pruned to eliminate duplicates Z: 14 7.715 1.765 0.745 0.324 0.692 0.385 CB 1.217 14 residues pruned to eliminate duplicates Z: 14 6.144 1.849 0.435 0.213 0.769 0.538 CA 1.170 14 residues pruned to eliminate duplicates Z: 11 7.319 1.897 0.477 0.235 0.800 0.500 CB 1.404 11 residues pruned to eliminate duplicates Z: 16 16.792 1.870 0.556 0.615 0.867 0.533 CB 1.542 16 residues pruned to eliminate duplicates Z: 17 16.257 1.813 0.600 0.623 0.938 0.500 CB 1.331 17 residues pruned to eliminate duplicates Z: 16 17.546 1.765 0.619 0.646 1.000 0.667 CB 1.383 16 residues pruned to eliminate duplicates Z: 25 15.955 1.741 0.500 0.463 0.958 0.542 CB 1.351 21 residues pruned to eliminate duplicates Z: 24 20.605 1.811 0.586 0.539 1.000 0.565 CB 1.439 38 residues pruned to eliminate duplicates Z: 13 18.907 1.759 0.709 0.763 1.000 0.583 CA 1.438 13 residues pruned to eliminate duplicates Z: 17 15.707 1.781 0.654 0.632 0.875 0.500 CB 1.346 18 residues pruned to eliminate duplicates Z: 12 15.702 1.577 0.929 0.701 1.000 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 9 18.055 1.753 0.861 0.760 1.000 0.750 CA 1.553 10 residues pruned to eliminate duplicates Z: 13 20.046 1.688 0.954 0.714 1.000 0.667 CB 1.446 13 residues pruned to eliminate duplicates Z: 19 15.858 1.730 0.625 0.564 0.944 0.500 CB 1.323 19 residues pruned to eliminate duplicates Z: 21 13.385 1.794 0.566 0.435 0.850 0.550 CB 1.340 21 residues pruned to eliminate duplicates Z: 23 14.640 1.810 0.535 0.480 0.864 0.500 CB 1.327 23 residues pruned to eliminate duplicates Z: 12 9.973 1.829 0.254 0.640 0.818 0.818 CB 1.406 14 residues pruned to eliminate duplicates Z: 14 18.040 1.898 0.502 0.851 1.000 0.538 CB 1.299 14 residues pruned to eliminate duplicates Z: 13 14.246 1.883 0.438 0.838 0.917 0.667 CB 1.238 13 residues pruned to eliminate duplicates Z: 18 11.613 1.793 0.319 0.741 0.941 0.529 CB 1.020 18 residues pruned to eliminate duplicates Z: 13 15.966 1.998 0.292 0.897 1.000 0.833 CB 1.278 13 residues pruned to eliminate duplicates Z: 15 16.803 1.877 0.571 0.808 0.929 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 12 16.292 1.943 0.307 0.884 1.000 0.909 CB 1.398 12 residues pruned to eliminate duplicates Z: 18 11.505 1.795 0.223 0.639 0.941 0.588 CB 1.186 18 residues pruned to eliminate duplicates Z: 15 17.680 1.884 0.324 0.896 1.000 0.857 CB 1.357 15 residues pruned to eliminate duplicates Z: 15 16.210 1.891 0.384 0.816 1.000 0.786 CB 1.258 15 residues pruned to eliminate duplicates Z: 16 15.159 1.829 0.519 0.766 0.933 0.600 CB 1.192 16 residues pruned to eliminate duplicates Z: 19 10.657 1.782 0.206 0.647 0.944 0.611 CB 1.079 19 residues pruned to eliminate duplicates Z: 29 24.083 1.947 0.466 0.589 0.964 0.714 CB 1.519 29 residues pruned to eliminate duplicates Z: 27 21.877 2.016 0.436 0.594 0.923 0.731 CA 1.468 27 residues pruned to eliminate duplicates Z: 26 28.140 2.061 0.431 0.702 1.000 0.800 CA 1.587 26 residues pruned to eliminate duplicates Z: 28 22.629 1.984 0.381 0.620 0.926 0.741 CB 1.533 28 residues pruned to eliminate duplicates Z: 30 23.856 1.985 0.495 0.605 0.897 0.793 CA 1.507 23 residues pruned to eliminate duplicates Z: 18 19.448 1.994 0.442 0.768 0.882 0.765 CA 1.466 18 residues pruned to eliminate duplicates Z: 24 25.646 2.101 0.499 0.642 0.957 0.696 CA 1.554 24 residues pruned to eliminate duplicates Z: 25 25.139 2.073 0.661 0.648 0.875 0.708 CB 1.484 25 residues pruned to eliminate duplicates Z: 26 22.403 2.025 0.477 0.614 0.960 0.680 CB 1.400 26 residues pruned to eliminate duplicates Z: 27 24.597 2.008 0.748 0.597 0.923 0.731 CB 1.357 25 residues pruned to eliminate duplicates Z: 15 29.420 2.064 0.790 0.914 1.000 0.786 CB 1.506 17 residues pruned to eliminate duplicates Z: 15 27.210 2.040 0.683 0.911 1.000 0.857 CB 1.501 15 residues pruned to eliminate duplicates Z: 26 25.495 2.056 0.515 0.629 0.960 0.720 CB 1.511 26 residues pruned to eliminate duplicates Z: 24 27.353 2.029 0.724 0.649 0.957 0.783 CB 1.483 24 residues pruned to eliminate duplicates Z: 26 28.456 2.036 0.638 0.634 1.000 0.680 CB 1.505 26 residues pruned to eliminate duplicates Z: 24 27.440 2.077 0.723 0.667 0.957 0.783 CB 1.431 24 residues pruned to eliminate duplicates Z: 27 27.820 2.030 0.732 0.592 0.962 0.692 CB 1.478 27 residues pruned to eliminate duplicates Z: 23 29.009 2.094 0.655 0.703 1.000 0.864 CA 1.483 23 residues pruned to eliminate duplicates Z: 27 26.363 2.040 0.486 0.628 0.962 0.731 CA 1.572 27 residues pruned to eliminate duplicates Z: 23 30.519 2.138 0.625 0.717 0.955 0.818 CA 1.613 23 residues pruned to eliminate duplicates Z: 21 16.058 1.863 0.767 0.412 0.850 0.450 CB 1.408 18 residues pruned to eliminate duplicates Z: 6 6.207 1.528 0.533 0.438 1.000 0.600 CA 1.264 7 residues pruned to eliminate duplicates Z: 12 5.039 1.426 0.487 0.358 0.909 0.455 CB 0.918 12 residues pruned to eliminate duplicates Z: 17 11.269 1.971 0.702 0.417 0.812 0.500 CB 1.127 17 residues pruned to eliminate duplicates Z: 22 11.962 1.805 0.593 0.386 0.857 0.524 CB 1.195 22 residues pruned to eliminate duplicates Z: 16 11.895 1.908 0.730 0.415 0.867 0.333 CB 1.173 15 residues pruned to eliminate duplicates Z: 13 16.716 1.841 0.693 0.691 1.000 0.583 CB 1.300 13 residues pruned to eliminate duplicates Z: 19 10.805 1.865 0.593 0.391 0.778 0.389 CB 1.237 19 residues pruned to eliminate duplicates Z: 10 14.372 2.114 0.756 0.493 0.889 0.556 CB 1.461 10 residues pruned to eliminate duplicates Z: 13 14.065 2.081 0.659 0.412 0.917 0.417 CB 1.406 13 residues pruned to eliminate duplicates Z: 19 10.743 1.880 0.681 0.391 0.833 0.556 CB 1.079 19 residues pruned to eliminate duplicates Z: 31 19.611 1.901 0.544 0.501 0.867 0.567 CB 1.406 35 residues pruned to eliminate duplicates Z: 8 19.526 1.947 0.870 0.739 1.000 0.571 CB 1.636 8 residues pruned to eliminate duplicates Z: 33 24.954 1.949 0.814 0.546 0.875 0.531 CB 1.363 33 residues pruned to eliminate duplicates Z: 31 26.314 1.998 0.510 0.668 0.967 0.633 CB 1.410 31 residues pruned to eliminate duplicates Z: 14 12.567 2.030 0.592 0.450 0.923 0.385 CB 1.230 14 residues pruned to eliminate duplicates Z: 17 10.580 1.967 0.583 0.393 0.750 0.312 CB 1.268 17 residues pruned to eliminate duplicates Z: 57 25.253 1.925 0.524 0.505 0.893 0.536 CB 1.282 62 residues pruned to eliminate duplicates Z: 19 21.528 1.968 0.570 0.864 0.944 0.722 CA 1.274 19 residues pruned to eliminate duplicates Z: 19 24.900 2.025 0.681 0.807 0.889 0.667 CA 1.484 19 residues pruned to eliminate duplicates Z: 34 25.178 1.980 0.677 0.647 0.848 0.576 CB 1.356 34 residues pruned to eliminate duplicates Z: 19 31.689 2.020 0.891 0.855 1.000 1.000 CA 1.442 19 residues pruned to eliminate duplicates Z: 22 18.450 1.897 0.685 0.685 0.905 0.619 CB 1.175 22 residues pruned to eliminate duplicates Z: 35 26.636 1.983 0.723 0.633 0.941 0.647 CB 1.253 35 residues pruned to eliminate duplicates Z: 19 26.735 2.026 0.791 0.834 0.889 0.722 CB 1.464 35 residues pruned to eliminate duplicates Z: 19 26.063 2.021 0.729 0.883 0.944 0.667 CB 1.346 19 residues pruned to eliminate duplicates Z: 18 25.853 2.044 0.849 0.785 0.882 0.765 CB 1.463 18 residues pruned to eliminate duplicates Z: 19 25.590 1.963 0.905 0.751 0.944 0.722 CB 1.366 19 residues pruned to eliminate duplicates Z: 18 29.421 2.042 0.947 0.801 0.941 0.765 CB 1.465 18 residues pruned to eliminate duplicates Z: 32 28.556 1.960 0.886 0.681 0.935 0.677 CB 1.256 20 residues pruned to eliminate duplicates Z: 20 22.669 1.899 0.862 0.870 0.895 0.842 CB 1.200 20 residues pruned to eliminate duplicates Z: 16 30.897 2.069 0.964 0.772 1.000 0.533 CB 1.544 16 residues pruned to eliminate duplicates Z: 18 24.280 2.062 0.662 0.812 0.882 0.765 CB 1.484 18 residues pruned to eliminate duplicates Z: 18 32.291 2.037 0.944 0.841 1.000 0.588 CB 1.475 18 residues pruned to eliminate duplicates Z: 18 28.978 1.997 0.838 0.828 1.000 0.765 CB 1.442 18 residues pruned to eliminate duplicates Z: 10 3.632 1.637 0.242 0.196 0.778 0.333 CB 1.100 10 residues pruned to eliminate duplicates Z: 7 2.760 1.687 0.140 0.309 0.667 0.333 CB 1.085 7 residues pruned to eliminate duplicates Z: 11 4.600 1.887 0.044 0.590 0.700 0.400 CB 0.968 11 residues pruned to eliminate duplicates Z: 6 3.814 2.198 -0.077 0.353 0.600 0.400 CB 1.643 6 residues pruned to eliminate duplicates Z: 13 4.466 1.821 0.165 0.241 0.667 0.333 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 7.154 1.855 0.245 0.374 0.900 0.400 CB 1.245 11 residues pruned to eliminate duplicates Z: 29 24.626 1.969 0.728 0.645 0.893 0.500 CB 1.338 29 residues pruned to eliminate duplicates Z: 10 6.745 1.872 0.367 0.399 0.778 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 26 8.110 1.760 0.113 0.358 0.840 0.640 CB 1.149 26 residues pruned to eliminate duplicates Z: 37 15.199 1.781 0.343 0.575 0.806 0.500 CB 1.223 37 residues pruned to eliminate duplicates Z: 22 14.208 1.840 0.409 0.531 0.952 0.619 CB 1.218 22 residues pruned to eliminate duplicates Z: 30 11.831 1.747 0.218 0.524 0.828 0.621 CB 1.219 30 residues pruned to eliminate duplicates Z: 21 13.429 1.859 0.268 0.582 0.900 0.700 CB 1.308 21 residues pruned to eliminate duplicates Z: 28 13.177 1.838 0.225 0.502 0.889 0.630 CB 1.264 28 residues pruned to eliminate duplicates Z: 21 7.743 1.879 -0.103 0.427 0.900 0.600 CB 1.232 21 residues pruned to eliminate duplicates Z: 19 7.763 1.744 0.116 0.438 0.889 0.500 CB 1.127 19 residues pruned to eliminate duplicates Z: 28 13.976 1.887 0.170 0.500 0.926 0.630 CB 1.317 28 residues pruned to eliminate duplicates Z: 30 13.939 1.861 0.355 0.404 0.897 0.517 CB 1.266 30 residues pruned to eliminate duplicates Z: 27 14.425 1.943 0.341 0.459 0.885 0.538 CB 1.280 27 residues pruned to eliminate duplicates Z: 22 14.730 1.898 0.309 0.515 0.952 0.667 CB 1.338 22 residues pruned to eliminate duplicates Z: 30 14.052 1.873 0.316 0.425 0.828 0.517 CB 1.382 30 residues pruned to eliminate duplicates Z: 31 15.469 1.901 0.356 0.406 0.933 0.433 CB 1.296 31 residues pruned to eliminate duplicates Z: 28 16.697 1.912 0.437 0.444 0.926 0.556 CB 1.338 28 residues pruned to eliminate duplicates Z: 31 17.058 1.913 0.352 0.466 0.900 0.533 CB 1.385 31 residues pruned to eliminate duplicates Z: 24 17.907 1.858 0.530 0.487 1.000 0.609 CB 1.331 24 residues pruned to eliminate duplicates Z: 86 40.293 1.963 0.750 0.548 0.882 0.600 CB 1.376 87 residues pruned to eliminate duplicates Z: 22 20.712 1.857 0.639 0.804 0.952 0.810 CA 1.196 22 residues pruned to eliminate duplicates Z: 17 6.446 1.591 0.359 0.356 0.875 0.500 CB 0.995 17 residues pruned to eliminate duplicates Z: 43 15.729 1.858 0.456 0.487 0.881 0.595 CB 1.032 43 residues pruned to eliminate duplicates Z: 32 23.641 1.986 0.585 0.670 0.968 0.742 CB 1.191 32 residues pruned to eliminate duplicates Z: 27 16.034 1.708 0.657 0.571 0.962 0.500 CB 1.079 27 residues pruned to eliminate duplicates Z: 19 17.697 1.777 0.780 0.635 0.944 0.389 CA 1.230 19 residues pruned to eliminate duplicates Z: 46 22.361 1.898 0.552 0.523 0.844 0.489 CB 1.310 46 residues pruned to eliminate duplicates Z: 46 20.523 1.806 0.441 0.500 0.911 0.644 CB 1.290 46 residues pruned to eliminate duplicates Z: 28 18.394 1.841 0.583 0.493 0.889 0.407 CB 1.376 28 residues pruned to eliminate duplicates Z: 46 19.152 1.790 0.535 0.459 0.867 0.511 CB 1.250 46 residues pruned to eliminate duplicates Z: 8 7.665 1.863 0.865 0.369 0.857 0.286 CA 1.119 8 residues pruned to eliminate duplicates Z: 44 24.688 1.887 0.576 0.558 0.907 0.558 CB 1.320 44 residues pruned to eliminate duplicates Z: 48 19.456 1.785 0.663 0.408 0.851 0.468 CB 1.237 48 residues pruned to eliminate duplicates Z: 45 24.740 1.820 0.638 0.626 0.886 0.455 CB 1.253 45 residues pruned to eliminate duplicates Z: 42 24.906 1.909 0.572 0.570 0.927 0.610 CB 1.306 42 residues pruned to eliminate duplicates Z: 39 25.456 1.925 0.602 0.633 0.921 0.658 CB 1.283 39 residues pruned to eliminate duplicates Z: 37 25.416 1.918 0.692 0.638 0.944 0.667 CB 1.214 37 residues pruned to eliminate duplicates Z: 40 27.760 1.963 0.718 0.671 0.897 0.462 CB 1.255 40 residues pruned to eliminate duplicates Z: 50 32.089 1.917 0.717 0.689 0.959 0.490 CB 1.221 50 residues pruned to eliminate duplicates Z: 55 25.714 1.893 0.673 0.576 0.852 0.463 CB 1.205 55 residues pruned to eliminate duplicates Z: 48 25.583 1.904 0.490 0.613 0.936 0.574 CB 1.263 48 residues pruned to eliminate duplicates Z: 52 30.838 1.939 0.701 0.601 0.863 0.333 CB 1.378 52 residues pruned to eliminate duplicates Z: 36 22.859 1.923 0.777 0.580 0.886 0.543 CB 1.183 36 residues pruned to eliminate duplicates Z: 42 28.619 1.951 0.787 0.710 0.878 0.488 CB 1.206 42 residues pruned to eliminate duplicates Z: 27 14.975 1.962 0.580 0.483 0.885 0.577 CB 1.089 27 residues pruned to eliminate duplicates Z: 31 23.659 1.934 0.738 0.669 0.900 0.567 CB 1.221 31 residues pruned to eliminate duplicates Z: 40 27.996 1.962 0.631 0.666 0.923 0.462 CB 1.302 40 residues pruned to eliminate duplicates Z: 45 28.950 1.893 0.579 0.637 0.977 0.500 CB 1.313 45 residues pruned to eliminate duplicates Z: 52 29.513 1.897 0.702 0.640 0.902 0.431 CB 1.245 52 residues pruned to eliminate duplicates Z: 49 30.613 1.911 0.671 0.681 0.917 0.646 CB 1.279 49 residues pruned to eliminate duplicates Z: 48 29.472 1.925 0.694 0.646 0.915 0.553 CB 1.258 48 residues pruned to eliminate duplicates Z: 44 29.670 1.937 0.762 0.712 0.930 0.558 CB 1.175 44 residues pruned to eliminate duplicates Z: 35 22.850 1.938 0.744 0.571 0.882 0.412 CB 1.227 35 residues pruned to eliminate duplicates Z: 25 16.463 1.942 0.492 0.483 0.917 0.500 CB 1.287 25 residues pruned to eliminate duplicates Z: 49 26.560 1.905 0.600 0.668 0.875 0.521 CB 1.230 49 residues pruned to eliminate duplicates Z: 92 39.879 1.905 0.682 0.616 0.923 0.484 CB 1.266 92 residues pruned to eliminate duplicates Z: 68 31.960 1.940 0.598 0.625 0.910 0.522 CB 1.229 68 residues pruned to eliminate duplicates Z: 29 10.006 1.776 0.275 0.509 0.786 0.321 CB 1.053 14 residues pruned to eliminate duplicates Z: 10 11.575 1.866 0.825 0.851 0.667 0.111 CB 1.257 10 residues pruned to eliminate duplicates Z: 81 33.929 1.920 0.601 0.569 0.913 0.550 CB 1.266 92 residues pruned to eliminate duplicates Z: 7 9.764 1.742 0.832 0.677 1.000 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 51 28.576 1.942 0.620 0.668 0.880 0.360 CB 1.250 51 residues pruned to eliminate duplicates Z: 79 31.176 1.912 0.722 0.582 0.872 0.474 CB 1.137 79 residues pruned to eliminate duplicates Z: 77 30.533 1.886 0.607 0.536 0.868 0.526 CB 1.284 72 residues pruned to eliminate duplicates Z: 6 4.258 1.340 0.742 0.442 1.000 1.000 N 0.867 6 residues pruned to eliminate duplicates 6 1.898 1.511 0.149 0.242 0.600 0.400 CB 1.098 ? Z: 6 3.400 1.757 0.147 0.266 0.800 0.200 CB 1.231 Z: 6 2.798 1.571 1.116 0.154 0.600 0.000 CB 0.959 4 residues pruned to eliminate duplicates Z: 19 20.521 1.648 0.566 0.847 1.000 0.889 CA 1.392 18 residues pruned to eliminate duplicates Z: 19 16.986 1.651 0.285 0.884 0.944 0.722 CA 1.443 19 residues pruned to eliminate duplicates Z: 17 18.197 1.689 0.341 0.867 1.000 0.750 O 1.469 17 residues pruned to eliminate duplicates Z: 13 14.491 1.774 0.327 0.909 0.917 0.917 CA 1.376 13 residues pruned to eliminate duplicates Z: 15 13.836 1.752 0.238 0.802 1.000 0.857 CA 1.309 15 residues pruned to eliminate duplicates Z: 17 22.133 1.754 0.665 0.899 1.000 0.688 CA 1.354 18 residues pruned to eliminate duplicates Z: 19 18.290 1.644 0.605 0.790 0.889 0.667 CA 1.425 19 residues pruned to eliminate duplicates Z: 18 17.448 1.699 0.745 0.700 0.882 0.765 CB 1.348 18 residues pruned to eliminate duplicates Z: 15 20.255 1.721 0.679 0.898 1.000 0.857 CA 1.340 15 residues pruned to eliminate duplicates Z: 15 21.702 1.758 0.674 0.841 1.000 0.786 CB 1.470 15 residues pruned to eliminate duplicates Z: 16 21.046 1.695 0.899 0.795 0.867 0.400 N 1.504 16 residues pruned to eliminate duplicates Z: 16 24.787 1.739 0.719 0.914 1.000 0.600 CB 1.514 16 residues pruned to eliminate duplicates Z: 16 18.075 1.651 0.733 0.876 0.933 0.867 CB 1.270 16 residues pruned to eliminate duplicates Z: 16 16.199 1.717 0.419 0.771 0.933 0.733 N 1.447 16 residues pruned to eliminate duplicates Z: 17 18.383 1.710 0.546 0.855 1.000 0.688 CA 1.283 17 residues pruned to eliminate duplicates Z: 18 14.275 1.677 0.301 0.827 0.941 0.765 CA 1.271 18 residues pruned to eliminate duplicates Z: 16 19.763 1.715 0.733 0.902 1.000 0.667 CB 1.225 16 residues pruned to eliminate duplicates Z: 14 23.270 2.088 0.767 0.637 1.000 0.692 CB 1.538 14 residues pruned to eliminate duplicates Z: 13 12.101 1.997 0.605 0.645 0.833 0.750 CB 1.142 13 residues pruned to eliminate duplicates Z: 28 23.605 1.939 0.614 0.581 0.926 0.704 CB 1.450 26 residues pruned to eliminate duplicates Z: 14 27.013 2.066 0.860 0.812 1.000 0.769 CB 1.486 14 residues pruned to eliminate duplicates Z: 20 25.343 2.015 0.751 0.683 0.947 0.632 CB 1.471 20 residues pruned to eliminate duplicates Z: 15 21.910 1.986 0.703 0.660 1.000 0.714 CA 1.493 15 residues pruned to eliminate duplicates Z: 21 18.074 2.039 0.424 0.634 0.850 0.600 CB 1.444 21 residues pruned to eliminate duplicates Z: 20 25.629 2.054 0.691 0.698 0.947 0.842 CB 1.491 20 residues pruned to eliminate duplicates Z: 27 22.737 1.957 0.655 0.601 0.885 0.692 CB 1.414 27 residues pruned to eliminate duplicates Z: 24 23.930 1.975 0.553 0.644 0.957 0.739 CB 1.487 24 residues pruned to eliminate duplicates Z: 26 23.495 1.909 0.683 0.637 0.920 0.560 CB 1.398 26 residues pruned to eliminate duplicates Z: 19 26.779 2.083 0.854 0.693 0.889 0.778 CB 1.541 19 residues pruned to eliminate duplicates Z: 24 22.764 1.947 0.693 0.626 0.913 0.652 CB 1.401 24 residues pruned to eliminate duplicates Z: 24 23.783 1.969 0.866 0.620 0.870 0.522 CB 1.385 24 residues pruned to eliminate duplicates Z: 16 23.069 1.858 0.950 0.752 0.933 0.400 CB 1.407 16 residues pruned to eliminate duplicates Z: 26 23.804 1.957 0.665 0.585 0.920 0.560 CB 1.463 26 residues pruned to eliminate duplicates Z: 10 4.064 1.620 0.390 0.299 0.667 0.444 N 1.130 10 residues pruned to eliminate duplicates Z: 28 24.815 1.929 0.700 0.562 0.926 0.593 CB 1.481 28 residues pruned to eliminate duplicates Z: 7 4.583 1.586 0.212 0.460 0.833 0.833 CA 1.216 7 residues pruned to eliminate duplicates Z: 31 12.152 1.738 0.360 0.372 0.900 0.400 CB 1.195 33 residues pruned to eliminate duplicates Z: 6 5.923 1.575 0.401 0.401 1.000 0.600 N 1.332 6 residues pruned to eliminate duplicates Z: 31 9.866 1.689 0.347 0.279 0.833 0.567 CB 1.219 31 residues pruned to eliminate duplicates Z: 19 6.986 1.736 0.273 0.321 0.833 0.500 CB 1.089 19 residues pruned to eliminate duplicates Z: 44 14.831 1.760 0.463 0.357 0.814 0.302 CB 1.259 44 residues pruned to eliminate duplicates Z: 46 24.744 1.845 0.516 0.512 0.956 0.489 CB 1.365 46 residues pruned to eliminate duplicates Z: 33 11.395 1.693 0.229 0.394 0.906 0.500 CB 1.195 33 residues pruned to eliminate duplicates Z: 33 11.500 1.705 0.258 0.359 0.938 0.500 CB 1.177 33 residues pruned to eliminate duplicates Z: 49 20.817 1.837 0.560 0.453 0.833 0.562 CB 1.320 49 residues pruned to eliminate duplicates Z: 12 5.794 1.686 0.399 0.313 0.818 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 24 11.541 1.662 0.310 0.450 0.913 0.609 CB 1.274 24 residues pruned to eliminate duplicates Z: 15 11.240 1.745 0.343 0.543 0.929 0.571 CB 1.323 15 residues pruned to eliminate duplicates Z: 52 27.677 1.830 0.630 0.532 0.922 0.510 CB 1.366 51 residues pruned to eliminate duplicates Z: 8 6.681 1.544 0.197 0.896 1.000 0.857 CA 0.979 8 residues pruned to eliminate duplicates Z: 50 27.150 1.848 0.626 0.512 0.898 0.592 CB 1.420 50 residues pruned to eliminate duplicates Z: 45 24.005 1.857 0.566 0.552 0.932 0.545 CB 1.269 45 residues pruned to eliminate duplicates Z: 23 12.682 1.795 0.382 0.479 0.818 0.636 CB 1.362 23 residues pruned to eliminate duplicates Z: 27 11.775 1.734 0.321 0.431 0.808 0.577 CB 1.340 27 residues pruned to eliminate duplicates Z: 34 13.706 1.723 0.363 0.419 0.848 0.545 CB 1.304 34 residues pruned to eliminate duplicates Z: 26 14.716 1.746 0.429 0.459 0.920 0.520 CB 1.337 26 residues pruned to eliminate duplicates Z: 26 13.264 1.743 0.461 0.425 0.880 0.560 CB 1.281 26 residues pruned to eliminate duplicates Z: 12 11.468 1.732 0.610 0.528 0.909 0.455 CB 1.326 13 residues pruned to eliminate duplicates Z: 7 5.960 1.572 0.918 0.249 0.833 0.500 O 1.292 7 residues pruned to eliminate duplicates Z: 6 5.658 1.656 0.587 0.409 0.800 0.200 CB 1.323 6 residues pruned to eliminate duplicates Z: 8 5.665 1.409 0.929 0.413 0.857 0.571 N 1.007 8 residues pruned to eliminate duplicates Z: 13 11.646 1.852 0.374 0.437 0.917 0.750 CA 1.539 13 residues pruned to eliminate duplicates Z: 13 10.591 1.888 0.369 0.571 0.750 0.583 CB 1.473 13 residues pruned to eliminate duplicates Z: 13 13.254 1.893 0.444 0.467 0.917 0.667 CA 1.579 14 residues pruned to eliminate duplicates Z: 8 4.772 1.658 0.069 0.464 1.000 0.143 CB 1.055 8 residues pruned to eliminate duplicates Z: 25 9.008 1.724 0.328 0.347 0.792 0.375 CB 1.197 33 residues pruned to eliminate duplicates Z: 6 4.805 1.717 0.272 0.522 1.000 0.200 CB 0.963 6 residues pruned to eliminate duplicates Z: 16 11.009 1.913 0.244 0.347 0.933 0.467 CB 1.512 16 residues pruned to eliminate duplicates Z: 15 14.285 2.048 0.232 0.407 1.000 0.500 CB 1.668 15 residues pruned to eliminate duplicates Z: 8 8.080 1.810 0.544 0.483 0.857 0.571 CA 1.297 8 residues pruned to eliminate duplicates Z: 14 13.548 2.117 0.428 0.394 0.846 0.538 CB 1.643 14 residues pruned to eliminate duplicates Z: 15 15.702 2.002 0.578 0.377 0.929 0.571 CB 1.630 15 residues pruned to eliminate duplicates Z: 16 13.573 1.957 0.437 0.395 0.933 0.533 CB 1.492 16 residues pruned to eliminate duplicates Z: 12 11.726 1.982 0.537 0.290 1.000 0.364 CB 1.469 12 residues pruned to eliminate duplicates Z: 15 14.769 2.021 0.534 0.396 0.929 0.429 CB 1.530 15 residues pruned to eliminate duplicates Z: 16 12.023 1.948 0.381 0.337 0.933 0.400 CB 1.477 16 residues pruned to eliminate duplicates Z: 12 6.816 1.497 0.288 0.448 0.909 0.273 CB 1.237 Z: 8 6.523 1.863 0.159 0.343 0.857 0.429 O 1.579 Z: 10 6.754 1.842 0.297 0.496 0.778 0.333 CB 1.216 8 residues pruned to eliminate duplicates Z: 9 8.463 1.795 0.383 0.589 0.875 0.625 CB 1.266 9 residues pruned to eliminate duplicates Z: 7 12.691 1.804 0.722 0.886 0.833 0.833 CA 1.444 7 residues pruned to eliminate duplicates Z: 8 11.785 1.817 0.650 0.784 0.857 0.429 CA 1.350 8 residues pruned to eliminate duplicates Z: 24 17.767 1.945 0.273 0.597 0.913 0.652 CA 1.494 31 residues pruned to eliminate duplicates Z: 7 9.769 1.907 0.307 0.584 1.000 0.333 CB 1.476 7 residues pruned to eliminate duplicates Z: 19 15.484 2.038 0.346 0.568 0.833 0.556 CB 1.495 19 residues pruned to eliminate duplicates Z: 19 15.538 2.015 0.418 0.547 0.833 0.389 CB 1.469 19 residues pruned to eliminate duplicates Z: 9 10.176 1.981 0.110 0.844 0.875 0.875 CA 1.392 9 residues pruned to eliminate duplicates Z: 22 17.612 1.959 0.459 0.526 0.905 0.619 CA 1.449 22 residues pruned to eliminate duplicates Z: 29 16.796 1.791 0.370 0.565 0.857 0.643 CA 1.417 29 residues pruned to eliminate duplicates Z: 11 8.391 1.931 -0.058 0.713 0.900 0.800 CA 1.337 11 residues pruned to eliminate duplicates Z: 8 13.154 2.029 0.176 0.902 1.000 1.000 CA 1.486 8 residues pruned to eliminate duplicates Z: 19 16.219 2.027 0.403 0.554 0.833 0.444 CB 1.529 19 residues pruned to eliminate duplicates Z: 18 14.555 1.844 0.363 0.665 0.882 0.706 CA 1.366 18 residues pruned to eliminate duplicates Z: 17 15.359 1.818 0.658 0.602 0.875 0.562 CB 1.321 17 residues pruned to eliminate duplicates Z: 14 18.775 1.743 0.875 0.775 0.923 0.692 N 1.353 14 residues pruned to eliminate duplicates Z: 30 27.012 1.999 0.372 0.791 1.000 0.828 CB 1.417 30 residues pruned to eliminate duplicates Z: 19 25.605 1.894 0.661 0.891 0.944 0.889 CA 1.460 19 residues pruned to eliminate duplicates Z: 38 34.864 2.040 0.469 0.819 1.000 0.838 CB 1.451 38 residues pruned to eliminate duplicates Z: 18 19.558 1.927 0.454 0.785 0.941 0.824 CB 1.399 18 residues pruned to eliminate duplicates Z: 19 24.085 1.883 0.646 0.875 0.944 0.778 CA 1.411 19 residues pruned to eliminate duplicates Z: 19 18.415 1.852 0.541 0.752 0.889 0.722 CA 1.366 19 residues pruned to eliminate duplicates Z: 18 23.619 1.927 0.601 0.811 1.000 0.647 CA 1.417 18 residues pruned to eliminate duplicates Z: 28 27.359 1.979 0.531 0.759 1.000 0.704 CB 1.380 28 residues pruned to eliminate duplicates Z: 18 22.143 1.931 0.619 0.774 0.941 0.529 CA 1.432 18 residues pruned to eliminate duplicates Z: 37 27.966 2.004 0.412 0.776 0.917 0.722 CB 1.408 37 residues pruned to eliminate duplicates Z: 37 33.758 2.004 0.657 0.788 0.972 0.778 CB 1.353 37 residues pruned to eliminate duplicates Z: 18 25.217 1.946 0.687 0.886 0.882 0.647 CB 1.523 18 residues pruned to eliminate duplicates Z: 36 26.640 1.963 0.475 0.732 1.000 0.686 CB 1.263 36 residues pruned to eliminate duplicates Z: 18 26.349 1.892 0.813 0.816 0.882 0.647 CB 1.604 18 residues pruned to eliminate duplicates Z: 41 39.175 1.988 0.829 0.813 0.925 0.750 CB 1.403 41 residues pruned to eliminate duplicates Z: 40 45.519 2.065 0.792 0.828 0.974 0.846 CB 1.522 41 residues pruned to eliminate duplicates Z: 39 43.283 2.074 0.845 0.801 0.974 0.737 CB 1.448 39 residues pruned to eliminate duplicates Z: 41 42.275 2.057 0.739 0.787 0.975 0.775 CB 1.490 41 residues pruned to eliminate duplicates Z: 42 45.178 2.058 0.816 0.843 0.951 0.683 CB 1.478 42 residues pruned to eliminate duplicates Z: 40 47.465 2.085 0.897 0.792 0.974 0.795 CB 1.526 40 residues pruned to eliminate duplicates Z: 39 45.273 2.101 0.864 0.815 0.974 0.711 CB 1.464 39 residues pruned to eliminate duplicates Z: 22 35.577 2.147 0.978 0.809 0.952 0.762 CB 1.466 22 residues pruned to eliminate duplicates Z: 25 41.885 2.126 0.944 0.921 1.000 0.875 CB 1.455 25 residues pruned to eliminate duplicates Z: 22 40.215 2.202 0.969 0.814 1.000 0.714 CB 1.540 22 residues pruned to eliminate duplicates Z: 24 34.570 2.110 0.843 0.852 0.870 0.609 CB 1.577 24 residues pruned to eliminate duplicates Z: 42 45.640 2.022 0.845 0.859 0.951 0.683 CB 1.478 42 residues pruned to eliminate duplicates Z: 25 41.439 2.099 1.155 0.885 1.000 0.792 CB 1.350 25 residues pruned to eliminate duplicates Z: 44 46.947 2.010 0.832 0.839 1.000 0.674 CB 1.453 44 residues pruned to eliminate duplicates Z: 22 43.553 2.193 1.130 0.806 1.000 0.667 CB 1.558 22 residues pruned to eliminate duplicates Z: 21 41.901 2.159 1.367 0.849 0.900 0.500 CB 1.510 21 residues pruned to eliminate duplicates Z: 22 33.045 2.003 1.050 0.742 0.952 0.429 CB 1.485 22 residues pruned to eliminate duplicates Z: 39 49.433 2.069 1.019 0.802 0.974 0.579 CB 1.514 39 residues pruned to eliminate duplicates Z: 24 45.222 2.130 1.315 0.898 0.913 0.391 CB 1.498 24 residues pruned to eliminate duplicates Z: 28 38.341 2.019 1.268 0.803 0.926 0.667 CB 1.336 28 residues pruned to eliminate duplicates Z: 40 45.373 2.044 1.029 0.785 0.949 0.590 CB 1.437 40 residues pruned to eliminate duplicates Z: 25 46.393 2.101 1.167 0.881 1.000 0.583 CB 1.506 25 residues pruned to eliminate duplicates Z: 25 40.012 2.077 1.020 0.864 1.000 0.333 CB 1.427 25 residues pruned to eliminate duplicates Z: 42 45.125 1.973 0.981 0.797 0.951 0.537 CB 1.462 42 residues pruned to eliminate duplicates Z: 35 30.672 1.973 0.962 0.685 0.853 0.441 CB 1.345 35 residues pruned to eliminate duplicates Z: 24 46.374 2.153 1.232 0.922 0.957 0.478 CB 1.479 24 residues pruned to eliminate duplicates Z: 40 39.776 1.957 1.017 0.772 0.949 0.436 CB 1.338 40 residues pruned to eliminate duplicates Z: 13 8.502 1.677 0.790 0.527 0.750 0.417 CB 1.062 22 residues pruned to eliminate duplicates Z: 7 3.449 1.544 0.535 0.639 0.667 0.500 CB 0.783 7 residues pruned to eliminate duplicates Z: 8 7.441 1.705 0.430 0.677 1.000 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 7 5.703 1.653 0.548 0.749 1.000 0.500 CB 0.729 7 residues pruned to eliminate duplicates Z: 9 8.244 1.690 0.486 0.674 1.000 0.125 CB 0.988 8 residues pruned to eliminate duplicates Z: 10 9.740 1.669 0.489 0.581 1.000 0.556 CB 1.208 9 residues pruned to eliminate duplicates Z: 10 14.803 1.746 0.802 0.866 1.000 0.778 CB 1.148 10 residues pruned to eliminate duplicates Z: 12 12.974 1.645 0.672 0.886 1.000 0.818 CB 1.026 12 residues pruned to eliminate duplicates Z: 8 10.966 1.717 0.682 0.876 1.000 0.857 CA 1.043 8 residues pruned to eliminate duplicates Z: 10 10.711 1.669 0.835 0.817 1.000 0.556 CB 0.885 10 residues pruned to eliminate duplicates Z: 11 16.198 1.723 0.880 0.875 1.000 0.900 CB 1.150 10 residues pruned to eliminate duplicates Z: 9 10.780 1.727 1.021 0.886 0.875 0.375 CB 0.901 9 residues pruned to eliminate duplicates Z: 11 15.522 1.724 0.898 0.872 1.000 0.800 CB 1.094 11 residues pruned to eliminate duplicates Z: 11 13.364 1.671 0.819 0.845 1.000 0.700 CB 1.033 11 residues pruned to eliminate duplicates Z: 10 15.389 1.749 0.982 0.865 1.000 0.889 CA 1.085 10 residues pruned to eliminate duplicates Z: 10 14.038 1.725 0.767 0.869 1.000 0.889 CA 1.121 10 residues pruned to eliminate duplicates Z: 15 9.197 1.756 0.307 0.451 0.857 0.143 CB 1.314 14 residues pruned to eliminate duplicates Z: 6 2.463 1.280 0.164 0.476 0.800 0.600 N 0.947 6 residues pruned to eliminate duplicates Z: 13 7.513 1.825 0.203 0.478 0.750 0.333 CB 1.347 13 residues pruned to eliminate duplicates Z: 41 27.028 1.942 0.519 0.563 0.925 0.650 CB 1.473 42 residues pruned to eliminate duplicates Z: 6 6.047 1.787 0.279 0.629 1.000 0.600 CA 1.049 6 residues pruned to eliminate duplicates Z: 42 24.300 1.925 0.414 0.533 0.902 0.683 CB 1.495 42 residues pruned to eliminate duplicates Z: 25 25.517 2.047 0.560 0.582 1.000 0.750 CA 1.507 25 residues pruned to eliminate duplicates Z: 30 25.709 1.972 0.525 0.605 0.966 0.828 CA 1.487 30 residues pruned to eliminate duplicates Z: 31 28.083 1.959 0.611 0.608 0.967 0.667 CA 1.518 31 residues pruned to eliminate duplicates Z: 28 25.060 1.931 0.480 0.603 1.000 0.778 CA 1.530 28 residues pruned to eliminate duplicates Z: 26 31.543 2.031 0.724 0.630 1.000 0.840 CA 1.595 26 residues pruned to eliminate duplicates Z: 27 25.394 1.990 0.607 0.571 0.962 0.769 CA 1.513 27 residues pruned to eliminate duplicates Z: 27 28.233 1.978 0.601 0.645 1.000 0.808 CA 1.527 27 residues pruned to eliminate duplicates Z: 30 24.702 1.930 0.542 0.567 0.931 0.759 CA 1.551 30 residues pruned to eliminate duplicates Z: 25 25.101 2.061 0.500 0.610 1.000 0.833 CA 1.493 25 residues pruned to eliminate duplicates Z: 25 29.333 2.065 0.642 0.616 1.000 0.875 CA 1.582 25 residues pruned to eliminate duplicates Z: 28 28.190 1.940 0.687 0.628 0.926 0.778 CA 1.587 28 residues pruned to eliminate duplicates Z: 29 26.950 1.929 0.659 0.607 0.964 0.714 CA 1.491 29 residues pruned to eliminate duplicates Z: 30 28.879 1.953 0.634 0.624 0.966 0.655 CA 1.549 30 residues pruned to eliminate duplicates Z: 23 27.339 2.067 0.709 0.567 0.955 0.636 CA 1.621 23 residues pruned to eliminate duplicates Z: 26 29.529 2.022 0.688 0.630 1.000 0.720 CA 1.532 26 residues pruned to eliminate duplicates Z: 26 28.130 2.027 0.632 0.639 0.960 0.840 CA 1.555 26 residues pruned to eliminate duplicates Z: 26 25.119 1.999 0.656 0.585 0.920 0.760 CA 1.521 26 residues pruned to eliminate duplicates Z: 27 27.413 1.931 0.686 0.646 0.962 0.808 CA 1.498 27 residues pruned to eliminate duplicates Z: 28 27.243 2.001 0.727 0.568 0.926 0.630 CA 1.534 28 residues pruned to eliminate duplicates Z: 30 29.333 1.986 0.684 0.616 0.966 0.655 CB 1.512 30 residues pruned to eliminate duplicates Z: 10 17.497 1.958 1.224 0.830 1.000 0.778 CA 1.007 10 residues pruned to eliminate duplicates Z: 32 16.318 1.899 0.617 0.434 0.839 0.419 CB 1.219 32 residues pruned to eliminate duplicates Z: 18 8.588 1.854 0.509 0.352 0.824 0.235 CB 1.062 13 residues pruned to eliminate duplicates Z: 6 3.291 1.494 1.037 0.244 0.600 0.200 N 1.083 6 residues pruned to eliminate duplicates Z: 16 8.317 1.894 0.486 0.371 0.733 0.400 CB 1.195 15 residues pruned to eliminate duplicates Z: 6 5.411 1.939 0.409 0.296 0.800 0.400 CB 1.391 6 residues pruned to eliminate duplicates Z: 40 27.034 2.058 0.490 0.542 0.923 0.564 CB 1.467 40 residues pruned to eliminate duplicates Z: 40 26.184 2.029 0.439 0.547 0.974 0.615 CB 1.408 40 residues pruned to eliminate duplicates Z: 46 25.671 1.989 0.344 0.538 0.978 0.600 CB 1.411 46 residues pruned to eliminate duplicates Z: 35 23.100 1.969 0.622 0.542 0.912 0.706 CB 1.306 35 residues pruned to eliminate duplicates Z: 49 24.176 1.948 0.487 0.552 0.896 0.583 CB 1.277 49 residues pruned to eliminate duplicates Z: 34 23.681 2.038 0.626 0.508 0.909 0.606 CB 1.357 34 residues pruned to eliminate duplicates Z: 53 22.437 1.938 0.451 0.494 0.846 0.519 CB 1.315 53 residues pruned to eliminate duplicates Z: 47 21.520 1.942 0.315 0.495 0.913 0.543 CB 1.367 47 residues pruned to eliminate duplicates Z: 40 24.797 2.052 0.400 0.549 0.974 0.718 CB 1.352 40 residues pruned to eliminate duplicates Z: 47 22.662 1.968 0.461 0.494 0.870 0.522 CB 1.345 47 residues pruned to eliminate duplicates Z: 34 22.030 1.967 0.479 0.552 0.939 0.606 CB 1.334 34 residues pruned to eliminate duplicates Z: 43 26.456 2.006 0.553 0.527 0.929 0.548 CB 1.375 43 residues pruned to eliminate duplicates Z: 45 20.901 1.953 0.440 0.510 0.886 0.568 CB 1.252 45 residues pruned to eliminate duplicates Z: 47 24.438 1.968 0.548 0.476 0.935 0.543 CB 1.297 47 residues pruned to eliminate duplicates Z: 41 25.861 2.021 0.634 0.523 0.875 0.550 CB 1.383 41 residues pruned to eliminate duplicates Z: 37 25.036 2.012 0.672 0.544 0.861 0.528 CB 1.380 37 residues pruned to eliminate duplicates Z: 41 20.868 1.924 0.576 0.437 0.875 0.550 CB 1.326 41 residues pruned to eliminate duplicates Z: 43 26.120 1.990 0.610 0.545 0.905 0.595 CB 1.330 43 residues pruned to eliminate duplicates Z: 27 25.754 2.046 0.720 0.580 1.000 0.615 CB 1.329 27 residues pruned to eliminate duplicates Z: 42 21.192 2.028 0.525 0.492 0.854 0.634 CB 1.264 42 residues pruned to eliminate duplicates Z: 43 25.653 1.985 0.632 0.510 0.881 0.524 CB 1.374 43 residues pruned to eliminate duplicates Z: 27 24.972 2.029 0.594 0.593 0.923 0.769 CB 1.501 27 residues pruned to eliminate duplicates Z: 47 23.954 1.910 0.557 0.483 0.935 0.565 CB 1.292 47 residues pruned to eliminate duplicates Z: 42 23.594 2.019 0.518 0.482 0.902 0.585 CB 1.357 42 residues pruned to eliminate duplicates Z: 54 22.237 1.934 0.444 0.475 0.887 0.491 CB 1.266 54 residues pruned to eliminate duplicates Z: 52 26.329 1.933 0.612 0.532 0.902 0.529 CB 1.271 52 residues pruned to eliminate duplicates Z: 47 24.876 1.978 0.540 0.502 0.913 0.565 CB 1.317 47 residues pruned to eliminate duplicates Z: 16 9.633 1.969 0.040 0.465 0.933 0.467 CB 1.349 16 residues pruned to eliminate duplicates Z: 15 14.426 1.994 0.260 0.607 1.000 0.500 CB 1.386 15 residues pruned to eliminate duplicates Z: 9 9.361 2.060 0.115 0.515 1.000 0.875 CA 1.419 9 residues pruned to eliminate duplicates Z: 13 8.628 1.899 0.314 0.421 0.917 0.417 CB 1.183 13 residues pruned to eliminate duplicates Z: 19 10.519 1.854 0.288 0.389 0.889 0.278 CB 1.314 19 residues pruned to eliminate duplicates Z: 46 24.014 1.973 0.484 0.521 0.911 0.489 CB 1.315 46 residues pruned to eliminate duplicates Z: 13 9.524 1.864 0.248 0.580 0.917 0.583 CB 1.194 13 residues pruned to eliminate duplicates Z: 13 10.092 1.834 0.553 0.536 0.750 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 15 11.326 1.837 0.458 0.538 0.786 0.429 CB 1.386 15 residues pruned to eliminate duplicates Z: 12 9.989 1.875 0.390 0.542 0.818 0.364 CB 1.355 12 residues pruned to eliminate duplicates Z: 21 10.945 1.822 0.341 0.389 0.800 0.450 CB 1.408 21 residues pruned to eliminate duplicates Z: 16 8.263 1.805 0.066 0.584 0.867 0.400 CA 1.180 16 residues pruned to eliminate duplicates Z: 17 18.679 2.087 0.640 0.681 0.938 0.625 CA 1.233 15 residues pruned to eliminate duplicates Z: 13 21.054 2.135 0.439 0.841 1.000 0.750 CA 1.476 13 residues pruned to eliminate duplicates Z: 17 17.917 2.099 0.401 0.683 1.000 0.625 CA 1.287 17 residues pruned to eliminate duplicates Z: 17 18.304 2.072 0.610 0.683 0.875 0.625 CA 1.325 17 residues pruned to eliminate duplicates Z: 16 24.478 2.139 0.690 0.742 1.000 0.733 CB 1.408 14 residues pruned to eliminate duplicates Z: 12 20.985 2.158 0.707 0.916 0.909 0.909 CA 1.334 12 residues pruned to eliminate duplicates Z: 17 22.379 2.093 0.734 0.693 0.938 0.625 CB 1.378 16 residues pruned to eliminate duplicates Z: 13 25.545 2.053 0.941 0.862 1.000 0.750 CA 1.359 14 residues pruned to eliminate duplicates Z: 13 27.280 2.010 1.030 0.869 1.000 0.667 CA 1.409 13 residues pruned to eliminate duplicates Z: 12 21.620 2.201 0.796 0.813 0.909 0.636 CA 1.382 12 residues pruned to eliminate duplicates Z: 15 25.165 2.167 0.769 0.754 0.929 0.714 CA 1.506 15 residues pruned to eliminate duplicates Z: 17 21.718 2.037 0.684 0.644 1.000 0.750 CA 1.383 17 residues pruned to eliminate duplicates Z: 14 22.242 2.071 0.951 0.698 1.000 0.692 CB 1.274 14 residues pruned to eliminate duplicates 605 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 8 D: 7 E: 11 F: 34 G: 13 H: 22 I: 10 J: 26 K: 18 L: 51 M: 14 N: 15 O: 31 P: 153 Q: 17 R: 11 S: 39 T: 90 U: 16 CC for partial structure against native data = 30.77 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.475, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.642, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.650, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.657, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.663, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3224 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 774 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 24.515 2.079 0.540 0.900 1.000 0.786 CA 1.462 B: 15 28.773 2.081 0.799 0.889 0.929 0.786 CA 1.593 15 residues pruned to eliminate duplicates C: 15 24.165 1.988 0.578 0.907 1.000 0.857 CA 1.463 D: 24 27.086 1.981 0.640 0.930 1.000 0.870 CB 1.216 E: 23 22.203 1.850 0.404 0.898 1.000 0.864 CB 1.304 23 residues pruned to eliminate duplicates F: 15 18.557 1.972 0.282 0.895 1.000 0.857 CB 1.406 14 residues pruned to eliminate duplicates G: 16 24.138 2.069 0.508 0.876 0.933 0.733 CA 1.555 16 residues pruned to eliminate duplicates H: 18 25.462 1.973 0.679 0.938 1.000 0.824 CA 1.296 I: 15 29.052 2.127 0.677 0.936 1.000 0.857 CA 1.517 16 residues pruned to eliminate duplicates J: 22 33.848 2.049 0.865 0.929 1.000 0.810 CB 1.352 24 residues pruned to eliminate duplicates K: 18 21.726 2.082 0.213 0.909 1.000 0.824 CA 1.481 18 residues pruned to eliminate duplicates L: 18 24.451 1.964 0.600 0.865 0.941 0.647 CA 1.470 18 residues pruned to eliminate duplicates M: 14 26.017 2.127 0.699 0.914 1.000 0.923 CB 1.412 N: 19 22.857 1.822 0.621 0.859 0.889 0.556 CB 1.509 O: 18 26.714 2.080 0.498 0.920 1.000 0.882 CA 1.464 18 residues pruned to eliminate duplicates P: 12 24.716 2.178 0.816 0.899 1.000 0.727 CA 1.347 Q: 15 31.191 2.068 0.929 0.885 1.000 0.786 CA 1.509 15 residues pruned to eliminate duplicates R: 18 20.591 1.830 0.616 0.819 0.882 0.529 CB 1.451 18 residues pruned to eliminate duplicates S: 15 22.605 1.952 0.829 0.900 0.929 0.714 CB 1.301 T: 12 23.696 2.097 0.714 0.893 1.000 0.636 CA 1.428 12 residues pruned to eliminate duplicates U: 16 24.675 2.196 0.390 0.927 1.000 0.867 CA 1.463 16 residues pruned to eliminate duplicates V: 16 28.754 2.089 0.642 0.908 1.000 0.733 CA 1.537 16 residues pruned to eliminate duplicates W: 18 26.077 1.925 0.776 0.874 1.000 0.882 CB 1.347 17 residues pruned to eliminate duplicates X: 6 6.662 1.724 0.409 0.810 0.800 0.600 CA 1.170 Y: 17 23.540 2.027 0.520 0.900 1.000 0.875 CA 1.364 17 residues pruned to eliminate duplicates Z: 16 16.697 1.885 0.150 0.935 1.000 0.867 CA 1.385 16 residues pruned to eliminate duplicates Z: 7 15.416 2.004 0.660 0.832 1.000 1.000 CB 1.420 7 residues pruned to eliminate duplicates Z: 16 13.462 1.806 0.339 0.767 0.933 0.800 CB 1.215 Z: 17 20.378 2.156 0.124 0.926 1.000 0.938 CB 1.475 17 residues pruned to eliminate duplicates Z: 14 23.719 2.064 0.844 0.859 1.000 0.615 CB 1.272 14 residues pruned to eliminate duplicates Z: 14 20.406 1.915 0.782 0.841 1.000 0.692 CA 1.236 14 residues pruned to eliminate duplicates Z: 17 23.700 1.877 0.583 0.910 1.000 0.938 CA 1.414 18 residues pruned to eliminate duplicates Z: 14 19.395 2.077 0.364 0.902 1.000 0.923 CB 1.354 14 residues pruned to eliminate duplicates Z: 19 23.779 1.776 0.652 0.922 1.000 0.722 CA 1.343 18 residues pruned to eliminate duplicates Z: 7 8.610 2.000 0.012 0.781 1.000 1.000 CB 1.356 Z: 12 6.082 1.697 0.579 0.302 0.727 0.455 CB 1.174 Z: 15 25.180 2.067 0.602 0.914 1.000 0.929 CB 1.437 15 residues pruned to eliminate duplicates Z: 10 3.257 1.539 0.391 0.366 0.667 0.333 N 0.879 Z: 12 14.848 1.732 0.506 0.880 0.909 0.818 CA 1.368 Z: 9 5.779 1.502 0.632 0.373 0.875 0.375 CB 1.091 Z: 8 9.946 1.938 1.004 0.782 0.571 0.571 CB 1.321 Z: 7 3.475 1.714 0.802 0.115 0.667 0.167 CB 1.120 Z: 8 10.879 1.960 0.490 0.835 0.857 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 8 16.141 2.060 1.047 0.754 0.857 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 18 25.304 1.989 0.737 0.848 0.941 0.706 CA 1.400 18 residues pruned to eliminate duplicates Z: 15 22.376 1.915 0.536 0.931 1.000 0.714 CA 1.421 15 residues pruned to eliminate duplicates Z: 16 26.798 2.043 0.703 0.886 1.000 0.800 CA 1.434 16 residues pruned to eliminate duplicates Z: 14 21.870 1.783 0.858 0.866 1.000 0.538 CB 1.341 Z: 8 12.342 1.963 0.364 0.864 1.000 0.857 CB 1.276 8 residues pruned to eliminate duplicates Z: 24 26.458 1.995 0.798 0.883 0.913 0.652 CB 1.218 23 residues pruned to eliminate duplicates Z: 26 21.435 2.018 0.632 0.617 0.920 0.560 CB 1.267 6 residues pruned to eliminate duplicates Z: 7 9.731 1.910 0.156 0.846 1.000 0.667 CB 1.337 Z: 14 12.528 1.959 0.083 0.786 0.923 0.692 CB 1.379 Z: 15 23.330 2.043 0.577 0.890 1.000 0.929 CA 1.392 15 residues pruned to eliminate duplicates Z: 7 5.705 1.652 0.310 0.484 1.000 0.667 CB 1.095 9 residues pruned to eliminate duplicates Z: 17 23.591 2.171 0.281 0.921 1.000 0.938 CB 1.493 17 residues pruned to eliminate duplicates Z: 13 13.696 1.648 0.753 0.863 1.000 0.833 CB 1.004 Z: 16 9.639 1.677 0.409 0.721 0.800 0.667 CB 1.078 16 residues pruned to eliminate duplicates Z: 16 17.304 1.843 0.501 0.853 1.000 0.733 CA 1.193 16 residues pruned to eliminate duplicates Z: 24 38.133 2.031 1.139 0.938 1.000 0.696 CB 1.272 23 residues pruned to eliminate duplicates Z: 13 23.056 1.991 0.914 0.876 0.917 0.583 CA 1.385 Z: 27 22.163 1.941 0.496 0.631 0.923 0.731 CB 1.434 16 residues pruned to eliminate duplicates Z: 7 4.490 1.619 0.753 0.401 0.667 0.500 N 1.075 Z: 18 23.180 1.835 0.672 0.868 0.941 0.588 CB 1.424 19 residues pruned to eliminate duplicates Z: 7 6.297 1.905 0.176 0.482 0.833 0.333 CB 1.402 3 residues pruned to eliminate duplicates Z: 15 6.547 1.792 0.436 0.358 0.714 0.286 CB 1.110 Z: 10 10.249 1.753 1.070 0.828 0.778 0.556 CB 0.912 10 residues pruned to eliminate duplicates Z: 11 22.498 1.817 1.004 0.888 1.000 0.400 CB 1.407 Z: 16 27.778 1.963 1.035 0.932 1.000 0.867 CB 1.253 19 residues pruned to eliminate duplicates Z: 13 15.813 1.966 0.488 0.892 0.833 0.833 CA 1.346 13 residues pruned to eliminate duplicates Z: 15 25.957 2.054 0.800 0.907 1.000 0.714 CB 1.334 14 residues pruned to eliminate duplicates Z: 6 3.803 1.573 0.150 0.551 1.000 0.400 CB 0.895 Z: 16 26.283 2.034 0.726 0.922 0.933 0.733 CA 1.456 16 residues pruned to eliminate duplicates Z: 8 10.584 1.643 0.604 0.819 1.000 0.714 CA 1.151 11 residues pruned to eliminate duplicates Z: 13 13.825 1.996 0.081 0.921 1.000 1.000 CA 1.302 13 residues pruned to eliminate duplicates Z: 18 29.796 1.956 0.907 0.932 1.000 0.824 CB 1.354 16 residues pruned to eliminate duplicates Z: 14 22.115 2.000 0.590 0.898 1.000 0.846 CA 1.379 14 residues pruned to eliminate duplicates Z: 12 11.449 2.045 0.362 0.272 1.000 0.545 CB 1.606 17 residues pruned to eliminate duplicates Z: 54 29.147 1.937 0.551 0.583 0.925 0.642 CB 1.331 22 residues pruned to eliminate duplicates Z: 8 7.797 1.569 0.339 0.769 1.000 0.714 CA 1.105 Z: 15 6.640 1.699 0.010 0.440 0.929 0.429 CB 1.184 Z: 6 5.108 1.797 0.259 0.589 0.800 0.200 CB 1.160 6 residues pruned to eliminate duplicates Z: 16 16.950 1.716 0.403 0.891 0.933 0.867 CB 1.400 15 residues pruned to eliminate duplicates Z: 17 23.797 1.949 0.763 0.916 1.000 0.875 CB 1.223 3 residues pruned to eliminate duplicates Z: 17 25.140 2.015 0.766 0.871 0.938 0.625 CB 1.374 17 residues pruned to eliminate duplicates Z: 18 17.724 1.722 0.499 0.837 0.941 0.647 CA 1.323 17 residues pruned to eliminate duplicates Z: 14 20.456 2.103 0.480 0.918 0.923 0.846 CA 1.393 14 residues pruned to eliminate duplicates Z: 14 23.157 1.894 0.935 0.904 1.000 0.846 CB 1.248 13 residues pruned to eliminate duplicates Z: 9 8.013 1.859 0.339 0.385 0.875 0.625 N 1.469 7 residues pruned to eliminate duplicates Z: 16 27.313 1.962 0.782 0.895 1.000 0.733 CA 1.445 16 residues pruned to eliminate duplicates Z: 18 17.942 1.780 0.436 0.865 0.941 0.824 CA 1.325 18 residues pruned to eliminate duplicates Z: 16 28.598 1.957 1.130 0.924 1.000 0.867 CB 1.244 16 residues pruned to eliminate duplicates Z: 13 18.237 2.105 0.368 0.878 1.000 0.750 CA 1.327 13 residues pruned to eliminate duplicates Z: 8 11.143 2.086 0.147 0.645 1.000 1.000 CB 1.537 9 residues pruned to eliminate duplicates Z: 7 2.335 1.427 0.462 0.348 0.667 0.667 CB 0.808 Z: 7 2.650 1.337 0.378 0.343 0.667 0.333 CB 1.044 Z: 10 3.410 1.321 0.591 0.335 0.889 0.333 N 0.729 Z: 8 5.479 1.671 0.623 0.364 0.857 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 40 25.105 1.986 0.564 0.523 0.923 0.513 CB 1.370 40 residues pruned to eliminate duplicates Z: 19 23.983 1.795 0.705 0.899 0.944 0.778 CA 1.398 18 residues pruned to eliminate duplicates Z: 15 17.439 1.869 0.309 0.870 1.000 0.786 CB 1.390 14 residues pruned to eliminate duplicates Z: 24 30.781 2.007 0.762 0.933 0.957 0.783 CB 1.324 24 residues pruned to eliminate duplicates Z: 16 14.110 1.791 0.446 0.830 1.000 0.800 CA 1.058 16 residues pruned to eliminate duplicates Z: 16 10.089 1.959 0.126 0.442 0.933 0.467 CB 1.343 13 residues pruned to eliminate duplicates Z: 14 14.306 1.654 0.822 0.803 0.923 0.769 CA 1.095 13 residues pruned to eliminate duplicates Z: 8 8.942 2.070 0.122 0.585 0.857 0.714 CB 1.565 7 residues pruned to eliminate duplicates Z: 15 15.117 2.000 0.549 0.434 1.000 0.571 CB 1.395 Z: 17 22.974 1.926 0.510 0.862 0.938 0.562 CB 1.547 17 residues pruned to eliminate duplicates Z: 14 27.881 2.053 0.781 0.925 1.000 0.769 CB 1.484 14 residues pruned to eliminate duplicates Z: 16 22.824 1.917 0.591 0.930 1.000 0.800 CA 1.351 16 residues pruned to eliminate duplicates Z: 13 18.633 2.066 0.293 0.885 1.000 0.917 CB 1.453 13 residues pruned to eliminate duplicates Z: 7 2.990 1.614 0.613 0.268 0.500 0.333 CB 1.222 7 residues pruned to eliminate duplicates Z: 11 9.915 1.697 0.600 0.862 1.000 0.800 CA 0.848 11 residues pruned to eliminate duplicates Z: 27 24.187 1.984 0.551 0.676 0.962 0.846 CB 1.363 31 residues pruned to eliminate duplicates Z: 7 4.616 1.552 0.221 0.625 0.667 0.500 CB 1.326 7 residues pruned to eliminate duplicates Z: 17 25.057 1.939 1.101 0.891 1.000 0.500 CB 1.105 17 residues pruned to eliminate duplicates Z: 17 27.398 1.975 0.977 0.917 1.000 0.812 CB 1.238 17 residues pruned to eliminate duplicates Z: 15 16.141 1.899 0.636 0.890 0.857 0.571 CB 1.165 15 residues pruned to eliminate duplicates Z: 23 27.897 2.029 0.675 0.900 0.909 0.636 CB 1.375 23 residues pruned to eliminate duplicates Z: 11 19.427 1.772 0.845 0.897 1.000 0.700 CB 1.345 11 residues pruned to eliminate duplicates Z: 14 12.804 1.627 0.741 0.763 0.923 0.769 CA 1.074 9 residues pruned to eliminate duplicates Z: 15 13.965 1.894 0.423 0.574 1.000 0.714 CB 1.289 13 residues pruned to eliminate duplicates Z: 15 17.159 1.883 0.418 0.871 1.000 0.714 CB 1.252 15 residues pruned to eliminate duplicates Z: 13 13.068 1.785 0.404 0.842 0.833 0.417 CA 1.346 13 residues pruned to eliminate duplicates Z: 15 19.979 1.938 0.582 0.876 0.929 0.714 CB 1.364 15 residues pruned to eliminate duplicates Z: 6 3.856 1.892 0.277 0.344 0.800 0.400 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 13.034 1.663 0.973 0.846 0.833 0.500 CA 1.446 Z: 12 16.879 1.681 0.842 0.831 0.909 0.818 CA 1.358 12 residues pruned to eliminate duplicates Z: 14 18.937 1.959 0.529 0.867 0.923 0.692 CB 1.390 14 residues pruned to eliminate duplicates Z: 14 31.262 2.114 0.774 0.931 1.000 0.615 CB 1.616 14 residues pruned to eliminate duplicates Z: 6 8.817 1.687 0.784 0.760 1.000 0.600 CB 1.040 Z: 15 13.501 1.668 0.535 0.736 0.857 0.571 CB 1.330 14 residues pruned to eliminate duplicates Z: 17 26.256 1.967 1.002 0.938 1.000 0.875 CB 1.160 17 residues pruned to eliminate duplicates Z: 14 10.404 1.914 0.359 0.531 0.846 0.385 CB 1.272 14 residues pruned to eliminate duplicates Z: 13 14.981 1.924 0.282 0.909 1.000 0.917 CB 1.244 13 residues pruned to eliminate duplicates Z: 16 8.362 1.708 0.229 0.450 0.800 0.533 CB 1.353 15 residues pruned to eliminate duplicates Z: 14 20.767 1.900 0.560 0.938 1.000 0.846 CA 1.351 14 residues pruned to eliminate duplicates Z: 11 16.280 1.811 0.531 0.913 1.000 0.900 CA 1.315 12 residues pruned to eliminate duplicates Z: 12 14.518 1.809 0.788 0.898 1.000 0.818 CB 0.968 12 residues pruned to eliminate duplicates Z: 14 19.327 1.833 0.499 0.840 1.000 0.538 N 1.456 14 residues pruned to eliminate duplicates Z: 10 10.795 1.745 0.333 0.795 1.000 1.000 CB 1.195 10 residues pruned to eliminate duplicates Z: 47 25.875 1.930 0.377 0.520 0.935 0.587 CB 1.505 22 residues pruned to eliminate duplicates Z: 12 27.722 2.078 0.885 0.934 1.000 0.909 CB 1.487 13 residues pruned to eliminate duplicates Z: 21 10.522 1.765 0.288 0.403 0.850 0.550 CB 1.348 16 residues pruned to eliminate duplicates Z: 15 14.478 1.837 0.305 0.877 0.929 0.714 CB 1.262 15 residues pruned to eliminate duplicates Z: 17 19.524 1.852 0.560 0.919 1.000 0.875 CB 1.191 17 residues pruned to eliminate duplicates Z: 14 12.751 1.777 0.418 0.869 1.000 0.846 CB 1.025 Z: 8 12.017 1.948 0.603 0.678 0.857 0.571 N 1.440 Z: 25 12.699 1.833 0.472 0.344 0.792 0.458 CB 1.437 33 residues pruned to eliminate duplicates Z: 10 14.557 1.827 0.475 0.817 1.000 0.778 CB 1.368 10 residues pruned to eliminate duplicates Z: 9 3.374 1.484 0.000 0.483 0.875 0.625 CB 0.935 8 residues pruned to eliminate duplicates Z: 6 4.726 1.654 0.150 0.465 1.000 0.400 CB 1.151 Z: 10 11.209 1.789 0.539 0.879 1.000 0.889 CA 0.984 10 residues pruned to eliminate duplicates Z: 20 16.199 1.654 0.635 0.814 0.895 0.789 CB 1.169 18 residues pruned to eliminate duplicates Z: 16 17.437 1.833 0.520 0.878 1.000 0.733 CB 1.173 16 residues pruned to eliminate duplicates Z: 13 7.986 1.869 0.045 0.345 0.917 0.583 CB 1.524 13 residues pruned to eliminate duplicates Z: 11 14.863 1.990 0.475 0.802 0.900 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 19 19.455 2.005 0.183 0.890 1.000 0.833 CA 1.391 19 residues pruned to eliminate duplicates Z: 6 4.134 1.986 -0.231 0.818 1.000 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 16 23.037 1.947 0.655 0.888 1.000 0.733 CA 1.329 16 residues pruned to eliminate duplicates Z: 31 21.157 1.956 0.415 0.576 0.933 0.733 CB 1.390 30 residues pruned to eliminate duplicates Z: 13 21.296 2.061 0.866 0.933 0.917 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 15 13.792 1.908 0.149 0.863 0.929 0.786 CA 1.329 15 residues pruned to eliminate duplicates Z: 13 8.169 1.802 0.132 0.540 0.833 0.500 CB 1.335 13 residues pruned to eliminate duplicates Z: 10 19.314 1.849 0.925 0.894 1.000 0.889 CA 1.298 10 residues pruned to eliminate duplicates Z: 18 14.944 1.929 0.610 0.534 0.882 0.471 CB 1.279 18 residues pruned to eliminate duplicates Z: 17 27.651 2.022 0.873 0.895 0.938 0.812 CB 1.395 17 residues pruned to eliminate duplicates Z: 8 12.507 1.968 0.517 0.759 0.857 0.571 CB 1.468 8 residues pruned to eliminate duplicates Z: 13 11.259 1.702 0.863 0.857 0.917 0.667 CB 0.824 13 residues pruned to eliminate duplicates Z: 14 19.390 1.924 0.606 0.901 1.000 0.692 CB 1.242 14 residues pruned to eliminate duplicates Z: 19 18.145 1.705 0.560 0.858 0.889 0.556 CB 1.333 19 residues pruned to eliminate duplicates Z: 12 20.169 1.836 0.648 0.917 1.000 1.000 CA 1.418 14 residues pruned to eliminate duplicates Z: 7 5.201 1.608 0.261 0.445 0.833 0.500 CA 1.330 Z: 17 18.828 1.879 0.547 0.763 0.938 0.750 CB 1.367 17 residues pruned to eliminate duplicates Z: 56 27.108 1.929 0.553 0.607 0.945 0.564 CB 1.165 50 residues pruned to eliminate duplicates Z: 14 15.091 1.914 0.289 0.867 1.000 0.692 CB 1.241 14 residues pruned to eliminate duplicates Z: 16 22.706 1.875 1.088 0.880 0.933 0.667 CA 1.162 16 residues pruned to eliminate duplicates Z: 11 22.109 1.829 1.037 0.866 1.000 0.700 CA 1.374 11 residues pruned to eliminate duplicates Z: 14 27.546 2.116 0.894 0.889 0.923 0.846 CB 1.487 14 residues pruned to eliminate duplicates Z: 14 25.515 1.944 1.204 0.841 1.000 0.538 CA 1.232 12 residues pruned to eliminate duplicates Z: 8 6.784 1.686 0.544 0.466 0.857 0.571 O 1.190 Z: 17 21.481 1.959 0.599 0.863 0.812 0.750 CB 1.548 19 residues pruned to eliminate duplicates Z: 14 17.631 1.883 0.489 0.866 0.923 0.769 CA 1.383 14 residues pruned to eliminate duplicates Z: 9 8.050 1.509 0.474 0.729 1.000 0.500 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 4.798 1.619 0.808 0.844 1.000 0.800 CB 0.546 Z: 9 7.160 1.617 0.981 0.831 0.875 0.875 CB 0.679 8 residues pruned to eliminate duplicates Z: 15 22.552 1.914 0.712 0.906 1.000 0.929 CB 1.308 15 residues pruned to eliminate duplicates Z: 9 4.792 1.789 0.561 0.497 0.875 0.500 CB 0.696 Z: 15 31.484 2.096 0.806 0.933 1.000 0.786 CA 1.551 15 residues pruned to eliminate duplicates Z: 6 6.388 1.656 0.509 0.585 0.800 0.800 N 1.317 7 residues pruned to eliminate duplicates Z: 7 2.788 1.145 0.315 0.634 0.833 0.833 N 0.800 Z: 9 3.719 1.465 0.735 0.255 0.750 0.375 CB 0.913 Z: 14 21.477 2.048 0.471 0.892 0.923 0.846 CA 1.538 14 residues pruned to eliminate duplicates Z: 6 2.461 1.171 0.398 0.611 0.600 0.400 N 1.008 Z: 7 3.805 1.572 0.310 0.291 0.833 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 14 21.146 1.920 0.616 0.791 1.000 0.692 CB 1.464 14 residues pruned to eliminate duplicates Z: 7 8.285 1.702 0.131 0.861 1.000 0.833 CA 1.291 Z: 12 16.521 1.999 0.633 0.859 0.909 0.818 CB 1.234 12 residues pruned to eliminate duplicates Z: 6 9.294 1.699 0.368 0.876 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 8 7.142 1.535 0.212 0.733 1.000 0.571 CA 1.177 8 residues pruned to eliminate duplicates Z: 10 3.441 1.506 0.437 0.352 0.667 0.444 CB 0.933 8 residues pruned to eliminate duplicates Z: 18 24.029 1.857 0.613 0.912 1.000 0.882 CA 1.378 18 residues pruned to eliminate duplicates Z: 28 19.798 1.982 0.337 0.603 0.926 0.852 CB 1.408 28 residues pruned to eliminate duplicates Z: 14 20.428 1.790 0.840 0.817 1.000 0.846 CA 1.305 Z: 12 19.243 1.818 0.643 0.766 1.000 0.727 CA 1.534 12 residues pruned to eliminate duplicates Z: 14 12.981 1.899 0.700 0.773 0.769 0.462 CB 1.139 14 residues pruned to eliminate duplicates Z: 15 17.904 1.800 0.349 0.909 1.000 0.786 CB 1.399 15 residues pruned to eliminate duplicates Z: 8 7.289 1.837 0.153 0.552 1.000 0.571 CA 1.237 8 residues pruned to eliminate duplicates Z: 13 21.840 2.152 0.617 0.901 1.000 0.917 CB 1.293 13 residues pruned to eliminate duplicates Z: 13 15.148 1.686 0.615 0.859 1.000 0.750 CA 1.182 13 residues pruned to eliminate duplicates Z: 14 12.806 1.665 0.618 0.892 1.000 0.692 CB 0.948 14 residues pruned to eliminate duplicates Z: 13 14.201 1.764 0.726 0.823 0.917 0.667 CA 1.110 13 residues pruned to eliminate duplicates Z: 25 15.752 1.940 0.373 0.535 0.833 0.542 CB 1.399 22 residues pruned to eliminate duplicates Z: 12 27.073 2.129 0.901 0.924 1.000 0.636 CA 1.416 12 residues pruned to eliminate duplicates Z: 16 22.702 1.894 0.605 0.919 1.000 0.733 CB 1.359 16 residues pruned to eliminate duplicates Z: 12 16.940 1.754 0.680 0.921 0.909 0.727 CA 1.341 12 residues pruned to eliminate duplicates Z: 8 9.327 1.825 0.193 0.643 1.000 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 10 5.459 1.750 0.326 0.580 0.778 0.556 CB 0.934 10 residues pruned to eliminate duplicates 6 1.805 1.417 0.201 0.270 0.800 0.400 CB 0.769 ? Z: 6 8.081 1.609 0.225 0.884 1.000 0.600 CA 1.325 6 residues pruned to eliminate duplicates Z: 12 24.774 2.163 0.895 0.917 1.000 0.818 CA 1.286 12 residues pruned to eliminate duplicates Z: 36 23.302 1.970 0.465 0.549 0.914 0.629 CB 1.423 36 residues pruned to eliminate duplicates Z: 13 12.764 1.788 0.644 0.754 0.833 0.333 CA 1.199 13 residues pruned to eliminate duplicates Z: 14 22.276 1.919 0.716 0.911 1.000 0.846 CA 1.330 14 residues pruned to eliminate duplicates Z: 11 13.740 1.747 0.624 0.746 0.900 0.500 CA 1.367 11 residues pruned to eliminate duplicates Z: 13 14.750 1.825 0.668 0.886 1.000 0.917 CB 1.010 13 residues pruned to eliminate duplicates Z: 15 18.358 1.900 0.597 0.921 0.929 0.643 CB 1.226 15 residues pruned to eliminate duplicates Z: 8 4.722 1.601 0.267 0.720 0.714 0.286 CB 1.010 8 residues pruned to eliminate duplicates Z: 25 32.437 1.942 1.043 0.884 0.917 0.750 CB 1.315 24 residues pruned to eliminate duplicates Z: 41 25.832 1.894 0.516 0.555 0.875 0.600 CB 1.542 36 residues pruned to eliminate duplicates Z: 24 12.932 1.789 0.540 0.382 0.783 0.435 CB 1.419 18 residues pruned to eliminate duplicates Z: 17 5.908 1.740 0.135 0.424 0.625 0.438 CB 1.295 21 residues pruned to eliminate duplicates Z: 17 12.215 1.660 0.580 0.847 0.938 0.750 CA 0.922 17 residues pruned to eliminate duplicates Z: 6 2.966 1.564 0.401 0.553 0.600 0.400 CB 0.957 Z: 15 17.801 1.909 0.594 0.873 0.929 0.643 CB 1.226 15 residues pruned to eliminate duplicates Z: 23 33.709 2.018 0.926 0.925 1.000 0.682 CB 1.297 23 residues pruned to eliminate duplicates Z: 7 2.806 1.694 0.037 0.502 0.833 0.500 CB 0.781 Z: 6 7.207 1.760 0.700 0.875 1.000 0.800 CB 0.783 6 residues pruned to eliminate duplicates Z: 10 17.180 2.007 0.534 0.855 1.000 0.778 CA 1.373 10 residues pruned to eliminate duplicates Z: 14 9.827 1.763 0.332 0.838 0.923 0.769 CB 0.940 13 residues pruned to eliminate duplicates Z: 7 7.931 1.724 0.418 0.643 0.833 0.500 CA 1.391 Z: 6 4.790 1.380 0.586 0.747 0.800 0.600 C 0.981 6 residues pruned to eliminate duplicates Z: 6 5.792 1.612 0.302 0.452 1.000 0.400 N 1.296 Z: 14 21.811 1.896 0.910 0.908 0.923 0.846 CA 1.285 14 residues pruned to eliminate duplicates Z: 11 21.179 1.843 0.869 0.895 1.000 0.400 CA 1.394 11 residues pruned to eliminate duplicates Z: 13 19.566 2.006 0.534 0.870 0.917 0.750 CA 1.461 13 residues pruned to eliminate duplicates Z: 16 8.572 1.891 0.294 0.315 0.933 0.400 CB 1.189 16 residues pruned to eliminate duplicates Z: 17 10.326 1.671 0.339 0.557 0.875 0.688 N 1.248 16 residues pruned to eliminate duplicates Z: 12 9.002 1.848 0.184 0.863 1.000 0.818 CB 0.910 12 residues pruned to eliminate duplicates Z: 15 23.890 1.875 0.788 0.938 1.000 0.929 CA 1.324 15 residues pruned to eliminate duplicates Z: 14 12.899 1.772 0.299 0.876 1.000 0.769 CB 1.129 14 residues pruned to eliminate duplicates Z: 13 12.003 1.858 0.357 0.870 0.917 0.667 CB 1.095 14 residues pruned to eliminate duplicates Z: 6 4.983 1.585 0.294 0.530 1.000 0.600 CA 1.056 9 residues pruned to eliminate duplicates Z: 18 25.236 1.946 0.749 0.902 1.000 0.706 CA 1.283 18 residues pruned to eliminate duplicates Z: 12 14.416 1.753 0.858 0.744 0.727 0.727 N 1.476 12 residues pruned to eliminate duplicates Z: 18 29.935 1.954 0.902 0.926 1.000 0.824 CB 1.370 18 residues pruned to eliminate duplicates Z: 8 6.254 1.642 0.758 0.798 0.714 0.714 CB 0.883 8 residues pruned to eliminate duplicates Z: 22 8.410 1.769 0.151 0.358 0.857 0.381 CB 1.225 22 residues pruned to eliminate duplicates Z: 71 25.811 1.935 0.491 0.502 0.857 0.529 CB 1.244 71 residues pruned to eliminate duplicates Z: 7 3.064 1.505 -0.052 0.429 1.000 0.667 CB 0.943 Z: 13 27.175 2.223 0.491 0.922 1.000 1.000 CA 1.665 13 residues pruned to eliminate duplicates Z: 11 4.451 1.693 0.597 0.150 0.700 0.500 CB 1.145 Z: 7 5.449 1.634 0.595 0.478 0.667 0.333 CB 1.309 Z: 14 21.244 1.916 0.859 0.823 0.923 0.462 CB 1.354 14 residues pruned to eliminate duplicates Z: 12 8.530 1.915 0.504 0.359 0.818 0.364 CB 1.270 12 residues pruned to eliminate duplicates Z: 19 13.744 1.645 0.264 0.889 0.944 0.833 CA 1.188 19 residues pruned to eliminate duplicates Z: 10 15.113 1.740 0.918 0.737 1.000 0.667 CA 1.220 10 residues pruned to eliminate duplicates Z: 17 3.960 1.706 -0.011 0.265 0.750 0.125 CB 1.023 17 residues pruned to eliminate duplicates Z: 10 8.067 1.839 0.377 0.600 1.000 0.556 CB 0.966 10 residues pruned to eliminate duplicates Z: 18 12.014 1.894 0.669 0.437 0.765 0.412 CB 1.287 18 residues pruned to eliminate duplicates Z: 10 9.411 1.807 0.361 0.391 1.000 0.444 CB 1.431 9 residues pruned to eliminate duplicates Z: 6 2.194 1.665 0.187 0.429 0.600 0.400 N 0.891 Z: 17 10.687 1.734 0.246 0.552 1.000 0.688 CB 1.176 15 residues pruned to eliminate duplicates Z: 9 14.853 1.717 0.898 0.748 1.000 0.750 CB 1.291 9 residues pruned to eliminate duplicates Z: 6 2.149 1.648 0.452 0.327 0.600 0.400 CB 0.809 Z: 11 16.503 1.843 0.635 0.859 1.000 0.700 CA 1.274 11 residues pruned to eliminate duplicates Z: 14 9.059 1.908 0.366 0.502 0.846 0.692 CB 1.137 14 residues pruned to eliminate duplicates Z: 18 21.806 1.869 0.951 0.892 1.000 0.824 CB 1.042 18 residues pruned to eliminate duplicates Z: 6 9.385 1.756 0.287 0.865 1.000 1.000 CA 1.360 6 residues pruned to eliminate duplicates Z: 7 3.718 1.575 0.053 0.696 0.833 0.667 CB 0.919 Z: 19 24.604 1.951 0.772 0.705 1.000 0.778 CA 1.393 19 residues pruned to eliminate duplicates Z: 9 4.217 1.619 0.209 0.402 0.750 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 9 3.991 1.813 0.137 0.305 0.625 0.625 CA 1.359 9 residues pruned to eliminate duplicates Z: 10 19.863 2.228 0.456 0.909 1.000 1.000 CA 1.449 10 residues pruned to eliminate duplicates Z: 9 3.902 1.602 0.149 0.363 0.750 0.250 CB 1.157 Z: 15 25.371 2.066 0.901 0.766 1.000 0.429 CA 1.364 15 residues pruned to eliminate duplicates Z: 9 6.261 1.622 0.084 0.786 0.875 0.750 CB 1.119 9 residues pruned to eliminate duplicates Z: 14 10.580 1.930 0.520 0.363 0.769 0.385 CB 1.506 14 residues pruned to eliminate duplicates Z: 7 9.461 1.697 0.314 0.737 1.000 0.833 O 1.399 7 residues pruned to eliminate duplicates Z: 7 6.817 1.586 0.358 0.796 1.000 0.500 CA 0.997 7 residues pruned to eliminate duplicates Z: 15 18.062 1.857 0.685 0.736 0.857 0.857 CB 1.456 15 residues pruned to eliminate duplicates Z: 18 20.743 1.753 0.552 0.908 1.000 0.824 CA 1.314 18 residues pruned to eliminate duplicates Z: 7 2.624 1.461 0.443 0.422 0.667 0.333 CB 0.827 7 residues pruned to eliminate duplicates Z: 19 22.704 1.754 0.603 0.893 1.000 0.722 CA 1.366 19 residues pruned to eliminate duplicates Z: 9 4.257 1.467 0.515 0.312 0.875 0.375 N 0.953 Z: 13 19.063 1.726 1.039 0.792 1.000 0.667 CB 1.210 13 residues pruned to eliminate duplicates Z: 14 17.154 1.964 0.774 0.883 0.923 0.692 CB 1.069 14 residues pruned to eliminate duplicates Z: 10 4.714 1.550 0.961 0.295 0.556 0.333 N 1.170 Z: 14 16.648 2.047 0.520 0.424 1.000 0.846 CB 1.605 21 residues pruned to eliminate duplicates Z: 6 2.774 1.304 0.188 0.588 1.000 0.400 CB 0.736 Z: 17 13.319 1.828 0.454 0.461 0.875 0.500 CB 1.491 17 residues pruned to eliminate duplicates Z: 9 14.337 1.677 0.627 0.871 1.000 0.750 CA 1.355 8 residues pruned to eliminate duplicates Z: 8 5.995 1.564 0.470 0.404 0.857 0.714 CA 1.272 Z: 24 15.347 1.775 0.463 0.555 0.870 0.652 CB 1.343 24 residues pruned to eliminate duplicates Z: 7 10.555 1.979 0.629 0.599 1.000 0.667 CB 1.216 9 residues pruned to eliminate duplicates Z: 14 15.806 1.728 0.541 0.902 0.923 0.846 N 1.271 14 residues pruned to eliminate duplicates Z: 7 3.423 1.532 0.358 0.299 0.833 0.667 C 1.009 13 residues pruned to eliminate duplicates Z: 15 23.598 1.978 0.556 0.933 1.000 0.929 CA 1.429 15 residues pruned to eliminate duplicates Z: 17 31.402 1.977 1.340 0.927 1.000 0.625 CB 1.189 17 residues pruned to eliminate duplicates Z: 14 17.391 2.006 0.635 0.884 0.846 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 11 8.544 1.601 0.755 0.460 0.800 0.600 CB 1.252 Z: 10 15.680 1.758 0.523 0.904 1.000 0.889 N 1.391 10 residues pruned to eliminate duplicates Z: 24 17.206 1.953 0.323 0.656 0.913 0.739 CB 1.316 24 residues pruned to eliminate duplicates Z: 7 4.819 1.364 0.406 0.545 0.833 0.500 N 1.177 7 residues pruned to eliminate duplicates Z: 17 16.119 1.680 0.536 0.878 0.938 0.812 CB 1.209 17 residues pruned to eliminate duplicates Z: 13 7.655 1.602 0.348 0.517 0.917 0.417 N 1.098 12 residues pruned to eliminate duplicates Z: 10 13.537 1.720 0.555 0.880 1.000 0.889 N 1.222 10 residues pruned to eliminate duplicates Z: 7 5.916 1.701 0.024 0.745 1.000 0.833 CB 1.114 7 residues pruned to eliminate duplicates Z: 21 16.637 1.916 0.543 0.735 0.850 0.600 CB 1.199 21 residues pruned to eliminate duplicates Z: 7 3.239 1.336 0.447 0.240 0.833 0.500 N 1.109 Z: 6 4.052 1.844 0.115 0.346 1.000 0.800 CA 1.042 6 residues pruned to eliminate duplicates 6 1.413 1.264 -0.177 0.495 0.800 0.400 CB 0.763 ? Z: 7 4.896 1.591 0.719 0.420 0.667 0.500 CB 1.192 Z: 12 10.634 1.896 0.176 0.602 0.909 0.545 CB 1.435 12 residues pruned to eliminate duplicates Z: 16 10.355 1.707 0.222 0.451 0.933 0.600 CB 1.444 16 residues pruned to eliminate duplicates 6 1.838 1.441 0.670 0.131 0.800 0.200 CB 0.676 ? Z: 6 5.451 1.657 0.105 0.827 1.000 0.800 CA 1.003 6 residues pruned to eliminate duplicates Z: 9 4.301 1.744 0.344 0.304 0.750 0.500 CB 1.075 9 residues pruned to eliminate duplicates Z: 9 14.732 1.971 1.123 0.872 0.875 0.250 CB 1.037 9 residues pruned to eliminate duplicates Z: 6 2.102 1.574 0.167 0.716 0.600 0.200 N 0.701 Z: 16 21.688 1.869 0.550 0.909 1.000 0.800 CB 1.372 16 residues pruned to eliminate duplicates 6 1.921 1.531 0.035 0.413 0.600 0.400 C 0.989 ? Z: 9 2.288 1.613 0.029 0.259 0.750 0.250 CB 0.856 Z: 13 18.168 2.076 0.473 0.878 1.000 0.583 CA 1.245 13 residues pruned to eliminate duplicates 10 1.491 1.461 0.258 0.313 0.556 0.333 CB 0.599 ? Z: 23 28.370 2.013 0.618 0.909 0.955 0.727 CB 1.381 23 residues pruned to eliminate duplicates Z: 7 2.677 1.489 0.424 0.249 0.667 0.333 N 1.032 7 residues pruned to eliminate duplicates Z: 7 6.736 1.471 0.304 0.825 1.000 0.833 CB 1.082 Z: 7 6.004 1.723 0.421 0.376 0.833 0.500 CB 1.372 7 residues pruned to eliminate duplicates Z: 7 3.780 1.745 0.106 0.363 0.833 0.333 CB 1.112 7 residues pruned to eliminate duplicates Z: 14 11.073 1.973 0.313 0.348 0.923 0.538 CA 1.514 14 residues pruned to eliminate duplicates Z: 12 13.044 1.666 0.526 0.859 0.909 0.818 N 1.252 12 residues pruned to eliminate duplicates Z: 6 3.835 1.644 0.126 0.555 0.800 0.400 CB 1.098 5 residues pruned to eliminate duplicates Z: 7 3.112 1.754 -0.254 0.420 1.000 0.833 CB 1.055 Z: 14 17.848 1.969 0.325 0.903 1.000 0.769 CA 1.353 14 residues pruned to eliminate duplicates Z: 11 15.691 1.742 0.530 0.896 1.000 0.600 CA 1.333 11 residues pruned to eliminate duplicates Z: 19 15.945 1.884 0.254 0.679 0.944 0.778 CB 1.429 17 residues pruned to eliminate duplicates Z: 10 14.049 1.813 0.751 0.782 0.889 0.889 CA 1.294 10 residues pruned to eliminate duplicates Z: 12 17.900 1.771 0.650 0.782 1.000 0.818 CA 1.441 23 residues pruned to eliminate duplicates Z: 9 7.273 1.659 0.600 0.480 0.875 0.750 CB 1.129 9 residues pruned to eliminate duplicates Z: 19 18.596 2.013 0.507 0.502 1.000 0.722 CA 1.441 19 residues pruned to eliminate duplicates Z: 16 19.630 1.883 0.471 0.889 0.933 0.667 CB 1.412 16 residues pruned to eliminate duplicates Z: 6 3.997 1.646 0.103 0.439 1.000 0.800 CB 1.048 6 residues pruned to eliminate duplicates Z: 17 24.688 1.902 0.870 0.879 1.000 0.688 CB 1.258 17 residues pruned to eliminate duplicates Z: 6 3.297 1.520 0.020 0.655 0.800 0.600 CB 1.029 Z: 7 7.854 1.566 0.424 0.684 1.000 0.667 N 1.214 7 residues pruned to eliminate duplicates Z: 6 6.219 1.517 0.804 0.594 0.800 0.600 CB 1.161 Z: 16 16.131 1.844 0.345 0.850 1.000 0.533 CA 1.243 16 residues pruned to eliminate duplicates Z: 16 17.530 2.047 0.437 0.741 0.933 0.933 CB 1.329 16 residues pruned to eliminate duplicates Z: 6 4.878 1.462 0.690 0.719 0.800 0.600 CB 0.905 Z: 10 11.543 1.692 0.555 0.863 1.000 0.667 CA 1.073 8 residues pruned to eliminate duplicates Z: 16 18.334 1.923 0.901 0.815 0.800 0.600 CB 1.231 16 residues pruned to eliminate duplicates Z: 11 19.624 2.025 0.637 0.922 1.000 1.000 CA 1.316 11 residues pruned to eliminate duplicates Z: 18 21.441 1.876 0.697 0.864 0.882 0.588 CB 1.358 18 residues pruned to eliminate duplicates Z: 16 9.269 1.661 0.570 0.444 0.933 0.467 CB 1.041 16 residues pruned to eliminate duplicates Z: 7 2.039 1.300 0.508 0.681 1.000 0.500 CB 0.360 Z: 6 3.201 1.532 0.465 0.291 0.800 0.400 N 1.008 6 1.675 1.580 0.160 0.100 0.800 0.400 CB 0.852 ? Z: 7 9.379 1.638 0.304 0.774 1.000 0.667 CA 1.408 7 residues pruned to eliminate duplicates Z: 7 4.003 1.514 0.262 0.399 0.833 0.667 C 1.141 Z: 44 23.072 1.953 0.333 0.554 0.907 0.581 CB 1.413 44 residues pruned to eliminate duplicates 6 1.814 1.353 0.706 0.296 0.600 0.400 N 0.735 ? Z: 19 23.764 1.738 0.825 0.899 0.944 0.833 CB 1.337 17 residues pruned to eliminate duplicates Z: 6 3.771 1.755 0.270 0.789 1.000 0.800 CB 0.587 Z: 7 5.052 1.770 0.439 0.385 0.667 0.333 CA 1.372 7 residues pruned to eliminate duplicates Z: 19 19.632 1.954 0.427 0.874 0.944 0.833 CA 1.279 19 residues pruned to eliminate duplicates Z: 7 3.373 1.253 0.568 0.556 1.000 0.667 CA 0.664 Z: 11 19.986 2.165 0.618 0.911 1.000 0.800 CA 1.278 11 residues pruned to eliminate duplicates Z: 6 5.213 1.296 0.612 0.708 1.000 0.400 N 0.925 Z: 14 11.351 1.829 0.212 0.641 1.000 0.846 CB 1.244 14 residues pruned to eliminate duplicates Z: 10 7.456 1.467 0.523 0.761 1.000 0.444 N 0.882 10 residues pruned to eliminate duplicates Z: 10 14.296 1.765 0.492 0.879 1.000 0.667 N 1.312 10 residues pruned to eliminate duplicates Z: 14 13.836 1.713 0.565 0.864 0.923 0.846 CB 1.137 14 residues pruned to eliminate duplicates Z: 15 12.800 1.913 0.542 0.402 0.857 0.643 CA 1.500 15 residues pruned to eliminate duplicates Z: 7 8.711 1.667 0.634 0.656 1.000 0.667 CA 1.129 7 residues pruned to eliminate duplicates Z: 7 3.654 1.356 0.569 0.487 0.667 0.333 O 1.066 Z: 6 5.416 1.607 0.825 0.867 1.000 0.600 CB 0.604 6 residues pruned to eliminate duplicates Z: 7 2.112 1.332 0.792 0.363 0.667 0.500 CB 0.627 Z: 6 2.459 1.293 0.210 0.440 1.000 0.600 CB 0.747 Z: 15 6.258 1.627 0.308 0.356 0.786 0.357 CB 1.168 14 residues pruned to eliminate duplicates Z: 12 8.571 1.572 0.569 0.466 0.909 0.364 CB 1.193 12 residues pruned to eliminate duplicates Z: 10 3.617 1.431 0.244 0.363 0.778 0.556 N 1.009 Z: 8 3.597 1.405 0.281 0.453 0.857 0.571 CA 0.925 Z: 8 4.324 1.344 0.641 0.483 0.857 0.286 C 0.880 Z: 6 5.118 1.553 0.368 0.398 1.000 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 6 4.064 1.667 -0.023 0.577 0.800 0.600 CA 1.295 6 residues pruned to eliminate duplicates Z: 14 5.399 1.603 0.435 0.194 0.769 0.462 N 1.220 14 residues pruned to eliminate duplicates Z: 6 2.309 1.265 -0.059 0.454 1.000 0.400 CA 0.909 Z: 30 21.818 1.931 0.398 0.560 1.000 0.655 CA 1.415 30 residues pruned to eliminate duplicates Z: 14 17.293 2.004 0.262 0.907 1.000 0.923 CB 1.348 14 residues pruned to eliminate duplicates Z: 15 15.734 1.809 0.582 0.877 0.929 0.786 CB 1.149 15 residues pruned to eliminate duplicates Z: 7 2.123 1.660 0.175 0.246 0.667 0.500 CB 0.893 Z: 6 6.585 1.862 0.443 0.459 1.000 0.800 CA 1.142 7 residues pruned to eliminate duplicates Z: 20 10.393 1.835 0.480 0.253 0.895 0.421 CA 1.303 20 residues pruned to eliminate duplicates Z: 13 6.632 1.611 0.232 0.539 0.833 0.417 CB 1.114 13 residues pruned to eliminate duplicates Z: 21 10.203 1.698 0.476 0.508 0.750 0.650 CB 1.204 21 residues pruned to eliminate duplicates Z: 11 15.859 1.627 0.797 0.858 1.000 0.800 CB 1.264 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.795 1.474 0.539 0.453 0.857 0.286 N 1.182 Z: 6 7.570 1.949 0.481 0.384 1.000 0.800 CA 1.327 5 residues pruned to eliminate duplicates Z: 6 7.738 1.971 0.367 0.474 1.000 1.000 CA 1.318 7 residues pruned to eliminate duplicates Z: 6 6.958 1.663 0.599 0.882 1.000 1.000 CB 0.847 6 residues pruned to eliminate duplicates Z: 7 9.104 1.448 0.541 0.840 1.000 0.833 CB 1.243 7 residues pruned to eliminate duplicates Z: 6 8.741 1.750 0.604 0.873 1.000 1.000 CB 1.014 6 residues pruned to eliminate duplicates Z: 6 9.636 1.744 0.738 0.854 1.000 1.000 CB 1.050 6 residues pruned to eliminate duplicates Z: 12 16.651 1.696 0.849 0.884 0.909 0.636 CA 1.273 12 residues pruned to eliminate duplicates Z: 12 17.308 1.816 0.731 0.728 0.909 0.727 CA 1.487 12 residues pruned to eliminate duplicates Z: 13 15.179 1.755 0.678 0.663 0.917 0.583 CA 1.395 13 residues pruned to eliminate duplicates Z: 14 14.678 1.650 0.894 0.611 0.923 0.231 CB 1.270 14 residues pruned to eliminate duplicates Z: 13 16.230 1.728 0.971 0.670 1.000 0.333 CB 1.175 13 residues pruned to eliminate duplicates Z: 14 16.432 1.723 0.749 0.648 1.000 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 11 22.240 1.851 1.024 0.794 1.000 0.600 CA 1.451 11 residues pruned to eliminate duplicates Z: 14 14.432 1.704 0.874 0.608 0.846 0.615 CB 1.337 14 residues pruned to eliminate duplicates Z: 13 19.822 1.702 1.003 0.785 1.000 0.583 CA 1.306 13 residues pruned to eliminate duplicates Z: 14 7.971 1.674 0.287 0.781 0.846 0.462 CB 0.946 14 residues pruned to eliminate duplicates Z: 6 2.742 1.552 0.205 0.449 0.800 0.400 CB 0.864 Z: 15 14.412 1.717 0.797 0.891 1.000 0.500 CB 0.898 18 residues pruned to eliminate duplicates Z: 18 12.619 1.646 0.781 0.882 0.882 0.588 CB 0.856 17 residues pruned to eliminate duplicates Z: 15 14.903 1.714 0.983 0.923 1.000 0.786 CB 0.823 15 residues pruned to eliminate duplicates Z: 17 9.721 1.745 0.818 0.687 0.812 0.500 CB 0.794 15 residues pruned to eliminate duplicates Z: 11 14.175 1.813 0.736 0.902 1.000 0.900 CB 1.016 11 residues pruned to eliminate duplicates Z: 19 14.344 1.837 0.571 0.739 0.944 0.611 CB 1.001 19 residues pruned to eliminate duplicates Z: 13 7.376 1.864 0.296 0.611 0.833 0.583 CB 0.952 13 residues pruned to eliminate duplicates Z: 19 12.651 1.808 0.518 0.608 0.889 0.611 CB 1.103 18 residues pruned to eliminate duplicates Z: 13 15.654 1.829 0.675 0.872 1.000 0.750 CB 1.075 13 residues pruned to eliminate duplicates Z: 15 7.976 1.775 0.662 0.651 0.786 0.571 CB 0.799 15 residues pruned to eliminate duplicates Z: 9 4.341 1.537 0.339 0.462 0.750 0.375 CB 1.034 9 residues pruned to eliminate duplicates Z: 17 11.774 1.810 0.649 0.640 0.812 0.688 CB 1.064 17 residues pruned to eliminate duplicates Z: 19 10.236 1.762 0.459 0.614 0.833 0.611 CB 1.011 19 residues pruned to eliminate duplicates Z: 14 10.966 1.891 0.627 0.628 0.769 0.538 CB 1.139 14 residues pruned to eliminate duplicates Z: 18 12.365 1.824 0.618 0.603 0.824 0.647 CB 1.119 18 residues pruned to eliminate duplicates Z: 10 7.579 1.554 0.644 0.590 1.000 0.778 CB 0.907 10 residues pruned to eliminate duplicates Z: 9 6.131 1.521 0.499 0.682 1.000 0.500 CB 0.804 9 residues pruned to eliminate duplicates Z: 16 8.747 1.769 0.621 0.532 0.800 0.333 CB 0.953 16 residues pruned to eliminate duplicates Z: 26 15.263 1.912 0.628 0.544 0.800 0.560 CB 1.175 35 residues pruned to eliminate duplicates Z: 11 16.114 1.964 0.820 0.677 0.800 0.700 CA 1.514 11 residues pruned to eliminate duplicates Z: 26 24.701 1.923 0.830 0.669 0.960 0.640 CB 1.251 26 residues pruned to eliminate duplicates Z: 10 17.152 2.099 0.904 0.494 0.889 0.667 CA 1.620 10 residues pruned to eliminate duplicates Z: 10 17.243 2.122 0.720 0.706 1.000 0.778 CB 1.306 10 residues pruned to eliminate duplicates Z: 15 19.052 1.974 0.814 0.665 0.857 0.429 CB 1.425 15 residues pruned to eliminate duplicates Z: 16 15.118 1.921 0.739 0.628 0.933 0.600 CB 1.110 16 residues pruned to eliminate duplicates Z: 17 24.634 1.948 0.709 0.804 1.000 0.750 CB 1.418 17 residues pruned to eliminate duplicates Z: 15 22.070 1.991 0.576 0.905 1.000 0.857 CA 1.338 15 residues pruned to eliminate duplicates Z: 19 18.884 1.893 0.582 0.692 0.944 0.889 CB 1.321 19 residues pruned to eliminate duplicates Z: 18 21.445 1.869 0.643 0.770 1.000 0.882 CB 1.334 18 residues pruned to eliminate duplicates Z: 16 15.259 1.913 0.442 0.673 0.867 0.667 CB 1.405 16 residues pruned to eliminate duplicates Z: 16 20.974 1.940 0.823 0.752 0.933 0.533 CB 1.310 14 residues pruned to eliminate duplicates Z: 14 18.854 1.905 0.534 0.884 1.000 0.846 CA 1.293 14 residues pruned to eliminate duplicates Z: 13 19.250 2.032 0.627 0.747 0.917 0.750 CB 1.471 13 residues pruned to eliminate duplicates Z: 12 19.832 2.116 0.554 0.868 0.909 0.727 CA 1.462 12 residues pruned to eliminate duplicates Z: 12 22.312 2.133 0.759 0.884 0.909 0.818 CB 1.425 12 residues pruned to eliminate duplicates Z: 19 13.379 1.792 0.623 0.630 0.833 0.556 CB 1.151 19 residues pruned to eliminate duplicates Z: 13 20.606 2.013 0.852 0.793 0.917 0.583 CB 1.346 13 residues pruned to eliminate duplicates Z: 15 18.002 1.933 0.612 0.810 0.929 0.786 CB 1.270 15 residues pruned to eliminate duplicates Z: 12 23.992 2.053 0.745 0.892 1.000 0.727 CB 1.451 12 residues pruned to eliminate duplicates Z: 15 20.909 1.984 0.851 0.751 0.857 0.643 CB 1.419 15 residues pruned to eliminate duplicates Z: 6 3.322 2.023 0.074 0.281 0.800 0.400 CA 1.094 Z: 7 6.987 1.580 0.710 0.485 1.000 0.500 CB 1.072 6 residues pruned to eliminate duplicates Z: 6 3.484 1.574 0.061 0.592 1.000 0.600 CB 0.854 6 residues pruned to eliminate duplicates Z: 7 3.574 1.650 0.065 0.503 1.000 0.333 CB 0.828 7 residues pruned to eliminate duplicates Z: 15 7.613 1.835 0.575 0.228 0.857 0.357 CB 1.129 8 residues pruned to eliminate duplicates Z: 17 14.050 1.720 0.615 0.606 0.812 0.625 CB 1.407 22 residues pruned to eliminate duplicates Z: 13 17.365 1.846 0.580 0.706 1.000 0.500 CB 1.425 13 residues pruned to eliminate duplicates Z: 16 17.530 1.865 0.458 0.649 1.000 0.467 CA 1.449 16 residues pruned to eliminate duplicates Z: 12 10.489 1.805 0.432 0.600 0.909 0.636 CA 1.223 12 residues pruned to eliminate duplicates Z: 17 17.670 1.836 0.668 0.602 0.875 0.562 CB 1.497 17 residues pruned to eliminate duplicates Z: 17 16.432 1.830 0.655 0.595 0.938 0.625 CB 1.322 17 residues pruned to eliminate duplicates Z: 29 19.129 1.883 0.563 0.530 0.893 0.357 CB 1.335 29 residues pruned to eliminate duplicates Z: 13 15.582 1.678 0.989 0.753 0.833 0.750 CB 1.290 13 residues pruned to eliminate duplicates Z: 17 20.625 1.825 0.895 0.661 0.938 0.438 CB 1.369 17 residues pruned to eliminate duplicates Z: 18 14.354 1.761 0.673 0.601 0.882 0.588 CB 1.217 18 residues pruned to eliminate duplicates Z: 18 14.068 1.753 0.668 0.631 0.824 0.529 CB 1.253 18 residues pruned to eliminate duplicates Z: 8 10.028 1.693 0.769 0.691 1.000 0.714 CB 1.062 Z: 7 11.941 1.693 0.969 0.638 1.000 0.500 CB 1.285 14 residues pruned to eliminate duplicates Z: 15 12.951 1.792 0.308 0.849 1.000 0.857 CB 1.095 15 residues pruned to eliminate duplicates Z: 7 4.833 1.848 0.338 0.573 0.667 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 14 12.745 1.881 0.192 0.822 1.000 0.846 CB 1.193 14 residues pruned to eliminate duplicates Z: 12 5.022 1.747 0.255 0.450 0.727 0.455 CB 1.000 12 residues pruned to eliminate duplicates Z: 15 13.201 1.823 0.290 0.888 1.000 0.714 CB 1.081 15 residues pruned to eliminate duplicates Z: 15 13.763 1.842 0.259 0.895 1.000 0.786 CB 1.138 15 residues pruned to eliminate duplicates Z: 16 15.579 1.717 0.516 0.851 1.000 0.667 CB 1.144 14 residues pruned to eliminate duplicates Z: 14 12.994 1.815 0.438 0.854 1.000 0.923 CB 1.020 14 residues pruned to eliminate duplicates Z: 28 25.353 2.020 0.422 0.650 0.963 0.815 CB 1.534 28 residues pruned to eliminate duplicates Z: 7 5.455 1.609 0.164 0.454 1.000 0.667 CA 1.246 7 residues pruned to eliminate duplicates Z: 26 22.950 2.025 0.283 0.662 1.000 0.760 CB 1.522 26 residues pruned to eliminate duplicates Z: 26 22.445 2.018 0.415 0.631 0.960 0.760 CA 1.447 26 residues pruned to eliminate duplicates Z: 27 20.676 1.985 0.481 0.550 0.923 0.731 CA 1.424 27 residues pruned to eliminate duplicates Z: 21 22.079 2.149 0.327 0.658 0.950 0.800 CB 1.573 21 residues pruned to eliminate duplicates Z: 26 25.582 2.085 0.372 0.658 1.000 0.760 CA 1.545 26 residues pruned to eliminate duplicates Z: 14 11.826 2.073 0.190 0.430 0.923 0.615 CA 1.548 14 residues pruned to eliminate duplicates Z: 29 23.783 1.978 0.465 0.596 0.929 0.750 CB 1.524 29 residues pruned to eliminate duplicates Z: 21 14.750 1.805 0.565 0.338 1.000 0.600 CB 1.393 21 residues pruned to eliminate duplicates Z: 24 26.204 2.171 0.547 0.613 1.000 0.739 CB 1.463 24 residues pruned to eliminate duplicates Z: 14 18.469 2.076 0.264 0.942 1.000 1.000 CB 1.354 14 residues pruned to eliminate duplicates Z: 26 16.004 1.938 0.386 0.409 0.880 0.560 CA 1.489 26 residues pruned to eliminate duplicates Z: 25 26.625 2.122 0.703 0.580 0.958 0.708 CB 1.453 28 residues pruned to eliminate duplicates Z: 15 24.764 2.030 0.696 0.915 0.929 0.929 CB 1.464 13 residues pruned to eliminate duplicates Z: 14 28.657 2.101 0.930 0.902 1.000 0.615 CB 1.398 15 residues pruned to eliminate duplicates Z: 14 26.602 2.068 0.826 0.923 1.000 1.000 CB 1.373 14 residues pruned to eliminate duplicates Z: 21 27.175 2.207 0.752 0.635 0.950 0.700 CB 1.457 21 residues pruned to eliminate duplicates Z: 26 21.737 2.043 0.520 0.576 0.920 0.640 CB 1.414 26 residues pruned to eliminate duplicates Z: 25 27.489 2.091 0.705 0.612 1.000 0.583 CB 1.416 25 residues pruned to eliminate duplicates Z: 24 25.600 2.143 0.668 0.631 1.000 0.739 CB 1.321 24 residues pruned to eliminate duplicates Z: 14 26.652 2.100 0.997 0.915 1.000 0.692 CB 1.246 14 residues pruned to eliminate duplicates Z: 26 26.140 2.001 0.840 0.602 0.920 0.480 CB 1.400 26 residues pruned to eliminate duplicates Z: 26 25.236 2.053 0.595 0.585 0.960 0.720 CB 1.480 26 residues pruned to eliminate duplicates Z: 7 4.300 1.407 0.778 0.553 0.667 0.333 O 0.999 7 residues pruned to eliminate duplicates Z: 6 9.768 1.661 0.539 0.870 1.000 0.400 CA 1.248 6 residues pruned to eliminate duplicates Z: 19 18.927 1.659 0.642 0.846 0.944 0.556 CA 1.289 19 residues pruned to eliminate duplicates Z: 13 13.174 1.702 0.478 0.822 0.917 0.583 CB 1.248 13 residues pruned to eliminate duplicates Z: 16 23.672 1.760 0.740 0.942 1.000 0.933 CB 1.384 17 residues pruned to eliminate duplicates Z: 20 19.420 1.661 0.694 0.850 0.947 0.632 CA 1.239 20 residues pruned to eliminate duplicates Z: 16 21.555 1.779 0.675 0.925 0.867 0.600 CA 1.512 16 residues pruned to eliminate duplicates Z: 18 19.202 1.668 0.573 0.880 1.000 0.647 CB 1.286 18 residues pruned to eliminate duplicates Z: 14 12.397 1.772 0.368 0.762 0.923 0.769 CB 1.217 14 residues pruned to eliminate duplicates Z: 10 10.810 1.740 0.448 0.686 0.889 0.778 CB 1.357 10 residues pruned to eliminate duplicates Z: 17 16.560 1.788 0.426 0.839 0.938 0.688 CB 1.293 17 residues pruned to eliminate duplicates Z: 17 16.181 1.752 0.587 0.763 0.938 0.688 CB 1.229 17 residues pruned to eliminate duplicates Z: 17 16.526 1.761 0.474 0.811 0.938 0.500 CB 1.294 17 residues pruned to eliminate duplicates Z: 7 12.619 1.990 0.680 0.842 1.000 0.833 CB 1.148 7 residues pruned to eliminate duplicates Z: 7 15.487 1.982 1.026 0.860 1.000 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 17 22.503 1.795 0.644 0.919 1.000 0.750 CB 1.344 17 residues pruned to eliminate duplicates Z: 16 18.534 1.965 0.580 0.679 0.933 0.733 CB 1.401 16 residues pruned to eliminate duplicates Z: 18 17.474 1.902 0.722 0.551 0.882 0.588 CB 1.396 19 residues pruned to eliminate duplicates Z: 16 16.342 1.885 0.526 0.696 0.867 0.667 CB 1.415 16 residues pruned to eliminate duplicates Z: 15 19.338 2.005 0.701 0.586 0.929 0.571 CB 1.503 15 residues pruned to eliminate duplicates Z: 24 20.207 1.954 0.594 0.607 0.913 0.565 CB 1.338 24 residues pruned to eliminate duplicates Z: 15 18.311 1.995 0.607 0.590 1.000 0.643 CB 1.400 15 residues pruned to eliminate duplicates Z: 14 20.804 1.995 0.660 0.638 1.000 0.769 CB 1.531 14 residues pruned to eliminate duplicates Z: 38 19.319 1.894 0.336 0.506 0.919 0.568 CB 1.359 38 residues pruned to eliminate duplicates Z: 14 13.554 1.985 0.494 0.741 0.846 0.615 CB 1.207 14 residues pruned to eliminate duplicates Z: 19 18.452 2.012 0.489 0.649 0.889 0.611 CB 1.422 19 residues pruned to eliminate duplicates Z: 29 20.630 1.904 0.644 0.564 0.893 0.500 CB 1.311 29 residues pruned to eliminate duplicates Z: 28 17.609 1.902 0.533 0.535 0.852 0.370 CB 1.317 28 residues pruned to eliminate duplicates Z: 28 20.704 1.914 0.704 0.532 0.889 0.481 CB 1.332 28 residues pruned to eliminate duplicates Z: 27 19.388 1.913 0.569 0.576 0.846 0.538 CB 1.391 27 residues pruned to eliminate duplicates Z: 21 10.784 1.877 0.458 0.381 0.750 0.400 CB 1.334 21 residues pruned to eliminate duplicates Z: 24 7.656 1.748 0.259 0.274 0.783 0.435 CB 1.197 24 residues pruned to eliminate duplicates Z: 11 8.343 1.891 0.416 0.337 0.900 0.400 CA 1.308 11 residues pruned to eliminate duplicates Z: 10 6.272 1.864 0.177 0.389 0.889 0.556 CA 1.205 10 residues pruned to eliminate duplicates Z: 27 21.153 1.939 0.519 0.605 0.885 0.615 CB 1.441 27 residues pruned to eliminate duplicates Z: 11 5.792 1.842 0.105 0.278 0.900 0.400 CA 1.286 11 residues pruned to eliminate duplicates Z: 14 4.230 1.772 0.154 0.229 0.769 0.308 CB 1.023 14 residues pruned to eliminate duplicates Z: 31 20.960 1.836 0.552 0.536 0.933 0.500 CB 1.389 31 residues pruned to eliminate duplicates Z: 30 10.866 1.772 0.261 0.275 0.897 0.379 CB 1.300 30 residues pruned to eliminate duplicates Z: 15 4.343 1.751 0.220 0.203 0.643 0.429 CB 1.202 15 residues pruned to eliminate duplicates 7 1.894 1.595 0.027 0.254 0.667 0.333 CB 0.940 ? Z: 18 6.217 1.740 0.183 0.288 0.824 0.353 CB 1.128 18 residues pruned to eliminate duplicates Z: 9 5.226 1.834 0.247 0.323 0.750 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 18 9.566 1.755 0.274 0.417 0.941 0.471 CB 1.202 18 residues pruned to eliminate duplicates Z: 19 9.990 1.702 0.262 0.431 0.944 0.500 CA 1.247 19 residues pruned to eliminate duplicates Z: 21 8.058 1.719 0.424 0.356 0.750 0.450 CB 1.147 21 residues pruned to eliminate duplicates Z: 15 6.661 1.722 0.255 0.307 0.857 0.714 CB 1.192 15 residues pruned to eliminate duplicates Z: 28 10.077 1.779 0.189 0.378 0.852 0.556 CB 1.226 28 residues pruned to eliminate duplicates Z: 12 7.807 1.772 0.320 0.481 0.909 0.727 CB 1.128 12 residues pruned to eliminate duplicates Z: 21 9.632 1.589 0.297 0.450 0.950 0.550 CB 1.158 21 residues pruned to eliminate duplicates Z: 15 10.875 1.741 0.288 0.530 0.929 0.643 CA 1.356 15 residues pruned to eliminate duplicates Z: 16 12.776 1.766 0.383 0.552 1.000 0.867 CB 1.284 16 residues pruned to eliminate duplicates Z: 18 10.845 1.753 0.417 0.447 0.824 0.647 CB 1.358 18 residues pruned to eliminate duplicates Z: 18 10.768 1.775 0.331 0.448 0.882 0.353 CB 1.321 18 residues pruned to eliminate duplicates Z: 22 11.427 1.775 0.390 0.453 0.810 0.571 CB 1.310 16 residues pruned to eliminate duplicates Z: 8 5.020 1.701 0.207 0.545 0.714 0.571 CA 1.238 8 residues pruned to eliminate duplicates Z: 24 11.485 1.741 0.280 0.426 0.870 0.609 CB 1.334 23 residues pruned to eliminate duplicates Z: 6 2.951 1.472 1.025 0.282 0.800 0.200 CB 0.707 6 residues pruned to eliminate duplicates Z: 6 8.725 1.761 0.727 0.345 1.000 0.400 CA 1.518 6 residues pruned to eliminate duplicates Z: 6 3.946 1.581 0.612 0.360 0.800 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 12 8.264 1.846 0.067 0.466 0.909 0.545 CB 1.440 12 residues pruned to eliminate duplicates Z: 6 2.230 1.378 0.256 0.278 1.000 0.400 O 0.741 6 residues pruned to eliminate duplicates Z: 8 9.091 1.670 0.676 0.696 0.857 0.714 CB 1.197 9 residues pruned to eliminate duplicates 6 1.894 1.650 -0.190 0.321 0.800 0.200 CB 0.964 ? Z: 6 2.666 1.378 0.352 0.310 0.800 0.400 N 0.988 6 residues pruned to eliminate duplicates Z: 10 7.317 1.693 0.349 0.475 0.778 0.556 CB 1.409 10 residues pruned to eliminate duplicates Z: 13 8.037 1.841 0.070 0.440 0.917 0.500 CB 1.366 16 residues pruned to eliminate duplicates Z: 6 6.462 1.811 0.661 0.375 0.800 0.400 CB 1.372 7 residues pruned to eliminate duplicates Z: 6 9.587 2.235 0.376 0.459 1.000 0.800 CA 1.454 6 residues pruned to eliminate duplicates Z: 10 4.605 1.471 0.371 0.445 0.889 0.556 CA 0.906 10 residues pruned to eliminate duplicates Z: 17 13.048 1.919 0.466 0.332 0.938 0.625 CB 1.487 15 residues pruned to eliminate duplicates Z: 7 7.314 1.818 0.428 0.421 1.000 0.667 CB 1.248 9 residues pruned to eliminate duplicates Z: 6 4.171 1.709 0.052 0.395 1.000 0.800 N 1.160 Z: 11 11.548 1.847 0.365 0.580 1.000 0.800 CA 1.342 11 residues pruned to eliminate duplicates Z: 18 8.151 1.964 0.197 0.353 0.647 0.353 CB 1.524 18 residues pruned to eliminate duplicates Z: 19 9.904 1.893 0.505 0.272 0.833 0.167 CB 1.273 19 residues pruned to eliminate duplicates Z: 17 11.612 1.998 0.275 0.367 0.812 0.312 CB 1.617 17 residues pruned to eliminate duplicates Z: 20 13.204 1.917 0.303 0.545 0.789 0.368 CB 1.471 29 residues pruned to eliminate duplicates Z: 7 8.016 1.965 0.194 0.532 1.000 0.167 CA 1.351 7 residues pruned to eliminate duplicates Z: 24 17.953 1.976 0.424 0.472 0.913 0.522 CB 1.498 24 residues pruned to eliminate duplicates Z: 18 12.714 1.997 0.493 0.367 0.824 0.235 CB 1.449 18 residues pruned to eliminate duplicates Z: 21 14.673 1.970 0.457 0.533 0.800 0.400 CA 1.383 21 residues pruned to eliminate duplicates Z: 21 14.312 1.931 0.413 0.532 0.800 0.600 CB 1.421 21 residues pruned to eliminate duplicates Z: 23 14.248 1.899 0.283 0.552 0.818 0.455 CA 1.449 23 residues pruned to eliminate duplicates Z: 12 13.502 1.824 0.668 0.666 0.909 0.909 CB 1.261 12 residues pruned to eliminate duplicates Z: 25 16.596 1.963 0.515 0.479 0.792 0.500 CA 1.470 25 residues pruned to eliminate duplicates Z: 10 14.246 1.851 0.406 0.812 1.000 0.778 CA 1.391 10 residues pruned to eliminate duplicates Z: 16 8.253 1.620 0.374 0.584 0.733 0.467 N 1.204 16 residues pruned to eliminate duplicates Z: 23 19.969 1.974 0.399 0.615 0.909 0.500 CB 1.520 24 residues pruned to eliminate duplicates Z: 13 15.325 1.695 0.817 0.748 0.917 0.500 N 1.255 11 residues pruned to eliminate duplicates Z: 19 23.972 1.765 0.703 0.892 0.944 0.667 CA 1.429 19 residues pruned to eliminate duplicates Z: 37 28.199 1.939 0.472 0.753 0.944 0.833 CB 1.391 38 residues pruned to eliminate duplicates Z: 17 26.271 1.925 0.715 0.905 0.938 0.875 CB 1.510 17 residues pruned to eliminate duplicates Z: 18 22.977 1.883 0.679 0.821 0.882 0.765 CA 1.512 18 residues pruned to eliminate duplicates Z: 17 25.579 1.947 0.603 0.884 0.938 0.688 CA 1.579 17 residues pruned to eliminate duplicates Z: 13 25.512 2.059 0.683 0.854 1.000 0.833 CB 1.571 13 residues pruned to eliminate duplicates Z: 14 23.011 1.981 0.701 0.728 1.000 0.846 CB 1.543 14 residues pruned to eliminate duplicates Z: 34 35.425 2.033 0.780 0.763 0.970 0.758 CB 1.392 34 residues pruned to eliminate duplicates Z: 35 38.969 2.050 0.878 0.784 1.000 0.735 CB 1.351 35 residues pruned to eliminate duplicates Z: 14 19.900 1.955 0.665 0.793 0.923 0.846 CB 1.420 14 residues pruned to eliminate duplicates Z: 33 31.098 2.032 0.775 0.701 0.938 0.719 CB 1.354 33 residues pruned to eliminate duplicates Z: 32 33.572 2.057 0.727 0.767 1.000 0.839 CB 1.340 32 residues pruned to eliminate duplicates Z: 33 31.919 2.039 0.703 0.767 0.969 0.688 CB 1.324 33 residues pruned to eliminate duplicates Z: 14 24.749 1.956 0.937 0.784 1.000 0.615 CB 1.412 14 residues pruned to eliminate duplicates Z: 33 30.626 1.986 0.770 0.773 0.906 0.562 CB 1.336 33 residues pruned to eliminate duplicates Z: 32 31.148 2.025 0.790 0.747 0.903 0.710 CB 1.370 32 residues pruned to eliminate duplicates Z: 32 35.721 2.050 0.856 0.757 0.968 0.742 CB 1.387 32 residues pruned to eliminate duplicates Z: 33 33.569 2.031 0.639 0.774 1.000 0.750 CB 1.399 33 residues pruned to eliminate duplicates Z: 33 34.366 2.044 0.679 0.775 0.969 0.719 CB 1.432 33 residues pruned to eliminate duplicates Z: 34 32.695 1.989 0.710 0.782 0.939 0.697 CB 1.390 34 residues pruned to eliminate duplicates Z: 18 21.983 2.081 0.496 0.843 0.941 0.824 CB 1.355 18 residues pruned to eliminate duplicates Z: 20 16.179 1.965 0.379 0.777 0.895 0.684 CB 1.198 20 residues pruned to eliminate duplicates Z: 35 34.708 2.021 0.950 0.748 0.882 0.618 CB 1.371 35 residues pruned to eliminate duplicates Z: 39 40.405 2.013 0.964 0.832 0.895 0.632 CB 1.391 39 residues pruned to eliminate duplicates Z: 22 27.559 2.063 0.984 0.839 0.810 0.524 CB 1.356 22 residues pruned to eliminate duplicates Z: 26 31.479 1.965 1.122 0.798 0.840 0.520 CB 1.385 26 residues pruned to eliminate duplicates Z: 22 35.232 2.090 1.174 0.814 0.952 0.476 CB 1.352 22 residues pruned to eliminate duplicates Z: 25 27.129 1.944 1.083 0.796 0.833 0.500 CB 1.267 25 residues pruned to eliminate duplicates Z: 35 39.477 2.036 1.007 0.781 0.971 0.529 CB 1.333 35 residues pruned to eliminate duplicates Z: 15 22.101 2.141 1.209 0.787 0.714 0.357 CB 1.358 15 residues pruned to eliminate duplicates Z: 16 28.502 2.079 1.328 0.780 0.867 0.333 CA 1.371 16 residues pruned to eliminate duplicates Z: 22 28.432 1.991 0.976 0.628 0.952 0.381 CB 1.468 36 residues pruned to eliminate duplicates Z: 13 7.365 1.715 0.264 0.426 0.833 0.500 CA 1.270 13 residues pruned to eliminate duplicates Z: 51 34.988 1.980 0.735 0.620 0.900 0.460 CB 1.428 51 residues pruned to eliminate duplicates Z: 17 13.060 1.931 0.327 0.486 0.875 0.500 CB 1.476 17 residues pruned to eliminate duplicates Z: 9 5.052 1.593 0.206 0.426 0.875 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 52 27.661 1.970 0.613 0.517 0.882 0.451 CB 1.359 52 residues pruned to eliminate duplicates Z: 17 5.324 1.758 0.367 0.257 0.562 0.250 CB 1.302 17 residues pruned to eliminate duplicates Z: 18 14.384 1.936 0.647 0.409 0.824 0.471 CB 1.461 18 residues pruned to eliminate duplicates Z: 18 13.259 1.971 0.642 0.384 0.824 0.471 CB 1.365 18 residues pruned to eliminate duplicates Z: 24 12.913 1.869 0.536 0.372 0.826 0.522 CB 1.302 24 residues pruned to eliminate duplicates Z: 12 12.048 2.095 0.563 0.440 0.909 0.364 CB 1.298 12 residues pruned to eliminate duplicates Z: 19 12.466 1.860 0.867 0.389 0.833 0.667 CB 1.141 19 residues pruned to eliminate duplicates Z: 10 18.691 2.135 0.710 0.587 1.000 0.333 CB 1.570 10 residues pruned to eliminate duplicates Z: 20 12.358 1.932 0.670 0.433 0.789 0.474 CB 1.193 20 residues pruned to eliminate duplicates Z: 13 14.226 2.024 0.874 0.536 0.833 0.417 CB 1.254 13 residues pruned to eliminate duplicates Z: 12 16.351 2.030 1.044 0.498 0.909 0.545 CB 1.310 12 residues pruned to eliminate duplicates Z: 28 14.655 1.874 0.511 0.493 0.889 0.519 CB 1.129 28 residues pruned to eliminate duplicates Z: 21 19.569 1.985 0.600 0.592 0.900 0.700 CB 1.402 21 residues pruned to eliminate duplicates Z: 20 17.893 2.006 0.453 0.616 0.947 0.789 CB 1.331 20 residues pruned to eliminate duplicates Z: 21 17.393 2.008 0.579 0.553 0.900 0.750 CB 1.294 21 residues pruned to eliminate duplicates Z: 49 33.208 1.938 0.740 0.657 0.958 0.521 CB 1.282 49 residues pruned to eliminate duplicates Z: 10 12.186 1.935 0.606 0.749 0.889 0.778 CA 1.177 10 residues pruned to eliminate duplicates Z: 18 24.393 1.960 0.727 0.853 1.000 0.765 CB 1.293 18 residues pruned to eliminate duplicates Z: 8 15.765 2.050 0.693 0.765 1.000 0.571 CB 1.358 8 residues pruned to eliminate duplicates Z: 9 11.583 2.064 0.768 0.674 0.875 0.750 CB 1.092 9 residues pruned to eliminate duplicates Z: 18 24.643 1.996 0.961 0.800 0.941 0.824 CB 1.248 18 residues pruned to eliminate duplicates Z: 19 26.559 2.006 0.814 0.805 0.944 0.722 CB 1.395 19 residues pruned to eliminate duplicates Z: 20 25.148 1.977 0.843 0.751 0.895 0.579 CB 1.415 20 residues pruned to eliminate duplicates Z: 22 21.245 1.907 0.855 0.699 0.857 0.571 CB 1.275 17 residues pruned to eliminate duplicates Z: 18 26.001 1.978 0.801 0.853 0.941 0.529 CB 1.390 18 residues pruned to eliminate duplicates Z: 19 24.014 1.997 0.652 0.760 1.000 0.722 CB 1.362 19 residues pruned to eliminate duplicates Z: 20 22.355 1.995 0.548 0.793 0.895 0.737 CB 1.435 20 residues pruned to eliminate duplicates Z: 18 26.207 2.016 0.931 0.806 0.941 0.706 CB 1.328 18 residues pruned to eliminate duplicates Z: 20 23.883 1.924 1.031 0.685 0.895 0.737 CB 1.323 21 residues pruned to eliminate duplicates Z: 17 27.718 2.039 0.753 0.875 1.000 0.750 CB 1.410 17 residues pruned to eliminate duplicates Z: 17 27.483 2.037 0.749 0.851 1.000 0.750 CB 1.428 17 residues pruned to eliminate duplicates Z: 19 24.975 1.975 0.782 0.792 0.889 0.611 CB 1.457 19 residues pruned to eliminate duplicates Z: 23 22.627 2.035 0.740 0.695 0.864 0.591 CB 1.320 26 residues pruned to eliminate duplicates Z: 7 5.956 2.051 0.578 0.201 0.833 0.333 CB 1.286 7 residues pruned to eliminate duplicates Z: 34 18.059 1.955 0.685 0.512 0.879 0.545 CB 1.073 34 residues pruned to eliminate duplicates Z: 23 17.936 2.022 0.519 0.659 0.818 0.636 CB 1.314 23 residues pruned to eliminate duplicates Z: 8 4.218 2.120 0.382 0.174 0.571 0.571 CB 1.413 8 residues pruned to eliminate duplicates Z: 26 19.917 2.002 0.583 0.605 0.880 0.560 CB 1.293 26 residues pruned to eliminate duplicates Z: 25 23.050 2.017 0.778 0.612 0.917 0.500 CB 1.288 25 residues pruned to eliminate duplicates Z: 25 17.956 1.988 0.628 0.578 0.833 0.375 CB 1.261 25 residues pruned to eliminate duplicates Z: 20 10.180 1.853 0.270 0.482 0.842 0.526 CB 1.201 20 residues pruned to eliminate duplicates Z: 27 14.751 1.960 0.364 0.537 0.846 0.615 CB 1.233 26 residues pruned to eliminate duplicates Z: 16 15.560 1.913 0.550 0.701 0.867 0.733 CB 1.302 16 residues pruned to eliminate duplicates Z: 22 12.790 1.891 0.289 0.498 0.952 0.667 CB 1.205 41 residues pruned to eliminate duplicates Z: 22 12.070 1.857 0.305 0.499 0.905 0.619 CB 1.202 22 residues pruned to eliminate duplicates Z: 17 11.273 1.848 0.362 0.480 0.938 0.562 CB 1.219 17 residues pruned to eliminate duplicates Z: 44 19.728 1.926 0.469 0.486 0.837 0.628 CB 1.288 44 residues pruned to eliminate duplicates Z: 17 12.449 1.886 0.439 0.439 0.938 0.375 CB 1.302 17 residues pruned to eliminate duplicates Z: 24 13.693 1.850 0.527 0.483 0.913 0.435 CB 1.126 24 residues pruned to eliminate duplicates Z: 23 15.784 1.818 0.456 0.560 1.000 0.636 CB 1.200 23 residues pruned to eliminate duplicates Z: 21 14.356 1.927 0.413 0.513 0.950 0.550 CB 1.225 21 residues pruned to eliminate duplicates Z: 19 17.369 1.941 0.561 0.580 0.944 0.611 CB 1.324 19 residues pruned to eliminate duplicates Z: 19 14.933 1.920 0.380 0.565 0.944 0.611 CB 1.321 19 residues pruned to eliminate duplicates Z: 20 15.335 1.891 0.486 0.564 0.947 0.684 CB 1.242 20 residues pruned to eliminate duplicates Z: 21 16.053 1.810 0.452 0.548 1.000 0.500 CB 1.303 21 residues pruned to eliminate duplicates Z: 22 15.485 1.858 0.442 0.534 1.000 0.667 CB 1.220 22 residues pruned to eliminate duplicates Z: 36 15.377 1.807 0.443 0.423 0.886 0.629 CB 1.220 36 residues pruned to eliminate duplicates Z: 21 12.961 1.893 0.362 0.517 0.900 0.700 CB 1.227 21 residues pruned to eliminate duplicates Z: 13 6.129 1.667 0.503 0.368 0.750 0.417 N 1.085 13 residues pruned to eliminate duplicates Z: 7 5.261 1.545 0.331 0.586 0.833 0.333 CB 1.154 Z: 22 20.964 1.834 0.589 0.811 1.000 0.714 CB 1.198 22 residues pruned to eliminate duplicates Z: 18 17.361 1.922 0.528 0.705 0.941 0.706 CA 1.264 25 residues pruned to eliminate duplicates Z: 21 19.047 1.820 0.580 0.665 0.950 0.650 CA 1.338 21 residues pruned to eliminate duplicates Z: 17 15.778 1.912 0.327 0.752 0.938 0.688 CA 1.325 17 residues pruned to eliminate duplicates Z: 26 16.964 1.853 0.457 0.574 0.920 0.640 CB 1.272 26 residues pruned to eliminate duplicates Z: 40 23.078 1.899 0.582 0.585 0.872 0.615 CB 1.300 40 residues pruned to eliminate duplicates Z: 18 20.611 1.902 0.779 0.716 0.882 0.706 CB 1.376 18 residues pruned to eliminate duplicates Z: 22 18.085 1.776 0.709 0.655 0.905 0.714 CB 1.245 22 residues pruned to eliminate duplicates Z: 18 23.246 1.905 0.911 0.724 0.941 0.765 CA 1.344 18 residues pruned to eliminate duplicates Z: 19 16.178 1.842 0.795 0.639 0.778 0.556 CA 1.301 19 residues pruned to eliminate duplicates Z: 18 21.187 1.895 0.786 0.710 0.941 0.471 CB 1.333 18 residues pruned to eliminate duplicates Z: 36 25.123 1.911 0.600 0.559 0.914 0.486 CA 1.435 31 residues pruned to eliminate duplicates Z: 17 29.176 1.960 1.254 0.933 1.000 0.750 CB 1.152 17 residues pruned to eliminate duplicates Z: 22 27.068 1.850 1.003 0.836 1.000 0.429 CB 1.193 22 residues pruned to eliminate duplicates Z: 33 28.999 2.013 0.845 0.681 0.938 0.531 CB 1.246 33 residues pruned to eliminate duplicates Z: 52 26.754 1.914 0.671 0.599 0.922 0.471 CB 1.156 52 residues pruned to eliminate duplicates Z: 34 24.909 1.948 0.744 0.664 0.909 0.576 CB 1.207 34 residues pruned to eliminate duplicates Z: 48 24.520 1.906 0.614 0.572 0.872 0.553 CB 1.243 48 residues pruned to eliminate duplicates Z: 37 21.177 1.959 0.518 0.549 0.917 0.667 CB 1.234 37 residues pruned to eliminate duplicates Z: 31 16.731 1.948 0.511 0.581 0.833 0.500 CB 1.152 31 residues pruned to eliminate duplicates Z: 34 24.878 1.977 0.754 0.676 0.879 0.545 CB 1.208 34 residues pruned to eliminate duplicates Z: 36 18.153 1.904 0.555 0.506 0.914 0.514 CB 1.127 36 residues pruned to eliminate duplicates Z: 16 11.617 2.127 0.481 0.445 0.867 0.533 CB 1.162 16 residues pruned to eliminate duplicates Z: 32 23.260 1.982 0.733 0.557 0.903 0.516 CB 1.273 32 residues pruned to eliminate duplicates Z: 46 32.669 1.963 0.733 0.700 0.933 0.533 CB 1.278 46 residues pruned to eliminate duplicates Z: 40 22.485 1.930 0.662 0.526 0.897 0.564 CB 1.219 40 residues pruned to eliminate duplicates Z: 34 24.113 1.922 0.714 0.612 0.909 0.455 CB 1.260 34 residues pruned to eliminate duplicates Z: 29 22.226 2.035 0.460 0.605 0.929 0.643 CB 1.378 29 residues pruned to eliminate duplicates Z: 29 20.600 1.974 0.596 0.571 0.929 0.357 CB 1.242 29 residues pruned to eliminate duplicates Z: 47 33.087 1.957 0.727 0.670 0.935 0.370 CB 1.319 47 residues pruned to eliminate duplicates Z: 26 15.471 2.010 0.348 0.574 0.840 0.680 CB 1.266 26 residues pruned to eliminate duplicates Z: 39 19.562 1.880 0.488 0.571 0.921 0.500 CB 1.150 39 residues pruned to eliminate duplicates Z: 39 25.983 1.963 0.738 0.587 0.895 0.447 CB 1.271 39 residues pruned to eliminate duplicates Z: 15 16.007 1.866 0.744 0.679 0.857 0.429 CA 1.301 15 residues pruned to eliminate duplicates Z: 39 19.506 1.877 0.483 0.567 0.895 0.474 CB 1.191 39 residues pruned to eliminate duplicates Z: 29 18.167 1.972 0.493 0.585 0.893 0.571 CB 1.203 29 residues pruned to eliminate duplicates Z: 48 27.719 1.943 0.598 0.586 0.936 0.574 CB 1.281 48 residues pruned to eliminate duplicates Z: 40 31.468 1.969 0.829 0.648 0.923 0.487 CB 1.321 40 residues pruned to eliminate duplicates Z: 15 23.335 1.872 0.918 0.774 0.929 0.643 CA 1.468 15 residues pruned to eliminate duplicates Z: 50 33.444 1.958 0.731 0.664 0.939 0.571 CB 1.290 50 residues pruned to eliminate duplicates Z: 47 24.476 1.928 0.535 0.650 0.870 0.565 CB 1.220 47 residues pruned to eliminate duplicates Z: 46 24.098 1.923 0.562 0.602 0.889 0.578 CB 1.221 46 residues pruned to eliminate duplicates Z: 50 31.841 1.937 0.676 0.685 0.878 0.592 CB 1.348 50 residues pruned to eliminate duplicates Z: 50 30.774 1.913 0.728 0.662 0.898 0.469 CB 1.275 50 residues pruned to eliminate duplicates Z: 55 31.203 1.919 0.721 0.653 0.889 0.407 CB 1.255 55 residues pruned to eliminate duplicates Z: 66 28.418 1.861 0.585 0.558 0.892 0.477 CB 1.266 66 residues pruned to eliminate duplicates Z: 38 20.586 1.902 0.538 0.571 0.892 0.405 CB 1.211 33 residues pruned to eliminate duplicates Z: 8 7.447 1.581 0.273 0.742 1.000 0.571 CB 1.126 Z: 8 5.674 1.620 0.244 0.714 0.857 0.571 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 6.766 1.655 0.412 0.734 0.857 0.429 CB 1.035 8 residues pruned to eliminate duplicates Z: 8 6.865 1.667 0.534 0.696 0.857 0.429 CB 0.989 8 residues pruned to eliminate duplicates Z: 13 8.785 1.694 0.355 0.579 0.917 0.583 CB 1.117 14 residues pruned to eliminate duplicates Z: 9 8.480 1.531 0.599 0.671 1.000 0.500 CB 1.046 9 residues pruned to eliminate duplicates Z: 11 7.504 1.641 0.474 0.470 0.800 0.400 CB 1.264 7 residues pruned to eliminate duplicates Z: 9 7.886 1.670 0.457 0.618 1.000 0.625 CB 1.024 9 residues pruned to eliminate duplicates Z: 10 5.972 1.604 0.328 0.603 0.667 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 9 10.776 1.677 0.645 0.834 1.000 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 10 7.709 1.616 0.415 0.692 1.000 0.667 CA 0.943 10 residues pruned to eliminate duplicates Z: 7 11.378 1.752 0.564 0.859 1.000 0.833 CB 1.248 7 residues pruned to eliminate duplicates Z: 15 11.007 1.536 0.692 0.608 0.857 0.500 CA 1.191 10 residues pruned to eliminate duplicates Z: 9 14.286 1.786 0.889 0.833 1.000 0.750 CA 1.123 14 residues pruned to eliminate duplicates Z: 10 13.732 1.741 0.755 0.874 1.000 0.778 CA 1.090 10 residues pruned to eliminate duplicates Z: 10 13.394 1.684 0.793 0.870 1.000 1.000 CA 1.079 10 residues pruned to eliminate duplicates Z: 8 10.634 1.785 0.912 0.713 0.857 0.857 CA 1.133 8 residues pruned to eliminate duplicates Z: 9 11.375 1.750 0.857 0.883 1.000 0.750 CA 0.895 9 residues pruned to eliminate duplicates Z: 12 8.100 1.815 0.189 0.540 0.818 0.364 CB 1.329 12 residues pruned to eliminate duplicates Z: 14 7.954 1.790 0.277 0.491 0.769 0.308 CB 1.266 14 residues pruned to eliminate duplicates Z: 11 8.313 1.819 0.161 0.567 1.000 0.500 CB 1.167 13 residues pruned to eliminate duplicates Z: 6 7.950 1.822 0.340 0.686 1.000 0.800 CA 1.229 6 residues pruned to eliminate duplicates Z: 30 28.328 1.989 0.595 0.603 0.966 0.793 CA 1.557 30 residues pruned to eliminate duplicates Z: 29 28.317 2.001 0.640 0.618 0.964 0.786 CA 1.512 29 residues pruned to eliminate duplicates Z: 18 9.758 1.733 0.489 0.304 0.882 0.471 CB 1.293 18 residues pruned to eliminate duplicates Z: 26 16.539 1.805 0.504 0.399 0.960 0.600 CA 1.411 26 residues pruned to eliminate duplicates Z: 27 27.381 2.000 0.637 0.576 0.962 0.808 CA 1.584 27 residues pruned to eliminate duplicates Z: 31 26.427 1.971 0.553 0.571 0.967 0.700 CA 1.523 31 residues pruned to eliminate duplicates Z: 29 26.468 2.012 0.500 0.618 1.000 0.750 CA 1.483 29 residues pruned to eliminate duplicates Z: 29 28.672 1.999 0.601 0.639 0.964 0.786 CA 1.542 29 residues pruned to eliminate duplicates Z: 31 24.081 1.950 0.440 0.625 0.933 0.767 CA 1.491 31 residues pruned to eliminate duplicates Z: 28 20.652 1.864 0.648 0.485 0.963 0.778 CA 1.364 28 residues pruned to eliminate duplicates Z: 37 22.891 1.915 0.454 0.579 0.889 0.722 CA 1.429 37 residues pruned to eliminate duplicates Z: 32 27.110 1.946 0.569 0.542 0.968 0.677 CA 1.581 32 residues pruned to eliminate duplicates Z: 30 26.417 1.987 0.501 0.589 0.931 0.793 CA 1.622 30 residues pruned to eliminate duplicates Z: 26 30.587 2.055 0.694 0.625 1.000 0.800 CA 1.562 26 residues pruned to eliminate duplicates Z: 27 27.383 2.017 0.606 0.621 0.962 0.577 CA 1.538 27 residues pruned to eliminate duplicates Z: 31 28.238 1.918 0.625 0.612 0.967 0.667 CB 1.538 31 residues pruned to eliminate duplicates Z: 30 29.049 1.938 0.528 0.627 1.000 0.552 CB 1.617 30 residues pruned to eliminate duplicates Z: 28 29.969 1.954 0.658 0.628 1.000 0.778 CA 1.578 28 residues pruned to eliminate duplicates Z: 41 25.492 1.897 0.541 0.566 0.900 0.525 CB 1.436 41 residues pruned to eliminate duplicates Z: 16 25.629 1.948 0.948 0.728 0.933 0.467 CA 1.522 16 residues pruned to eliminate duplicates Z: 45 26.348 1.887 0.611 0.538 0.932 0.455 CB 1.351 39 residues pruned to eliminate duplicates Z: 15 33.787 2.089 0.949 0.910 1.000 0.857 CA 1.572 15 residues pruned to eliminate duplicates Z: 6 4.306 1.778 0.453 0.424 0.600 0.400 CB 1.345 Z: 17 6.175 1.901 0.347 0.307 0.688 0.438 CB 1.087 32 residues pruned to eliminate duplicates Z: 6 4.999 1.534 0.476 0.291 1.000 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 8 6.001 1.940 0.329 0.431 0.857 0.286 CB 1.102 8 residues pruned to eliminate duplicates Z: 15 5.975 1.843 0.273 0.375 0.714 0.429 CB 1.090 15 residues pruned to eliminate duplicates Z: 18 6.528 1.852 0.244 0.378 0.765 0.412 CB 1.024 18 residues pruned to eliminate duplicates Z: 14 5.927 1.859 0.317 0.348 0.692 0.462 CB 1.143 14 residues pruned to eliminate duplicates Z: 16 7.773 1.885 0.392 0.379 0.800 0.533 CB 1.088 16 residues pruned to eliminate duplicates Z: 15 6.760 1.892 0.274 0.383 0.786 0.429 CB 1.081 15 residues pruned to eliminate duplicates Z: 11 8.716 2.017 0.259 0.543 0.900 0.300 CB 1.156 11 residues pruned to eliminate duplicates Z: 15 8.561 1.824 0.474 0.434 0.786 0.357 CB 1.160 15 residues pruned to eliminate duplicates Z: 53 23.089 1.953 0.373 0.478 0.885 0.558 CB 1.381 53 residues pruned to eliminate duplicates Z: 7 7.227 1.821 0.349 0.372 1.000 0.167 N 1.377 7 residues pruned to eliminate duplicates Z: 52 18.440 1.889 0.196 0.529 0.863 0.490 CB 1.287 52 residues pruned to eliminate duplicates Z: 33 14.059 1.793 0.406 0.459 0.781 0.469 CB 1.315 33 residues pruned to eliminate duplicates Z: 38 23.978 2.014 0.443 0.516 0.919 0.676 CB 1.452 38 residues pruned to eliminate duplicates Z: 11 8.008 1.868 0.174 0.397 1.000 0.800 CB 1.288 11 residues pruned to eliminate duplicates Z: 31 22.613 1.929 0.537 0.510 0.967 0.600 CB 1.426 31 residues pruned to eliminate duplicates Z: 34 19.202 1.890 0.433 0.497 0.970 0.727 CB 1.277 34 residues pruned to eliminate duplicates Z: 31 20.499 1.961 0.428 0.520 0.933 0.667 CB 1.404 31 residues pruned to eliminate duplicates Z: 38 24.496 2.009 0.404 0.517 0.973 0.568 CB 1.444 38 residues pruned to eliminate duplicates Z: 44 23.198 1.930 0.431 0.518 0.930 0.628 CB 1.352 44 residues pruned to eliminate duplicates Z: 30 22.057 1.962 0.446 0.560 0.966 0.655 CB 1.410 30 residues pruned to eliminate duplicates Z: 30 25.216 1.991 0.483 0.584 0.966 0.690 CA 1.516 30 residues pruned to eliminate duplicates Z: 30 21.035 2.005 0.433 0.534 0.862 0.724 CA 1.526 30 residues pruned to eliminate duplicates Z: 63 24.879 1.935 0.426 0.503 0.871 0.532 CB 1.311 63 residues pruned to eliminate duplicates Z: 43 23.458 1.988 0.472 0.519 0.881 0.500 CB 1.378 43 residues pruned to eliminate duplicates Z: 29 24.605 2.009 0.596 0.559 0.929 0.607 CB 1.475 29 residues pruned to eliminate duplicates Z: 36 22.123 1.991 0.590 0.473 0.857 0.629 CB 1.416 36 residues pruned to eliminate duplicates Z: 27 23.985 2.037 0.542 0.548 0.923 0.692 CA 1.548 27 residues pruned to eliminate duplicates Z: 39 24.850 1.961 0.436 0.528 0.947 0.632 CA 1.470 39 residues pruned to eliminate duplicates Z: 32 20.397 1.924 0.433 0.543 0.935 0.581 CB 1.362 32 residues pruned to eliminate duplicates Z: 61 23.507 1.915 0.466 0.500 0.833 0.550 CB 1.298 61 residues pruned to eliminate duplicates Z: 46 22.295 1.943 0.419 0.475 0.911 0.511 CB 1.356 46 residues pruned to eliminate duplicates Z: 47 23.038 1.973 0.455 0.483 0.891 0.500 CB 1.351 47 residues pruned to eliminate duplicates Z: 43 24.314 1.988 0.527 0.539 0.905 0.548 CB 1.315 43 residues pruned to eliminate duplicates Z: 44 23.217 1.944 0.399 0.515 0.930 0.535 CB 1.378 44 residues pruned to eliminate duplicates Z: 37 24.550 1.947 0.563 0.523 0.944 0.583 CB 1.391 37 residues pruned to eliminate duplicates Z: 28 23.396 2.009 0.629 0.551 0.926 0.556 CB 1.414 28 residues pruned to eliminate duplicates Z: 54 24.092 1.964 0.428 0.508 0.887 0.604 CB 1.320 54 residues pruned to eliminate duplicates Z: 36 25.073 2.023 0.556 0.498 0.914 0.629 CB 1.475 36 residues pruned to eliminate duplicates Z: 38 24.184 1.991 0.584 0.489 0.946 0.649 CB 1.348 38 residues pruned to eliminate duplicates Z: 39 22.210 1.984 0.419 0.488 0.921 0.526 CB 1.407 39 residues pruned to eliminate duplicates Z: 18 10.728 1.801 0.347 0.429 0.882 0.412 CB 1.308 18 residues pruned to eliminate duplicates Z: 22 11.243 1.820 0.314 0.421 0.905 0.333 CB 1.232 22 residues pruned to eliminate duplicates Z: 16 10.102 1.885 0.268 0.444 0.933 0.600 CB 1.238 16 residues pruned to eliminate duplicates Z: 8 8.631 2.040 0.236 0.346 1.000 0.429 CB 1.529 8 residues pruned to eliminate duplicates Z: 15 8.838 1.920 0.142 0.463 0.857 0.429 CB 1.305 15 residues pruned to eliminate duplicates Z: 8 4.202 1.981 -0.210 0.366 0.857 0.286 CA 1.368 8 residues pruned to eliminate duplicates Z: 15 8.890 1.785 0.071 0.471 0.929 0.429 CB 1.377 15 residues pruned to eliminate duplicates Z: 12 9.904 1.852 0.339 0.535 0.909 0.545 CB 1.279 12 residues pruned to eliminate duplicates Z: 62 27.358 1.907 0.461 0.510 0.902 0.590 CB 1.380 62 residues pruned to eliminate duplicates Z: 17 10.283 1.778 0.452 0.638 0.812 0.312 CB 1.077 17 residues pruned to eliminate duplicates Z: 19 10.750 1.734 0.369 0.483 0.833 0.500 CB 1.303 19 residues pruned to eliminate duplicates Z: 17 13.476 1.905 0.249 0.570 0.938 0.250 CB 1.412 17 residues pruned to eliminate duplicates Z: 6 3.488 1.713 0.644 0.249 0.600 0.200 CB 1.233 6 residues pruned to eliminate duplicates Z: 10 3.638 1.708 0.641 0.286 0.444 0.444 CB 1.239 10 residues pruned to eliminate duplicates Z: 22 11.659 1.802 0.513 0.407 0.810 0.571 CB 1.271 19 residues pruned to eliminate duplicates Z: 10 13.884 1.683 0.872 0.754 0.889 0.778 CB 1.318 10 residues pruned to eliminate duplicates Z: 18 15.148 1.824 0.672 0.582 0.882 0.706 CB 1.261 17 residues pruned to eliminate duplicates Z: 9 14.186 1.908 0.667 0.810 1.000 0.875 CA 1.204 9 residues pruned to eliminate duplicates Z: 10 9.140 1.740 0.789 0.632 0.889 0.667 CB 0.972 10 residues pruned to eliminate duplicates Z: 12 8.931 1.827 0.630 0.421 0.818 0.545 CB 1.200 12 residues pruned to eliminate duplicates Z: 16 11.936 1.799 0.654 0.450 0.867 0.600 CB 1.258 16 residues pruned to eliminate duplicates Z: 16 16.858 1.909 0.662 0.524 0.933 0.733 CB 1.435 16 residues pruned to eliminate duplicates Z: 19 8.795 1.810 0.385 0.404 0.722 0.500 CA 1.266 19 residues pruned to eliminate duplicates Z: 28 12.186 1.710 0.477 0.363 0.889 0.519 CB 1.211 28 residues pruned to eliminate duplicates Z: 17 14.122 1.899 0.632 0.506 0.875 0.500 CB 1.294 17 residues pruned to eliminate duplicates Z: 25 12.996 1.757 0.417 0.444 0.833 0.250 CB 1.354 23 residues pruned to eliminate duplicates Z: 8 4.121 1.243 0.596 0.472 0.857 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 24 16.330 1.771 0.635 0.507 0.913 0.652 CB 1.279 25 residues pruned to eliminate duplicates Z: 6 2.615 1.428 0.289 0.406 0.800 0.200 CB 0.877 6 residues pruned to eliminate duplicates Z: 12 4.949 1.522 0.414 0.339 0.727 0.273 CB 1.136 12 residues pruned to eliminate duplicates Z: 17 15.922 1.994 0.574 0.684 0.875 0.750 CA 1.224 17 residues pruned to eliminate duplicates Z: 14 15.476 2.111 0.425 0.775 1.000 0.846 CA 1.119 14 residues pruned to eliminate duplicates Z: 13 13.537 1.952 0.862 0.629 0.917 0.833 CA 1.039 14 residues pruned to eliminate duplicates Z: 14 16.889 2.129 0.436 0.840 0.846 0.615 CA 1.351 13 residues pruned to eliminate duplicates Z: 12 27.511 2.159 1.046 0.897 1.000 0.636 CA 1.344 13 residues pruned to eliminate duplicates Z: 13 21.899 2.103 0.764 0.906 1.000 0.583 CA 1.212 14 residues pruned to eliminate duplicates Z: 11 22.339 2.190 0.836 0.891 0.900 0.400 CB 1.403 11 residues pruned to eliminate duplicates Z: 16 19.277 2.105 0.551 0.753 0.933 0.733 CA 1.304 13 residues pruned to eliminate duplicates Z: 12 32.044 2.185 1.045 0.923 1.000 0.727 CA 1.520 15 residues pruned to eliminate duplicates Z: 11 27.998 2.235 0.855 0.902 1.000 0.800 CB 1.523 11 residues pruned to eliminate duplicates Z: 15 22.595 2.107 0.726 0.736 1.000 0.643 CA 1.344 13 residues pruned to eliminate duplicates Z: 14 19.378 1.896 0.794 0.868 0.923 0.615 CA 1.251 14 residues pruned to eliminate duplicates Z: 15 22.762 2.076 0.845 0.765 0.929 0.714 CB 1.352 15 residues pruned to eliminate duplicates Z: 15 18.140 2.021 0.520 0.719 1.000 0.786 CA 1.295 15 residues pruned to eliminate duplicates 599 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 8 D: 6 E: 34 F: 37 G: 16 H: 25 I: 17 J: 51 K: 12 L: 14 M: 154 N: 18 O: 10 P: 74 Q: 89 R: 14 CC for partial structure against native data = 29.75 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.474, Connect. = 0.687 for dens.mod. cycle 1 = 0.316, Contrast = 0.540, Connect. = 0.710 for dens.mod. cycle 2 = 0.317, Contrast = 0.666, Connect. = 0.758 for dens.mod. cycle 3 = 0.317, Contrast = 0.666, Connect. = 0.759 for dens.mod. cycle 4 = 0.317, Contrast = 0.681, Connect. = 0.761 for dens.mod. cycle 5 = 0.317, Contrast = 0.681, Connect. = 0.762 for dens.mod. cycle 6 = 0.317, Contrast = 0.687, Connect. = 0.764 for dens.mod. cycle 7 = 0.317, Contrast = 0.688, Connect. = 0.766 for dens.mod. cycle 8 = 0.317, Contrast = 0.690, Connect. = 0.767 for dens.mod. cycle 9 = 0.317, Contrast = 0.690, Connect. = 0.767 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.76 - 3.78 - 3.30 - 3.00 - 2.78 - 2.62 - 2.49 - 2.38 - 2.29 - 2.21 0.739 0.757 0.733 0.697 0.652 0.618 0.558 0.503 0.442 0.403 0.866 0.898 0.886 0.853 0.793 0.734 0.655 0.581 0.507 0.456 N 4668 4654 4674 4638 4800 4584 4621 4741 4573 4540 Estimated mean FOM = 0.611 Pseudo-free CC = 60.49 % Best trace (cycle 1 with CC 32.20%) was saved as ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 6.4 - FFTs and peak-searches 14.1 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1048.6 - Tripeptide search 7363.3 - Chain tracing 0.0 - NCS analysis 53.5 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:46:41 Total time: 8487.14 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 142.24 Used memory is bytes: 25117536