null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:45:23 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.ins Phases from ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.phi Native data from ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.hkl Listing output to ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.lst Phases output to ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.phs Poly-Ala trace output to ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 23674 Reflections read from file ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.phi 23674 Reflections read from file ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.hkl 23674 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000288h^2 -0.000345k^2 +0.001368l^2 -0.000886kl -0.000678hl -0.000303hk 772 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 73 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.735 = 0.300, Contrast = 0.289, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.394, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.464, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.482, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.491, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.498, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.503, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.507, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.510, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.512, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2291 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 424 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 30.073 1.901 0.814 0.677 0.943 0.686 CA 1.328 B: 18 28.921 2.063 0.932 0.932 0.882 0.588 CA 1.393 C: 19 31.383 2.016 0.712 0.936 1.000 0.556 CB 1.493 D: 21 23.307 1.904 0.389 0.898 1.000 0.950 CA 1.409 21 residues pruned to eliminate duplicates E: 37 39.595 2.026 0.951 0.704 0.944 0.778 CB 1.467 19 residues pruned to eliminate duplicates F: 21 25.492 1.933 1.055 0.837 0.850 0.350 CA 1.263 20 residues pruned to eliminate duplicates G: 36 36.918 2.025 0.837 0.724 0.943 0.657 CB 1.455 36 residues pruned to eliminate duplicates H: 20 32.141 1.975 0.929 0.909 0.947 0.579 CA 1.450 20 residues pruned to eliminate duplicates I: 20 23.234 1.969 0.375 0.899 1.000 0.737 CA 1.407 20 residues pruned to eliminate duplicates J: 19 27.611 1.954 0.710 0.918 1.000 0.722 CB 1.374 19 residues pruned to eliminate duplicates K: 40 33.642 1.871 0.802 0.691 0.974 0.667 CA 1.377 35 residues pruned to eliminate duplicates L: 11 12.047 1.840 0.933 0.542 0.800 0.500 CA 1.285 M: 11 4.945 1.644 0.464 0.293 0.800 0.600 CA 1.024 N: 14 14.305 1.895 0.353 0.945 1.000 1.000 CA 1.071 14 residues pruned to eliminate duplicates O: 19 26.622 2.019 0.990 0.873 0.944 0.556 CA 1.204 19 residues pruned to eliminate duplicates P: 14 20.197 1.969 1.139 0.842 0.846 0.692 CA 1.171 Q: 37 25.481 1.906 1.005 0.568 0.889 0.528 CB 1.171 23 residues pruned to eliminate duplicates R: 43 27.956 1.863 0.657 0.617 0.952 0.667 CB 1.314 43 residues pruned to eliminate duplicates S: 10 13.266 1.927 0.997 0.854 0.889 0.444 CA 0.955 T: 12 16.316 1.878 0.802 0.895 1.000 0.818 CA 1.042 10 residues pruned to eliminate duplicates U: 20 24.075 1.877 0.662 0.885 0.947 0.579 CB 1.349 20 residues pruned to eliminate duplicates V: 18 30.171 2.065 0.978 0.933 0.941 0.706 CA 1.328 18 residues pruned to eliminate duplicates W: 21 23.655 1.820 0.904 0.936 1.000 0.800 CA 1.063 12 residues pruned to eliminate duplicates X: 19 15.997 1.837 0.419 0.919 1.000 0.722 CA 1.020 19 residues pruned to eliminate duplicates Y: 12 16.993 1.959 0.632 0.878 0.909 0.636 CB 1.279 Z: 15 14.148 1.809 0.414 0.940 1.000 0.929 CA 1.026 15 residues pruned to eliminate duplicates Z: 15 18.941 1.903 1.038 0.519 0.929 0.643 CB 1.379 15 residues pruned to eliminate duplicates Z: 19 29.252 2.000 0.983 0.907 0.889 0.333 CB 1.390 20 residues pruned to eliminate duplicates Z: 19 27.390 2.004 0.716 0.915 0.944 0.556 CB 1.404 19 residues pruned to eliminate duplicates Z: 18 26.290 2.007 0.795 0.901 0.882 0.588 CA 1.431 18 residues pruned to eliminate duplicates Z: 12 14.803 1.828 0.733 0.897 0.909 0.636 CB 1.109 Z: 60 36.156 1.888 0.848 0.647 0.932 0.661 CB 1.261 21 residues pruned to eliminate duplicates Z: 9 7.361 1.492 0.314 0.712 1.000 0.375 CA 1.095 Z: 6 3.694 1.430 0.440 0.677 0.800 0.600 CB 0.852 Z: 21 28.792 1.933 0.945 0.897 0.950 0.600 CA 1.290 21 residues pruned to eliminate duplicates Z: 7 12.810 1.833 1.210 0.503 0.833 0.500 CA 1.546 13 residues pruned to eliminate duplicates Z: 20 25.960 1.977 0.552 0.896 1.000 0.895 CA 1.391 20 residues pruned to eliminate duplicates Z: 12 18.704 2.017 0.757 0.922 1.000 1.000 CA 1.119 12 residues pruned to eliminate duplicates Z: 9 4.035 1.651 0.305 0.426 0.625 0.375 CB 1.145 Z: 24 26.465 1.888 1.042 0.713 0.957 0.565 CB 1.234 24 residues pruned to eliminate duplicates Z: 12 9.219 1.730 0.760 0.487 0.727 0.636 CB 1.272 Z: 7 5.676 1.657 0.377 0.880 1.000 0.833 CB 0.736 Z: 13 15.562 1.838 0.625 0.924 0.917 0.667 CA 1.153 12 residues pruned to eliminate duplicates Z: 10 9.076 1.615 1.020 0.439 0.778 0.333 CB 1.270 Z: 11 9.704 1.772 0.573 0.845 0.800 0.800 CA 1.023 11 residues pruned to eliminate duplicates Z: 14 13.474 1.782 0.614 0.937 1.000 1.000 CA 0.904 14 residues pruned to eliminate duplicates Z: 10 6.516 1.567 0.588 0.475 0.889 0.444 CB 1.007 Z: 39 33.118 1.898 0.780 0.692 0.974 0.684 CA 1.370 39 residues pruned to eliminate duplicates Z: 59 41.584 1.995 0.869 0.625 0.948 0.655 CB 1.372 50 residues pruned to eliminate duplicates Z: 43 39.245 1.974 0.944 0.629 0.952 0.762 CB 1.468 43 residues pruned to eliminate duplicates Z: 20 28.339 1.983 0.978 0.899 0.947 0.579 CA 1.250 20 residues pruned to eliminate duplicates Z: 62 39.726 1.975 0.931 0.645 0.951 0.574 CB 1.225 57 residues pruned to eliminate duplicates Z: 7 9.042 1.603 1.223 0.634 0.833 0.500 CB 1.096 Z: 6 10.001 1.838 0.930 0.604 0.800 0.600 N 1.428 6 residues pruned to eliminate duplicates Z: 7 8.306 1.657 0.547 0.836 1.000 0.833 CA 0.990 7 residues pruned to eliminate duplicates Z: 7 13.101 1.735 1.019 0.640 1.000 0.500 CA 1.339 Z: 58 40.219 1.945 0.936 0.669 0.947 0.561 CA 1.278 64 residues pruned to eliminate duplicates Z: 20 18.508 1.832 0.485 0.928 1.000 0.737 CA 1.093 20 residues pruned to eliminate duplicates Z: 7 6.013 1.683 0.332 0.492 1.000 0.667 CB 1.104 Z: 19 30.038 2.005 1.069 0.941 0.944 0.444 CA 1.254 19 residues pruned to eliminate duplicates Z: 6 3.503 1.379 0.670 0.399 0.800 0.600 C 0.945 6 residues pruned to eliminate duplicates Z: 8 5.574 1.681 0.520 0.449 0.714 0.429 CB 1.216 8 residues pruned to eliminate duplicates Z: 15 8.173 1.464 0.555 0.439 0.929 0.429 CA 1.100 15 residues pruned to eliminate duplicates Z: 13 18.734 1.949 0.973 0.902 0.917 0.583 CB 1.094 13 residues pruned to eliminate duplicates Z: 46 33.265 1.935 0.792 0.629 0.956 0.644 CA 1.326 46 residues pruned to eliminate duplicates Z: 18 24.754 1.896 0.782 0.948 1.000 0.412 CA 1.227 18 residues pruned to eliminate duplicates Z: 12 7.670 1.771 0.375 0.398 0.909 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 12 13.039 1.811 0.868 0.524 0.818 0.545 CA 1.387 Z: 20 24.103 1.936 0.873 0.881 1.000 0.579 CA 1.105 20 residues pruned to eliminate duplicates Z: 7 9.617 1.780 0.881 0.682 0.833 0.833 CA 1.190 4 residues pruned to eliminate duplicates Z: 44 42.404 1.999 1.019 0.683 0.977 0.721 CB 1.386 44 residues pruned to eliminate duplicates Z: 46 33.178 1.933 0.863 0.594 0.956 0.556 CB 1.313 46 residues pruned to eliminate duplicates Z: 12 14.612 1.954 0.626 0.887 0.909 0.545 CB 1.100 12 residues pruned to eliminate duplicates Z: 12 6.646 1.557 0.641 0.277 0.909 0.545 CB 1.110 Z: 61 38.306 1.932 0.920 0.642 0.950 0.533 CB 1.229 61 residues pruned to eliminate duplicates Z: 40 34.811 1.928 1.077 0.717 0.923 0.564 CB 1.238 37 residues pruned to eliminate duplicates Z: 10 6.668 1.571 0.934 0.507 0.778 0.556 CB 0.934 10 residues pruned to eliminate duplicates Z: 20 25.898 1.972 0.619 0.913 0.947 0.895 CA 1.390 20 residues pruned to eliminate duplicates Z: 15 12.639 1.730 0.365 0.783 1.000 0.643 CA 1.114 15 residues pruned to eliminate duplicates Z: 12 16.307 1.838 0.830 0.535 1.000 0.727 CB 1.413 20 residues pruned to eliminate duplicates Z: 48 35.728 1.940 0.885 0.657 0.936 0.702 CB 1.316 48 residues pruned to eliminate duplicates Z: 24 8.868 1.651 0.464 0.395 0.739 0.435 CB 1.157 21 residues pruned to eliminate duplicates Z: 20 30.289 1.933 0.853 0.905 0.947 0.579 CB 1.458 20 residues pruned to eliminate duplicates Z: 21 21.184 1.857 0.435 0.940 0.950 0.850 CA 1.299 21 residues pruned to eliminate duplicates Z: 13 7.900 1.739 0.737 0.317 0.750 0.583 CB 1.232 13 residues pruned to eliminate duplicates Z: 19 17.266 1.822 0.484 0.892 0.944 0.722 CA 1.145 19 residues pruned to eliminate duplicates Z: 8 4.291 1.544 0.184 0.693 0.857 0.286 CA 0.867 8 residues pruned to eliminate duplicates Z: 20 11.114 1.693 0.921 0.376 0.737 0.474 CB 1.214 32 residues pruned to eliminate duplicates Z: 19 13.951 1.855 0.772 0.647 0.944 0.444 CB 0.923 11 residues pruned to eliminate duplicates Z: 18 25.763 1.870 0.819 0.906 1.000 0.353 CA 1.306 18 residues pruned to eliminate duplicates Z: 7 11.492 1.792 1.157 0.781 1.000 0.833 CB 0.948 Z: 20 19.761 1.959 0.758 0.918 0.895 0.579 CA 1.038 20 residues pruned to eliminate duplicates Z: 20 19.586 1.833 0.570 0.898 0.947 0.579 CA 1.179 20 residues pruned to eliminate duplicates Z: 13 17.713 1.874 0.667 0.932 0.917 0.833 CB 1.247 13 residues pruned to eliminate duplicates Z: 10 4.120 1.717 0.556 0.230 0.778 0.333 CB 0.905 Z: 19 27.869 2.058 0.815 0.911 0.944 0.611 CA 1.320 19 residues pruned to eliminate duplicates Z: 59 34.842 1.873 0.876 0.658 0.948 0.621 CB 1.186 61 residues pruned to eliminate duplicates Z: 14 24.928 1.964 1.000 0.913 1.000 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 19 26.415 2.032 0.827 0.916 0.944 0.778 CA 1.254 19 residues pruned to eliminate duplicates Z: 18 30.497 2.050 1.096 0.929 0.882 0.294 CB 1.366 18 residues pruned to eliminate duplicates Z: 8 4.678 1.418 0.219 0.786 0.857 0.143 CB 0.928 7 residues pruned to eliminate duplicates Z: 13 21.094 1.821 0.954 0.926 0.917 0.667 CA 1.309 13 residues pruned to eliminate duplicates Z: 15 19.514 1.904 0.918 0.873 1.000 0.500 CB 1.039 15 residues pruned to eliminate duplicates Z: 20 21.957 1.967 0.520 0.930 0.947 0.947 CA 1.243 20 residues pruned to eliminate duplicates Z: 20 21.233 1.908 0.759 0.904 1.000 0.842 CA 1.033 20 residues pruned to eliminate duplicates Z: 14 14.588 1.738 0.546 0.902 1.000 0.538 CA 1.073 14 residues pruned to eliminate duplicates Z: 13 26.193 1.963 1.094 0.881 1.000 0.417 CA 1.331 13 residues pruned to eliminate duplicates Z: 20 24.080 1.973 0.476 0.914 0.947 0.684 CA 1.416 20 residues pruned to eliminate duplicates Z: 48 33.407 1.841 0.896 0.625 0.936 0.596 CB 1.326 48 residues pruned to eliminate duplicates Z: 20 21.952 1.966 0.568 0.921 1.000 0.895 CA 1.149 20 residues pruned to eliminate duplicates Z: 13 16.052 1.712 0.590 0.937 1.000 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 18 26.535 2.071 0.969 0.908 0.882 0.529 CA 1.270 18 residues pruned to eliminate duplicates Z: 15 8.447 1.747 0.650 0.514 0.714 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 8 7.828 1.599 1.025 0.436 0.857 0.571 CA 1.139 Z: 14 19.777 1.811 1.064 0.922 0.923 0.231 CA 1.118 14 residues pruned to eliminate duplicates Z: 20 19.422 1.940 0.773 0.905 0.947 0.789 CA 0.973 20 residues pruned to eliminate duplicates Z: 20 25.907 1.914 0.916 0.889 0.947 0.526 CA 1.232 20 residues pruned to eliminate duplicates Z: 13 18.345 1.870 0.752 0.897 1.000 0.917 CA 1.157 13 residues pruned to eliminate duplicates Z: 14 22.162 1.927 1.020 0.912 0.923 0.615 CA 1.212 14 residues pruned to eliminate duplicates Z: 11 14.188 1.921 0.659 0.873 0.900 0.600 CA 1.139 11 residues pruned to eliminate duplicates Z: 56 34.713 1.990 0.783 0.646 0.927 0.582 CA 1.242 56 residues pruned to eliminate duplicates Z: 41 30.814 1.955 0.816 0.647 0.950 0.550 CA 1.259 41 residues pruned to eliminate duplicates Z: 21 22.807 1.870 0.477 0.926 1.000 1.000 CA 1.295 21 residues pruned to eliminate duplicates Z: 17 17.769 1.924 0.830 0.929 0.688 0.438 CA 1.284 17 residues pruned to eliminate duplicates Z: 7 4.596 1.538 0.946 0.582 0.833 0.500 CB 0.695 7 residues pruned to eliminate duplicates Z: 19 27.603 2.040 0.905 0.920 0.944 0.667 CA 1.248 19 residues pruned to eliminate duplicates Z: 18 14.441 1.766 0.637 0.875 0.765 0.588 CA 1.152 18 residues pruned to eliminate duplicates Z: 13 14.174 1.685 0.867 0.598 0.917 0.750 CA 1.292 13 residues pruned to eliminate duplicates Z: 11 9.917 1.900 0.439 0.870 0.900 0.300 CB 0.930 11 residues pruned to eliminate duplicates Z: 19 25.549 1.955 0.882 0.904 0.944 0.611 CA 1.234 19 residues pruned to eliminate duplicates Z: 6 6.285 1.772 0.805 0.779 0.800 0.800 CB 0.859 6 residues pruned to eliminate duplicates Z: 19 35.030 2.027 1.155 0.934 0.944 0.556 CA 1.396 19 residues pruned to eliminate duplicates Z: 11 14.239 1.744 0.683 0.920 1.000 0.300 CB 1.080 11 residues pruned to eliminate duplicates Z: 45 32.814 1.879 0.755 0.640 0.932 0.682 CB 1.412 56 residues pruned to eliminate duplicates Z: 15 11.422 1.634 0.766 0.451 0.929 0.643 CA 1.198 16 residues pruned to eliminate duplicates Z: 19 10.701 1.758 0.514 0.440 0.889 0.556 CB 1.134 19 residues pruned to eliminate duplicates Z: 14 20.953 1.904 1.235 0.860 0.923 0.462 CB 1.088 14 residues pruned to eliminate duplicates Z: 15 9.954 1.719 0.454 0.899 1.000 0.714 CA 0.761 15 residues pruned to eliminate duplicates Z: 8 6.057 1.639 0.345 0.473 1.000 0.429 CA 1.067 8 residues pruned to eliminate duplicates Z: 14 14.152 1.784 0.830 0.528 0.923 0.538 CB 1.267 14 residues pruned to eliminate duplicates Z: 51 33.095 1.937 0.944 0.574 0.900 0.600 CB 1.285 51 residues pruned to eliminate duplicates Z: 41 26.204 1.798 0.743 0.583 0.925 0.575 CB 1.319 41 residues pruned to eliminate duplicates Z: 15 25.787 1.949 1.148 0.914 1.000 0.714 CB 1.165 15 residues pruned to eliminate duplicates Z: 9 15.674 1.999 1.117 0.563 1.000 0.625 CA 1.231 9 residues pruned to eliminate duplicates Z: 48 35.263 1.951 0.906 0.595 0.936 0.681 CB 1.350 48 residues pruned to eliminate duplicates Z: 8 2.137 1.515 0.248 0.247 0.571 0.286 CA 1.000 8 residues pruned to eliminate duplicates Z: 12 17.219 1.931 0.617 0.927 1.000 1.000 CA 1.166 12 residues pruned to eliminate duplicates Z: 6 2.679 1.201 0.502 0.329 1.000 0.600 CA 0.801 Z: 14 13.253 1.743 0.679 0.915 0.923 0.538 CA 0.962 14 residues pruned to eliminate duplicates Z: 14 19.706 1.851 1.051 0.930 0.923 0.385 CA 1.091 13 residues pruned to eliminate duplicates Z: 20 16.120 1.930 0.682 0.673 0.895 0.632 CB 1.086 20 residues pruned to eliminate duplicates Z: 18 23.164 1.894 0.741 0.897 0.941 0.471 CA 1.296 18 residues pruned to eliminate duplicates Z: 15 13.632 1.812 1.173 0.443 0.857 0.714 CA 1.145 15 residues pruned to eliminate duplicates Z: 20 30.820 2.002 1.186 0.925 0.895 0.526 CA 1.267 20 residues pruned to eliminate duplicates Z: 14 12.942 1.771 0.440 0.561 1.000 0.462 CA 1.327 16 residues pruned to eliminate duplicates Z: 29 18.400 1.797 0.792 0.578 0.929 0.643 CB 1.079 29 residues pruned to eliminate duplicates Z: 19 19.891 1.865 0.508 0.885 0.944 0.556 CA 1.274 19 residues pruned to eliminate duplicates Z: 6 4.603 1.672 1.056 0.494 0.600 0.600 CB 1.004 Z: 8 5.744 1.490 0.521 0.663 0.857 0.857 CB 0.961 Z: 10 5.569 1.553 0.556 0.277 0.889 0.333 CA 1.113 10 residues pruned to eliminate duplicates Z: 16 11.640 1.646 0.981 0.486 0.867 0.533 CA 1.079 16 residues pruned to eliminate duplicates Z: 6 2.239 1.336 0.611 0.300 0.800 0.600 C 0.727 Z: 19 26.835 1.870 0.767 0.929 1.000 0.611 CA 1.339 19 residues pruned to eliminate duplicates Z: 14 22.504 1.940 0.867 0.921 1.000 0.462 CA 1.213 14 residues pruned to eliminate duplicates Z: 19 13.423 1.792 0.752 0.626 0.889 0.444 CB 1.007 19 residues pruned to eliminate duplicates 7 1.700 1.441 0.285 0.286 0.500 0.500 CB 0.954 ? Z: 42 31.537 1.901 0.791 0.715 0.951 0.659 CB 1.251 42 residues pruned to eliminate duplicates Z: 40 30.001 1.950 0.932 0.630 0.923 0.615 CA 1.222 40 residues pruned to eliminate duplicates Z: 11 12.552 1.748 0.820 0.687 0.800 0.700 CA 1.314 11 residues pruned to eliminate duplicates Z: 17 27.913 2.029 1.095 0.914 0.938 0.438 CA 1.239 17 residues pruned to eliminate duplicates Z: 6 5.088 1.509 0.348 0.775 1.000 0.800 CB 0.878 6 residues pruned to eliminate duplicates Z: 14 16.586 1.792 0.824 0.925 1.000 0.538 CA 0.988 14 residues pruned to eliminate duplicates Z: 39 30.445 1.925 0.879 0.626 0.947 0.737 CB 1.279 39 residues pruned to eliminate duplicates Z: 26 29.246 1.917 0.988 0.766 0.960 0.600 CA 1.263 26 residues pruned to eliminate duplicates Z: 11 10.903 1.816 0.840 0.445 0.900 0.600 CA 1.213 11 residues pruned to eliminate duplicates Z: 6 6.609 1.707 0.678 0.553 0.800 0.600 CA 1.225 6 residues pruned to eliminate duplicates Z: 8 5.638 1.465 0.592 0.441 0.857 0.571 CA 1.132 8 residues pruned to eliminate duplicates Z: 12 14.929 1.827 0.766 0.923 1.000 0.455 CB 0.981 12 residues pruned to eliminate duplicates Z: 57 32.745 1.843 0.642 0.684 0.982 0.643 CB 1.244 57 residues pruned to eliminate duplicates Z: 8 3.424 1.678 -0.093 0.899 1.000 1.000 CA 0.608 8 residues pruned to eliminate duplicates Z: 14 12.309 1.778 0.650 0.603 0.846 0.615 CB 1.248 15 residues pruned to eliminate duplicates Z: 13 21.181 1.939 0.879 0.889 0.833 0.583 CB 1.450 13 residues pruned to eliminate duplicates Z: 21 15.935 1.840 0.832 0.608 0.900 0.700 CB 1.059 21 residues pruned to eliminate duplicates Z: 9 13.387 1.822 0.793 0.908 1.000 0.125 CB 1.029 9 residues pruned to eliminate duplicates Z: 10 14.948 1.924 0.926 0.868 1.000 0.556 CA 0.983 10 residues pruned to eliminate duplicates Z: 6 3.339 1.640 1.400 0.499 0.600 0.600 CA 0.633 6 residues pruned to eliminate duplicates Z: 11 12.768 1.892 0.724 0.516 1.000 0.600 CA 1.218 11 residues pruned to eliminate duplicates Z: 32 29.384 2.022 0.876 0.670 0.935 0.581 CB 1.270 32 residues pruned to eliminate duplicates Z: 61 40.271 1.975 0.995 0.664 0.950 0.700 CB 1.193 61 residues pruned to eliminate duplicates Z: 16 11.363 1.809 0.594 0.473 0.867 0.333 CA 1.206 15 residues pruned to eliminate duplicates Z: 6 5.520 1.693 0.378 0.778 0.800 0.800 CB 1.035 6 residues pruned to eliminate duplicates Z: 6 5.664 1.581 0.279 0.648 1.000 1.000 CA 1.091 Z: 8 2.731 1.535 -0.073 0.481 1.000 0.571 CB 0.740 Z: 21 16.601 1.684 0.610 0.890 0.950 0.750 CA 1.038 21 residues pruned to eliminate duplicates Z: 10 7.399 1.775 0.623 0.251 0.889 0.444 CA 1.282 9 residues pruned to eliminate duplicates Z: 12 9.090 1.714 0.447 0.444 0.909 0.455 CA 1.288 12 residues pruned to eliminate duplicates Z: 20 27.130 1.987 0.617 0.910 0.947 0.579 CA 1.451 20 residues pruned to eliminate duplicates Z: 19 16.219 1.873 0.937 0.666 0.889 0.556 CB 1.017 19 residues pruned to eliminate duplicates Z: 13 16.517 1.846 0.753 0.886 0.917 0.250 CB 1.159 13 residues pruned to eliminate duplicates Z: 9 11.623 1.632 1.226 0.609 0.875 0.500 CB 1.166 9 residues pruned to eliminate duplicates Z: 13 11.672 1.658 0.917 0.563 0.917 0.583 CB 1.088 13 residues pruned to eliminate duplicates Z: 11 10.468 1.715 0.401 0.625 1.000 0.700 CA 1.225 11 residues pruned to eliminate duplicates Z: 9 3.505 1.306 0.514 0.394 0.750 0.375 C 0.935 Z: 27 15.014 1.734 0.830 0.508 0.885 0.538 CB 1.041 27 residues pruned to eliminate duplicates Z: 8 4.179 1.190 0.257 0.631 1.000 0.571 CB 0.933 Z: 25 14.903 1.809 0.677 0.549 0.792 0.500 CB 1.208 25 residues pruned to eliminate duplicates Z: 36 17.365 1.740 0.748 0.491 0.829 0.571 CB 1.175 36 residues pruned to eliminate duplicates Z: 22 25.994 1.924 0.638 0.819 1.000 0.667 CA 1.365 22 residues pruned to eliminate duplicates Z: 32 26.318 1.998 0.775 0.626 0.871 0.548 CB 1.358 32 residues pruned to eliminate duplicates Z: 6 2.444 1.617 0.151 0.300 1.000 0.800 CB 0.734 6 residues pruned to eliminate duplicates Z: 61 38.700 2.008 0.877 0.654 0.917 0.617 CA 1.254 61 residues pruned to eliminate duplicates Z: 11 10.992 1.724 0.200 0.928 1.000 1.000 CB 1.177 11 residues pruned to eliminate duplicates Z: 41 31.664 1.941 0.802 0.631 0.950 0.575 CA 1.332 41 residues pruned to eliminate duplicates Z: 18 16.176 1.696 0.839 0.877 0.941 0.412 CA 0.971 15 residues pruned to eliminate duplicates Z: 11 12.880 1.759 0.656 0.878 1.000 0.800 CA 1.015 11 residues pruned to eliminate duplicates Z: 11 15.238 1.886 1.063 0.541 0.900 0.600 CB 1.321 11 residues pruned to eliminate duplicates Z: 7 8.735 1.710 0.786 0.738 0.833 0.833 CB 1.132 7 residues pruned to eliminate duplicates Z: 19 21.143 1.966 0.543 0.898 1.000 0.833 CA 1.175 19 residues pruned to eliminate duplicates Z: 10 16.645 1.846 1.052 0.920 1.000 0.111 CB 1.031 10 residues pruned to eliminate duplicates Z: 6 2.050 1.133 0.058 0.363 1.000 0.600 CA 0.887 Z: 49 35.107 1.897 0.832 0.677 0.938 0.708 CB 1.321 49 residues pruned to eliminate duplicates Z: 11 19.528 1.804 1.038 0.674 1.000 0.700 CA 1.431 10 residues pruned to eliminate duplicates Z: 7 3.559 1.644 0.540 0.240 0.667 0.500 O 1.163 Z: 7 3.708 1.865 0.305 0.814 1.000 0.500 CA 0.473 7 residues pruned to eliminate duplicates Z: 20 24.420 1.985 0.666 0.928 0.947 0.737 CA 1.253 20 residues pruned to eliminate duplicates Z: 41 25.536 1.828 0.730 0.645 0.925 0.650 CB 1.205 41 residues pruned to eliminate duplicates Z: 12 16.539 1.886 0.909 0.573 0.909 0.636 CA 1.420 13 residues pruned to eliminate duplicates Z: 8 9.854 1.684 0.944 0.797 1.000 0.714 CA 0.877 8 residues pruned to eliminate duplicates Z: 7 3.486 1.214 0.810 0.495 0.833 0.333 CB 0.781 Z: 8 6.376 1.710 0.158 0.805 0.714 0.429 CA 1.306 8 residues pruned to eliminate duplicates Z: 6 3.706 1.365 0.354 0.658 0.800 0.800 O 0.968 6 residues pruned to eliminate duplicates Z: 18 17.440 1.877 0.589 0.542 0.941 0.588 CA 1.446 18 residues pruned to eliminate duplicates Z: 32 34.496 1.980 0.761 0.716 1.000 0.742 CA 1.462 32 residues pruned to eliminate duplicates Z: 20 32.191 1.944 1.179 0.921 0.947 0.421 CA 1.295 20 residues pruned to eliminate duplicates Z: 7 3.614 1.273 0.923 0.256 0.833 0.500 CA 0.957 Z: 7 2.705 1.590 0.270 0.397 0.667 0.333 N 0.914 7 residues pruned to eliminate duplicates Z: 6 3.056 1.467 0.296 0.458 1.000 0.600 C 0.750 Z: 7 6.934 1.500 0.946 0.531 0.833 0.667 N 1.128 Z: 9 3.398 1.344 0.537 0.450 0.750 0.375 CB 0.816 Z: 56 36.733 1.934 0.943 0.610 0.945 0.709 CA 1.256 56 residues pruned to eliminate duplicates Z: 59 36.775 1.940 0.784 0.640 0.948 0.638 CB 1.291 59 residues pruned to eliminate duplicates Z: 10 7.990 1.550 0.469 0.547 0.889 0.667 CB 1.258 Z: 7 5.284 1.681 0.505 0.411 0.667 0.333 CB 1.404 8 residues pruned to eliminate duplicates Z: 8 9.502 1.685 0.358 0.754 1.000 1.000 CB 1.252 Z: 37 39.301 1.944 1.139 0.735 0.972 0.806 CA 1.312 37 residues pruned to eliminate duplicates Z: 8 3.795 1.894 0.147 0.320 0.857 0.429 CB 0.939 8 residues pruned to eliminate duplicates Z: 9 5.969 1.517 0.779 0.259 0.875 0.375 CA 1.176 9 residues pruned to eliminate duplicates Z: 12 18.267 1.899 0.680 0.814 1.000 0.273 CB 1.314 12 residues pruned to eliminate duplicates Z: 37 30.870 1.887 0.829 0.692 0.972 0.639 CA 1.286 37 residues pruned to eliminate duplicates Z: 8 3.095 1.738 0.452 0.290 0.857 0.571 CB 0.685 8 residues pruned to eliminate duplicates Z: 39 21.993 1.759 0.931 0.656 0.842 0.526 CB 1.079 39 residues pruned to eliminate duplicates Z: 15 19.200 1.733 0.878 0.915 1.000 0.429 CA 1.114 15 residues pruned to eliminate duplicates Z: 21 30.990 1.917 1.040 0.898 1.000 0.800 CA 1.267 21 residues pruned to eliminate duplicates Z: 20 15.619 1.796 0.791 0.483 0.895 0.368 CB 1.266 20 residues pruned to eliminate duplicates Z: 9 6.354 1.589 -0.053 0.769 1.000 0.625 CB 1.177 Z: 15 22.007 1.977 0.923 0.863 1.000 0.357 CA 1.135 15 residues pruned to eliminate duplicates Z: 13 6.654 1.641 0.486 0.467 0.833 0.500 CB 0.978 13 residues pruned to eliminate duplicates Z: 21 22.680 1.905 0.612 0.879 1.000 0.750 CA 1.198 21 residues pruned to eliminate duplicates Z: 8 4.411 1.682 0.732 0.474 0.857 0.714 CB 0.686 Z: 11 14.783 1.835 0.775 0.884 0.900 0.600 CB 1.152 11 residues pruned to eliminate duplicates Z: 13 12.398 1.681 0.495 0.919 0.917 0.583 CB 1.095 13 residues pruned to eliminate duplicates Z: 13 11.143 1.780 0.575 0.543 1.000 0.500 CA 1.099 13 residues pruned to eliminate duplicates Z: 13 13.696 1.692 0.677 0.888 0.917 0.750 CB 1.095 13 residues pruned to eliminate duplicates Z: 59 28.455 1.780 0.816 0.546 0.879 0.552 CB 1.257 59 residues pruned to eliminate duplicates Z: 27 20.300 1.909 0.835 0.475 0.923 0.462 CA 1.263 27 residues pruned to eliminate duplicates Z: 11 6.241 1.631 0.693 0.382 0.800 0.600 CB 1.013 11 residues pruned to eliminate duplicates Z: 8 8.982 1.851 0.437 0.626 1.000 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 8 7.885 1.638 0.149 0.900 1.000 0.857 CB 1.131 8 residues pruned to eliminate duplicates Z: 9 6.764 1.712 0.543 0.575 0.875 0.625 CB 0.962 Z: 22 27.456 1.812 1.068 0.913 0.952 0.714 CA 1.188 22 residues pruned to eliminate duplicates Z: 64 35.638 1.897 0.876 0.673 0.905 0.571 CA 1.188 67 residues pruned to eliminate duplicates Z: 19 33.145 2.030 1.077 0.951 1.000 0.611 CA 1.277 19 residues pruned to eliminate duplicates Z: 12 13.958 1.751 0.922 0.548 1.000 0.636 CA 1.194 13 residues pruned to eliminate duplicates Z: 18 22.017 1.892 0.743 0.916 0.941 0.647 CA 1.215 18 residues pruned to eliminate duplicates Z: 8 5.129 1.690 0.579 0.502 0.857 0.429 CB 0.846 8 residues pruned to eliminate duplicates Z: 43 32.327 1.992 0.901 0.637 0.929 0.571 CA 1.248 43 residues pruned to eliminate duplicates Z: 20 12.846 1.756 0.682 0.488 0.895 0.526 CB 1.129 20 residues pruned to eliminate duplicates Z: 11 4.119 1.609 0.140 0.472 0.800 0.400 CB 0.913 Z: 6 6.278 1.411 0.925 0.804 1.000 0.800 CA 0.793 5 residues pruned to eliminate duplicates Z: 7 5.165 1.543 0.436 0.606 0.833 0.833 CB 1.033 7 residues pruned to eliminate duplicates Z: 38 34.550 1.938 0.887 0.674 0.946 0.676 CA 1.399 38 residues pruned to eliminate duplicates Z: 7 6.593 1.525 0.743 0.369 1.000 0.667 CA 1.164 Z: 10 2.138 1.370 0.336 0.447 0.556 0.556 CB 0.739 Z: 24 12.430 1.648 0.755 0.528 0.870 0.652 CB 1.002 24 residues pruned to eliminate duplicates Z: 7 3.443 1.407 0.729 0.305 0.667 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 23 21.554 1.883 0.893 0.637 0.955 0.545 CA 1.188 23 residues pruned to eliminate duplicates Z: 12 20.165 1.974 0.705 0.740 1.000 0.636 CA 1.457 12 residues pruned to eliminate duplicates Z: 10 5.692 1.526 0.585 0.288 1.000 0.333 CA 0.996 Z: 8 2.857 1.297 0.428 0.305 0.857 0.571 CB 0.845 Z: 14 6.362 1.663 0.308 0.406 0.846 0.462 CB 1.059 14 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 10 D: 58 E: 12 F: 9 G: 61 H: 50 I: 21 J: 75 CC for partial structure against native data = 44.53 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.350, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.408, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.496, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.515, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.520, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.524, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.527, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.529, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.531, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2378 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 451 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 40 37.328 2.048 0.785 0.682 0.949 0.590 CB 1.458 B: 57 55.605 2.176 1.023 0.685 0.964 0.643 CB 1.478 C: 19 34.685 2.160 0.947 0.922 0.944 0.556 CA 1.447 19 residues pruned to eliminate duplicates D: 19 29.526 2.099 1.025 0.931 0.833 0.389 CA 1.373 19 residues pruned to eliminate duplicates E: 13 12.993 1.950 0.626 0.521 0.833 0.583 CA 1.391 F: 21 29.389 1.981 1.034 0.896 0.900 0.550 CA 1.298 21 residues pruned to eliminate duplicates G: 14 23.990 2.043 0.998 0.891 0.846 0.462 CA 1.386 14 residues pruned to eliminate duplicates H: 11 6.334 1.837 0.425 0.312 0.900 0.500 CB 1.047 I: 58 42.914 2.117 0.710 0.670 0.912 0.632 CA 1.471 37 residues pruned to eliminate duplicates J: 58 52.155 2.149 0.967 0.654 0.982 0.474 CB 1.441 58 residues pruned to eliminate duplicates K: 10 6.542 1.691 0.634 0.276 0.778 0.667 CB 1.307 L: 51 38.348 2.004 0.833 0.601 0.940 0.460 CB 1.426 11 residues pruned to eliminate duplicates M: 16 20.764 1.868 0.852 0.890 1.000 0.733 CA 1.115 16 residues pruned to eliminate duplicates N: 30 32.702 1.983 0.872 0.747 0.966 0.517 CA 1.359 30 residues pruned to eliminate duplicates O: 8 11.020 1.985 0.776 0.597 0.714 0.714 CB 1.507 7 residues pruned to eliminate duplicates P: 15 19.811 2.021 0.449 0.921 1.000 0.857 CA 1.272 Q: 21 26.537 2.048 0.849 0.850 0.950 0.550 CA 1.222 21 residues pruned to eliminate duplicates R: 9 7.612 1.693 0.524 0.527 1.000 0.375 CB 1.015 S: 13 19.201 2.101 0.680 0.873 0.917 0.667 CA 1.247 13 residues pruned to eliminate duplicates T: 20 25.089 2.044 0.505 0.913 0.947 0.737 CA 1.397 20 residues pruned to eliminate duplicates U: 20 30.885 1.943 1.102 0.885 0.947 0.211 CA 1.322 20 residues pruned to eliminate duplicates V: 8 19.140 1.974 0.809 0.825 1.000 0.857 N 1.529 10 residues pruned to eliminate duplicates W: 16 25.604 1.962 0.935 0.867 0.933 0.733 CA 1.365 16 residues pruned to eliminate duplicates X: 21 27.539 1.922 0.800 0.917 1.000 0.600 CA 1.256 21 residues pruned to eliminate duplicates Y: 22 29.663 1.891 0.662 0.923 1.000 0.810 CA 1.448 22 residues pruned to eliminate duplicates Z: 8 7.250 1.721 0.598 0.489 0.857 0.714 CB 1.175 Z: 24 25.430 2.042 0.843 0.732 0.913 0.522 CB 1.253 24 residues pruned to eliminate duplicates Z: 15 23.592 2.004 0.907 0.873 0.929 0.571 CA 1.295 15 residues pruned to eliminate duplicates Z: 11 20.140 1.900 1.126 0.688 0.900 0.600 CB 1.475 Z: 61 40.271 1.999 0.748 0.653 0.933 0.600 CB 1.382 13 residues pruned to eliminate duplicates Z: 19 27.933 2.103 0.867 0.896 0.889 0.444 CA 1.351 19 residues pruned to eliminate duplicates Z: 21 20.148 1.912 0.294 0.894 1.000 0.950 CA 1.306 21 residues pruned to eliminate duplicates Z: 20 28.483 2.117 0.980 0.901 0.895 0.579 CA 1.244 20 residues pruned to eliminate duplicates Z: 20 25.750 1.970 0.445 0.924 1.000 0.684 CB 1.456 20 residues pruned to eliminate duplicates Z: 20 20.033 2.034 0.456 0.905 1.000 0.842 CA 1.104 20 residues pruned to eliminate duplicates Z: 14 21.044 1.898 0.536 0.928 1.000 0.615 CA 1.402 13 residues pruned to eliminate duplicates Z: 20 18.777 1.856 0.501 0.927 1.000 0.895 CA 1.084 20 residues pruned to eliminate duplicates Z: 10 11.021 1.773 0.759 0.597 0.889 0.778 CA 1.207 10 residues pruned to eliminate duplicates Z: 20 27.709 2.092 0.839 0.911 0.947 0.737 CA 1.236 20 residues pruned to eliminate duplicates Z: 62 42.646 2.072 0.808 0.634 0.918 0.639 CB 1.399 62 residues pruned to eliminate duplicates Z: 47 40.945 2.076 0.812 0.644 0.957 0.696 CB 1.466 51 residues pruned to eliminate duplicates Z: 22 21.742 1.965 0.522 0.839 0.857 0.571 CA 1.383 22 residues pruned to eliminate duplicates Z: 59 52.802 2.143 0.961 0.696 0.931 0.621 CA 1.482 59 residues pruned to eliminate duplicates Z: 19 32.534 2.160 0.929 0.918 0.944 0.667 CA 1.374 19 residues pruned to eliminate duplicates Z: 10 7.127 1.644 0.621 0.388 0.889 0.444 CA 1.129 Z: 14 31.615 2.145 1.049 0.915 1.000 0.538 CA 1.410 13 residues pruned to eliminate duplicates Z: 14 21.511 2.019 0.830 0.858 0.923 0.615 CA 1.289 14 residues pruned to eliminate duplicates Z: 20 23.179 1.914 0.811 0.911 0.895 0.579 CA 1.214 20 residues pruned to eliminate duplicates Z: 20 25.013 2.068 0.572 0.933 1.000 0.842 CA 1.232 20 residues pruned to eliminate duplicates Z: 8 9.791 1.885 0.799 0.551 1.000 0.571 CA 1.038 Z: 13 12.039 1.647 0.690 0.581 1.000 0.667 CB 1.155 Z: 59 39.330 1.988 0.802 0.649 0.914 0.517 CB 1.373 59 residues pruned to eliminate duplicates Z: 48 36.423 1.966 0.906 0.603 0.936 0.702 CB 1.374 48 residues pruned to eliminate duplicates Z: 10 13.186 1.847 0.449 0.681 1.000 0.889 CA 1.392 Z: 60 55.797 2.139 1.004 0.696 0.983 0.695 CB 1.441 60 residues pruned to eliminate duplicates Z: 15 13.293 1.853 0.677 0.446 0.929 0.357 CA 1.302 Z: 16 16.194 1.865 0.448 0.907 0.933 0.733 CA 1.180 16 residues pruned to eliminate duplicates Z: 48 39.025 2.106 0.721 0.631 0.957 0.723 CB 1.450 48 residues pruned to eliminate duplicates Z: 19 33.031 2.144 1.026 0.923 0.944 0.500 CB 1.334 19 residues pruned to eliminate duplicates Z: 21 20.914 1.942 0.347 0.879 0.950 0.800 CA 1.364 21 residues pruned to eliminate duplicates Z: 8 7.178 1.651 0.675 0.494 0.857 0.714 CB 1.151 8 residues pruned to eliminate duplicates Z: 14 20.322 2.009 0.717 0.852 0.923 0.846 CA 1.309 14 residues pruned to eliminate duplicates Z: 13 25.346 2.072 1.124 0.913 1.000 0.917 CA 1.177 13 residues pruned to eliminate duplicates Z: 15 20.761 2.077 0.766 0.847 0.857 0.571 CA 1.310 15 residues pruned to eliminate duplicates Z: 18 26.486 1.971 0.749 0.926 1.000 0.647 CA 1.307 18 residues pruned to eliminate duplicates Z: 20 25.806 2.014 0.636 0.867 0.947 0.632 CA 1.388 20 residues pruned to eliminate duplicates Z: 59 49.948 2.167 0.861 0.669 0.948 0.534 CA 1.468 59 residues pruned to eliminate duplicates Z: 7 7.186 1.879 1.078 0.594 1.000 0.667 CB 0.687 7 residues pruned to eliminate duplicates Z: 8 8.013 1.903 0.624 0.510 0.857 0.571 CA 1.133 7 residues pruned to eliminate duplicates Z: 21 22.796 1.956 0.559 0.857 1.000 0.700 CA 1.232 21 residues pruned to eliminate duplicates Z: 20 32.326 2.031 0.897 0.915 0.947 0.632 CA 1.436 20 residues pruned to eliminate duplicates Z: 59 52.070 2.155 0.910 0.681 0.966 0.672 CA 1.456 59 residues pruned to eliminate duplicates Z: 20 25.884 1.943 0.648 0.906 0.947 0.421 CB 1.393 20 residues pruned to eliminate duplicates Z: 14 29.136 2.049 1.019 0.874 1.000 0.462 CA 1.422 14 residues pruned to eliminate duplicates Z: 8 6.287 1.681 0.430 0.406 0.857 0.429 N 1.273 6 residues pruned to eliminate duplicates Z: 13 16.972 1.871 0.378 0.927 1.000 0.833 CA 1.332 13 residues pruned to eliminate duplicates Z: 16 21.571 1.935 0.589 0.937 1.000 0.533 CB 1.260 15 residues pruned to eliminate duplicates Z: 7 13.870 1.772 0.633 0.841 1.000 0.833 CB 1.460 7 residues pruned to eliminate duplicates Z: 12 18.731 1.995 0.623 0.898 1.000 0.636 CB 1.247 12 residues pruned to eliminate duplicates Z: 15 16.626 1.929 0.592 0.844 0.857 0.500 CA 1.256 15 residues pruned to eliminate duplicates Z: 21 29.062 1.992 0.631 0.917 1.000 0.700 CA 1.412 21 residues pruned to eliminate duplicates Z: 53 34.264 1.952 0.739 0.676 0.942 0.519 CB 1.263 53 residues pruned to eliminate duplicates Z: 8 11.588 1.751 1.215 0.627 0.857 0.571 CA 1.169 9 residues pruned to eliminate duplicates Z: 28 22.616 1.982 0.682 0.600 0.963 0.593 CB 1.232 28 residues pruned to eliminate duplicates Z: 46 40.866 2.054 0.834 0.675 0.933 0.667 CA 1.474 47 residues pruned to eliminate duplicates Z: 9 9.817 2.006 0.632 0.834 0.875 0.875 CA 0.908 9 residues pruned to eliminate duplicates Z: 19 27.747 1.983 0.933 0.908 1.000 0.556 CA 1.211 19 residues pruned to eliminate duplicates Z: 13 22.402 2.162 0.609 0.917 1.000 0.833 CA 1.312 13 residues pruned to eliminate duplicates Z: 42 30.078 1.946 0.571 0.652 0.927 0.683 CA 1.439 42 residues pruned to eliminate duplicates Z: 20 24.770 2.040 0.470 0.907 1.000 0.737 CA 1.347 20 residues pruned to eliminate duplicates Z: 20 27.553 1.965 0.965 0.905 0.895 0.579 CA 1.302 20 residues pruned to eliminate duplicates Z: 61 49.542 2.092 0.904 0.674 0.983 0.717 CA 1.391 61 residues pruned to eliminate duplicates Z: 19 16.694 1.865 0.585 0.893 0.889 0.778 CA 1.075 19 residues pruned to eliminate duplicates Z: 54 42.894 2.118 0.826 0.649 0.943 0.604 CA 1.406 54 residues pruned to eliminate duplicates Z: 36 36.787 1.996 0.895 0.660 1.000 0.629 CB 1.417 35 residues pruned to eliminate duplicates Z: 67 46.944 2.059 0.903 0.621 0.924 0.652 CA 1.424 67 residues pruned to eliminate duplicates Z: 13 20.423 2.047 0.975 0.874 0.833 0.333 CB 1.274 13 residues pruned to eliminate duplicates Z: 13 6.663 1.672 0.109 0.493 1.000 0.667 CB 1.045 Z: 22 11.182 1.834 0.669 0.448 0.667 0.429 CB 1.261 22 residues pruned to eliminate duplicates Z: 63 44.995 2.062 0.829 0.663 0.968 0.613 CB 1.346 62 residues pruned to eliminate duplicates Z: 59 38.581 2.023 0.710 0.591 0.948 0.621 CB 1.416 59 residues pruned to eliminate duplicates Z: 8 12.168 1.861 0.998 0.706 1.000 1.000 CB 1.026 8 residues pruned to eliminate duplicates Z: 22 28.950 1.910 0.694 0.919 1.000 0.667 CA 1.376 22 residues pruned to eliminate duplicates Z: 19 24.548 2.100 0.637 0.894 0.944 0.778 CA 1.279 19 residues pruned to eliminate duplicates Z: 48 34.760 2.038 0.716 0.638 0.957 0.638 CB 1.331 31 residues pruned to eliminate duplicates Z: 27 25.849 1.984 0.718 0.626 0.962 0.538 CB 1.373 28 residues pruned to eliminate duplicates Z: 11 8.981 1.812 0.433 0.525 0.800 0.500 CA 1.334 8 residues pruned to eliminate duplicates Z: 62 45.305 2.082 0.799 0.684 0.934 0.705 CB 1.400 62 residues pruned to eliminate duplicates Z: 6 3.223 1.811 -0.326 0.700 1.000 1.000 CB 0.984 Z: 46 39.782 2.022 0.929 0.630 0.978 0.533 CB 1.377 46 residues pruned to eliminate duplicates Z: 61 44.151 1.984 0.800 0.662 0.983 0.700 CB 1.397 59 residues pruned to eliminate duplicates Z: 15 17.970 1.888 0.527 0.930 1.000 0.786 CA 1.165 15 residues pruned to eliminate duplicates Z: 13 20.058 2.089 0.782 0.928 0.917 0.750 CA 1.188 13 residues pruned to eliminate duplicates Z: 64 44.059 2.023 0.902 0.662 0.905 0.619 CA 1.372 64 residues pruned to eliminate duplicates Z: 20 25.677 1.856 0.705 0.934 1.000 0.579 CA 1.299 20 residues pruned to eliminate duplicates Z: 70 41.123 1.991 0.753 0.621 0.913 0.609 CB 1.385 60 residues pruned to eliminate duplicates Z: 13 12.979 1.916 0.769 0.456 0.917 0.667 CA 1.261 9 residues pruned to eliminate duplicates Z: 16 27.404 1.889 0.975 0.941 1.000 0.667 CB 1.316 17 residues pruned to eliminate duplicates Z: 13 18.419 1.983 0.538 0.904 0.917 0.667 CB 1.355 13 residues pruned to eliminate duplicates Z: 18 25.807 1.989 0.793 0.934 0.941 0.471 CA 1.301 18 residues pruned to eliminate duplicates Z: 19 22.642 1.958 0.534 0.951 1.000 0.833 CA 1.225 19 residues pruned to eliminate duplicates Z: 21 20.555 1.919 0.668 0.852 0.950 0.750 CA 1.117 21 residues pruned to eliminate duplicates Z: 20 18.308 1.889 0.370 0.913 1.000 0.895 CA 1.148 20 residues pruned to eliminate duplicates Z: 18 27.177 1.968 0.801 0.931 1.000 0.647 CA 1.300 18 residues pruned to eliminate duplicates Z: 11 16.851 2.032 0.867 0.553 0.900 0.700 CA 1.481 13 residues pruned to eliminate duplicates Z: 15 17.373 1.865 0.828 0.783 0.929 0.429 CA 1.143 15 residues pruned to eliminate duplicates Z: 11 9.155 1.679 0.642 0.628 0.900 0.600 N 1.034 11 residues pruned to eliminate duplicates Z: 19 17.695 1.893 0.373 0.896 1.000 0.778 CA 1.150 19 residues pruned to eliminate duplicates Z: 58 43.446 2.005 0.827 0.681 0.947 0.667 CB 1.405 58 residues pruned to eliminate duplicates Z: 12 11.098 1.882 0.499 0.595 0.818 0.545 CA 1.325 13 residues pruned to eliminate duplicates Z: 12 10.665 1.889 0.543 0.565 0.909 0.545 CB 1.139 12 residues pruned to eliminate duplicates Z: 12 5.849 1.699 0.458 0.353 0.909 0.455 CB 0.918 6 residues pruned to eliminate duplicates Z: 21 22.469 1.922 0.519 0.926 1.000 0.950 CA 1.207 21 residues pruned to eliminate duplicates Z: 15 28.449 1.981 1.005 0.915 1.000 0.643 CA 1.353 15 residues pruned to eliminate duplicates Z: 68 42.751 2.002 0.858 0.642 0.881 0.582 CB 1.397 68 residues pruned to eliminate duplicates Z: 21 22.177 1.932 0.491 0.905 1.000 0.850 CA 1.225 21 residues pruned to eliminate duplicates Z: 21 17.913 1.809 0.382 0.899 1.000 0.800 CA 1.145 21 residues pruned to eliminate duplicates Z: 15 16.649 1.853 0.754 0.875 0.929 0.571 CA 1.072 Z: 62 46.800 2.088 0.852 0.638 0.918 0.574 CB 1.483 78 residues pruned to eliminate duplicates Z: 11 9.698 1.631 0.703 0.388 0.900 0.500 CA 1.382 12 residues pruned to eliminate duplicates Z: 13 12.895 1.768 0.649 0.860 0.833 0.583 CA 1.127 13 residues pruned to eliminate duplicates Z: 13 26.579 2.141 0.859 0.911 0.917 0.333 CA 1.491 13 residues pruned to eliminate duplicates Z: 13 10.796 1.908 0.672 0.431 0.750 0.417 CA 1.399 13 residues pruned to eliminate duplicates Z: 75 49.843 2.091 0.780 0.656 0.919 0.595 CB 1.466 112 residues pruned to eliminate duplicates Z: 58 49.975 2.120 0.974 0.684 0.947 0.614 CA 1.410 58 residues pruned to eliminate duplicates Z: 13 14.853 1.915 0.677 0.468 1.000 0.500 CA 1.379 13 residues pruned to eliminate duplicates Z: 16 23.793 1.973 0.945 0.874 0.867 0.533 CA 1.345 16 residues pruned to eliminate duplicates Z: 15 28.715 2.029 1.046 0.902 1.000 0.571 CB 1.318 15 residues pruned to eliminate duplicates Z: 14 21.313 2.024 0.659 0.901 1.000 0.615 CA 1.257 14 residues pruned to eliminate duplicates Z: 8 6.639 1.544 0.129 0.782 1.000 0.714 CB 1.123 Z: 10 7.544 1.780 0.105 0.477 0.889 0.667 CA 1.473 Z: 20 24.115 1.998 0.699 0.893 0.947 0.526 CA 1.236 20 residues pruned to eliminate duplicates Z: 6 6.729 1.753 -0.054 0.836 1.000 0.800 CB 1.359 6 residues pruned to eliminate duplicates Z: 14 18.853 1.875 0.589 0.922 0.923 0.846 CB 1.337 Z: 7 4.004 1.584 0.436 0.372 0.667 0.333 CB 1.235 Z: 59 52.967 2.165 0.931 0.657 0.966 0.517 CA 1.489 59 residues pruned to eliminate duplicates Z: 15 20.415 1.970 0.682 0.879 0.929 0.714 CA 1.286 15 residues pruned to eliminate duplicates Z: 18 26.503 1.946 0.675 0.928 1.000 0.647 CA 1.381 Z: 6 3.262 1.565 0.902 0.296 0.600 0.600 CA 1.026 Z: 13 24.227 2.038 0.736 0.917 1.000 0.333 CB 1.395 13 residues pruned to eliminate duplicates Z: 15 13.452 1.806 0.870 0.449 0.857 0.286 CB 1.308 14 residues pruned to eliminate duplicates Z: 21 22.879 1.934 0.678 0.847 0.850 0.650 CA 1.377 21 residues pruned to eliminate duplicates Z: 39 26.042 1.959 0.751 0.551 0.921 0.632 CB 1.272 26 residues pruned to eliminate duplicates Z: 16 17.951 1.861 0.530 0.925 1.000 1.000 CA 1.142 16 residues pruned to eliminate duplicates Z: 10 21.683 2.127 0.922 0.907 1.000 0.556 CB 1.257 10 residues pruned to eliminate duplicates Z: 16 14.558 1.647 0.537 0.819 1.000 0.733 CA 1.126 16 residues pruned to eliminate duplicates Z: 13 8.157 1.770 0.285 0.519 0.833 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 16 18.866 1.799 0.578 0.904 1.000 0.733 CA 1.222 13 residues pruned to eliminate duplicates Z: 62 50.485 2.130 0.917 0.679 0.967 0.672 CA 1.388 62 residues pruned to eliminate duplicates Z: 13 14.947 1.924 0.883 0.447 0.917 0.500 CA 1.372 13 residues pruned to eliminate duplicates Z: 62 41.304 2.019 0.693 0.643 0.967 0.705 CB 1.400 62 residues pruned to eliminate duplicates Z: 59 54.507 2.164 0.944 0.656 0.983 0.517 CB 1.498 59 residues pruned to eliminate duplicates Z: 13 21.544 2.038 0.573 0.925 0.917 0.667 CB 1.485 13 residues pruned to eliminate duplicates Z: 15 20.372 2.011 0.692 0.891 0.929 0.643 CA 1.239 15 residues pruned to eliminate duplicates Z: 11 15.676 1.990 0.687 0.525 1.000 0.500 CA 1.441 11 residues pruned to eliminate duplicates Z: 20 24.470 2.079 0.576 0.900 0.947 0.789 CA 1.291 20 residues pruned to eliminate duplicates Z: 19 23.121 2.070 0.641 0.933 0.944 0.667 CA 1.185 19 residues pruned to eliminate duplicates Z: 13 18.081 1.950 0.457 0.929 1.000 0.917 CA 1.285 13 residues pruned to eliminate duplicates Z: 10 5.974 1.944 0.292 0.425 0.889 0.444 CB 0.964 10 residues pruned to eliminate duplicates Z: 19 18.010 1.931 0.251 0.916 1.000 0.833 CA 1.242 19 residues pruned to eliminate duplicates Z: 9 18.902 1.946 0.779 0.745 1.000 0.750 N 1.550 8 residues pruned to eliminate duplicates Z: 70 47.693 2.079 0.858 0.653 0.942 0.623 CA 1.369 70 residues pruned to eliminate duplicates Z: 6 4.594 1.706 -0.037 0.760 0.800 0.600 CA 1.240 6 residues pruned to eliminate duplicates Z: 15 17.842 1.943 0.472 0.945 1.000 0.786 CA 1.154 15 residues pruned to eliminate duplicates Z: 18 16.169 1.997 0.606 0.865 0.765 0.647 CA 1.171 18 residues pruned to eliminate duplicates Z: 70 44.226 2.062 0.742 0.655 0.928 0.623 CB 1.384 70 residues pruned to eliminate duplicates Z: 21 18.426 1.835 0.542 0.880 0.950 0.700 CA 1.111 21 residues pruned to eliminate duplicates Z: 19 30.040 2.129 0.941 0.902 0.889 0.444 CA 1.375 19 residues pruned to eliminate duplicates Z: 59 37.167 1.983 0.744 0.627 0.948 0.603 CB 1.320 62 residues pruned to eliminate duplicates Z: 18 29.703 2.065 0.870 0.920 0.941 0.588 CA 1.395 18 residues pruned to eliminate duplicates Z: 8 4.355 1.690 0.442 0.340 0.714 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 3.814 1.756 -0.291 0.776 0.800 0.800 CB 1.341 Z: 36 26.262 1.995 0.816 0.511 0.886 0.571 CB 1.369 36 residues pruned to eliminate duplicates Z: 11 11.996 1.839 0.813 0.514 0.900 0.600 CB 1.246 Z: 13 21.670 2.035 0.659 0.905 0.917 0.500 CB 1.439 13 residues pruned to eliminate duplicates Z: 8 5.126 1.590 0.035 0.873 1.000 0.857 CB 0.857 10 residues pruned to eliminate duplicates Z: 12 6.536 1.967 0.662 0.357 0.727 0.455 CB 0.967 12 residues pruned to eliminate duplicates Z: 60 37.509 1.996 0.715 0.646 0.966 0.678 CB 1.288 59 residues pruned to eliminate duplicates 6 1.904 1.294 0.572 0.431 0.600 0.400 N 0.750 ? Z: 15 16.922 2.014 0.526 0.932 0.929 0.857 CA 1.107 15 residues pruned to eliminate duplicates Z: 20 23.147 2.041 0.591 0.922 1.000 0.895 CA 1.150 20 residues pruned to eliminate duplicates Z: 20 28.200 2.054 0.813 0.883 1.000 0.526 CA 1.257 20 residues pruned to eliminate duplicates Z: 9 11.023 1.747 0.310 0.755 1.000 0.750 CA 1.357 Z: 12 22.807 2.100 0.801 0.905 0.909 0.545 CA 1.424 12 residues pruned to eliminate duplicates Z: 19 27.696 1.990 1.067 0.828 0.944 0.722 CA 1.265 19 residues pruned to eliminate duplicates Z: 13 19.124 1.964 0.531 0.927 1.000 0.750 CA 1.286 13 residues pruned to eliminate duplicates Z: 20 31.865 2.022 0.900 0.916 0.947 0.632 CA 1.418 20 residues pruned to eliminate duplicates Z: 12 20.101 2.001 0.561 0.925 1.000 0.364 CB 1.361 12 residues pruned to eliminate duplicates Z: 45 45.332 2.114 0.912 0.654 0.977 0.636 CB 1.500 45 residues pruned to eliminate duplicates Z: 14 15.260 1.956 0.390 0.896 1.000 0.923 CB 1.115 14 residues pruned to eliminate duplicates Z: 14 18.616 2.004 0.582 0.910 0.923 0.923 CA 1.251 14 residues pruned to eliminate duplicates Z: 7 5.367 1.715 0.123 0.576 0.833 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 20 21.557 1.975 0.442 0.876 0.947 0.842 CA 1.332 20 residues pruned to eliminate duplicates Z: 36 26.709 1.919 0.825 0.655 0.914 0.600 CB 1.221 36 residues pruned to eliminate duplicates Z: 12 10.840 1.860 0.692 0.503 0.818 0.545 CA 1.266 11 residues pruned to eliminate duplicates Z: 18 24.407 1.960 0.836 0.908 0.824 0.412 CA 1.419 18 residues pruned to eliminate duplicates Z: 23 25.140 1.929 0.730 0.818 0.955 0.455 CA 1.277 23 residues pruned to eliminate duplicates Z: 13 17.033 1.922 0.867 0.526 0.917 0.583 CB 1.457 Z: 19 28.765 2.084 0.910 0.917 0.889 0.278 CA 1.352 19 residues pruned to eliminate duplicates Z: 20 31.273 2.037 1.106 0.919 0.947 0.526 CA 1.244 20 residues pruned to eliminate duplicates Z: 45 43.004 2.129 0.827 0.671 0.955 0.727 CB 1.491 45 residues pruned to eliminate duplicates Z: 8 6.336 1.843 0.339 0.375 0.857 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 8.694 1.729 0.617 0.634 0.857 0.571 CB 1.209 6 residues pruned to eliminate duplicates Z: 8 13.717 1.866 1.032 0.575 0.857 0.714 CB 1.484 8 residues pruned to eliminate duplicates Z: 11 16.771 1.920 1.088 0.740 0.900 0.700 CA 1.185 11 residues pruned to eliminate duplicates Z: 49 39.283 2.094 0.742 0.639 0.958 0.688 CB 1.423 49 residues pruned to eliminate duplicates Z: 12 10.523 1.855 0.540 0.548 0.727 0.545 CA 1.458 12 residues pruned to eliminate duplicates Z: 40 33.374 2.105 0.661 0.648 0.897 0.564 CA 1.483 40 residues pruned to eliminate duplicates Z: 6 7.166 1.717 0.167 0.737 1.000 0.800 CB 1.293 6 residues pruned to eliminate duplicates Z: 21 21.234 2.005 0.509 0.915 0.950 0.700 CA 1.167 21 residues pruned to eliminate duplicates Z: 20 27.564 1.974 0.731 0.897 0.947 0.474 CB 1.397 20 residues pruned to eliminate duplicates Z: 13 19.664 1.848 0.661 0.918 1.000 0.417 CB 1.304 13 residues pruned to eliminate duplicates Z: 7 3.476 1.503 0.070 0.482 0.833 0.667 N 1.078 Z: 9 9.269 1.755 0.593 0.532 0.875 0.750 CB 1.298 9 residues pruned to eliminate duplicates Z: 14 22.609 2.050 0.887 0.843 0.923 0.615 CA 1.307 14 residues pruned to eliminate duplicates Z: 10 7.903 1.800 0.404 0.461 1.000 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 15 17.884 1.953 0.899 0.494 0.929 0.571 CA 1.396 15 residues pruned to eliminate duplicates Z: 59 35.969 1.966 0.725 0.688 0.897 0.707 CB 1.308 59 residues pruned to eliminate duplicates Z: 59 38.657 1.968 0.700 0.657 0.931 0.586 CA 1.409 60 residues pruned to eliminate duplicates Z: 60 45.347 2.026 0.869 0.663 0.949 0.390 CB 1.413 60 residues pruned to eliminate duplicates Z: 12 19.356 2.117 0.678 0.917 0.909 0.455 CA 1.275 12 residues pruned to eliminate duplicates Z: 57 55.948 2.165 1.024 0.680 0.964 0.679 CA 1.499 57 residues pruned to eliminate duplicates Z: 21 24.446 2.036 0.781 0.852 0.850 0.550 CA 1.311 21 residues pruned to eliminate duplicates Z: 22 26.658 1.898 0.583 0.918 1.000 0.667 CA 1.365 22 residues pruned to eliminate duplicates Z: 11 6.883 1.611 0.603 0.427 0.800 0.500 CB 1.137 Z: 14 11.202 1.737 0.615 0.591 0.923 0.538 CA 1.100 13 residues pruned to eliminate duplicates Z: 21 23.243 1.946 0.823 0.914 1.000 0.750 CA 1.036 21 residues pruned to eliminate duplicates Z: 22 28.379 1.905 0.675 0.915 1.000 0.762 CA 1.372 22 residues pruned to eliminate duplicates Z: 22 17.293 1.865 0.621 0.470 0.952 0.667 CA 1.352 22 residues pruned to eliminate duplicates Z: 14 17.796 2.025 0.500 0.907 0.923 0.846 CA 1.252 14 residues pruned to eliminate duplicates Z: 13 7.749 1.761 0.744 0.266 0.750 0.583 CA 1.268 13 residues pruned to eliminate duplicates Z: 6 4.428 1.557 0.390 0.490 0.800 0.800 CB 1.156 Z: 20 21.802 1.971 0.448 0.907 0.947 0.789 CA 1.315 20 residues pruned to eliminate duplicates Z: 9 7.299 1.513 0.807 0.464 0.875 0.750 N 1.119 Z: 16 16.731 1.934 0.465 0.889 0.933 0.667 CA 1.176 16 residues pruned to eliminate duplicates Z: 15 17.467 1.835 0.993 0.510 0.929 0.500 CA 1.361 15 residues pruned to eliminate duplicates Z: 42 29.613 1.985 0.800 0.599 0.878 0.634 CB 1.341 42 residues pruned to eliminate duplicates Z: 14 23.734 1.980 0.814 0.935 1.000 0.385 CB 1.277 14 residues pruned to eliminate duplicates Z: 13 27.643 2.055 0.919 0.898 1.000 0.667 CA 1.448 13 residues pruned to eliminate duplicates Z: 48 40.020 2.050 0.924 0.655 0.894 0.638 CA 1.434 48 residues pruned to eliminate duplicates Z: 12 9.465 1.668 0.823 0.382 0.818 0.455 CB 1.300 13 residues pruned to eliminate duplicates Z: 8 4.855 1.636 0.354 0.587 0.857 0.571 CB 0.890 8 residues pruned to eliminate duplicates Z: 16 15.415 1.795 0.637 0.896 0.800 0.533 CB 1.213 16 residues pruned to eliminate duplicates Z: 9 8.415 1.759 0.239 0.604 1.000 0.875 CB 1.236 9 residues pruned to eliminate duplicates Z: 9 8.628 1.813 0.652 0.639 0.875 0.750 CB 1.022 8 residues pruned to eliminate duplicates Z: 78 43.960 2.014 0.746 0.598 0.948 0.571 CB 1.369 78 residues pruned to eliminate duplicates Z: 10 9.221 1.801 0.862 0.476 0.667 0.444 CB 1.408 10 residues pruned to eliminate duplicates Z: 20 26.063 2.060 0.660 0.877 0.947 0.684 CA 1.340 20 residues pruned to eliminate duplicates Z: 7 7.661 1.684 0.656 0.548 1.000 0.667 CB 1.070 Z: 17 14.790 1.806 0.232 0.924 1.000 0.938 CA 1.167 17 residues pruned to eliminate duplicates Z: 10 4.428 1.551 0.483 0.357 0.778 0.444 CA 0.963 10 residues pruned to eliminate duplicates Z: 15 16.169 1.926 0.580 0.649 0.929 0.643 CB 1.331 15 residues pruned to eliminate duplicates Z: 19 25.358 2.129 0.495 0.908 1.000 0.722 CA 1.334 19 residues pruned to eliminate duplicates Z: 12 16.069 1.936 0.614 0.603 1.000 0.636 CA 1.406 12 residues pruned to eliminate duplicates Z: 18 18.537 1.989 0.659 0.878 0.941 0.588 CA 1.050 18 residues pruned to eliminate duplicates Z: 19 24.718 2.131 0.657 0.882 0.944 0.778 CA 1.264 19 residues pruned to eliminate duplicates Z: 7 6.929 1.488 0.585 0.639 1.000 0.667 N 1.053 Z: 61 43.158 2.028 0.878 0.685 0.900 0.650 CA 1.372 61 residues pruned to eliminate duplicates Z: 13 5.379 1.694 0.542 0.236 0.833 0.583 CB 0.969 13 residues pruned to eliminate duplicates Z: 14 4.743 1.549 0.429 0.320 0.692 0.308 CB 1.046 Z: 7 10.472 1.584 1.342 0.682 0.833 0.833 CB 1.170 7 residues pruned to eliminate duplicates Z: 6 5.388 1.779 -0.185 0.801 1.000 1.000 CA 1.278 6 residues pruned to eliminate duplicates Z: 21 13.655 1.705 0.613 0.581 0.850 0.700 CA 1.208 38 residues pruned to eliminate duplicates Z: 14 10.805 1.851 0.461 0.448 0.923 0.462 CA 1.266 14 residues pruned to eliminate duplicates Z: 8 10.481 1.723 0.565 0.765 1.000 0.857 CA 1.162 8 residues pruned to eliminate duplicates Z: 12 14.668 1.866 0.610 0.652 1.000 0.636 CA 1.278 13 residues pruned to eliminate duplicates Z: 6 4.126 1.507 0.104 0.523 1.000 0.600 CA 1.084 Z: 15 21.904 2.047 0.906 0.827 0.929 0.357 CA 1.218 15 residues pruned to eliminate duplicates Z: 21 22.859 1.986 0.596 0.868 0.950 0.900 CA 1.240 21 residues pruned to eliminate duplicates Z: 23 15.397 2.002 0.453 0.661 0.909 0.727 CB 1.069 23 residues pruned to eliminate duplicates Z: 18 28.822 2.115 0.939 0.919 0.882 0.588 CA 1.361 18 residues pruned to eliminate duplicates Z: 62 42.585 2.069 0.755 0.611 0.918 0.689 CB 1.472 62 residues pruned to eliminate duplicates Z: 33 19.763 1.849 0.569 0.588 0.938 0.562 CB 1.181 33 residues pruned to eliminate duplicates Z: 8 11.100 1.747 0.875 0.683 0.857 0.714 CA 1.264 8 residues pruned to eliminate duplicates Z: 7 5.052 1.833 0.562 0.427 1.000 0.667 CA 0.777 Z: 9 7.088 1.648 0.333 0.476 0.875 0.375 CB 1.336 9 residues pruned to eliminate duplicates Z: 11 16.902 2.053 0.695 0.596 0.900 0.700 CB 1.557 11 residues pruned to eliminate duplicates Z: 8 7.072 1.726 0.196 0.562 1.000 0.714 CB 1.219 Z: 52 39.919 2.091 0.823 0.572 0.980 0.608 CA 1.395 52 residues pruned to eliminate duplicates Z: 62 41.889 2.070 0.707 0.642 0.951 0.639 CB 1.398 62 residues pruned to eliminate duplicates Z: 8 3.399 1.664 -0.219 0.559 0.857 0.571 C 1.090 Z: 7 2.497 1.428 -0.063 0.390 0.833 0.667 CA 1.028 7 residues pruned to eliminate duplicates Z: 6 3.175 1.805 -0.040 0.355 0.800 0.600 CA 1.197 Z: 12 12.410 1.748 0.470 0.640 0.909 0.636 CA 1.406 11 residues pruned to eliminate duplicates Z: 21 25.849 1.843 0.811 0.918 0.950 0.850 CA 1.286 21 residues pruned to eliminate duplicates Z: 62 42.229 2.069 0.746 0.659 0.902 0.705 CB 1.432 62 residues pruned to eliminate duplicates Z: 11 18.383 1.915 0.834 0.879 1.000 0.700 CA 1.200 11 residues pruned to eliminate duplicates Z: 13 4.496 1.532 0.256 0.356 0.750 0.500 CB 1.051 Z: 7 4.294 1.620 0.569 0.447 0.833 0.500 CB 0.874 Z: 44 45.310 2.138 0.958 0.670 0.977 0.721 CB 1.444 44 residues pruned to eliminate duplicates Z: 6 14.218 1.760 1.091 0.850 1.000 1.000 CA 1.279 Z: 14 14.865 1.793 0.411 0.926 1.000 0.923 CA 1.143 14 residues pruned to eliminate duplicates Z: 8 8.957 1.568 0.314 0.794 1.000 0.857 CB 1.270 8 residues pruned to eliminate duplicates Z: 10 9.207 1.593 1.051 0.648 0.778 0.667 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 4.726 1.759 0.688 0.174 1.000 0.400 CA 1.056 6 residues pruned to eliminate duplicates Z: 12 19.613 1.964 0.872 0.677 1.000 0.727 CA 1.367 11 residues pruned to eliminate duplicates Z: 26 18.237 1.935 0.748 0.610 0.840 0.520 CA 1.157 26 residues pruned to eliminate duplicates Z: 9 13.231 1.958 0.907 0.513 0.875 0.625 CA 1.414 9 residues pruned to eliminate duplicates Z: 15 16.363 1.928 0.749 0.882 0.857 0.714 CA 1.095 15 residues pruned to eliminate duplicates Z: 8 13.640 1.739 0.705 0.837 1.000 0.714 CB 1.301 8 residues pruned to eliminate duplicates Z: 6 5.636 1.558 0.570 0.796 1.000 0.600 O 0.795 6 residues pruned to eliminate duplicates Z: 8 10.338 1.743 0.300 0.761 1.000 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 2.131 1.212 0.658 0.335 0.571 0.286 CB 0.840 Z: 14 7.778 1.770 0.452 0.510 0.769 0.462 CA 1.081 14 residues pruned to eliminate duplicates Z: 10 5.515 1.603 0.600 0.471 0.778 0.667 CA 0.950 10 residues pruned to eliminate duplicates Z: 8 4.472 1.498 0.463 0.322 0.857 0.571 N 1.094 Z: 15 17.072 1.881 0.810 0.512 1.000 0.786 CB 1.324 15 residues pruned to eliminate duplicates Z: 13 13.958 1.924 0.679 0.551 0.833 0.500 CA 1.425 13 residues pruned to eliminate duplicates Z: 13 22.143 1.981 0.867 0.668 1.000 0.667 CA 1.479 13 residues pruned to eliminate duplicates Z: 14 12.564 1.780 0.078 0.935 1.000 0.923 CA 1.266 14 residues pruned to eliminate duplicates Z: 8 8.840 1.723 0.557 0.698 1.000 0.714 CA 1.040 8 residues pruned to eliminate duplicates 6 1.528 1.209 0.254 0.312 0.800 0.400 CB 0.694 ? Z: 6 4.029 1.604 -0.257 0.873 1.000 1.000 CA 1.101 6 residues pruned to eliminate duplicates Z: 46 30.876 1.954 0.566 0.635 0.956 0.644 CA 1.387 46 residues pruned to eliminate duplicates Z: 15 15.624 2.000 0.900 0.475 0.857 0.643 CA 1.314 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.545 1.698 0.231 0.428 0.875 0.500 CA 1.156 9 residues pruned to eliminate duplicates Z: 12 8.788 1.639 0.367 0.505 0.909 0.545 CB 1.294 12 residues pruned to eliminate duplicates Z: 16 7.587 1.656 0.186 0.422 0.867 0.267 CB 1.248 16 residues pruned to eliminate duplicates Z: 11 9.602 1.700 0.495 0.620 0.800 0.400 CB 1.334 11 residues pruned to eliminate duplicates Z: 10 14.324 1.793 0.474 0.739 1.000 0.667 CA 1.458 10 residues pruned to eliminate duplicates Z: 11 11.425 1.734 0.567 0.634 0.800 0.500 CB 1.467 11 residues pruned to eliminate duplicates Z: 12 5.527 1.654 0.456 0.335 0.636 0.091 CB 1.301 12 residues pruned to eliminate duplicates Z: 12 13.114 1.937 0.724 0.487 0.909 0.455 CA 1.320 12 residues pruned to eliminate duplicates Z: 12 15.534 1.989 0.772 0.502 1.000 0.636 CA 1.326 13 residues pruned to eliminate duplicates Z: 6 3.109 1.412 0.441 0.413 1.000 0.600 N 0.748 6 residues pruned to eliminate duplicates Z: 13 15.166 1.829 0.810 0.593 0.917 0.417 CA 1.319 13 residues pruned to eliminate duplicates Z: 10 14.690 1.957 0.935 0.546 0.889 0.667 CA 1.391 10 residues pruned to eliminate duplicates Z: 8 12.031 1.913 0.787 0.561 1.000 0.714 CA 1.253 8 residues pruned to eliminate duplicates Z: 16 13.633 1.783 0.733 0.404 0.933 0.467 CA 1.350 16 residues pruned to eliminate duplicates Z: 43 28.876 1.950 0.881 0.574 0.881 0.500 CB 1.284 43 residues pruned to eliminate duplicates Z: 40 30.666 1.960 0.999 0.559 0.897 0.564 CB 1.319 40 residues pruned to eliminate duplicates Z: 12 18.091 2.016 0.987 0.542 1.000 0.545 CA 1.308 12 residues pruned to eliminate duplicates Z: 13 19.882 1.989 0.382 0.938 1.000 0.917 CA 1.453 13 residues pruned to eliminate duplicates Z: 22 20.550 2.009 0.657 0.644 0.905 0.714 CB 1.301 22 residues pruned to eliminate duplicates Z: 59 37.476 2.001 0.580 0.644 0.948 0.569 CB 1.435 59 residues pruned to eliminate duplicates Z: 29 24.665 1.985 0.745 0.623 0.929 0.571 CB 1.291 29 residues pruned to eliminate duplicates Z: 53 38.501 1.991 0.760 0.672 0.923 0.596 CB 1.407 53 residues pruned to eliminate duplicates Z: 25 18.605 1.937 0.587 0.597 0.833 0.458 CB 1.351 25 residues pruned to eliminate duplicates Z: 53 37.968 1.993 0.818 0.668 0.923 0.596 CB 1.348 53 residues pruned to eliminate duplicates Z: 37 33.235 2.029 0.763 0.679 0.944 0.639 CA 1.391 38 residues pruned to eliminate duplicates Z: 60 39.804 1.985 0.629 0.655 0.966 0.610 CB 1.436 60 residues pruned to eliminate duplicates Z: 59 41.909 2.003 0.750 0.677 0.914 0.690 CA 1.459 59 residues pruned to eliminate duplicates Z: 30 22.054 1.893 0.718 0.514 0.931 0.414 CB 1.334 29 residues pruned to eliminate duplicates Z: 59 41.323 1.988 0.835 0.666 0.914 0.552 CA 1.397 59 residues pruned to eliminate duplicates Z: 23 18.651 1.980 0.798 0.624 0.818 0.455 CB 1.214 23 residues pruned to eliminate duplicates Z: 28 24.175 1.996 0.940 0.581 0.926 0.593 CB 1.201 28 residues pruned to eliminate duplicates Z: 26 17.363 1.957 0.642 0.580 0.840 0.600 CB 1.192 26 residues pruned to eliminate duplicates Z: 29 24.716 1.987 0.841 0.617 0.857 0.679 CB 1.333 29 residues pruned to eliminate duplicates Z: 12 4.763 1.621 0.381 0.165 0.909 0.273 CB 1.061 12 residues pruned to eliminate duplicates Z: 57 43.067 1.992 0.815 0.683 0.964 0.625 CB 1.395 57 residues pruned to eliminate duplicates Z: 60 41.692 1.990 0.857 0.668 0.932 0.593 CB 1.348 60 residues pruned to eliminate duplicates Z: 27 29.234 2.009 1.029 0.638 0.923 0.538 CB 1.339 27 residues pruned to eliminate duplicates Z: 59 41.916 2.003 0.835 0.648 0.931 0.621 CB 1.401 58 residues pruned to eliminate duplicates Z: 6 3.026 1.320 0.693 0.359 0.800 0.600 CA 0.880 6 residues pruned to eliminate duplicates Z: 70 38.798 1.959 0.736 0.627 0.913 0.609 CB 1.334 70 residues pruned to eliminate duplicates Z: 59 39.416 1.975 0.687 0.689 0.948 0.586 CB 1.377 61 residues pruned to eliminate duplicates Z: 27 23.804 1.934 0.757 0.731 0.846 0.577 CA 1.318 27 residues pruned to eliminate duplicates Z: 60 41.898 2.004 0.808 0.664 0.949 0.542 CB 1.362 60 residues pruned to eliminate duplicates Z: 13 15.016 1.880 0.524 0.812 0.917 0.583 CA 1.258 13 residues pruned to eliminate duplicates Z: 70 41.603 1.972 0.756 0.642 0.957 0.667 CB 1.323 70 residues pruned to eliminate duplicates Z: 59 41.541 1.996 0.734 0.682 0.931 0.655 CB 1.432 59 residues pruned to eliminate duplicates Z: 36 29.973 1.907 0.771 0.695 0.971 0.686 CA 1.292 33 residues pruned to eliminate duplicates Z: 21 19.063 1.813 0.519 0.896 0.950 0.750 CA 1.167 21 residues pruned to eliminate duplicates Z: 58 40.909 2.009 0.813 0.667 0.912 0.596 CB 1.397 58 residues pruned to eliminate duplicates Z: 59 38.172 1.975 0.702 0.667 0.914 0.586 CB 1.398 59 residues pruned to eliminate duplicates Z: 62 40.972 1.983 0.771 0.641 0.951 0.607 CA 1.376 62 residues pruned to eliminate duplicates Z: 59 43.709 2.019 0.768 0.694 0.931 0.690 CB 1.446 59 residues pruned to eliminate duplicates Z: 58 45.548 2.009 0.890 0.687 0.947 0.632 CB 1.414 58 residues pruned to eliminate duplicates Z: 33 32.071 2.020 0.690 0.707 0.969 0.562 CA 1.420 33 residues pruned to eliminate duplicates Z: 59 42.877 1.983 0.797 0.671 0.948 0.621 CB 1.422 59 residues pruned to eliminate duplicates Z: 36 27.308 1.929 0.663 0.661 0.886 0.629 CA 1.400 36 residues pruned to eliminate duplicates Z: 21 21.935 1.901 0.591 0.771 0.950 0.450 CA 1.344 21 residues pruned to eliminate duplicates Z: 59 41.881 1.985 0.802 0.685 0.931 0.621 CB 1.394 59 residues pruned to eliminate duplicates Z: 19 22.846 1.974 0.586 0.916 0.944 0.667 CA 1.286 19 residues pruned to eliminate duplicates Z: 60 45.296 1.995 0.830 0.681 0.949 0.644 CB 1.441 60 residues pruned to eliminate duplicates Z: 36 32.004 1.938 0.830 0.667 0.914 0.543 CA 1.429 36 residues pruned to eliminate duplicates Z: 35 27.512 1.927 0.560 0.682 0.971 0.676 CA 1.368 35 residues pruned to eliminate duplicates Z: 59 42.997 1.991 0.841 0.685 0.931 0.603 CB 1.397 59 residues pruned to eliminate duplicates Z: 34 33.257 2.008 0.745 0.691 0.970 0.697 CA 1.430 34 residues pruned to eliminate duplicates Z: 35 31.963 1.985 0.772 0.691 0.912 0.706 CB 1.435 35 residues pruned to eliminate duplicates Z: 46 33.416 1.955 0.761 0.621 0.956 0.644 CB 1.350 46 residues pruned to eliminate duplicates Z: 59 41.515 2.003 0.786 0.664 0.931 0.672 CB 1.406 59 residues pruned to eliminate duplicates Z: 47 30.887 1.953 0.741 0.618 0.913 0.630 CB 1.312 47 residues pruned to eliminate duplicates Z: 35 34.631 1.977 0.773 0.675 1.000 0.676 CB 1.442 35 residues pruned to eliminate duplicates Z: 58 42.891 2.006 0.862 0.676 0.947 0.667 CB 1.365 58 residues pruned to eliminate duplicates Z: 59 41.674 2.001 0.817 0.667 0.931 0.672 CB 1.386 59 residues pruned to eliminate duplicates Z: 12 13.740 1.982 0.884 0.486 0.818 0.545 CA 1.375 12 residues pruned to eliminate duplicates Z: 42 37.885 2.028 0.908 0.576 1.000 0.585 CA 1.421 42 residues pruned to eliminate duplicates Z: 12 13.983 1.908 0.837 0.503 0.909 0.545 CA 1.320 12 residues pruned to eliminate duplicates Z: 13 15.953 1.943 0.857 0.493 0.917 0.500 CA 1.402 13 residues pruned to eliminate duplicates Z: 12 17.845 2.073 1.005 0.542 0.818 0.545 CA 1.518 12 residues pruned to eliminate duplicates Z: 42 38.661 2.060 0.962 0.574 0.976 0.537 CA 1.424 42 residues pruned to eliminate duplicates Z: 13 15.247 1.992 0.805 0.483 0.833 0.500 CA 1.494 13 residues pruned to eliminate duplicates Z: 11 20.277 2.162 0.964 0.590 0.900 0.600 CA 1.539 11 residues pruned to eliminate duplicates Z: 13 18.364 1.986 0.787 0.548 1.000 0.500 CA 1.425 13 residues pruned to eliminate duplicates Z: 14 14.649 1.913 0.941 0.501 0.769 0.538 CA 1.420 14 residues pruned to eliminate duplicates Z: 8 9.640 1.822 0.203 0.709 1.000 0.857 CB 1.374 8 residues pruned to eliminate duplicates Z: 20 7.587 1.469 0.615 0.382 0.789 0.421 CA 1.054 20 residues pruned to eliminate duplicates Z: 8 8.119 1.676 0.412 0.561 0.857 0.714 N 1.427 8 residues pruned to eliminate duplicates Z: 7 9.136 1.721 0.398 0.594 1.000 0.833 CA 1.416 7 residues pruned to eliminate duplicates Z: 8 5.511 1.836 -0.077 0.571 0.857 0.429 CA 1.339 8 residues pruned to eliminate duplicates Z: 9 9.772 1.790 0.198 0.696 1.000 0.750 CA 1.346 9 residues pruned to eliminate duplicates Z: 7 8.051 1.868 0.164 0.516 1.000 0.333 CB 1.488 7 residues pruned to eliminate duplicates Z: 60 47.981 2.126 0.941 0.645 0.932 0.678 CA 1.418 60 residues pruned to eliminate duplicates Z: 20 22.517 2.091 0.796 0.643 0.947 0.579 CA 1.270 20 residues pruned to eliminate duplicates Z: 61 49.929 2.093 0.946 0.679 0.967 0.617 CB 1.388 61 residues pruned to eliminate duplicates Z: 24 25.935 2.038 0.814 0.608 0.913 0.522 CA 1.446 24 residues pruned to eliminate duplicates Z: 59 54.793 2.133 0.935 0.704 1.000 0.724 CB 1.448 59 residues pruned to eliminate duplicates Z: 30 32.379 2.041 0.949 0.649 0.966 0.621 CA 1.363 30 residues pruned to eliminate duplicates Z: 61 53.782 2.161 0.911 0.672 1.000 0.700 CA 1.435 59 residues pruned to eliminate duplicates Z: 15 27.150 2.086 1.206 0.858 0.929 0.714 CA 1.250 15 residues pruned to eliminate duplicates Z: 61 50.429 2.120 0.949 0.655 0.967 0.683 CA 1.412 61 residues pruned to eliminate duplicates Z: 57 51.209 2.140 0.949 0.676 0.982 0.661 CB 1.421 57 residues pruned to eliminate duplicates Z: 62 49.448 2.136 0.818 0.651 0.984 0.590 CA 1.440 62 residues pruned to eliminate duplicates Z: 58 49.591 2.145 0.928 0.672 0.947 0.702 CA 1.431 58 residues pruned to eliminate duplicates Z: 21 33.089 2.189 1.030 0.676 1.000 0.650 CB 1.416 21 residues pruned to eliminate duplicates Z: 21 31.968 2.182 1.047 0.654 1.000 0.500 CB 1.387 21 residues pruned to eliminate duplicates Z: 61 51.527 2.138 0.922 0.636 1.000 0.633 CA 1.425 61 residues pruned to eliminate duplicates Z: 27 32.468 2.120 0.950 0.661 0.962 0.577 CA 1.380 27 residues pruned to eliminate duplicates Z: 60 50.579 2.162 0.901 0.668 0.949 0.644 CA 1.445 60 residues pruned to eliminate duplicates Z: 62 48.096 2.127 0.815 0.668 0.967 0.689 CA 1.412 62 residues pruned to eliminate duplicates Z: 59 51.486 2.136 0.969 0.657 1.000 0.638 CA 1.389 59 residues pruned to eliminate duplicates Z: 59 49.891 2.138 0.834 0.682 0.983 0.621 CA 1.438 59 residues pruned to eliminate duplicates Z: 59 51.920 2.159 0.947 0.662 0.966 0.672 CA 1.445 59 residues pruned to eliminate duplicates Z: 61 49.116 2.112 0.937 0.668 0.967 0.633 CB 1.374 61 residues pruned to eliminate duplicates Z: 59 51.403 2.160 0.906 0.664 0.948 0.603 CA 1.485 59 residues pruned to eliminate duplicates Z: 75 45.382 2.046 0.758 0.588 0.959 0.581 CA 1.406 74 residues pruned to eliminate duplicates Z: 23 32.264 2.010 0.931 0.802 1.000 0.500 CA 1.361 23 residues pruned to eliminate duplicates Z: 59 49.397 2.167 0.844 0.651 0.948 0.621 CA 1.487 59 residues pruned to eliminate duplicates Z: 60 49.202 2.113 0.847 0.669 0.966 0.576 CB 1.453 60 residues pruned to eliminate duplicates Z: 34 36.275 2.104 0.966 0.671 0.879 0.606 CB 1.484 34 residues pruned to eliminate duplicates Z: 59 51.584 2.179 0.838 0.647 1.000 0.517 CA 1.475 59 residues pruned to eliminate duplicates Z: 61 46.069 2.083 0.842 0.682 0.950 0.533 CB 1.380 61 residues pruned to eliminate duplicates Z: 59 55.662 2.172 0.976 0.659 0.983 0.517 CB 1.494 59 residues pruned to eliminate duplicates Z: 59 54.507 2.173 0.968 0.673 0.966 0.569 CB 1.477 59 residues pruned to eliminate duplicates Z: 60 53.236 2.160 0.925 0.657 0.966 0.627 CA 1.491 60 residues pruned to eliminate duplicates Z: 59 48.561 2.172 0.848 0.659 0.948 0.621 CB 1.446 59 residues pruned to eliminate duplicates Z: 32 31.201 2.102 0.773 0.707 0.871 0.645 CA 1.431 32 residues pruned to eliminate duplicates Z: 61 49.118 2.119 0.893 0.658 0.967 0.550 CB 1.412 61 residues pruned to eliminate duplicates Z: 58 51.353 2.136 0.925 0.678 0.982 0.614 CA 1.429 58 residues pruned to eliminate duplicates Z: 72 53.702 2.109 0.955 0.604 0.972 0.535 CB 1.440 73 residues pruned to eliminate duplicates Z: 20 31.948 2.119 0.981 0.910 0.947 0.579 CA 1.307 20 residues pruned to eliminate duplicates Z: 60 49.968 2.162 0.891 0.642 0.966 0.559 CA 1.443 60 residues pruned to eliminate duplicates Z: 34 36.238 2.119 0.761 0.686 0.970 0.667 CB 1.470 34 residues pruned to eliminate duplicates Z: 59 51.433 2.161 0.903 0.668 0.966 0.586 CA 1.456 59 residues pruned to eliminate duplicates Z: 73 50.717 2.074 0.928 0.627 0.944 0.542 CB 1.404 73 residues pruned to eliminate duplicates Z: 62 50.187 2.149 0.880 0.645 0.951 0.656 CA 1.460 62 residues pruned to eliminate duplicates Z: 59 49.597 2.154 0.889 0.654 0.948 0.483 CB 1.462 59 residues pruned to eliminate duplicates Z: 60 53.073 2.162 0.955 0.663 0.966 0.627 CA 1.455 60 residues pruned to eliminate duplicates Z: 58 56.916 2.165 1.048 0.667 1.000 0.596 CA 1.457 60 residues pruned to eliminate duplicates Z: 60 48.827 2.157 0.869 0.655 0.915 0.610 CB 1.491 60 residues pruned to eliminate duplicates Z: 62 51.415 2.124 0.868 0.660 0.967 0.459 CB 1.480 62 residues pruned to eliminate duplicates Z: 61 50.616 2.133 0.929 0.641 0.950 0.583 CB 1.465 61 residues pruned to eliminate duplicates Z: 63 45.747 2.094 0.832 0.648 0.952 0.613 CB 1.386 63 residues pruned to eliminate duplicates Z: 58 47.521 2.165 0.758 0.658 0.965 0.509 CA 1.480 58 residues pruned to eliminate duplicates Z: 60 46.692 2.150 0.801 0.668 0.932 0.610 CA 1.442 60 residues pruned to eliminate duplicates Z: 63 46.709 2.087 0.877 0.634 0.968 0.532 CB 1.380 63 residues pruned to eliminate duplicates Z: 7 7.300 1.711 0.484 0.501 0.833 0.500 CA 1.406 4 residues pruned to eliminate duplicates Z: 63 48.554 2.059 0.877 0.674 0.952 0.645 CA 1.428 71 residues pruned to eliminate duplicates Z: 30 32.287 2.009 0.935 0.695 0.931 0.655 CB 1.386 30 residues pruned to eliminate duplicates Z: 31 25.764 1.951 0.803 0.662 0.933 0.633 CB 1.233 31 residues pruned to eliminate duplicates Z: 30 31.252 2.024 0.977 0.709 0.897 0.586 CB 1.338 30 residues pruned to eliminate duplicates Z: 18 23.394 2.000 1.021 0.764 0.882 0.471 CB 1.259 18 residues pruned to eliminate duplicates Z: 28 21.684 1.980 0.840 0.640 0.926 0.407 CB 1.085 28 residues pruned to eliminate duplicates Z: 31 25.411 2.039 0.985 0.629 0.833 0.467 CB 1.219 31 residues pruned to eliminate duplicates Z: 63 46.594 2.062 0.926 0.659 0.919 0.629 CA 1.398 63 residues pruned to eliminate duplicates Z: 47 41.953 2.065 0.954 0.705 0.935 0.652 CA 1.360 47 residues pruned to eliminate duplicates Z: 63 49.173 2.048 0.965 0.679 0.935 0.694 CA 1.407 63 residues pruned to eliminate duplicates Z: 17 26.962 2.021 1.143 0.819 1.000 0.375 CB 1.180 17 residues pruned to eliminate duplicates Z: 28 23.235 1.926 0.807 0.604 0.926 0.481 CB 1.257 28 residues pruned to eliminate duplicates Z: 49 38.110 2.036 0.921 0.634 0.896 0.625 CA 1.384 49 residues pruned to eliminate duplicates Z: 26 25.493 1.981 0.950 0.679 0.920 0.640 CB 1.217 25 residues pruned to eliminate duplicates Z: 64 47.049 2.045 0.940 0.662 0.937 0.667 CB 1.373 63 residues pruned to eliminate duplicates Z: 6 4.487 1.806 0.100 0.390 1.000 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 29 33.716 2.073 1.021 0.693 0.929 0.750 CB 1.373 30 residues pruned to eliminate duplicates Z: 6 5.026 1.798 0.629 0.284 0.800 0.400 CB 1.223 6 residues pruned to eliminate duplicates Z: 47 35.812 2.029 0.869 0.636 0.935 0.652 CA 1.311 47 residues pruned to eliminate duplicates Z: 16 13.250 1.957 0.950 0.437 0.800 0.667 CB 1.196 16 residues pruned to eliminate duplicates Z: 47 37.128 2.070 0.771 0.708 0.891 0.587 CA 1.388 47 residues pruned to eliminate duplicates Z: 49 40.002 2.054 0.804 0.634 0.958 0.792 CA 1.433 49 residues pruned to eliminate duplicates Z: 10 13.589 1.999 0.918 0.725 0.889 0.111 CB 1.085 10 residues pruned to eliminate duplicates Z: 64 44.382 2.053 0.789 0.675 0.937 0.667 CB 1.383 64 residues pruned to eliminate duplicates Z: 36 31.791 1.995 0.704 0.702 0.971 0.686 CA 1.353 36 residues pruned to eliminate duplicates Z: 34 35.537 2.062 0.843 0.719 1.000 0.818 CA 1.336 34 residues pruned to eliminate duplicates Z: 54 43.733 2.052 0.849 0.691 0.962 0.642 CA 1.381 54 residues pruned to eliminate duplicates Z: 19 23.776 2.087 0.941 0.731 0.889 0.611 CA 1.264 19 residues pruned to eliminate duplicates Z: 33 36.993 2.056 0.997 0.703 0.969 0.625 CA 1.367 33 residues pruned to eliminate duplicates Z: 38 36.387 2.049 0.923 0.667 0.946 0.649 CA 1.375 38 residues pruned to eliminate duplicates Z: 61 49.442 2.052 0.966 0.680 0.967 0.617 CB 1.387 61 residues pruned to eliminate duplicates Z: 52 35.429 1.927 0.929 0.570 0.922 0.608 CA 1.353 116 residues pruned to eliminate duplicates Z: 47 40.256 2.051 0.951 0.608 0.957 0.652 CA 1.400 Z: 20 32.533 2.057 0.986 0.931 1.000 0.421 CA 1.277 20 residues pruned to eliminate duplicates Z: 32 37.663 2.077 0.932 0.772 0.968 0.548 CA 1.369 32 residues pruned to eliminate duplicates Z: 48 46.527 2.088 1.072 0.656 0.936 0.638 CB 1.450 47 residues pruned to eliminate duplicates Z: 60 47.919 2.054 0.951 0.667 0.932 0.593 CB 1.431 45 residues pruned to eliminate duplicates Z: 68 47.218 2.014 0.899 0.656 0.940 0.627 CB 1.387 68 residues pruned to eliminate duplicates Z: 49 40.359 2.043 0.921 0.611 0.938 0.646 CB 1.425 49 residues pruned to eliminate duplicates Z: 61 46.359 2.040 0.900 0.683 0.933 0.567 CA 1.399 61 residues pruned to eliminate duplicates Z: 63 46.783 2.060 0.873 0.669 0.952 0.645 CA 1.384 63 residues pruned to eliminate duplicates Z: 65 48.395 2.036 0.910 0.663 0.938 0.578 CA 1.427 65 residues pruned to eliminate duplicates Z: 31 32.493 2.017 0.887 0.705 0.967 0.533 CA 1.339 31 residues pruned to eliminate duplicates Z: 34 38.972 2.064 1.087 0.753 0.939 0.697 CA 1.339 34 residues pruned to eliminate duplicates Z: 63 48.773 2.049 0.934 0.675 0.968 0.677 CA 1.374 63 residues pruned to eliminate duplicates Z: 44 40.788 2.054 0.957 0.638 0.930 0.558 CB 1.462 44 residues pruned to eliminate duplicates Z: 32 38.300 2.074 0.946 0.793 0.968 0.581 CA 1.362 32 residues pruned to eliminate duplicates Z: 50 41.915 2.011 0.964 0.609 0.980 0.673 CB 1.395 50 residues pruned to eliminate duplicates Z: 8 9.156 1.820 0.876 0.544 0.857 0.714 CA 1.132 7 residues pruned to eliminate duplicates Z: 8 4.028 1.574 0.464 0.290 0.857 0.571 CA 0.976 10 residues pruned to eliminate duplicates Z: 8 14.288 1.802 1.049 0.629 1.000 0.857 CB 1.295 8 residues pruned to eliminate duplicates Z: 7 9.134 1.948 0.311 0.549 1.000 0.667 CA 1.391 7 residues pruned to eliminate duplicates Z: 58 42.223 2.016 0.894 0.602 0.947 0.596 CB 1.403 58 residues pruned to eliminate duplicates Z: 12 11.606 1.625 0.763 0.650 0.909 0.727 CA 1.168 12 residues pruned to eliminate duplicates Z: 10 14.764 1.851 1.028 0.698 0.889 0.889 CA 1.230 10 residues pruned to eliminate duplicates Z: 10 11.684 1.757 0.952 0.638 0.889 0.778 CB 1.123 10 residues pruned to eliminate duplicates Z: 12 12.314 1.677 0.857 0.541 1.000 0.545 CA 1.145 12 residues pruned to eliminate duplicates Z: 15 14.934 1.924 0.745 0.709 0.929 0.643 CA 1.059 15 residues pruned to eliminate duplicates Z: 15 16.584 2.021 0.803 0.720 0.857 0.357 CA 1.163 15 residues pruned to eliminate duplicates Z: 50 35.752 1.987 0.793 0.639 0.918 0.571 CA 1.370 50 residues pruned to eliminate duplicates Z: 22 24.283 2.157 0.656 0.681 0.952 0.619 CB 1.319 22 residues pruned to eliminate duplicates Z: 51 31.680 1.978 0.679 0.632 0.920 0.600 CB 1.295 51 residues pruned to eliminate duplicates Z: 41 24.633 1.960 0.556 0.594 0.925 0.625 CA 1.262 41 residues pruned to eliminate duplicates Z: 74 38.327 2.002 0.698 0.570 0.890 0.603 CB 1.384 74 residues pruned to eliminate duplicates Z: 59 45.999 2.091 0.827 0.673 0.948 0.690 CA 1.422 59 residues pruned to eliminate duplicates Z: 26 18.671 2.008 0.580 0.529 0.880 0.440 CB 1.300 26 residues pruned to eliminate duplicates Z: 39 28.641 1.933 0.633 0.699 0.947 0.605 CA 1.296 39 residues pruned to eliminate duplicates Z: 61 45.478 2.099 0.778 0.664 0.950 0.600 CB 1.423 61 residues pruned to eliminate duplicates Z: 23 20.349 2.075 0.608 0.641 0.909 0.500 CB 1.253 23 residues pruned to eliminate duplicates Z: 25 16.875 1.985 0.496 0.575 0.917 0.625 CB 1.177 25 residues pruned to eliminate duplicates Z: 50 26.489 2.013 0.545 0.636 0.878 0.653 CB 1.221 50 residues pruned to eliminate duplicates Z: 61 47.266 2.101 0.788 0.673 0.983 0.700 CB 1.408 61 residues pruned to eliminate duplicates Z: 48 43.539 2.105 0.838 0.644 0.957 0.723 CB 1.498 48 residues pruned to eliminate duplicates Z: 62 44.763 2.075 0.740 0.673 0.951 0.590 CA 1.424 62 residues pruned to eliminate duplicates Z: 45 32.039 2.051 0.623 0.595 0.977 0.682 CB 1.356 45 residues pruned to eliminate duplicates Z: 29 18.187 1.992 0.599 0.473 0.893 0.464 CB 1.242 29 residues pruned to eliminate duplicates Z: 48 40.887 2.104 0.783 0.657 0.957 0.681 CB 1.435 48 residues pruned to eliminate duplicates Z: 29 24.720 2.016 0.774 0.594 0.893 0.607 CB 1.337 29 residues pruned to eliminate duplicates Z: 14 17.237 2.167 0.758 0.490 0.923 0.692 CB 1.374 14 residues pruned to eliminate duplicates Z: 67 40.989 2.031 0.769 0.632 0.909 0.667 CB 1.364 67 residues pruned to eliminate duplicates Z: 38 41.144 2.107 0.909 0.667 0.946 0.595 CB 1.524 38 residues pruned to eliminate duplicates Z: 46 38.719 2.141 0.710 0.623 0.933 0.667 CB 1.504 46 residues pruned to eliminate duplicates Z: 48 38.705 2.106 0.657 0.643 0.957 0.660 CB 1.478 48 residues pruned to eliminate duplicates Z: 62 45.459 2.100 0.742 0.676 0.934 0.738 CB 1.448 62 residues pruned to eliminate duplicates Z: 62 43.105 2.085 0.722 0.660 0.951 0.607 CB 1.393 62 residues pruned to eliminate duplicates Z: 62 44.979 2.094 0.751 0.670 0.934 0.607 CB 1.437 62 residues pruned to eliminate duplicates Z: 48 40.329 2.002 0.934 0.678 0.915 0.745 CB 1.409 48 residues pruned to eliminate duplicates Z: 54 42.000 2.005 0.879 0.642 0.943 0.755 CA 1.421 54 residues pruned to eliminate duplicates Z: 60 42.189 2.059 0.761 0.662 0.932 0.627 CB 1.398 60 residues pruned to eliminate duplicates Z: 46 39.309 2.115 0.691 0.658 0.956 0.778 CB 1.480 46 residues pruned to eliminate duplicates Z: 39 40.326 2.116 0.824 0.715 0.947 0.763 CB 1.472 39 residues pruned to eliminate duplicates Z: 40 39.101 2.077 0.922 0.679 0.949 0.718 CB 1.402 40 residues pruned to eliminate duplicates Z: 61 43.705 2.100 0.677 0.642 0.967 0.633 CB 1.451 61 residues pruned to eliminate duplicates Z: 61 45.398 2.116 0.767 0.675 0.933 0.667 CB 1.428 61 residues pruned to eliminate duplicates Z: 58 46.264 2.136 0.770 0.687 0.930 0.667 CB 1.468 58 residues pruned to eliminate duplicates Z: 62 45.328 2.099 0.770 0.689 0.918 0.689 CB 1.431 62 residues pruned to eliminate duplicates Z: 73 39.258 2.017 0.747 0.598 0.889 0.486 CB 1.346 73 residues pruned to eliminate duplicates Z: 38 41.903 2.091 0.752 0.728 1.000 0.703 CB 1.531 38 residues pruned to eliminate duplicates Z: 38 38.316 2.093 0.830 0.669 0.946 0.649 CA 1.487 38 residues pruned to eliminate duplicates Z: 39 42.108 2.103 0.821 0.724 0.974 0.711 CB 1.497 39 residues pruned to eliminate duplicates Z: 63 44.533 2.091 0.766 0.668 0.935 0.677 CB 1.402 63 residues pruned to eliminate duplicates Z: 35 37.609 2.086 0.777 0.716 0.971 0.559 CA 1.474 35 residues pruned to eliminate duplicates Z: 64 46.127 2.061 0.856 0.634 0.952 0.651 CB 1.406 64 residues pruned to eliminate duplicates Z: 62 48.259 2.098 0.840 0.658 0.984 0.607 CB 1.406 62 residues pruned to eliminate duplicates Z: 47 41.718 2.113 0.882 0.654 0.913 0.630 CB 1.468 47 residues pruned to eliminate duplicates Z: 71 49.531 2.087 0.805 0.636 0.957 0.614 CA 1.446 71 residues pruned to eliminate duplicates Z: 59 40.101 2.090 0.722 0.664 0.931 0.534 CB 1.350 59 residues pruned to eliminate duplicates Z: 61 49.486 2.110 0.852 0.685 0.950 0.583 CB 1.452 73 residues pruned to eliminate duplicates Z: 6 6.620 1.790 1.371 0.286 0.800 0.600 CA 1.109 6 residues pruned to eliminate duplicates Z: 62 45.523 2.093 0.731 0.676 0.934 0.689 CB 1.464 62 residues pruned to eliminate duplicates Z: 41 40.611 2.069 0.877 0.697 0.975 0.775 CB 1.417 41 residues pruned to eliminate duplicates Z: 40 36.431 2.082 0.778 0.704 0.923 0.718 CB 1.418 40 residues pruned to eliminate duplicates Z: 49 41.970 2.102 0.847 0.651 0.958 0.708 CB 1.415 49 residues pruned to eliminate duplicates Z: 47 45.885 2.145 0.874 0.659 0.957 0.783 CB 1.519 47 residues pruned to eliminate duplicates Z: 48 40.043 2.105 0.681 0.657 0.957 0.723 CB 1.489 48 residues pruned to eliminate duplicates Z: 65 46.100 2.046 0.791 0.638 0.953 0.688 CB 1.449 65 residues pruned to eliminate duplicates Z: 63 46.122 2.050 0.820 0.600 0.968 0.645 CA 1.474 63 residues pruned to eliminate duplicates Z: 19 13.558 1.703 0.773 0.428 0.833 0.389 CA 1.369 19 residues pruned to eliminate duplicates Z: 15 14.824 1.844 0.844 0.489 0.929 0.571 CA 1.268 15 residues pruned to eliminate duplicates Z: 15 16.331 1.874 1.053 0.540 0.786 0.500 CA 1.388 15 residues pruned to eliminate duplicates Z: 62 40.894 2.035 0.813 0.577 0.918 0.656 CB 1.436 62 residues pruned to eliminate duplicates Z: 77 48.350 2.040 0.807 0.644 0.934 0.605 CA 1.408 77 residues pruned to eliminate duplicates Z: 13 17.955 1.964 0.907 0.578 1.000 0.583 CA 1.283 13 residues pruned to eliminate duplicates Z: 14 14.655 1.911 0.809 0.407 0.923 0.308 CA 1.404 13 residues pruned to eliminate duplicates Z: 6 3.076 1.389 0.962 0.302 1.000 0.400 CA 0.630 Z: 6 2.865 1.537 0.332 0.303 1.000 0.400 CA 0.779 319 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 11 D: 11 E: 58 F: 74 G: 50 H: 19 I: 48 J: 29 CC for partial structure against native data = 45.83 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.357, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.411, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.500, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.522, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.527, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.529, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.532, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2412 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 457 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 38 33.913 1.961 0.755 0.670 0.973 0.703 CA 1.423 B: 21 32.256 2.012 1.159 0.891 0.950 0.550 CA 1.257 C: 11 15.453 2.073 0.984 0.443 0.900 0.500 CA 1.401 D: 19 10.748 1.882 0.484 0.383 0.833 0.389 CA 1.233 18 residues pruned to eliminate duplicates E: 13 12.762 1.903 0.859 0.529 0.833 0.583 CA 1.214 13 residues pruned to eliminate duplicates F: 35 35.474 2.057 0.750 0.710 0.971 0.618 CA 1.439 G: 46 39.005 2.040 0.864 0.649 0.956 0.667 CB 1.393 31 residues pruned to eliminate duplicates H: 11 18.945 1.909 1.026 0.649 0.900 0.700 CB 1.497 11 residues pruned to eliminate duplicates I: 60 47.171 2.124 0.882 0.654 0.932 0.576 CB 1.428 21 residues pruned to eliminate duplicates J: 14 23.164 2.003 0.901 0.905 0.923 0.846 CA 1.301 14 residues pruned to eliminate duplicates K: 60 45.371 2.023 0.908 0.688 0.949 0.593 CA 1.358 46 residues pruned to eliminate duplicates L: 10 9.234 1.933 0.415 0.635 0.778 0.556 CB 1.274 M: 21 30.130 1.971 0.938 0.900 0.950 0.750 CA 1.326 21 residues pruned to eliminate duplicates N: 14 15.357 1.862 0.311 0.919 0.923 0.769 CA 1.332 O: 15 17.277 1.915 0.501 0.870 0.929 0.500 CA 1.264 P: 18 29.292 2.172 0.905 0.933 0.882 0.588 CA 1.358 18 residues pruned to eliminate duplicates Q: 13 23.994 1.996 0.651 0.922 1.000 0.750 CA 1.478 14 residues pruned to eliminate duplicates R: 34 27.860 1.999 0.587 0.690 0.939 0.636 CB 1.368 S: 14 20.361 2.023 0.785 0.908 0.846 0.615 CA 1.313 14 residues pruned to eliminate duplicates T: 16 20.887 1.913 0.687 0.925 1.000 0.933 CA 1.172 16 residues pruned to eliminate duplicates U: 21 22.880 1.938 0.495 0.924 1.000 0.800 CA 1.241 21 residues pruned to eliminate duplicates V: 19 28.995 2.035 0.684 0.912 0.944 0.500 CA 1.496 19 residues pruned to eliminate duplicates W: 62 40.478 2.053 0.706 0.662 0.902 0.623 CB 1.412 51 residues pruned to eliminate duplicates X: 14 30.129 2.029 1.174 0.876 1.000 0.615 CA 1.376 14 residues pruned to eliminate duplicates Y: 20 17.030 1.956 0.367 0.912 1.000 0.842 CA 1.035 20 residues pruned to eliminate duplicates Z: 19 29.635 2.127 0.843 0.935 0.944 0.500 CA 1.314 19 residues pruned to eliminate duplicates Z: 58 42.980 2.059 0.796 0.672 0.912 0.684 CB 1.439 58 residues pruned to eliminate duplicates Z: 19 22.740 2.081 0.494 0.932 1.000 0.944 CA 1.204 19 residues pruned to eliminate duplicates Z: 22 23.074 1.851 0.462 0.911 1.000 0.762 CA 1.318 22 residues pruned to eliminate duplicates Z: 38 37.863 2.069 0.946 0.681 0.919 0.676 CA 1.425 38 residues pruned to eliminate duplicates Z: 22 20.077 1.855 0.426 0.861 0.952 0.762 CA 1.278 22 residues pruned to eliminate duplicates Z: 14 19.099 1.966 0.721 0.840 0.923 0.692 CA 1.265 15 residues pruned to eliminate duplicates Z: 7 13.913 2.071 0.549 0.699 1.000 1.000 CB 1.478 Z: 10 11.542 1.768 0.467 0.578 1.000 0.778 CA 1.376 Z: 33 31.950 1.978 0.666 0.732 0.969 0.438 CB 1.436 34 residues pruned to eliminate duplicates Z: 21 27.709 1.959 0.709 0.896 0.950 0.500 CA 1.395 21 residues pruned to eliminate duplicates Z: 47 38.875 2.095 0.821 0.611 0.935 0.630 CB 1.446 47 residues pruned to eliminate duplicates Z: 20 27.158 2.000 0.856 0.925 0.947 0.684 CA 1.244 20 residues pruned to eliminate duplicates Z: 19 15.816 1.941 0.286 0.882 0.944 0.722 CA 1.144 19 residues pruned to eliminate duplicates Z: 19 20.903 2.023 0.322 0.922 1.000 0.944 CA 1.295 19 residues pruned to eliminate duplicates Z: 11 8.581 1.671 0.677 0.575 0.800 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 60 47.109 2.088 0.846 0.663 0.966 0.576 CB 1.417 61 residues pruned to eliminate duplicates Z: 31 46.875 2.164 1.115 0.760 1.000 0.500 CA 1.484 31 residues pruned to eliminate duplicates Z: 12 15.971 1.940 0.648 0.666 0.909 0.545 CA 1.421 10 residues pruned to eliminate duplicates Z: 62 44.307 2.028 0.834 0.600 0.951 0.607 CA 1.458 46 residues pruned to eliminate duplicates Z: 10 9.132 1.798 0.916 0.536 0.778 0.667 N 1.097 Z: 19 29.855 2.086 0.816 0.935 0.944 0.722 CA 1.372 19 residues pruned to eliminate duplicates Z: 15 16.302 2.029 0.988 0.480 0.786 0.643 CB 1.402 15 residues pruned to eliminate duplicates Z: 55 41.146 2.044 0.841 0.636 0.944 0.500 CA 1.387 55 residues pruned to eliminate duplicates Z: 16 16.654 1.904 0.587 0.881 0.933 0.733 CA 1.104 16 residues pruned to eliminate duplicates Z: 6 5.317 1.785 -0.022 0.590 1.000 0.400 CB 1.250 Z: 13 19.291 2.052 0.571 0.914 0.917 0.500 CA 1.333 13 residues pruned to eliminate duplicates Z: 47 38.461 2.130 0.720 0.650 0.913 0.783 CA 1.475 47 residues pruned to eliminate duplicates Z: 13 18.302 1.999 0.540 0.931 0.833 0.583 CA 1.439 13 residues pruned to eliminate duplicates Z: 6 11.829 1.761 0.703 0.813 1.000 0.600 CA 1.343 5 residues pruned to eliminate duplicates Z: 20 28.200 2.064 0.964 0.891 0.842 0.368 CB 1.362 20 residues pruned to eliminate duplicates Z: 66 44.902 2.066 0.886 0.619 0.923 0.523 CA 1.384 66 residues pruned to eliminate duplicates Z: 14 12.671 1.953 0.592 0.359 0.923 0.308 CA 1.424 14 residues pruned to eliminate duplicates Z: 20 25.994 2.001 0.984 0.848 0.895 0.579 CA 1.246 20 residues pruned to eliminate duplicates Z: 20 26.584 1.999 0.711 0.896 1.000 0.632 CA 1.278 20 residues pruned to eliminate duplicates Z: 14 30.179 2.109 1.000 0.914 1.000 0.462 CA 1.403 13 residues pruned to eliminate duplicates Z: 20 29.259 1.993 0.758 0.913 0.947 0.474 CA 1.432 20 residues pruned to eliminate duplicates Z: 20 22.107 1.857 0.622 0.891 1.000 0.737 CA 1.211 20 residues pruned to eliminate duplicates Z: 9 7.438 2.016 0.632 0.256 0.750 0.250 CB 1.410 9 residues pruned to eliminate duplicates Z: 12 13.257 1.935 0.638 0.606 0.818 0.455 CB 1.393 12 residues pruned to eliminate duplicates Z: 58 53.191 2.160 0.944 0.677 0.965 0.509 CA 1.477 59 residues pruned to eliminate duplicates Z: 14 16.720 1.966 0.715 0.519 0.923 0.462 CA 1.462 15 residues pruned to eliminate duplicates Z: 19 30.957 2.147 0.884 0.928 0.944 0.667 CA 1.337 19 residues pruned to eliminate duplicates Z: 15 21.512 1.939 0.748 0.843 0.929 0.500 CA 1.360 15 residues pruned to eliminate duplicates Z: 15 17.615 1.917 0.686 0.848 0.929 0.643 CA 1.163 14 residues pruned to eliminate duplicates Z: 7 8.482 1.747 0.303 0.821 1.000 0.667 CB 1.152 6 residues pruned to eliminate duplicates Z: 13 19.984 1.958 0.575 0.926 1.000 0.667 CA 1.312 13 residues pruned to eliminate duplicates Z: 13 24.668 2.004 0.649 0.916 1.000 0.750 CA 1.522 13 residues pruned to eliminate duplicates Z: 19 17.208 1.885 0.711 0.568 0.944 0.778 CB 1.247 19 residues pruned to eliminate duplicates Z: 22 19.947 1.864 0.473 0.854 0.857 0.762 CA 1.366 22 residues pruned to eliminate duplicates Z: 14 27.922 2.084 0.861 0.935 1.000 0.615 CA 1.391 14 residues pruned to eliminate duplicates Z: 20 29.707 2.009 0.784 0.902 0.947 0.579 CA 1.432 20 residues pruned to eliminate duplicates Z: 15 20.532 1.953 0.803 0.914 1.000 0.929 CA 1.102 15 residues pruned to eliminate duplicates Z: 13 30.601 2.133 1.087 0.901 1.000 0.750 CA 1.416 13 residues pruned to eliminate duplicates Z: 20 18.097 1.947 0.480 0.891 0.895 0.842 CA 1.158 20 residues pruned to eliminate duplicates Z: 47 38.845 2.074 0.825 0.626 0.935 0.696 CA 1.438 47 residues pruned to eliminate duplicates Z: 14 25.773 1.994 0.872 0.901 1.000 0.692 CA 1.366 14 residues pruned to eliminate duplicates Z: 21 24.569 1.953 0.702 0.904 1.000 0.750 CA 1.177 21 residues pruned to eliminate duplicates Z: 16 20.595 1.863 0.706 0.844 0.933 0.333 CB 1.333 16 residues pruned to eliminate duplicates Z: 30 30.230 1.983 0.682 0.801 0.966 0.690 CA 1.339 32 residues pruned to eliminate duplicates Z: 32 31.936 1.996 0.673 0.746 0.935 0.742 CA 1.473 32 residues pruned to eliminate duplicates Z: 18 27.313 2.128 0.811 0.881 0.941 0.353 CA 1.322 18 residues pruned to eliminate duplicates Z: 13 22.949 2.070 1.078 0.667 1.000 0.750 CB 1.320 13 residues pruned to eliminate duplicates Z: 28 19.538 1.955 0.715 0.603 0.815 0.630 CB 1.248 13 residues pruned to eliminate duplicates Z: 63 42.105 2.060 0.793 0.611 0.919 0.597 CB 1.417 63 residues pruned to eliminate duplicates Z: 14 23.875 2.068 0.801 0.930 1.000 0.923 CA 1.244 13 residues pruned to eliminate duplicates Z: 8 6.761 1.789 0.635 0.467 0.857 0.571 CB 1.054 8 residues pruned to eliminate duplicates Z: 8 15.138 1.892 1.067 0.560 0.857 0.857 CA 1.609 9 residues pruned to eliminate duplicates Z: 62 46.131 2.049 0.904 0.685 0.934 0.574 CA 1.367 67 residues pruned to eliminate duplicates Z: 22 20.021 1.782 0.433 0.889 1.000 0.524 CA 1.232 22 residues pruned to eliminate duplicates Z: 8 4.729 1.513 0.325 0.459 0.857 0.714 N 1.084 Z: 14 19.539 1.983 0.578 0.931 1.000 0.923 CA 1.210 14 residues pruned to eliminate duplicates Z: 20 23.271 1.890 0.743 0.899 0.947 0.632 CA 1.223 20 residues pruned to eliminate duplicates Z: 19 22.584 2.125 0.571 0.923 0.944 0.889 CA 1.187 19 residues pruned to eliminate duplicates Z: 11 20.072 2.068 0.615 0.901 1.000 0.600 CA 1.356 11 residues pruned to eliminate duplicates Z: 14 18.420 1.969 0.463 0.924 1.000 0.846 CA 1.245 14 residues pruned to eliminate duplicates Z: 19 24.911 1.941 0.559 0.927 1.000 0.500 CA 1.359 19 residues pruned to eliminate duplicates Z: 19 25.548 1.937 0.842 0.919 0.889 0.556 CA 1.338 19 residues pruned to eliminate duplicates Z: 19 28.427 2.151 0.872 0.909 0.889 0.500 CA 1.328 19 residues pruned to eliminate duplicates Z: 23 27.117 1.983 0.783 0.794 0.955 0.500 CA 1.324 23 residues pruned to eliminate duplicates Z: 29 24.140 1.960 0.796 0.616 0.857 0.643 CB 1.355 27 residues pruned to eliminate duplicates Z: 20 21.529 2.045 0.627 0.894 0.895 0.737 CA 1.190 20 residues pruned to eliminate duplicates Z: 7 5.961 1.802 0.108 0.744 1.000 0.667 CB 0.980 Z: 12 14.227 1.982 0.579 0.430 1.000 0.636 CA 1.474 12 residues pruned to eliminate duplicates Z: 14 16.645 1.967 0.404 0.898 1.000 0.923 CA 1.195 14 residues pruned to eliminate duplicates Z: 14 12.551 1.758 0.799 0.519 0.846 0.462 CA 1.277 Z: 15 19.216 2.067 0.453 0.921 1.000 0.786 CA 1.203 15 residues pruned to eliminate duplicates Z: 31 29.175 1.978 0.645 0.760 0.933 0.667 CA 1.391 30 residues pruned to eliminate duplicates Z: 15 25.855 1.973 0.814 0.931 1.000 0.643 CA 1.349 15 residues pruned to eliminate duplicates Z: 7 4.074 1.736 0.408 0.413 0.833 0.667 CB 0.895 7 residues pruned to eliminate duplicates Z: 20 9.484 1.573 0.654 0.364 0.895 0.421 CA 1.082 20 residues pruned to eliminate duplicates Z: 19 20.159 1.912 0.515 0.918 0.889 0.500 CA 1.302 19 residues pruned to eliminate duplicates Z: 20 29.147 2.020 0.894 0.891 1.000 0.316 CA 1.256 20 residues pruned to eliminate duplicates Z: 10 7.290 1.784 0.479 0.449 0.778 0.444 CA 1.247 7 residues pruned to eliminate duplicates Z: 16 23.960 1.915 1.073 0.863 0.933 0.667 CA 1.225 16 residues pruned to eliminate duplicates Z: 14 19.281 1.970 0.605 0.889 1.000 0.615 CA 1.218 14 residues pruned to eliminate duplicates Z: 60 50.453 2.140 0.860 0.666 0.983 0.593 CA 1.440 60 residues pruned to eliminate duplicates Z: 28 29.432 1.980 0.920 0.645 0.963 0.519 CB 1.351 29 residues pruned to eliminate duplicates Z: 10 3.654 1.652 0.161 0.449 0.778 0.556 CB 0.861 Z: 6 5.070 1.831 0.573 0.374 0.800 0.400 CA 1.126 6 residues pruned to eliminate duplicates Z: 48 36.939 2.091 0.700 0.611 0.936 0.617 CB 1.458 48 residues pruned to eliminate duplicates Z: 14 12.348 1.979 0.541 0.882 0.769 0.692 CA 1.056 14 residues pruned to eliminate duplicates Z: 28 23.834 1.971 0.834 0.630 0.852 0.556 CB 1.318 28 residues pruned to eliminate duplicates Z: 31 21.338 1.895 0.455 0.670 0.933 0.600 CA 1.294 31 residues pruned to eliminate duplicates Z: 14 18.338 2.000 0.575 0.927 1.000 0.615 CA 1.132 14 residues pruned to eliminate duplicates Z: 20 27.395 1.969 0.702 0.915 0.947 0.684 CA 1.399 20 residues pruned to eliminate duplicates Z: 21 20.083 1.929 0.663 0.894 0.900 0.650 CA 1.116 21 residues pruned to eliminate duplicates Z: 12 17.568 1.965 0.619 0.909 0.818 0.182 CB 1.445 12 residues pruned to eliminate duplicates Z: 13 24.040 2.007 0.752 0.927 0.917 0.333 CB 1.509 13 residues pruned to eliminate duplicates Z: 21 23.450 1.855 0.732 0.877 1.000 0.850 CA 1.185 21 residues pruned to eliminate duplicates Z: 19 22.473 1.894 0.578 0.888 0.944 0.500 CB 1.353 19 residues pruned to eliminate duplicates Z: 7 5.150 1.627 0.132 0.765 0.833 0.833 CA 1.083 Z: 10 14.537 1.959 0.508 0.895 1.000 0.889 CA 1.175 10 residues pruned to eliminate duplicates Z: 21 16.715 1.809 0.256 0.896 1.000 0.800 CA 1.178 21 residues pruned to eliminate duplicates Z: 23 20.516 1.972 0.765 0.656 0.864 0.455 CB 1.258 23 residues pruned to eliminate duplicates Z: 10 11.303 1.804 0.799 0.774 0.889 0.889 CB 1.026 10 residues pruned to eliminate duplicates Z: 13 7.706 1.711 0.497 0.345 0.917 0.583 CA 1.121 12 residues pruned to eliminate duplicates Z: 13 20.129 2.005 0.568 0.918 0.917 0.583 CA 1.422 13 residues pruned to eliminate duplicates Z: 7 10.080 1.982 0.748 0.718 0.833 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 32 27.717 2.001 0.681 0.610 0.935 0.677 CB 1.425 32 residues pruned to eliminate duplicates Z: 14 19.340 1.908 0.453 0.926 1.000 0.846 CA 1.357 14 residues pruned to eliminate duplicates Z: 20 25.541 1.993 0.571 0.887 1.000 0.737 CA 1.349 20 residues pruned to eliminate duplicates Z: 64 34.848 2.055 0.509 0.592 0.921 0.651 CB 1.408 64 residues pruned to eliminate duplicates Z: 19 22.034 1.939 0.645 0.921 1.000 0.722 CA 1.146 19 residues pruned to eliminate duplicates Z: 19 15.428 1.913 0.184 0.905 0.944 0.833 CA 1.210 19 residues pruned to eliminate duplicates Z: 21 31.651 1.930 0.863 0.914 1.000 0.550 CA 1.393 21 residues pruned to eliminate duplicates Z: 74 49.930 2.102 0.836 0.618 0.932 0.548 CA 1.453 75 residues pruned to eliminate duplicates Z: 60 49.808 2.110 0.953 0.650 0.966 0.678 CA 1.416 60 residues pruned to eliminate duplicates Z: 45 35.111 1.975 0.818 0.654 0.909 0.614 CA 1.406 46 residues pruned to eliminate duplicates Z: 9 14.658 1.927 0.681 0.900 0.750 0.500 CA 1.524 9 residues pruned to eliminate duplicates Z: 19 16.796 1.912 0.744 0.492 0.944 0.556 CB 1.266 19 residues pruned to eliminate duplicates Z: 13 19.911 2.107 0.579 0.883 1.000 0.500 CA 1.250 13 residues pruned to eliminate duplicates Z: 8 8.242 1.790 0.764 0.558 0.857 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 12 28.000 2.037 0.866 0.936 1.000 0.455 CA 1.546 12 residues pruned to eliminate duplicates Z: 7 4.221 1.513 1.050 0.464 0.500 0.500 CB 1.152 Z: 9 15.399 1.808 0.690 0.715 1.000 0.750 CA 1.466 Z: 63 41.460 2.059 0.674 0.665 0.935 0.645 CB 1.402 62 residues pruned to eliminate duplicates Z: 62 43.980 2.052 0.813 0.645 0.934 0.574 CB 1.415 63 residues pruned to eliminate duplicates Z: 21 31.002 1.964 0.995 0.878 0.950 0.550 CA 1.353 21 residues pruned to eliminate duplicates Z: 14 13.217 1.911 0.670 0.419 0.923 0.538 CA 1.355 14 residues pruned to eliminate duplicates Z: 13 25.733 2.005 0.938 0.910 1.000 0.917 CA 1.356 13 residues pruned to eliminate duplicates Z: 8 9.378 1.665 0.872 0.608 1.000 0.571 CA 1.026 6 residues pruned to eliminate duplicates Z: 9 16.147 1.825 0.846 0.716 1.000 0.750 CA 1.393 8 residues pruned to eliminate duplicates Z: 70 40.066 1.975 0.828 0.615 0.884 0.565 CA 1.356 70 residues pruned to eliminate duplicates Z: 19 26.452 2.044 0.843 0.926 0.889 0.556 CA 1.306 19 residues pruned to eliminate duplicates Z: 23 9.892 1.824 0.583 0.392 0.864 0.455 CB 0.948 22 residues pruned to eliminate duplicates Z: 7 7.227 1.616 0.200 0.810 1.000 0.500 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 4.440 1.581 0.819 0.443 0.800 0.600 CA 0.916 6 residues pruned to eliminate duplicates Z: 12 24.206 1.999 0.712 0.920 1.000 0.182 CA 1.502 12 residues pruned to eliminate duplicates Z: 23 24.306 1.938 0.722 0.849 1.000 0.682 CA 1.151 23 residues pruned to eliminate duplicates Z: 11 14.624 2.034 0.699 0.570 1.000 0.700 CA 1.251 11 residues pruned to eliminate duplicates Z: 18 23.725 1.946 0.608 0.934 0.882 0.529 CB 1.453 18 residues pruned to eliminate duplicates Z: 33 27.523 1.960 0.529 0.719 0.938 0.625 CA 1.421 33 residues pruned to eliminate duplicates Z: 13 24.040 2.012 0.695 0.924 1.000 0.333 CA 1.430 13 residues pruned to eliminate duplicates Z: 20 26.923 2.065 0.845 0.898 1.000 0.632 CA 1.159 20 residues pruned to eliminate duplicates Z: 8 13.047 1.778 0.527 0.795 1.000 0.857 CB 1.402 7 residues pruned to eliminate duplicates Z: 12 12.453 1.973 0.509 0.511 0.909 0.727 CA 1.372 12 residues pruned to eliminate duplicates Z: 15 18.831 1.983 0.684 0.926 1.000 0.429 CA 1.057 15 residues pruned to eliminate duplicates Z: 7 7.784 1.794 0.534 0.829 0.833 0.667 CA 1.042 7 residues pruned to eliminate duplicates Z: 33 27.672 1.970 0.625 0.702 0.938 0.500 CA 1.356 33 residues pruned to eliminate duplicates Z: 6 2.138 1.428 0.198 0.296 0.600 0.400 N 1.171 Z: 6 6.659 1.627 0.912 0.606 0.800 0.400 O 1.082 Z: 14 14.768 1.868 0.560 0.841 0.923 0.769 CA 1.136 14 residues pruned to eliminate duplicates Z: 19 18.420 1.946 0.297 0.897 0.944 0.778 CA 1.304 19 residues pruned to eliminate duplicates Z: 10 7.321 1.823 0.280 0.534 0.667 0.444 CB 1.518 10 residues pruned to eliminate duplicates Z: 7 6.809 2.031 0.297 0.897 0.833 0.833 CA 0.906 7 residues pruned to eliminate duplicates Z: 6 3.252 1.677 -0.037 0.331 1.000 0.600 CB 1.084 Z: 19 13.742 1.898 0.107 0.935 1.000 1.000 CA 1.074 19 residues pruned to eliminate duplicates Z: 13 6.101 1.661 0.229 0.486 0.833 0.583 CB 1.050 Z: 11 9.837 1.693 0.705 0.682 1.000 0.800 N 0.911 Z: 21 21.162 1.946 0.336 0.937 1.000 0.800 CA 1.267 21 residues pruned to eliminate duplicates Z: 12 18.163 2.041 0.827 0.490 1.000 0.636 CA 1.483 12 residues pruned to eliminate duplicates Z: 62 42.459 2.080 0.795 0.661 0.902 0.689 CB 1.390 62 residues pruned to eliminate duplicates Z: 62 48.375 2.126 0.768 0.652 0.984 0.623 CB 1.455 62 residues pruned to eliminate duplicates Z: 45 38.606 2.031 0.815 0.675 0.955 0.750 CA 1.408 45 residues pruned to eliminate duplicates Z: 8 6.183 1.740 0.419 0.572 0.714 0.286 CA 1.236 8 residues pruned to eliminate duplicates Z: 8 4.875 1.782 -0.259 0.823 1.000 0.857 CB 1.056 Z: 49 31.440 2.031 0.721 0.631 0.875 0.542 CB 1.312 49 residues pruned to eliminate duplicates Z: 15 19.569 1.964 0.844 0.930 1.000 0.786 CA 1.010 15 residues pruned to eliminate duplicates Z: 6 4.883 1.822 -0.076 0.483 1.000 0.600 C 1.320 6 residues pruned to eliminate duplicates Z: 16 20.710 1.889 0.819 0.835 0.933 0.800 CA 1.250 16 residues pruned to eliminate duplicates Z: 7 4.203 1.588 1.296 0.481 0.667 0.667 CB 0.719 Z: 21 21.864 2.028 0.661 0.895 0.950 0.800 CA 1.095 21 residues pruned to eliminate duplicates Z: 15 24.998 2.013 1.094 0.862 0.929 0.857 CA 1.253 15 residues pruned to eliminate duplicates Z: 16 17.071 1.910 0.594 0.917 1.000 0.933 CA 1.022 16 residues pruned to eliminate duplicates Z: 10 13.113 1.862 1.029 0.590 0.889 0.667 N 1.195 10 residues pruned to eliminate duplicates Z: 15 10.559 1.760 0.682 0.328 0.929 0.429 CA 1.241 15 residues pruned to eliminate duplicates Z: 54 40.267 2.112 0.723 0.589 0.962 0.642 CA 1.451 54 residues pruned to eliminate duplicates Z: 30 20.591 1.958 0.644 0.572 0.897 0.621 CB 1.236 30 residues pruned to eliminate duplicates Z: 9 5.118 1.720 -0.132 0.753 1.000 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 12 6.612 1.907 0.286 0.318 0.818 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 23 8.547 1.745 0.545 0.305 0.727 0.409 CB 1.155 23 residues pruned to eliminate duplicates Z: 59 36.883 2.003 0.610 0.641 0.931 0.586 CB 1.414 59 residues pruned to eliminate duplicates Z: 21 25.196 1.968 0.735 0.894 1.000 0.650 CA 1.184 21 residues pruned to eliminate duplicates Z: 19 26.859 1.939 0.775 0.920 1.000 0.778 CA 1.296 19 residues pruned to eliminate duplicates Z: 13 17.117 2.023 0.684 0.932 0.917 0.917 CA 1.105 13 residues pruned to eliminate duplicates Z: 20 28.668 2.107 0.922 0.897 0.895 0.632 CA 1.299 20 residues pruned to eliminate duplicates Z: 15 18.680 1.986 0.660 0.934 1.000 0.857 CA 1.056 15 residues pruned to eliminate duplicates Z: 9 8.548 1.629 0.614 0.594 0.875 0.500 CA 1.201 9 residues pruned to eliminate duplicates Z: 7 7.056 1.893 -0.064 0.794 1.000 0.833 CB 1.257 5 residues pruned to eliminate duplicates Z: 19 20.049 2.061 0.814 0.847 0.833 0.444 CA 1.126 19 residues pruned to eliminate duplicates Z: 8 8.110 1.988 0.605 0.580 1.000 0.571 CB 0.889 7 residues pruned to eliminate duplicates Z: 20 23.101 1.873 0.944 0.856 0.895 0.474 CA 1.199 20 residues pruned to eliminate duplicates Z: 15 21.370 1.910 0.701 0.864 1.000 0.500 CA 1.289 15 residues pruned to eliminate duplicates Z: 76 50.508 2.040 0.872 0.650 0.933 0.613 CB 1.423 77 residues pruned to eliminate duplicates Z: 6 2.656 1.542 0.054 0.385 0.800 0.600 CA 1.032 Z: 11 6.846 1.603 0.350 0.446 0.900 0.500 CB 1.175 19 residues pruned to eliminate duplicates Z: 56 34.891 1.965 0.603 0.661 0.927 0.709 CB 1.388 56 residues pruned to eliminate duplicates Z: 7 5.671 1.698 -0.023 0.724 1.000 0.500 CA 1.140 7 residues pruned to eliminate duplicates Z: 11 20.531 1.964 1.013 0.632 1.000 0.800 CB 1.450 11 residues pruned to eliminate duplicates Z: 63 51.389 2.124 0.906 0.648 0.968 0.629 CA 1.451 63 residues pruned to eliminate duplicates Z: 12 13.940 1.920 0.632 0.570 1.000 0.455 CA 1.254 14 residues pruned to eliminate duplicates Z: 13 18.583 1.941 0.621 0.895 0.917 0.500 CB 1.333 13 residues pruned to eliminate duplicates Z: 8 8.109 1.630 0.607 0.650 1.000 0.714 CA 1.017 8 residues pruned to eliminate duplicates Z: 19 22.763 1.953 0.493 0.927 0.944 0.778 CA 1.366 19 residues pruned to eliminate duplicates Z: 11 6.899 1.584 0.642 0.629 0.800 0.700 CB 0.929 9 residues pruned to eliminate duplicates Z: 20 30.357 2.003 0.726 0.909 1.000 0.579 CA 1.430 20 residues pruned to eliminate duplicates Z: 49 32.383 1.999 0.623 0.628 0.938 0.750 CB 1.362 49 residues pruned to eliminate duplicates Z: 20 27.492 1.957 1.034 0.875 0.895 0.316 CA 1.288 20 residues pruned to eliminate duplicates Z: 20 27.227 2.109 0.663 0.880 1.000 0.789 CA 1.291 20 residues pruned to eliminate duplicates Z: 6 5.316 1.569 0.264 0.656 1.000 0.800 CB 1.037 Z: 6 15.637 1.974 1.132 0.836 1.000 1.000 CB 1.245 Z: 12 18.489 2.106 0.936 0.840 0.818 0.455 CA 1.248 14 residues pruned to eliminate duplicates Z: 8 4.599 1.548 0.193 0.377 0.857 0.571 N 1.251 Z: 8 11.533 1.851 0.826 0.455 0.857 0.571 CA 1.574 Z: 20 23.101 1.977 0.599 0.881 1.000 0.737 CA 1.215 20 residues pruned to eliminate duplicates Z: 26 29.026 1.924 0.759 0.718 1.000 0.720 CA 1.408 26 residues pruned to eliminate duplicates Z: 7 5.316 1.517 0.250 0.550 0.833 0.500 CB 1.308 Z: 14 12.543 1.893 0.549 0.514 0.923 0.462 CA 1.269 14 residues pruned to eliminate duplicates Z: 21 22.936 1.834 0.713 0.902 0.950 0.700 CA 1.226 21 residues pruned to eliminate duplicates Z: 9 10.204 1.687 0.844 0.589 1.000 0.625 CB 1.064 10 residues pruned to eliminate duplicates Z: 7 8.401 1.709 0.176 0.784 1.000 0.667 CA 1.329 7 residues pruned to eliminate duplicates Z: 48 33.619 2.014 0.744 0.662 0.957 0.574 CB 1.255 48 residues pruned to eliminate duplicates Z: 7 2.727 1.728 -0.044 0.397 0.667 0.500 CB 1.128 Z: 9 9.729 1.883 0.379 0.745 0.875 0.500 CA 1.216 9 residues pruned to eliminate duplicates Z: 38 26.093 1.986 0.655 0.570 0.892 0.595 CA 1.368 38 residues pruned to eliminate duplicates Z: 10 21.479 2.142 1.044 0.652 1.000 0.778 CA 1.420 10 residues pruned to eliminate duplicates Z: 20 17.009 1.850 0.314 0.870 1.000 0.789 CA 1.172 20 residues pruned to eliminate duplicates Z: 61 46.991 2.044 0.905 0.678 0.933 0.617 CA 1.417 61 residues pruned to eliminate duplicates Z: 49 37.982 2.060 0.753 0.612 0.938 0.708 CB 1.457 49 residues pruned to eliminate duplicates Z: 21 23.497 1.946 0.600 0.890 0.900 0.600 CA 1.350 21 residues pruned to eliminate duplicates Z: 53 44.489 2.112 0.891 0.670 0.962 0.577 CA 1.373 53 residues pruned to eliminate duplicates Z: 60 36.862 1.994 0.756 0.671 0.898 0.508 CA 1.303 60 residues pruned to eliminate duplicates Z: 8 4.892 1.690 0.614 0.315 0.714 0.429 CA 1.164 Z: 11 5.746 1.806 0.489 0.277 0.700 0.400 CA 1.242 11 residues pruned to eliminate duplicates Z: 24 17.588 1.881 0.605 0.621 0.870 0.478 CB 1.246 24 residues pruned to eliminate duplicates Z: 41 32.008 2.015 0.801 0.593 0.950 0.600 CB 1.343 41 residues pruned to eliminate duplicates Z: 8 2.257 1.474 0.213 0.336 1.000 0.429 CB 0.571 Z: 36 24.582 1.894 0.567 0.491 0.971 0.629 CA 1.453 36 residues pruned to eliminate duplicates Z: 6 3.156 1.356 0.234 0.551 0.800 0.600 C 1.004 Z: 37 29.841 1.956 0.657 0.641 0.972 0.583 CB 1.384 37 residues pruned to eliminate duplicates Z: 15 15.744 1.941 1.147 0.486 0.786 0.714 CB 1.303 15 residues pruned to eliminate duplicates Z: 7 4.211 1.598 0.206 0.641 0.833 0.833 C 0.938 Z: 7 2.918 1.467 -0.058 0.524 0.833 0.833 N 1.010 Z: 13 13.984 1.867 0.990 0.404 0.833 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 10 6.922 1.699 0.751 0.401 0.889 0.444 CB 0.968 Z: 11 14.132 1.858 0.772 0.602 0.900 0.800 CA 1.369 11 residues pruned to eliminate duplicates Z: 22 23.494 1.866 0.514 0.930 1.000 0.619 CA 1.269 22 residues pruned to eliminate duplicates Z: 25 17.498 1.709 0.732 0.632 0.833 0.750 CB 1.279 10 residues pruned to eliminate duplicates Z: 18 33.643 2.159 1.013 0.916 0.941 0.588 CA 1.409 18 residues pruned to eliminate duplicates Z: 27 30.972 2.056 0.921 0.705 0.923 0.538 CA 1.383 27 residues pruned to eliminate duplicates Z: 16 21.695 1.901 0.953 0.871 0.933 0.333 CA 1.179 16 residues pruned to eliminate duplicates Z: 8 6.871 1.482 0.840 0.608 0.857 0.714 CA 1.003 8 residues pruned to eliminate duplicates Z: 8 8.504 1.775 0.423 0.433 1.000 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 20 28.425 2.107 0.734 0.898 0.947 0.737 CA 1.347 20 residues pruned to eliminate duplicates Z: 7 3.507 1.386 0.602 0.418 0.833 0.500 CA 0.843 Z: 59 52.008 2.153 1.005 0.674 0.948 0.690 CA 1.421 59 residues pruned to eliminate duplicates Z: 20 13.867 1.878 0.112 0.876 0.895 0.737 CA 1.237 20 residues pruned to eliminate duplicates Z: 7 3.380 1.536 -0.123 0.651 0.833 0.833 N 1.068 6 residues pruned to eliminate duplicates Z: 9 2.660 1.427 0.080 0.180 0.750 0.250 CB 1.197 Z: 12 15.129 1.898 0.609 0.662 0.909 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 12 3.784 1.448 0.674 0.314 0.727 0.364 CB 0.794 Z: 12 15.248 1.791 0.781 0.638 1.000 0.455 CB 1.267 20 residues pruned to eliminate duplicates Z: 9 4.328 1.656 0.005 0.564 1.000 0.500 CB 0.864 8 residues pruned to eliminate duplicates Z: 13 12.367 1.866 0.618 0.577 0.833 0.583 CA 1.317 13 residues pruned to eliminate duplicates Z: 8 9.607 1.643 0.328 0.832 1.000 0.429 CB 1.250 8 residues pruned to eliminate duplicates Z: 13 12.172 1.844 0.822 0.836 0.833 0.667 CA 0.940 13 residues pruned to eliminate duplicates Z: 8 10.818 1.752 0.813 0.533 1.000 0.571 CA 1.247 16 residues pruned to eliminate duplicates Z: 15 15.110 1.890 0.360 0.887 0.929 0.857 CA 1.219 15 residues pruned to eliminate duplicates Z: 42 33.304 1.979 0.780 0.679 0.927 0.683 CB 1.351 42 residues pruned to eliminate duplicates Z: 9 4.870 1.596 0.213 0.489 0.875 0.625 CB 1.027 9 residues pruned to eliminate duplicates Z: 19 20.430 1.959 0.962 0.702 0.889 0.556 CA 1.172 19 residues pruned to eliminate duplicates Z: 6 8.536 1.808 0.566 0.845 0.800 0.600 CB 1.252 6 residues pruned to eliminate duplicates Z: 9 5.009 1.715 0.341 0.429 0.750 0.500 CB 1.105 Z: 7 4.261 1.739 -0.217 0.620 1.000 0.833 CB 1.140 Z: 26 24.336 1.985 0.722 0.632 0.960 0.520 CB 1.311 26 residues pruned to eliminate duplicates Z: 30 31.255 1.997 1.026 0.661 0.931 0.621 CB 1.327 30 residues pruned to eliminate duplicates Z: 10 13.028 1.941 0.756 0.525 0.889 0.778 CA 1.398 10 residues pruned to eliminate duplicates Z: 20 22.156 1.889 0.924 0.668 0.895 0.474 CB 1.338 20 residues pruned to eliminate duplicates Z: 8 14.321 1.936 0.749 0.621 1.000 0.857 CA 1.425 8 residues pruned to eliminate duplicates Z: 14 16.038 1.855 0.500 0.880 1.000 0.615 CA 1.158 14 residues pruned to eliminate duplicates Z: 30 25.433 1.902 0.849 0.708 0.828 0.586 CB 1.344 37 residues pruned to eliminate duplicates Z: 31 29.667 1.988 0.940 0.551 0.967 0.533 CB 1.382 31 residues pruned to eliminate duplicates Z: 8 6.110 1.558 0.132 0.525 1.000 0.714 CB 1.278 Z: 7 6.422 1.673 0.545 0.613 0.833 0.333 CA 1.094 7 residues pruned to eliminate duplicates Z: 6 3.100 1.887 -0.057 0.389 0.800 0.800 CA 1.095 6 residues pruned to eliminate duplicates Z: 14 9.302 1.735 0.840 0.521 0.769 0.692 CB 1.029 14 residues pruned to eliminate duplicates Z: 48 25.182 1.987 0.573 0.564 0.872 0.596 CB 1.267 48 residues pruned to eliminate duplicates Z: 9 9.209 1.731 0.309 0.773 1.000 0.625 CA 1.129 9 residues pruned to eliminate duplicates Z: 35 27.847 1.942 0.835 0.595 0.971 0.412 CA 1.261 35 residues pruned to eliminate duplicates Z: 28 24.099 2.001 0.834 0.621 0.889 0.481 CA 1.268 28 residues pruned to eliminate duplicates Z: 12 6.556 1.746 0.289 0.467 0.818 0.364 CB 1.110 12 residues pruned to eliminate duplicates Z: 10 4.630 1.448 0.307 0.364 0.889 0.444 CA 1.062 Z: 15 13.894 1.987 0.479 0.468 0.929 0.571 CB 1.406 15 residues pruned to eliminate duplicates Z: 28 25.093 2.012 0.786 0.602 0.926 0.481 CB 1.317 28 residues pruned to eliminate duplicates Z: 7 5.900 1.588 0.075 0.650 1.000 0.833 CB 1.227 Z: 15 20.935 1.951 0.855 0.871 0.929 0.643 CA 1.215 15 residues pruned to eliminate duplicates Z: 11 14.463 1.952 0.853 0.479 0.900 0.800 CA 1.435 11 residues pruned to eliminate duplicates Z: 60 54.644 2.154 0.952 0.667 0.949 0.576 CA 1.528 59 residues pruned to eliminate duplicates 6 1.618 1.278 0.114 0.297 0.800 0.400 CA 0.797 ? Z: 28 20.647 1.941 0.609 0.572 0.889 0.481 CB 1.335 28 residues pruned to eliminate duplicates Z: 21 23.533 2.000 0.831 0.871 0.900 0.700 CA 1.164 21 residues pruned to eliminate duplicates Z: 13 19.634 2.050 0.796 0.542 1.000 0.667 CB 1.477 13 residues pruned to eliminate duplicates Z: 15 14.776 1.877 0.575 0.904 0.929 0.643 CA 1.024 15 residues pruned to eliminate duplicates Z: 11 16.451 1.947 0.848 0.676 0.900 0.600 CA 1.367 11 residues pruned to eliminate duplicates Z: 49 33.213 1.910 0.809 0.602 0.917 0.688 CB 1.373 49 residues pruned to eliminate duplicates Z: 20 29.249 2.056 0.858 0.869 1.000 0.632 CA 1.283 20 residues pruned to eliminate duplicates Z: 44 32.290 2.039 0.697 0.620 0.907 0.651 CA 1.401 44 residues pruned to eliminate duplicates Z: 53 40.394 2.108 0.822 0.576 0.962 0.558 CA 1.410 53 residues pruned to eliminate duplicates 6 1.245 1.306 0.151 0.462 0.600 0.600 C 0.642 ? Z: 7 4.365 1.705 0.105 0.420 1.000 0.667 CB 1.027 Z: 7 2.312 1.462 0.190 0.414 0.667 0.500 CB 0.890 Using tripeptides from previous cycle as seeds Z: 9 6.310 1.502 0.419 0.571 0.750 0.625 CA 1.303 8 residues pruned to eliminate duplicates Z: 9 5.628 1.612 0.135 0.561 0.875 0.750 CA 1.172 9 residues pruned to eliminate duplicates Z: 8 7.230 1.795 0.188 0.574 0.857 0.571 CB 1.392 8 residues pruned to eliminate duplicates Z: 19 9.568 1.630 0.400 0.444 0.833 0.556 CA 1.257 10 residues pruned to eliminate duplicates Z: 6 7.448 1.825 0.164 0.804 1.000 0.800 CA 1.203 6 residues pruned to eliminate duplicates Z: 9 6.572 1.720 0.200 0.527 0.875 0.500 CB 1.253 9 residues pruned to eliminate duplicates Z: 8 6.597 1.567 0.188 0.772 1.000 0.571 CA 1.052 7 residues pruned to eliminate duplicates Z: 9 7.363 1.793 0.026 0.664 0.875 0.500 CB 1.390 9 residues pruned to eliminate duplicates Z: 46 35.293 1.985 0.700 0.674 0.933 0.711 CA 1.422 46 residues pruned to eliminate duplicates Z: 14 10.326 1.677 0.568 0.572 0.923 0.385 CB 1.101 10 residues pruned to eliminate duplicates Z: 8 6.998 1.746 -0.029 0.717 1.000 0.714 CB 1.281 8 residues pruned to eliminate duplicates Z: 12 13.074 1.773 0.659 0.689 0.909 0.727 CB 1.239 11 residues pruned to eliminate duplicates Z: 9 13.937 1.811 0.429 0.863 1.000 0.625 CA 1.397 9 residues pruned to eliminate duplicates Z: 9 12.186 1.795 0.402 0.782 1.000 0.750 CA 1.335 9 residues pruned to eliminate duplicates Z: 8 12.845 1.713 0.703 0.798 1.000 0.857 CA 1.282 8 residues pruned to eliminate duplicates Z: 14 14.362 1.785 0.694 0.615 0.923 0.538 CA 1.279 14 residues pruned to eliminate duplicates Z: 23 17.045 1.756 0.833 0.628 0.864 0.500 CB 1.159 13 residues pruned to eliminate duplicates Z: 6 3.006 1.529 0.558 0.373 0.800 0.400 CB 0.808 Z: 12 13.111 1.953 0.553 0.605 0.818 0.545 CA 1.441 18 residues pruned to eliminate duplicates Z: 13 12.019 1.894 0.433 0.563 0.917 0.500 CB 1.311 13 residues pruned to eliminate duplicates Z: 76 45.844 2.013 0.835 0.627 0.933 0.507 CA 1.362 76 residues pruned to eliminate duplicates 6 1.957 1.316 0.313 0.379 0.600 0.200 O 0.960 ? Z: 7 7.028 1.408 1.413 0.406 1.000 0.667 CA 0.933 7 residues pruned to eliminate duplicates Z: 13 12.986 1.902 0.750 0.458 1.000 0.417 CA 1.176 13 residues pruned to eliminate duplicates Z: 12 13.393 1.884 0.628 0.612 1.000 0.545 CB 1.184 12 residues pruned to eliminate duplicates Z: 12 14.168 1.909 0.804 0.530 0.909 0.636 CA 1.324 12 residues pruned to eliminate duplicates Z: 12 17.293 2.006 0.873 0.527 0.909 0.727 CA 1.486 22 residues pruned to eliminate duplicates Z: 14 19.606 1.878 0.533 0.913 1.000 0.769 CB 1.337 14 residues pruned to eliminate duplicates Z: 27 28.278 2.023 0.810 0.608 0.923 0.615 CB 1.481 27 residues pruned to eliminate duplicates Z: 22 23.209 2.038 0.693 0.674 0.905 0.429 CB 1.383 22 residues pruned to eliminate duplicates Z: 24 24.058 1.977 0.660 0.612 0.957 0.522 CB 1.437 24 residues pruned to eliminate duplicates Z: 22 20.748 2.045 0.615 0.615 0.905 0.429 CB 1.359 22 residues pruned to eliminate duplicates Z: 59 37.923 1.996 0.702 0.650 0.931 0.603 CB 1.369 59 residues pruned to eliminate duplicates Z: 24 17.121 1.792 0.928 0.452 0.870 0.435 CB 1.247 24 residues pruned to eliminate duplicates Z: 29 25.176 1.966 0.795 0.602 0.964 0.607 CB 1.269 29 residues pruned to eliminate duplicates Z: 22 26.064 2.076 0.746 0.668 0.952 0.524 CB 1.411 22 residues pruned to eliminate duplicates Z: 27 27.839 2.028 0.857 0.606 0.923 0.385 CB 1.420 27 residues pruned to eliminate duplicates Z: 25 19.962 1.885 0.689 0.595 0.917 0.375 CB 1.275 25 residues pruned to eliminate duplicates Z: 22 20.643 1.992 0.712 0.590 0.905 0.571 CB 1.339 22 residues pruned to eliminate duplicates Z: 38 33.740 2.010 0.746 0.653 0.973 0.649 CB 1.409 38 residues pruned to eliminate duplicates Z: 21 24.609 2.058 0.630 0.662 1.000 0.400 CB 1.412 21 residues pruned to eliminate duplicates Z: 25 21.876 1.988 0.604 0.584 0.917 0.583 CB 1.409 25 residues pruned to eliminate duplicates Z: 22 21.932 1.967 0.697 0.562 0.952 0.619 CB 1.418 22 residues pruned to eliminate duplicates Z: 28 24.558 1.951 0.798 0.584 0.926 0.630 CB 1.342 28 residues pruned to eliminate duplicates Z: 27 25.019 1.992 0.697 0.649 0.923 0.577 CB 1.369 27 residues pruned to eliminate duplicates Z: 22 22.738 2.047 0.745 0.645 0.905 0.619 CB 1.340 22 residues pruned to eliminate duplicates Z: 59 42.062 2.001 0.750 0.649 0.948 0.621 CA 1.448 59 residues pruned to eliminate duplicates Z: 60 36.925 1.982 0.715 0.648 0.915 0.576 CB 1.347 60 residues pruned to eliminate duplicates Z: 59 39.979 2.014 0.688 0.655 0.914 0.552 CB 1.462 59 residues pruned to eliminate duplicates Z: 40 31.721 2.002 0.598 0.668 0.949 0.718 CB 1.434 40 residues pruned to eliminate duplicates Z: 28 25.249 1.996 0.808 0.627 0.926 0.704 CB 1.290 28 residues pruned to eliminate duplicates Z: 59 39.541 1.996 0.629 0.688 0.948 0.672 CB 1.417 59 residues pruned to eliminate duplicates Z: 59 39.016 1.997 0.686 0.678 0.931 0.672 CB 1.388 59 residues pruned to eliminate duplicates Z: 62 38.313 1.981 0.691 0.640 0.934 0.574 CB 1.374 62 residues pruned to eliminate duplicates Z: 59 39.862 2.007 0.664 0.675 0.931 0.603 CB 1.433 59 residues pruned to eliminate duplicates Z: 60 39.130 1.990 0.724 0.658 0.915 0.678 CB 1.402 60 residues pruned to eliminate duplicates Z: 38 33.518 1.998 0.821 0.668 0.946 0.459 CB 1.371 38 residues pruned to eliminate duplicates Z: 60 39.473 2.014 0.709 0.670 0.932 0.559 CB 1.369 60 residues pruned to eliminate duplicates Z: 11 18.927 2.004 0.812 0.843 1.000 0.500 CA 1.228 11 residues pruned to eliminate duplicates Z: 32 30.749 2.011 0.639 0.733 0.968 0.742 CA 1.405 32 residues pruned to eliminate duplicates Z: 61 36.234 2.004 0.669 0.623 0.933 0.567 CB 1.335 61 residues pruned to eliminate duplicates Z: 29 31.737 2.040 0.635 0.762 0.964 0.750 CA 1.477 29 residues pruned to eliminate duplicates Z: 12 15.236 1.945 0.640 0.751 0.909 0.727 CA 1.267 12 residues pruned to eliminate duplicates Z: 61 38.055 1.977 0.685 0.654 0.933 0.667 CB 1.369 61 residues pruned to eliminate duplicates Z: 40 31.599 1.978 0.723 0.668 0.923 0.641 CA 1.377 40 residues pruned to eliminate duplicates Z: 35 32.492 1.987 0.832 0.677 0.912 0.676 CA 1.426 34 residues pruned to eliminate duplicates Z: 20 22.955 1.906 0.747 0.914 1.000 0.737 CA 1.119 20 residues pruned to eliminate duplicates Z: 60 40.954 2.012 0.767 0.650 0.949 0.610 CB 1.373 60 residues pruned to eliminate duplicates Z: 59 37.927 2.004 0.653 0.678 0.914 0.638 CB 1.397 59 residues pruned to eliminate duplicates Z: 73 44.525 2.010 0.753 0.640 0.917 0.569 CB 1.425 122 residues pruned to eliminate duplicates Z: 33 32.934 2.009 0.656 0.724 1.000 0.625 CA 1.430 33 residues pruned to eliminate duplicates Z: 32 35.242 2.047 0.767 0.746 0.968 0.774 CA 1.451 32 residues pruned to eliminate duplicates Z: 59 42.003 2.024 0.763 0.670 0.966 0.621 CB 1.369 59 residues pruned to eliminate duplicates Z: 54 36.336 1.972 0.732 0.640 0.925 0.623 CB 1.386 54 residues pruned to eliminate duplicates Z: 60 40.193 1.981 0.818 0.654 0.915 0.712 CB 1.375 60 residues pruned to eliminate duplicates Z: 59 44.248 2.025 0.777 0.691 0.931 0.655 CB 1.456 59 residues pruned to eliminate duplicates Z: 59 41.895 2.011 0.712 0.683 0.931 0.603 CA 1.451 59 residues pruned to eliminate duplicates Z: 60 42.306 2.025 0.835 0.659 0.949 0.576 CB 1.348 60 residues pruned to eliminate duplicates Z: 32 35.949 2.008 0.785 0.761 1.000 0.677 CA 1.429 32 residues pruned to eliminate duplicates Z: 59 39.507 2.008 0.712 0.667 0.914 0.655 CB 1.415 59 residues pruned to eliminate duplicates Z: 60 43.687 2.021 0.817 0.682 0.966 0.644 CB 1.357 60 residues pruned to eliminate duplicates Z: 30 33.729 2.009 0.886 0.761 0.931 0.690 CA 1.408 30 residues pruned to eliminate duplicates Z: 60 45.798 2.025 0.856 0.685 0.932 0.695 CB 1.436 60 residues pruned to eliminate duplicates Z: 12 15.569 1.970 1.044 0.517 0.909 0.545 CA 1.260 11 residues pruned to eliminate duplicates Z: 11 19.615 2.143 1.046 0.571 0.900 0.700 CA 1.468 11 residues pruned to eliminate duplicates Z: 39 35.535 2.095 0.898 0.575 0.921 0.526 CA 1.465 39 residues pruned to eliminate duplicates Z: 11 19.482 2.158 0.902 0.560 1.000 0.500 CA 1.417 12 residues pruned to eliminate duplicates Z: 12 17.319 2.053 0.845 0.464 1.000 0.455 CA 1.429 12 residues pruned to eliminate duplicates Z: 12 16.673 2.041 0.804 0.484 1.000 0.455 CA 1.388 12 residues pruned to eliminate duplicates Z: 39 36.594 2.083 0.981 0.572 0.947 0.526 CA 1.416 39 residues pruned to eliminate duplicates Z: 42 32.161 2.056 0.858 0.544 0.878 0.634 CB 1.434 42 residues pruned to eliminate duplicates Z: 15 11.628 1.790 0.915 0.437 0.786 0.429 CA 1.232 15 residues pruned to eliminate duplicates Z: 12 14.744 1.834 0.992 0.518 0.818 0.545 CA 1.460 12 residues pruned to eliminate duplicates Z: 72 50.804 2.091 0.858 0.638 0.958 0.648 CA 1.424 71 residues pruned to eliminate duplicates Z: 62 50.413 2.132 0.898 0.672 0.918 0.672 CB 1.483 62 residues pruned to eliminate duplicates Z: 41 37.705 2.051 0.941 0.592 1.000 0.700 CA 1.372 41 residues pruned to eliminate duplicates Z: 58 52.816 2.156 0.886 0.686 1.000 0.667 CA 1.450 58 residues pruned to eliminate duplicates Z: 21 32.281 2.191 0.978 0.643 1.000 0.600 CB 1.458 21 residues pruned to eliminate duplicates Z: 62 53.242 2.148 0.906 0.656 1.000 0.607 CB 1.440 62 residues pruned to eliminate duplicates Z: 60 48.501 2.130 0.855 0.655 0.949 0.644 CA 1.457 60 residues pruned to eliminate duplicates Z: 59 51.251 2.156 0.896 0.667 0.948 0.603 CA 1.488 59 residues pruned to eliminate duplicates Z: 15 16.438 1.970 0.849 0.646 0.857 0.500 CA 1.228 15 residues pruned to eliminate duplicates Z: 59 49.931 2.147 0.923 0.655 0.966 0.621 CA 1.424 59 residues pruned to eliminate duplicates Z: 24 29.322 2.104 0.933 0.614 0.957 0.565 CA 1.410 24 residues pruned to eliminate duplicates Z: 60 43.392 2.102 0.800 0.652 0.949 0.678 CA 1.365 60 residues pruned to eliminate duplicates Z: 26 31.020 2.090 0.941 0.606 0.960 0.480 CB 1.440 26 residues pruned to eliminate duplicates Z: 59 49.554 2.156 0.826 0.651 0.983 0.569 CA 1.461 59 residues pruned to eliminate duplicates Z: 59 51.919 2.141 0.904 0.659 0.983 0.690 CA 1.469 59 residues pruned to eliminate duplicates Z: 60 54.921 2.164 1.020 0.626 0.983 0.559 CA 1.478 60 residues pruned to eliminate duplicates Z: 23 27.532 2.096 0.905 0.593 0.909 0.591 CB 1.480 23 residues pruned to eliminate duplicates Z: 29 34.472 2.141 1.002 0.587 0.964 0.536 CA 1.450 29 residues pruned to eliminate duplicates Z: 28 32.210 2.073 1.005 0.617 0.926 0.481 CA 1.442 28 residues pruned to eliminate duplicates Z: 60 48.077 2.131 0.801 0.683 0.949 0.712 CA 1.453 60 residues pruned to eliminate duplicates Z: 59 48.609 2.142 0.947 0.619 0.948 0.638 CA 1.442 59 residues pruned to eliminate duplicates Z: 59 51.375 2.153 0.895 0.676 0.983 0.586 CA 1.430 59 residues pruned to eliminate duplicates Z: 58 44.207 2.141 0.757 0.624 0.965 0.579 CA 1.435 58 residues pruned to eliminate duplicates Z: 59 52.335 2.164 0.933 0.658 0.966 0.655 CA 1.469 59 residues pruned to eliminate duplicates Z: 42 33.941 2.010 0.887 0.557 0.951 0.585 CA 1.390 42 residues pruned to eliminate duplicates Z: 59 49.131 2.151 0.815 0.668 0.983 0.621 CA 1.440 59 residues pruned to eliminate duplicates Z: 30 33.547 2.115 1.011 0.593 0.931 0.621 CB 1.439 30 residues pruned to eliminate duplicates Z: 59 49.745 2.130 0.934 0.655 0.931 0.534 CB 1.474 59 residues pruned to eliminate duplicates Z: 72 55.149 2.120 0.930 0.634 0.972 0.690 CA 1.451 72 residues pruned to eliminate duplicates Z: 62 52.110 2.139 0.860 0.678 0.984 0.639 CB 1.447 67 residues pruned to eliminate duplicates Z: 21 28.265 1.984 1.069 0.808 0.900 0.650 CA 1.308 21 residues pruned to eliminate duplicates Z: 59 49.178 2.155 0.931 0.634 0.931 0.552 CA 1.469 59 residues pruned to eliminate duplicates Z: 61 50.506 2.146 0.908 0.647 0.950 0.600 CA 1.462 61 residues pruned to eliminate duplicates Z: 61 53.430 2.145 0.898 0.674 0.983 0.633 CA 1.468 61 residues pruned to eliminate duplicates Z: 61 53.204 2.132 0.942 0.650 0.983 0.550 CA 1.467 61 residues pruned to eliminate duplicates Z: 59 52.012 2.127 1.069 0.678 0.931 0.569 CB 1.415 59 residues pruned to eliminate duplicates Z: 61 52.265 2.125 0.887 0.671 0.983 0.550 CA 1.461 61 residues pruned to eliminate duplicates Z: 59 54.351 2.176 0.942 0.676 0.966 0.552 CA 1.487 59 residues pruned to eliminate duplicates Z: 33 34.180 2.105 0.813 0.690 0.938 0.531 CA 1.420 33 residues pruned to eliminate duplicates Z: 59 48.919 2.138 1.004 0.660 0.914 0.517 CA 1.414 59 residues pruned to eliminate duplicates Z: 59 57.816 2.174 1.000 0.674 0.983 0.517 CA 1.513 61 residues pruned to eliminate duplicates Z: 19 31.244 2.184 0.852 0.905 0.944 0.667 CA 1.373 19 residues pruned to eliminate duplicates Z: 47 45.682 2.153 0.944 0.632 0.935 0.500 CA 1.521 47 residues pruned to eliminate duplicates Z: 60 50.811 2.153 0.951 0.655 0.949 0.576 CA 1.437 60 residues pruned to eliminate duplicates Z: 60 54.366 2.145 1.057 0.639 0.966 0.593 CA 1.458 60 residues pruned to eliminate duplicates Z: 32 34.697 2.093 0.720 0.728 0.968 0.645 CA 1.457 32 residues pruned to eliminate duplicates Z: 59 50.940 2.159 0.951 0.658 0.931 0.483 CA 1.473 59 residues pruned to eliminate duplicates Z: 38 44.692 2.179 0.909 0.705 0.973 0.595 CA 1.506 38 residues pruned to eliminate duplicates Z: 49 40.560 2.079 0.891 0.574 0.917 0.542 CB 1.512 49 residues pruned to eliminate duplicates Z: 62 52.023 2.136 0.982 0.659 0.918 0.574 CA 1.479 62 residues pruned to eliminate duplicates Z: 71 53.914 2.115 0.935 0.611 0.957 0.557 CA 1.481 121 residues pruned to eliminate duplicates Z: 6 2.993 1.687 0.815 0.260 0.600 0.400 CB 0.958 6 residues pruned to eliminate duplicates Z: 60 51.335 2.167 0.862 0.654 0.966 0.508 CB 1.485 60 residues pruned to eliminate duplicates Z: 59 54.688 2.164 0.928 0.659 0.983 0.483 CA 1.511 59 residues pruned to eliminate duplicates Z: 59 56.551 2.173 0.973 0.662 0.983 0.483 CA 1.516 59 residues pruned to eliminate duplicates Z: 34 35.524 2.138 0.837 0.713 0.939 0.727 CA 1.382 34 residues pruned to eliminate duplicates Z: 60 51.629 2.139 0.848 0.681 0.966 0.475 CA 1.490 60 residues pruned to eliminate duplicates Z: 61 46.126 2.115 0.889 0.609 0.917 0.500 CA 1.465 61 residues pruned to eliminate duplicates Z: 6 3.356 1.751 0.157 0.427 0.600 0.400 CA 1.332 6 residues pruned to eliminate duplicates Z: 70 42.699 2.021 0.731 0.603 0.971 0.522 CB 1.372 70 residues pruned to eliminate duplicates Z: 30 26.897 1.986 0.950 0.663 0.897 0.552 CB 1.237 Z: 14 20.069 2.012 0.811 0.852 0.923 0.538 CA 1.224 14 residues pruned to eliminate duplicates Z: 15 19.832 1.998 0.801 0.863 0.929 0.429 CA 1.164 15 residues pruned to eliminate duplicates Z: 15 19.542 1.955 0.715 0.855 0.929 0.500 CA 1.238 15 residues pruned to eliminate duplicates Z: 58 38.856 2.026 0.668 0.664 0.947 0.649 CB 1.382 30 residues pruned to eliminate duplicates Z: 15 21.502 2.000 1.012 0.899 0.857 0.214 CA 1.191 15 residues pruned to eliminate duplicates Z: 60 47.672 2.058 0.931 0.684 0.966 0.661 CA 1.365 118 residues pruned to eliminate duplicates Z: 25 23.401 2.014 0.907 0.671 0.958 0.458 CB 1.108 Z: 16 25.314 1.895 0.999 0.906 1.000 0.400 CA 1.228 16 residues pruned to eliminate duplicates Z: 15 24.217 1.998 0.890 0.918 1.000 0.357 CA 1.209 15 residues pruned to eliminate duplicates Z: 14 22.944 2.018 0.966 0.914 0.923 0.385 CA 1.229 14 residues pruned to eliminate duplicates Z: 14 20.911 2.041 0.782 0.902 1.000 0.385 CA 1.138 14 residues pruned to eliminate duplicates Z: 25 24.961 2.042 0.852 0.669 0.958 0.583 CB 1.203 25 residues pruned to eliminate duplicates Z: 15 21.933 2.005 0.791 0.920 1.000 0.286 CA 1.149 15 residues pruned to eliminate duplicates Z: 15 15.246 1.987 0.929 0.456 0.857 0.643 CB 1.297 10 residues pruned to eliminate duplicates Z: 6 2.784 1.569 0.805 0.109 0.600 0.200 CA 1.203 6 residues pruned to eliminate duplicates Z: 25 20.732 1.955 0.856 0.508 0.958 0.375 CB 1.207 25 residues pruned to eliminate duplicates Z: 58 37.455 2.006 0.932 0.593 0.860 0.544 CA 1.362 88 residues pruned to eliminate duplicates Z: 47 39.812 2.078 0.809 0.656 0.935 0.674 CA 1.445 47 residues pruned to eliminate duplicates Z: 61 44.247 2.023 0.866 0.678 0.933 0.683 CA 1.376 61 residues pruned to eliminate duplicates Z: 61 44.969 2.053 0.920 0.657 0.933 0.633 CA 1.364 61 residues pruned to eliminate duplicates Z: 60 43.394 2.044 0.841 0.705 0.932 0.712 CA 1.336 60 residues pruned to eliminate duplicates Z: 45 38.316 2.066 0.896 0.636 0.909 0.727 CA 1.428 Z: 63 48.012 2.072 0.935 0.700 0.935 0.694 CA 1.354 108 residues pruned to eliminate duplicates Z: 9 8.995 1.704 1.170 0.395 0.750 0.625 CA 1.281 Z: 6 4.137 1.597 0.839 0.368 0.800 0.400 CB 0.908 Z: 20 26.509 2.040 0.666 0.866 1.000 0.737 CA 1.309 Z: 64 32.447 1.931 0.663 0.544 0.857 0.571 CA 1.422 90 residues pruned to eliminate duplicates Z: 34 33.802 2.062 0.769 0.723 1.000 0.636 CA 1.319 34 residues pruned to eliminate duplicates Z: 59 38.549 2.001 0.823 0.591 0.914 0.586 CB 1.391 68 residues pruned to eliminate duplicates Z: 36 30.840 2.000 0.812 0.676 0.943 0.600 CA 1.298 36 residues pruned to eliminate duplicates Z: 52 38.968 2.019 0.848 0.587 0.961 0.725 CA 1.400 52 residues pruned to eliminate duplicates Z: 39 34.988 2.036 0.913 0.678 0.921 0.632 CA 1.343 39 residues pruned to eliminate duplicates Z: 50 35.697 2.044 0.823 0.582 0.898 0.469 CB 1.408 50 residues pruned to eliminate duplicates Z: 45 28.675 1.914 0.770 0.544 0.909 0.523 CA 1.344 45 residues pruned to eliminate duplicates Z: 63 38.378 1.983 0.716 0.599 0.952 0.565 CA 1.369 63 residues pruned to eliminate duplicates Z: 63 46.702 2.044 0.962 0.676 0.919 0.581 CA 1.368 63 residues pruned to eliminate duplicates Z: 37 31.421 2.048 0.744 0.640 0.889 0.611 CA 1.446 Z: 33 36.721 2.063 0.927 0.703 0.969 0.625 CA 1.401 70 residues pruned to eliminate duplicates Z: 48 39.232 2.045 0.855 0.611 0.957 0.596 CB 1.419 48 residues pruned to eliminate duplicates Z: 30 32.972 2.024 0.950 0.696 0.931 0.724 CA 1.393 30 residues pruned to eliminate duplicates Z: 47 41.794 2.038 0.999 0.638 0.913 0.478 CB 1.455 47 residues pruned to eliminate duplicates Z: 50 38.587 2.011 0.917 0.610 0.898 0.531 CA 1.435 Z: 46 37.545 2.030 0.855 0.629 0.978 0.578 CB 1.347 47 residues pruned to eliminate duplicates Z: 79 42.504 1.952 0.844 0.624 0.910 0.577 CA 1.307 76 residues pruned to eliminate duplicates Z: 25 24.712 1.867 0.686 0.818 0.917 0.625 CA 1.326 25 residues pruned to eliminate duplicates Z: 41 34.989 2.058 0.865 0.623 0.900 0.525 CA 1.427 41 residues pruned to eliminate duplicates Z: 68 40.922 1.999 0.961 0.629 0.866 0.597 CB 1.304 68 residues pruned to eliminate duplicates Z: 14 19.666 1.948 1.146 0.571 0.846 0.615 CB 1.440 13 residues pruned to eliminate duplicates Z: 6 7.568 1.555 1.159 0.446 1.000 0.600 CA 1.066 Z: 7 8.662 1.909 0.970 0.618 1.000 0.833 CA 0.841 6 residues pruned to eliminate duplicates Z: 8 9.169 1.922 0.698 0.576 0.857 0.571 CA 1.152 7 residues pruned to eliminate duplicates Z: 71 42.272 2.027 0.799 0.646 0.871 0.600 CB 1.387 80 residues pruned to eliminate duplicates Z: 8 3.919 1.620 0.464 0.295 0.857 0.714 CA 0.917 Z: 8 16.772 1.997 0.934 0.635 1.000 1.000 CA 1.446 17 residues pruned to eliminate duplicates Z: 8 11.356 1.925 0.717 0.582 0.857 0.714 CA 1.401 8 residues pruned to eliminate duplicates Z: 8 10.852 1.603 0.842 0.808 1.000 0.571 CA 1.062 8 residues pruned to eliminate duplicates Z: 21 19.264 1.882 1.230 0.613 0.900 0.800 CB 1.025 20 residues pruned to eliminate duplicates Z: 6 8.462 1.744 0.573 0.777 0.800 0.600 C 1.351 6 residues pruned to eliminate duplicates Z: 6 10.491 1.932 0.533 0.750 1.000 0.400 CA 1.268 6 residues pruned to eliminate duplicates Z: 21 24.090 1.974 0.523 0.900 0.900 0.450 CB 1.421 Z: 22 25.193 1.881 0.718 0.892 0.952 0.667 CA 1.283 21 residues pruned to eliminate duplicates Z: 19 28.569 2.052 0.796 0.908 0.944 0.611 CA 1.374 19 residues pruned to eliminate duplicates Z: 39 28.228 1.984 0.810 0.627 0.895 0.605 CB 1.264 34 residues pruned to eliminate duplicates Z: 48 37.912 2.063 0.746 0.660 0.957 0.617 CB 1.382 48 residues pruned to eliminate duplicates Z: 49 33.731 2.015 0.739 0.591 0.958 0.646 CB 1.328 29 residues pruned to eliminate duplicates Z: 49 35.774 2.063 0.639 0.650 0.979 0.625 CB 1.356 27 residues pruned to eliminate duplicates Z: 15 14.375 1.975 0.367 0.723 0.929 0.714 CA 1.252 15 residues pruned to eliminate duplicates Z: 64 40.053 2.057 0.655 0.612 0.952 0.698 CA 1.400 48 residues pruned to eliminate duplicates Z: 14 19.310 2.034 0.776 0.927 0.846 0.538 CA 1.228 14 residues pruned to eliminate duplicates Z: 16 20.518 2.010 0.737 0.730 1.000 0.600 CB 1.233 16 residues pruned to eliminate duplicates Z: 46 36.896 2.064 0.847 0.643 0.911 0.533 CB 1.386 46 residues pruned to eliminate duplicates Z: 27 20.563 2.022 0.648 0.532 1.000 0.308 CB 1.173 27 residues pruned to eliminate duplicates Z: 62 44.058 2.080 0.748 0.665 0.951 0.705 CB 1.400 62 residues pruned to eliminate duplicates Z: 16 19.573 1.997 0.812 0.672 1.000 0.467 CB 1.192 16 residues pruned to eliminate duplicates Z: 48 37.745 2.053 0.708 0.661 0.979 0.660 CB 1.382 48 residues pruned to eliminate duplicates Z: 47 32.070 2.024 0.717 0.641 0.935 0.522 CB 1.275 47 residues pruned to eliminate duplicates Z: 62 44.050 2.078 0.752 0.673 0.967 0.656 CB 1.366 64 residues pruned to eliminate duplicates Z: 62 38.837 2.067 0.641 0.619 0.934 0.623 CB 1.401 62 residues pruned to eliminate duplicates Z: 73 41.978 2.027 0.695 0.609 0.944 0.569 CB 1.374 73 residues pruned to eliminate duplicates Z: 25 15.252 2.021 0.547 0.512 0.875 0.417 CB 1.125 25 residues pruned to eliminate duplicates Z: 13 8.222 1.914 0.436 0.247 0.917 0.333 CB 1.261 13 residues pruned to eliminate duplicates Z: 63 39.232 2.075 0.620 0.645 0.919 0.597 CB 1.408 63 residues pruned to eliminate duplicates Z: 45 34.925 2.097 0.691 0.607 0.932 0.727 CA 1.439 45 residues pruned to eliminate duplicates Z: 64 36.720 2.042 0.747 0.602 0.873 0.603 CB 1.348 64 residues pruned to eliminate duplicates Z: 63 41.642 2.068 0.801 0.643 0.919 0.565 CB 1.351 63 residues pruned to eliminate duplicates Z: 47 40.990 2.105 0.774 0.618 0.957 0.652 CB 1.512 47 residues pruned to eliminate duplicates Z: 62 45.188 2.087 0.832 0.647 0.934 0.541 CB 1.413 62 residues pruned to eliminate duplicates Z: 28 13.848 1.922 0.451 0.470 0.926 0.593 CB 1.063 28 residues pruned to eliminate duplicates Z: 47 41.516 2.117 0.802 0.639 0.935 0.717 CB 1.507 46 residues pruned to eliminate duplicates Z: 6 2.899 1.608 0.907 0.303 0.800 0.600 CA 0.658 Z: 74 41.317 2.028 0.674 0.652 0.904 0.671 CB 1.368 74 residues pruned to eliminate duplicates Z: 63 44.191 2.060 0.825 0.651 0.935 0.629 CB 1.386 63 residues pruned to eliminate duplicates Z: 50 37.119 2.078 0.706 0.614 0.939 0.673 CB 1.430 50 residues pruned to eliminate duplicates Z: 46 40.814 2.130 0.729 0.673 0.933 0.800 CB 1.509 53 residues pruned to eliminate duplicates Z: 47 39.223 2.129 0.780 0.633 0.913 0.630 CB 1.474 47 residues pruned to eliminate duplicates Z: 47 38.822 2.108 0.793 0.651 0.891 0.739 CB 1.477 47 residues pruned to eliminate duplicates Z: 48 34.856 2.087 0.668 0.599 0.894 0.574 CA 1.487 48 residues pruned to eliminate duplicates Z: 64 43.634 2.067 0.769 0.641 0.952 0.587 CB 1.384 64 residues pruned to eliminate duplicates Z: 62 39.371 2.076 0.644 0.646 0.918 0.574 CB 1.404 62 residues pruned to eliminate duplicates Z: 34 36.980 2.073 0.764 0.736 0.970 0.667 CA 1.468 34 residues pruned to eliminate duplicates Z: 39 40.811 2.085 0.907 0.718 0.947 0.737 CA 1.443 39 residues pruned to eliminate duplicates Z: 49 39.667 2.097 0.760 0.624 0.958 0.667 CB 1.440 49 residues pruned to eliminate duplicates Z: 62 42.659 2.094 0.744 0.657 0.934 0.689 CB 1.384 62 residues pruned to eliminate duplicates Z: 62 41.788 2.091 0.759 0.663 0.918 0.639 CB 1.363 62 residues pruned to eliminate duplicates Z: 37 36.926 2.083 0.803 0.708 0.944 0.694 CA 1.436 37 residues pruned to eliminate duplicates Z: 39 40.184 2.099 0.798 0.709 0.974 0.789 CA 1.467 39 residues pruned to eliminate duplicates Z: 64 38.868 2.041 0.673 0.611 0.952 0.556 CB 1.356 64 residues pruned to eliminate duplicates Z: 47 41.146 2.125 0.811 0.628 0.913 0.630 CB 1.531 47 residues pruned to eliminate duplicates Z: 47 40.996 2.119 0.794 0.664 0.913 0.674 CB 1.496 47 residues pruned to eliminate duplicates Z: 35 36.502 2.117 0.760 0.720 0.941 0.676 CB 1.463 35 residues pruned to eliminate duplicates Z: 64 43.471 2.061 0.751 0.645 0.952 0.603 CB 1.393 64 residues pruned to eliminate duplicates Z: 38 37.015 2.086 0.776 0.690 0.919 0.649 CA 1.502 38 residues pruned to eliminate duplicates Z: 49 38.265 2.120 0.743 0.646 0.917 0.750 CB 1.424 49 residues pruned to eliminate duplicates Z: 64 41.127 2.042 0.693 0.663 0.952 0.730 CB 1.353 64 residues pruned to eliminate duplicates Z: 63 40.804 2.066 0.669 0.644 0.919 0.645 CA 1.429 63 residues pruned to eliminate duplicates Z: 65 42.831 2.028 0.725 0.640 0.953 0.672 CB 1.409 65 residues pruned to eliminate duplicates Z: 14 16.279 2.022 0.839 0.467 0.846 0.308 CA 1.483 14 residues pruned to eliminate duplicates Z: 15 17.752 1.909 0.949 0.498 0.929 0.500 CA 1.375 15 residues pruned to eliminate duplicates Z: 16 16.241 1.877 0.892 0.463 0.933 0.333 CA 1.314 16 residues pruned to eliminate duplicates Z: 16 15.378 1.912 0.883 0.402 0.867 0.333 CA 1.411 16 residues pruned to eliminate duplicates Z: 14 17.343 1.982 0.791 0.499 1.000 0.538 CA 1.357 14 residues pruned to eliminate duplicates Z: 14 17.639 1.971 1.014 0.469 0.846 0.538 CA 1.504 14 residues pruned to eliminate duplicates Z: 13 18.084 2.067 0.807 0.503 0.917 0.500 CA 1.519 13 residues pruned to eliminate duplicates Z: 15 13.360 1.876 0.732 0.411 0.857 0.286 CA 1.407 15 residues pruned to eliminate duplicates Z: 54 42.122 2.050 0.807 0.638 0.943 0.679 CA 1.455 54 residues pruned to eliminate duplicates Z: 14 13.908 1.924 0.740 0.409 0.846 0.308 CA 1.499 14 residues pruned to eliminate duplicates Z: 10 11.190 1.886 0.898 0.432 0.889 0.556 CA 1.258 312 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 11 D: 148 E: 7 F: 129 CC for partial structure against native data = 42.51 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.355, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.409, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.500, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.524, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.529, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.532, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.534, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2415 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 458 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 32.337 2.126 0.912 0.910 1.000 0.667 CA 1.330 B: 49 33.731 1.994 0.796 0.629 0.896 0.604 CB 1.344 C: 34 36.225 2.112 0.874 0.661 0.879 0.515 CA 1.562 22 residues pruned to eliminate duplicates D: 11 16.175 2.009 1.044 0.609 0.900 0.700 CA 1.248 E: 9 8.546 1.651 0.820 0.506 0.875 0.500 CB 1.142 F: 20 28.053 2.054 0.908 0.861 0.895 0.579 CA 1.349 20 residues pruned to eliminate duplicates G: 11 15.863 2.072 0.766 0.576 1.000 0.600 CA 1.274 11 residues pruned to eliminate duplicates H: 12 12.311 1.933 0.932 0.510 0.909 0.545 CA 1.082 12 residues pruned to eliminate duplicates I: 61 51.998 2.131 0.921 0.677 0.950 0.550 CB 1.466 31 residues pruned to eliminate duplicates J: 71 54.011 2.123 0.839 0.641 0.971 0.557 CA 1.492 61 residues pruned to eliminate duplicates K: 18 27.007 2.081 0.787 0.868 0.941 0.765 CA 1.368 18 residues pruned to eliminate duplicates L: 34 32.952 2.000 0.755 0.702 0.970 0.667 CA 1.403 M: 14 17.142 1.889 0.288 0.908 1.000 0.923 CA 1.389 N: 13 12.286 1.858 0.947 0.502 0.833 0.583 CA 1.174 13 residues pruned to eliminate duplicates O: 22 21.175 2.024 1.010 0.491 0.857 0.524 CB 1.337 P: 65 38.192 1.999 0.578 0.613 0.938 0.547 CA 1.451 53 residues pruned to eliminate duplicates Q: 19 31.765 2.081 0.946 0.917 0.944 0.556 CA 1.381 8 residues pruned to eliminate duplicates R: 22 27.021 2.003 0.774 0.742 0.952 0.524 CB 1.403 20 residues pruned to eliminate duplicates S: 15 7.975 1.684 0.603 0.275 0.857 0.357 CA 1.189 T: 18 32.479 2.090 0.854 0.944 0.941 0.588 CB 1.496 18 residues pruned to eliminate duplicates U: 31 34.244 1.979 0.866 0.767 0.933 0.567 CA 1.431 64 residues pruned to eliminate duplicates V: 15 19.449 1.986 0.737 0.868 0.857 0.571 CA 1.285 15 residues pruned to eliminate duplicates W: 6 7.567 1.766 0.096 0.861 1.000 0.800 CA 1.284 X: 21 22.541 1.957 0.580 0.869 0.950 0.650 CA 1.253 21 residues pruned to eliminate duplicates Y: 61 39.586 2.006 0.736 0.649 0.933 0.700 CB 1.369 61 residues pruned to eliminate duplicates Z: 14 25.723 2.002 1.109 0.892 1.000 0.769 CA 1.215 14 residues pruned to eliminate duplicates Z: 76 47.181 2.051 0.777 0.613 0.947 0.600 CA 1.419 76 residues pruned to eliminate duplicates Z: 15 20.384 1.883 0.717 0.831 1.000 0.571 CA 1.267 15 residues pruned to eliminate duplicates Z: 21 18.990 1.925 0.225 0.933 1.000 0.900 CA 1.257 21 residues pruned to eliminate duplicates Z: 20 28.628 2.072 0.605 0.892 1.000 0.474 CA 1.418 20 residues pruned to eliminate duplicates Z: 20 28.017 1.977 0.653 0.915 0.947 0.579 CA 1.468 20 residues pruned to eliminate duplicates Z: 19 31.461 2.090 0.862 0.928 0.944 0.444 CA 1.413 Z: 20 26.646 1.996 0.601 0.901 0.947 0.526 CB 1.441 20 residues pruned to eliminate duplicates Z: 15 25.473 2.043 0.898 0.935 0.929 0.500 CA 1.317 15 residues pruned to eliminate duplicates Z: 76 39.990 1.980 0.767 0.619 0.893 0.640 CA 1.319 92 residues pruned to eliminate duplicates Z: 22 17.060 1.860 0.467 0.878 0.905 0.714 CA 1.094 22 residues pruned to eliminate duplicates Z: 19 27.604 2.064 0.729 0.919 0.944 0.611 CA 1.360 Z: 19 27.715 2.056 0.622 0.895 1.000 0.667 CA 1.404 19 residues pruned to eliminate duplicates Z: 15 18.575 1.975 0.734 0.901 0.929 0.714 CA 1.114 15 residues pruned to eliminate duplicates Z: 20 30.554 2.111 0.863 0.896 1.000 0.579 CA 1.277 20 residues pruned to eliminate duplicates Z: 16 15.412 1.931 0.496 0.913 0.933 0.800 CA 1.045 Z: 9 5.633 1.748 0.428 0.347 0.875 0.375 N 1.076 9 residues pruned to eliminate duplicates Z: 21 29.181 1.958 0.757 0.881 1.000 0.500 CA 1.374 21 residues pruned to eliminate duplicates Z: 11 13.264 1.832 0.929 0.393 1.000 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 14 22.627 1.965 0.647 0.898 1.000 0.692 CA 1.387 14 residues pruned to eliminate duplicates Z: 42 36.458 2.099 0.819 0.633 0.927 0.610 CB 1.421 35 residues pruned to eliminate duplicates Z: 14 16.823 1.918 0.474 0.907 0.846 0.692 CB 1.386 14 residues pruned to eliminate duplicates Z: 59 40.402 2.032 0.677 0.672 0.914 0.672 CB 1.454 59 residues pruned to eliminate duplicates Z: 15 19.903 2.005 0.586 0.869 0.929 0.643 CA 1.316 15 residues pruned to eliminate duplicates Z: 45 34.699 2.062 0.774 0.627 0.909 0.750 CB 1.395 45 residues pruned to eliminate duplicates Z: 17 17.414 1.880 0.468 0.884 0.938 0.625 CA 1.216 17 residues pruned to eliminate duplicates Z: 7 5.770 1.504 0.786 0.448 0.833 0.667 N 1.110 Z: 19 19.726 1.971 0.539 0.900 0.889 0.722 CA 1.232 19 residues pruned to eliminate duplicates Z: 21 25.600 1.953 0.742 0.910 1.000 0.650 CA 1.194 20 residues pruned to eliminate duplicates Z: 9 16.496 1.850 0.832 0.750 1.000 0.750 CA 1.377 Z: 12 15.502 2.016 0.822 0.855 0.909 0.545 CA 1.033 12 residues pruned to eliminate duplicates Z: 20 21.981 1.999 0.494 0.903 1.000 0.842 CA 1.204 20 residues pruned to eliminate duplicates Z: 13 18.141 2.009 0.487 0.911 0.833 0.333 CB 1.490 13 residues pruned to eliminate duplicates Z: 21 19.488 1.947 0.414 0.917 0.950 0.850 CA 1.176 21 residues pruned to eliminate duplicates Z: 14 15.512 1.965 0.410 0.926 1.000 0.846 CA 1.088 6 residues pruned to eliminate duplicates Z: 37 34.930 1.987 0.860 0.713 0.972 0.833 CA 1.335 57 residues pruned to eliminate duplicates Z: 7 10.154 1.752 0.390 0.800 1.000 0.667 CB 1.309 6 residues pruned to eliminate duplicates Z: 39 39.457 2.067 0.908 0.697 0.974 0.816 CA 1.392 39 residues pruned to eliminate duplicates Z: 35 29.985 1.968 0.732 0.672 1.000 0.647 CA 1.288 35 residues pruned to eliminate duplicates Z: 20 26.810 2.011 0.629 0.907 0.947 0.632 CA 1.408 20 residues pruned to eliminate duplicates Z: 61 41.046 2.013 0.853 0.688 0.900 0.700 CA 1.329 77 residues pruned to eliminate duplicates Z: 21 28.355 1.974 0.776 0.911 0.950 0.450 CA 1.350 21 residues pruned to eliminate duplicates Z: 73 50.086 2.071 0.920 0.606 0.931 0.569 CA 1.442 73 residues pruned to eliminate duplicates Z: 10 8.085 1.622 0.940 0.453 0.889 0.556 CA 1.011 Z: 15 25.972 1.961 1.032 0.893 1.000 0.429 CA 1.250 15 residues pruned to eliminate duplicates Z: 32 33.265 2.049 0.680 0.737 0.968 0.645 CA 1.450 32 residues pruned to eliminate duplicates Z: 9 8.579 1.716 0.246 0.614 1.000 0.375 CA 1.273 6 residues pruned to eliminate duplicates Z: 13 19.449 1.997 0.443 0.923 0.917 0.583 CB 1.493 13 residues pruned to eliminate duplicates Z: 20 17.996 1.960 0.383 0.921 1.000 0.895 CA 1.072 Z: 14 18.726 2.007 0.699 0.924 0.923 0.692 CA 1.159 Z: 19 23.495 2.058 0.736 0.707 0.944 0.500 CB 1.360 19 residues pruned to eliminate duplicates Z: 21 23.063 1.903 0.664 0.915 0.850 0.400 CA 1.354 21 residues pruned to eliminate duplicates Z: 21 19.302 1.883 0.585 0.870 0.850 0.750 CA 1.242 21 residues pruned to eliminate duplicates Z: 13 10.496 1.722 0.497 0.506 0.917 0.583 CB 1.275 9 residues pruned to eliminate duplicates Z: 48 36.282 2.057 0.920 0.597 0.872 0.638 CA 1.401 68 residues pruned to eliminate duplicates Z: 18 27.654 2.106 1.104 0.912 0.824 0.353 CB 1.302 18 residues pruned to eliminate duplicates Z: 14 21.636 1.897 0.558 0.922 1.000 0.769 CB 1.427 14 residues pruned to eliminate duplicates Z: 60 50.573 2.136 0.902 0.658 0.949 0.576 CB 1.475 60 residues pruned to eliminate duplicates Z: 19 16.947 1.938 0.270 0.905 0.944 0.833 CA 1.223 19 residues pruned to eliminate duplicates Z: 20 24.905 2.022 0.627 0.932 1.000 0.789 CA 1.213 20 residues pruned to eliminate duplicates Z: 16 18.732 1.992 0.964 0.497 0.800 0.667 CB 1.550 16 residues pruned to eliminate duplicates Z: 32 36.389 2.125 0.794 0.715 0.968 0.710 CA 1.458 32 residues pruned to eliminate duplicates Z: 12 13.147 1.862 0.628 0.612 0.909 0.545 CA 1.294 13 residues pruned to eliminate duplicates Z: 71 44.525 2.020 0.865 0.621 0.929 0.600 CA 1.358 83 residues pruned to eliminate duplicates Z: 8 14.052 1.877 0.731 0.822 1.000 0.429 CA 1.236 Z: 20 21.791 2.007 0.397 0.939 1.000 0.842 CA 1.239 20 residues pruned to eliminate duplicates Z: 14 15.071 1.944 0.518 0.861 0.923 0.846 CA 1.127 14 residues pruned to eliminate duplicates Z: 33 32.253 2.031 0.744 0.698 0.969 0.688 CA 1.387 33 residues pruned to eliminate duplicates Z: 8 6.422 1.709 0.019 0.785 0.857 0.286 CA 1.266 8 residues pruned to eliminate duplicates Z: 15 22.804 1.859 0.734 0.931 1.000 0.286 CA 1.322 15 residues pruned to eliminate duplicates Z: 19 24.400 1.943 0.585 0.923 0.944 0.667 CA 1.390 19 residues pruned to eliminate duplicates Z: 15 23.988 1.961 0.910 0.945 1.000 0.643 CA 1.184 14 residues pruned to eliminate duplicates Z: 61 50.651 2.122 0.850 0.666 0.967 0.583 CA 1.477 61 residues pruned to eliminate duplicates Z: 8 12.484 1.994 0.875 0.622 1.000 0.571 CB 1.125 Z: 15 20.086 2.004 0.816 0.864 0.929 0.571 CA 1.165 15 residues pruned to eliminate duplicates Z: 10 13.294 1.996 0.593 0.925 1.000 1.000 CA 0.978 10 residues pruned to eliminate duplicates Z: 14 4.484 1.549 0.248 0.382 0.692 0.538 CB 1.053 Z: 21 19.799 1.888 0.471 0.889 0.950 0.600 CA 1.207 8 residues pruned to eliminate duplicates Z: 11 13.398 2.075 0.660 0.450 1.000 0.700 CA 1.295 11 residues pruned to eliminate duplicates Z: 63 48.770 2.045 0.972 0.683 0.952 0.645 CA 1.365 101 residues pruned to eliminate duplicates Z: 14 13.988 1.816 0.625 0.884 0.846 0.462 CA 1.123 14 residues pruned to eliminate duplicates Z: 7 16.380 1.993 1.186 0.774 1.000 1.000 CB 1.205 7 residues pruned to eliminate duplicates Z: 14 14.791 1.958 0.482 0.898 0.846 0.308 CA 1.195 14 residues pruned to eliminate duplicates Z: 14 23.442 2.114 0.768 0.899 1.000 0.692 CA 1.244 14 residues pruned to eliminate duplicates Z: 18 21.053 1.957 0.498 0.910 1.000 0.824 CA 1.236 18 residues pruned to eliminate duplicates Z: 8 6.493 1.819 0.525 0.544 0.857 0.714 CB 0.989 Z: 28 26.163 2.002 0.798 0.613 0.926 0.556 CB 1.357 28 residues pruned to eliminate duplicates Z: 21 19.018 1.920 0.657 0.897 0.900 0.650 CA 1.063 Z: 71 50.714 2.080 0.871 0.658 0.957 0.543 CB 1.405 71 residues pruned to eliminate duplicates Z: 43 33.065 1.996 0.825 0.585 0.952 0.524 CB 1.355 43 residues pruned to eliminate duplicates Z: 6 2.095 1.607 0.359 0.416 0.600 0.600 N 0.781 6 residues pruned to eliminate duplicates Z: 30 21.441 1.828 0.812 0.599 0.897 0.448 CB 1.219 30 residues pruned to eliminate duplicates Z: 46 40.146 2.028 0.925 0.686 0.933 0.667 CA 1.385 46 residues pruned to eliminate duplicates Z: 60 39.384 2.001 0.684 0.659 0.932 0.492 CB 1.407 60 residues pruned to eliminate duplicates Z: 20 30.740 1.949 0.737 0.918 1.000 0.737 CB 1.468 20 residues pruned to eliminate duplicates Z: 21 24.849 1.929 0.789 0.847 0.900 0.400 CA 1.328 21 residues pruned to eliminate duplicates Z: 61 40.082 1.994 0.742 0.650 0.933 0.633 CB 1.388 61 residues pruned to eliminate duplicates Z: 14 21.892 1.913 0.680 0.890 0.923 0.538 CA 1.473 14 residues pruned to eliminate duplicates Z: 20 20.381 1.911 0.390 0.879 0.947 0.684 CA 1.347 20 residues pruned to eliminate duplicates Z: 13 21.297 1.970 0.543 0.904 1.000 0.833 CA 1.441 13 residues pruned to eliminate duplicates Z: 21 19.874 1.958 0.576 0.896 0.900 0.650 CA 1.146 21 residues pruned to eliminate duplicates Z: 20 20.274 1.932 0.618 0.879 0.895 0.421 CA 1.206 20 residues pruned to eliminate duplicates Z: 7 7.583 1.692 0.745 0.646 0.833 0.333 CB 1.097 7 residues pruned to eliminate duplicates Z: 13 20.913 2.013 0.848 0.913 0.917 0.667 CA 1.254 13 residues pruned to eliminate duplicates Z: 13 30.626 2.156 0.953 0.913 1.000 0.417 CA 1.486 13 residues pruned to eliminate duplicates Z: 19 16.650 1.950 0.180 0.883 0.944 0.611 CA 1.306 19 residues pruned to eliminate duplicates Z: 10 14.924 1.929 1.034 0.620 0.889 0.556 CB 1.274 15 residues pruned to eliminate duplicates Z: 20 20.506 1.992 0.401 0.911 1.000 0.895 CA 1.195 20 residues pruned to eliminate duplicates Z: 21 25.045 1.942 0.489 0.895 1.000 0.800 CA 1.388 21 residues pruned to eliminate duplicates Z: 11 22.480 2.044 0.725 0.912 1.000 0.300 CB 1.428 11 residues pruned to eliminate duplicates Z: 16 16.441 1.851 0.548 0.868 1.000 0.467 CA 1.083 Z: 7 20.000 1.863 1.367 0.841 1.000 1.000 N 1.381 Z: 8 13.980 1.906 0.688 0.713 1.000 0.714 CA 1.354 Z: 84 54.034 2.077 0.822 0.597 0.964 0.518 CA 1.483 84 residues pruned to eliminate duplicates Z: 20 21.500 1.931 0.490 0.892 1.000 0.789 CA 1.232 20 residues pruned to eliminate duplicates Z: 19 16.168 1.943 0.126 0.926 1.000 0.889 CA 1.222 19 residues pruned to eliminate duplicates Z: 7 10.054 1.809 0.626 0.694 1.000 0.667 N 1.168 7 residues pruned to eliminate duplicates Z: 59 41.399 2.045 0.664 0.651 0.948 0.672 CB 1.463 59 residues pruned to eliminate duplicates Z: 25 16.983 1.937 0.611 0.582 0.792 0.625 CB 1.296 25 residues pruned to eliminate duplicates Z: 61 49.502 2.121 0.900 0.668 0.917 0.650 CB 1.482 61 residues pruned to eliminate duplicates Z: 20 27.377 2.059 0.967 0.871 0.842 0.526 CA 1.343 20 residues pruned to eliminate duplicates Z: 13 18.011 1.920 0.429 0.864 0.917 0.667 CB 1.515 13 residues pruned to eliminate duplicates Z: 15 16.319 1.900 0.533 0.942 1.000 1.000 CA 1.038 14 residues pruned to eliminate duplicates Z: 11 16.053 2.049 0.479 0.896 0.900 0.500 CA 1.333 11 residues pruned to eliminate duplicates Z: 14 23.534 2.083 0.827 0.913 0.846 0.538 CA 1.435 14 residues pruned to eliminate duplicates Z: 13 20.860 1.970 0.482 0.933 1.000 1.000 CA 1.439 13 residues pruned to eliminate duplicates Z: 19 21.571 1.971 0.648 0.898 0.889 0.611 CA 1.260 19 residues pruned to eliminate duplicates Z: 14 16.919 1.965 0.690 0.897 0.846 0.538 CA 1.195 14 residues pruned to eliminate duplicates Z: 21 18.979 1.899 0.566 0.864 0.950 0.550 CA 1.101 21 residues pruned to eliminate duplicates Z: 9 16.043 1.810 0.747 0.781 1.000 0.750 CB 1.400 Z: 12 25.054 2.009 0.736 0.939 1.000 0.545 CB 1.505 12 residues pruned to eliminate duplicates Z: 7 9.702 1.782 0.822 0.668 1.000 0.667 CB 1.045 5 residues pruned to eliminate duplicates Z: 8 10.920 1.900 0.870 0.628 0.857 0.857 CB 1.202 8 residues pruned to eliminate duplicates Z: 19 21.181 2.055 0.437 0.904 0.944 0.833 CA 1.275 19 residues pruned to eliminate duplicates Z: 11 9.606 1.626 0.428 0.600 1.000 0.600 CA 1.189 Z: 21 22.633 1.947 0.664 0.883 0.900 0.550 CA 1.255 21 residues pruned to eliminate duplicates Z: 20 27.454 2.031 0.785 0.931 0.947 0.474 CA 1.281 21 residues pruned to eliminate duplicates Z: 13 18.939 1.986 0.621 0.920 0.917 0.583 CA 1.305 13 residues pruned to eliminate duplicates Z: 61 40.904 2.070 0.702 0.662 0.933 0.700 CB 1.382 61 residues pruned to eliminate duplicates Z: 50 34.886 1.989 0.829 0.628 0.878 0.714 CA 1.384 50 residues pruned to eliminate duplicates Z: 9 7.318 1.795 0.228 0.751 1.000 0.750 CB 0.938 9 residues pruned to eliminate duplicates Z: 10 12.458 1.880 0.749 0.594 1.000 0.667 CA 1.154 10 residues pruned to eliminate duplicates Z: 9 5.323 1.637 -0.123 0.805 1.000 0.750 CB 1.004 Z: 11 11.386 1.984 0.595 0.413 0.900 0.500 CA 1.384 6 residues pruned to eliminate duplicates Z: 8 3.082 1.628 0.074 0.344 0.857 0.714 CB 0.921 Z: 7 6.299 2.046 0.407 0.504 0.833 0.833 CB 1.067 7 residues pruned to eliminate duplicates Z: 58 40.390 2.022 0.629 0.662 0.947 0.596 CB 1.475 58 residues pruned to eliminate duplicates Z: 64 39.074 2.048 0.693 0.647 0.921 0.651 CB 1.345 64 residues pruned to eliminate duplicates Z: 8 8.902 1.780 0.192 0.676 1.000 0.714 CA 1.348 Z: 9 6.173 1.659 -0.118 0.659 1.000 0.625 N 1.286 Z: 20 23.375 2.053 0.617 0.901 1.000 0.684 CA 1.153 20 residues pruned to eliminate duplicates Z: 13 13.597 1.794 0.890 0.524 0.833 0.500 CA 1.357 14 residues pruned to eliminate duplicates Z: 16 17.211 1.976 0.991 0.489 0.800 0.667 CB 1.428 Z: 14 14.882 1.923 0.608 0.833 0.846 0.385 CA 1.184 14 residues pruned to eliminate duplicates Z: 15 22.858 1.945 0.762 0.866 1.000 0.786 CA 1.305 15 residues pruned to eliminate duplicates Z: 13 13.571 1.815 0.561 0.580 1.000 0.500 CA 1.280 12 residues pruned to eliminate duplicates Z: 21 21.451 1.888 0.512 0.881 0.950 0.500 CA 1.281 21 residues pruned to eliminate duplicates Z: 16 17.769 1.860 0.479 0.906 1.000 0.533 CA 1.186 17 residues pruned to eliminate duplicates Z: 10 9.099 1.873 0.535 0.582 0.889 0.778 CB 1.097 10 residues pruned to eliminate duplicates Z: 9 10.493 1.725 0.274 0.765 1.000 0.500 CA 1.335 8 residues pruned to eliminate duplicates Z: 38 37.065 2.066 0.837 0.677 0.973 0.649 CA 1.403 38 residues pruned to eliminate duplicates Z: 10 8.558 1.672 0.419 0.588 1.000 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 61 36.605 1.971 0.822 0.609 0.933 0.617 CA 1.271 97 residues pruned to eliminate duplicates Z: 62 40.018 2.042 0.761 0.670 0.934 0.574 CB 1.304 62 residues pruned to eliminate duplicates Z: 15 19.479 1.981 0.756 0.929 1.000 0.714 CA 1.047 15 residues pruned to eliminate duplicates Z: 8 7.843 1.790 -0.066 0.802 1.000 0.714 CB 1.362 9 residues pruned to eliminate duplicates Z: 47 29.523 1.956 0.688 0.634 0.848 0.674 CB 1.372 47 residues pruned to eliminate duplicates Z: 52 28.543 1.957 0.524 0.611 0.922 0.647 CA 1.310 52 residues pruned to eliminate duplicates Z: 7 5.362 1.518 0.202 0.751 1.000 0.667 N 0.959 7 residues pruned to eliminate duplicates Z: 60 47.108 2.129 0.788 0.677 0.966 0.542 CA 1.417 60 residues pruned to eliminate duplicates Z: 14 24.599 2.039 0.971 0.868 1.000 0.538 CA 1.241 15 residues pruned to eliminate duplicates Z: 59 41.070 2.022 0.694 0.662 0.931 0.724 CA 1.456 59 residues pruned to eliminate duplicates Z: 20 26.315 2.013 0.790 0.905 0.895 0.579 CA 1.333 20 residues pruned to eliminate duplicates Z: 11 8.294 1.971 0.267 0.403 0.900 0.600 CA 1.293 10 residues pruned to eliminate duplicates Z: 19 28.361 2.055 0.882 0.931 0.889 0.444 CA 1.358 Z: 19 19.105 1.937 0.376 0.908 1.000 0.667 CA 1.199 19 residues pruned to eliminate duplicates Z: 16 20.872 1.906 0.797 0.891 0.933 0.333 CA 1.213 16 residues pruned to eliminate duplicates Z: 20 20.434 1.896 0.546 0.893 0.947 0.737 CA 1.212 20 residues pruned to eliminate duplicates Z: 8 4.978 1.373 1.166 0.343 0.714 0.286 CB 1.050 Z: 74 50.772 2.071 0.867 0.591 0.945 0.452 CA 1.490 74 residues pruned to eliminate duplicates Z: 15 20.827 1.871 0.714 0.935 1.000 0.643 CA 1.210 15 residues pruned to eliminate duplicates Z: 7 7.292 1.550 0.235 0.822 1.000 0.833 CB 1.176 7 residues pruned to eliminate duplicates Z: 7 11.838 2.054 0.267 0.894 1.000 0.500 CA 1.332 7 residues pruned to eliminate duplicates Z: 25 23.265 1.973 0.887 0.505 0.917 0.542 CA 1.384 25 residues pruned to eliminate duplicates Z: 12 10.977 1.690 0.904 0.578 0.818 0.545 CA 1.166 Z: 59 41.161 2.008 0.654 0.655 0.948 0.552 CA 1.485 59 residues pruned to eliminate duplicates Z: 10 6.688 1.795 0.815 0.407 0.778 0.667 CA 0.970 10 residues pruned to eliminate duplicates Z: 20 21.692 1.921 0.515 0.912 1.000 0.684 CA 1.210 20 residues pruned to eliminate duplicates Z: 21 22.700 1.899 0.607 0.899 0.850 0.550 CA 1.399 21 residues pruned to eliminate duplicates Z: 16 17.216 1.918 0.565 0.941 1.000 0.867 CA 1.028 16 residues pruned to eliminate duplicates Z: 20 18.892 1.842 0.823 0.781 0.895 0.526 CA 1.126 20 residues pruned to eliminate duplicates Z: 21 28.061 1.926 0.877 0.901 0.950 0.500 CA 1.304 21 residues pruned to eliminate duplicates Z: 20 25.733 2.103 0.708 0.905 0.947 0.842 CA 1.235 20 residues pruned to eliminate duplicates Z: 13 9.805 1.731 0.802 0.549 0.833 0.417 CB 1.038 13 residues pruned to eliminate duplicates Z: 25 24.090 1.895 0.817 0.638 0.917 0.667 CB 1.370 36 residues pruned to eliminate duplicates Z: 9 14.456 1.998 0.472 0.872 1.000 0.375 CA 1.266 9 residues pruned to eliminate duplicates Z: 6 5.396 1.660 0.115 0.683 1.000 0.600 CA 1.102 Z: 56 36.004 2.014 0.677 0.657 0.927 0.655 CB 1.340 56 residues pruned to eliminate duplicates Z: 12 20.609 2.070 0.872 0.879 0.909 0.545 CA 1.279 12 residues pruned to eliminate duplicates Z: 18 14.967 1.826 0.502 0.558 0.941 0.588 CB 1.329 24 residues pruned to eliminate duplicates Z: 22 13.526 1.694 0.668 0.497 0.810 0.476 CB 1.295 25 residues pruned to eliminate duplicates Z: 7 4.578 1.295 0.739 0.635 1.000 0.667 CA 0.731 Z: 16 22.575 1.910 0.928 0.945 1.000 0.933 CA 1.095 16 residues pruned to eliminate duplicates Z: 16 15.808 1.859 0.740 0.529 0.933 0.667 CB 1.314 16 residues pruned to eliminate duplicates Z: 10 14.216 1.963 0.847 0.586 0.889 0.556 CA 1.354 10 residues pruned to eliminate duplicates Z: 7 5.413 1.857 0.216 0.305 0.833 0.667 CB 1.459 7 residues pruned to eliminate duplicates Z: 20 25.942 1.930 0.744 0.900 1.000 0.737 CA 1.263 18 residues pruned to eliminate duplicates Z: 8 4.871 2.071 0.329 0.334 1.000 0.429 CB 0.802 8 residues pruned to eliminate duplicates Z: 25 23.626 1.892 1.024 0.469 0.875 0.667 CA 1.485 25 residues pruned to eliminate duplicates Z: 8 4.639 1.483 0.215 0.691 0.857 0.571 CB 0.953 8 residues pruned to eliminate duplicates Z: 20 30.838 2.086 0.922 0.922 0.947 0.579 CA 1.310 20 residues pruned to eliminate duplicates Z: 6 4.217 1.489 0.067 0.604 1.000 1.000 C 1.076 Z: 8 4.972 1.677 0.745 0.279 0.714 0.429 CA 1.153 Z: 35 26.396 2.008 0.674 0.642 0.941 0.647 CA 1.253 35 residues pruned to eliminate duplicates Z: 14 15.370 1.977 0.418 0.881 0.923 0.769 CA 1.192 14 residues pruned to eliminate duplicates Z: 9 4.206 1.600 0.058 0.595 0.750 0.625 CB 1.070 6 residues pruned to eliminate duplicates Z: 15 20.332 1.925 0.856 0.875 1.000 0.714 CA 1.106 15 residues pruned to eliminate duplicates Z: 41 27.423 2.008 0.730 0.568 0.875 0.600 CB 1.336 41 residues pruned to eliminate duplicates Z: 10 13.813 1.682 1.078 0.769 0.889 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 46 38.495 2.054 0.708 0.653 0.978 0.711 CB 1.451 46 residues pruned to eliminate duplicates Z: 21 22.087 1.989 0.706 0.813 0.900 0.700 CA 1.232 21 residues pruned to eliminate duplicates Z: 21 11.997 1.751 0.835 0.396 0.700 0.400 CA 1.331 13 residues pruned to eliminate duplicates Z: 9 5.440 1.719 0.419 0.501 0.875 0.625 CB 0.900 12 residues pruned to eliminate duplicates Z: 6 10.501 1.784 0.734 0.701 1.000 0.600 CA 1.264 6 residues pruned to eliminate duplicates Z: 34 25.852 1.955 0.771 0.595 0.879 0.667 CB 1.351 34 residues pruned to eliminate duplicates Z: 20 25.994 2.101 0.723 0.903 0.947 0.526 CA 1.240 20 residues pruned to eliminate duplicates Z: 20 22.828 1.995 0.524 0.896 1.000 0.737 CA 1.234 21 residues pruned to eliminate duplicates Z: 21 20.616 1.991 0.599 0.847 0.900 0.750 CA 1.194 21 residues pruned to eliminate duplicates Z: 20 21.248 1.894 0.431 0.894 1.000 0.842 CA 1.290 20 residues pruned to eliminate duplicates Z: 13 15.429 1.735 0.967 0.605 0.917 0.750 CB 1.288 20 residues pruned to eliminate duplicates Z: 50 34.050 1.984 0.696 0.690 0.918 0.510 CB 1.323 50 residues pruned to eliminate duplicates Z: 8 8.786 1.768 0.947 0.593 0.857 0.857 CB 1.029 Z: 33 27.801 1.898 0.827 0.644 0.969 0.438 CA 1.279 53 residues pruned to eliminate duplicates Z: 7 13.687 1.764 1.377 0.733 0.833 0.833 CA 1.296 Z: 11 19.181 2.031 0.887 0.628 1.000 0.600 CA 1.403 11 residues pruned to eliminate duplicates Z: 19 22.923 1.964 0.535 0.910 1.000 0.778 CA 1.271 19 residues pruned to eliminate duplicates Z: 8 12.354 2.007 0.205 0.900 1.000 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 13 8.691 1.526 0.661 0.477 0.917 0.667 N 1.105 Z: 49 39.043 2.009 0.843 0.652 0.938 0.750 CA 1.410 49 residues pruned to eliminate duplicates Z: 21 10.971 1.702 0.899 0.290 0.750 0.400 CA 1.280 7 residues pruned to eliminate duplicates Z: 16 20.923 1.936 0.731 0.928 1.000 0.600 CA 1.128 16 residues pruned to eliminate duplicates Z: 40 35.147 2.040 0.779 0.680 0.949 0.692 CA 1.385 40 residues pruned to eliminate duplicates Z: 10 10.175 1.613 0.691 0.702 0.889 0.444 CA 1.163 10 residues pruned to eliminate duplicates Z: 7 2.871 1.409 0.315 0.447 0.667 0.333 CA 1.002 Z: 60 37.384 2.041 0.563 0.651 0.932 0.644 CB 1.422 60 residues pruned to eliminate duplicates Z: 13 9.647 1.884 0.437 0.446 0.917 0.333 CA 1.186 Z: 9 16.297 2.088 0.810 0.593 1.000 0.875 CA 1.394 9 residues pruned to eliminate duplicates Z: 63 48.791 2.134 0.780 0.650 0.935 0.516 CA 1.517 63 residues pruned to eliminate duplicates 6 1.976 1.361 0.048 0.546 0.600 0.600 CB 0.987 ? Z: 12 23.383 2.103 0.977 0.921 0.909 0.364 CA 1.313 12 residues pruned to eliminate duplicates Z: 9 5.875 1.415 0.901 0.402 0.875 0.750 N 0.979 9 residues pruned to eliminate duplicates Z: 47 44.512 2.030 0.885 0.664 1.000 0.696 CA 1.474 47 residues pruned to eliminate duplicates Z: 13 13.681 1.952 0.474 0.866 0.917 0.417 CA 1.096 13 residues pruned to eliminate duplicates Z: 12 6.004 1.578 0.364 0.606 0.636 0.364 CB 1.196 Z: 9 9.129 1.711 0.552 0.596 0.875 0.750 CB 1.267 Z: 41 33.128 2.000 0.682 0.674 0.950 0.700 CA 1.397 41 residues pruned to eliminate duplicates Z: 21 23.670 1.955 0.472 0.914 0.950 0.700 CA 1.369 21 residues pruned to eliminate duplicates Z: 9 10.978 1.670 0.504 0.758 1.000 0.500 CA 1.228 9 residues pruned to eliminate duplicates Z: 20 20.824 2.050 0.499 0.913 0.895 0.789 CA 1.229 20 residues pruned to eliminate duplicates Z: 11 9.837 1.639 0.890 0.554 0.900 0.500 CB 1.059 11 residues pruned to eliminate duplicates Z: 20 24.677 2.074 0.737 0.886 0.895 0.789 CA 1.267 20 residues pruned to eliminate duplicates Z: 21 23.433 1.987 0.671 0.876 0.950 0.800 CA 1.207 21 residues pruned to eliminate duplicates Z: 8 4.166 1.681 -0.007 0.729 0.857 0.857 CB 0.895 8 residues pruned to eliminate duplicates Z: 6 3.259 1.750 -0.286 0.548 1.000 0.800 CB 1.113 Z: 6 2.986 1.469 0.270 0.465 0.800 0.400 CB 0.926 Z: 8 7.845 1.654 0.258 0.675 0.857 0.571 O 1.416 8 residues pruned to eliminate duplicates Z: 9 3.728 1.827 0.289 0.176 0.750 0.250 CB 1.103 9 residues pruned to eliminate duplicates Z: 8 6.587 1.834 0.073 0.624 0.857 0.571 CB 1.313 16 residues pruned to eliminate duplicates Z: 9 10.463 1.787 0.570 0.525 1.000 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 15 18.993 1.992 0.637 0.858 0.929 0.786 CA 1.234 15 residues pruned to eliminate duplicates Z: 14 10.515 1.711 0.468 0.474 1.000 0.692 CA 1.193 14 residues pruned to eliminate duplicates 8 1.104 1.452 -0.250 0.269 0.714 0.286 CB 0.698 ? Z: 7 2.100 1.258 0.365 0.248 0.833 0.500 N 0.800 Z: 18 25.616 2.057 0.745 0.930 0.882 0.412 CA 1.372 Z: 12 11.863 1.779 0.783 0.547 0.818 0.364 CB 1.316 13 residues pruned to eliminate duplicates Z: 59 43.448 2.091 0.779 0.661 0.931 0.690 CA 1.418 59 residues pruned to eliminate duplicates Z: 8 5.894 1.718 0.545 0.448 0.857 0.571 CA 1.033 Z: 64 43.374 2.087 0.765 0.598 0.921 0.651 CA 1.467 64 residues pruned to eliminate duplicates Z: 32 30.936 2.062 0.818 0.611 1.000 0.419 CB 1.334 32 residues pruned to eliminate duplicates Z: 13 19.354 1.856 1.016 0.534 1.000 0.667 CB 1.444 13 residues pruned to eliminate duplicates Z: 20 25.628 1.927 0.718 0.892 1.000 0.632 CA 1.276 20 residues pruned to eliminate duplicates Z: 13 6.423 1.567 0.553 0.406 0.750 0.500 CA 1.122 13 residues pruned to eliminate duplicates Z: 12 10.217 1.948 0.664 0.423 1.000 0.545 CA 1.030 20 residues pruned to eliminate duplicates Z: 15 18.984 1.955 0.796 0.562 0.929 0.571 CA 1.465 15 residues pruned to eliminate duplicates Z: 12 11.917 1.861 0.817 0.511 0.909 0.636 CA 1.156 12 residues pruned to eliminate duplicates Z: 19 15.662 1.900 0.204 0.915 1.000 0.833 CA 1.141 19 residues pruned to eliminate duplicates Z: 22 23.003 2.013 0.737 0.594 0.952 0.714 CA 1.377 22 residues pruned to eliminate duplicates Z: 15 19.312 2.066 0.551 0.880 0.929 0.714 CA 1.257 15 residues pruned to eliminate duplicates Z: 14 15.618 1.909 0.611 0.849 0.923 0.615 CA 1.131 14 residues pruned to eliminate duplicates Z: 34 20.278 1.887 0.724 0.539 0.879 0.545 CB 1.188 34 residues pruned to eliminate duplicates Z: 13 16.005 1.897 0.422 0.909 0.917 0.917 CA 1.326 13 residues pruned to eliminate duplicates Z: 57 35.335 1.947 0.851 0.607 0.875 0.554 CA 1.353 57 residues pruned to eliminate duplicates Z: 24 21.380 1.880 0.709 0.748 0.913 0.522 CA 1.217 24 residues pruned to eliminate duplicates Z: 16 20.542 1.908 0.643 0.913 1.000 0.733 CA 1.198 16 residues pruned to eliminate duplicates Z: 47 31.669 1.933 0.742 0.628 0.935 0.652 CA 1.314 47 residues pruned to eliminate duplicates Z: 8 9.939 1.904 0.373 0.733 1.000 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 8 8.016 1.582 0.773 0.642 0.857 0.857 CA 1.104 8 residues pruned to eliminate duplicates Z: 63 36.563 2.037 0.716 0.662 0.887 0.645 CB 1.288 63 residues pruned to eliminate duplicates Z: 13 5.797 1.495 0.857 0.440 0.750 0.500 CA 0.856 13 residues pruned to eliminate duplicates Z: 8 9.194 1.687 0.622 0.650 0.857 0.714 CB 1.288 Z: 15 20.028 1.924 0.584 0.912 1.000 0.357 CA 1.244 15 residues pruned to eliminate duplicates Z: 7 6.942 1.604 0.456 0.569 1.000 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 54 36.523 2.027 0.755 0.603 0.925 0.660 CA 1.383 54 residues pruned to eliminate duplicates Z: 40 32.367 2.003 0.876 0.609 0.923 0.667 CA 1.347 39 residues pruned to eliminate duplicates Z: 60 40.804 1.998 0.757 0.660 0.915 0.542 CB 1.425 60 residues pruned to eliminate duplicates Z: 18 12.622 1.863 0.791 0.421 0.824 0.588 CB 1.210 18 residues pruned to eliminate duplicates Z: 30 24.516 1.942 0.755 0.612 0.931 0.552 CB 1.290 30 residues pruned to eliminate duplicates Z: 9 4.131 1.694 0.660 0.186 0.625 0.375 CA 1.211 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 14.879 1.937 0.645 0.768 1.000 0.875 CB 1.303 11 residues pruned to eliminate duplicates Z: 8 5.322 1.382 0.721 0.533 1.000 0.571 CA 0.819 Z: 6 3.113 1.581 0.156 0.321 1.000 0.600 CB 0.928 6 residues pruned to eliminate duplicates Z: 10 11.527 1.784 0.698 0.555 1.000 0.667 CB 1.202 8 residues pruned to eliminate duplicates Z: 9 6.267 1.664 0.247 0.479 0.875 0.750 CA 1.247 9 residues pruned to eliminate duplicates Z: 9 9.915 1.778 0.399 0.728 1.000 0.750 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 6.233 1.647 0.398 0.672 0.857 0.571 CB 1.019 7 residues pruned to eliminate duplicates Z: 6 7.596 1.803 0.221 0.801 1.000 0.200 CA 1.186 6 residues pruned to eliminate duplicates Z: 9 7.679 1.687 0.221 0.604 0.875 0.375 CA 1.364 9 residues pruned to eliminate duplicates Z: 7 8.731 1.689 0.288 0.829 1.000 0.500 CB 1.233 7 residues pruned to eliminate duplicates Z: 9 12.999 1.806 0.591 0.554 1.000 0.500 CB 1.517 9 residues pruned to eliminate duplicates Z: 42 30.110 1.971 0.695 0.631 0.902 0.659 CA 1.379 42 residues pruned to eliminate duplicates Z: 11 7.907 1.696 0.438 0.536 0.900 0.400 CA 1.099 11 residues pruned to eliminate duplicates Z: 51 36.668 1.992 0.760 0.669 0.920 0.620 CB 1.376 51 residues pruned to eliminate duplicates Z: 13 11.120 1.723 0.444 0.695 0.833 0.667 CB 1.295 13 residues pruned to eliminate duplicates Z: 52 36.633 2.002 0.721 0.652 0.941 0.706 CA 1.373 52 residues pruned to eliminate duplicates Z: 52 35.957 1.991 0.645 0.676 0.941 0.765 CB 1.388 52 residues pruned to eliminate duplicates Z: 12 12.050 1.743 0.398 0.618 0.909 0.636 CB 1.468 12 residues pruned to eliminate duplicates Z: 14 11.527 1.607 0.480 0.613 0.923 0.462 CB 1.308 14 residues pruned to eliminate duplicates Z: 12 13.493 2.027 0.948 0.510 0.909 0.545 CA 1.122 12 residues pruned to eliminate duplicates Z: 6 2.721 1.522 0.769 0.203 0.800 0.400 CA 0.804 6 residues pruned to eliminate duplicates Z: 7 5.167 1.452 0.767 0.414 1.000 0.667 CA 0.899 7 residues pruned to eliminate duplicates Z: 12 13.754 2.020 1.021 0.478 0.909 0.545 CA 1.142 12 residues pruned to eliminate duplicates Z: 13 13.208 1.963 0.746 0.446 1.000 0.500 CA 1.175 13 residues pruned to eliminate duplicates Z: 11 18.680 2.167 0.917 0.536 1.000 0.700 CA 1.372 12 residues pruned to eliminate duplicates Z: 16 25.422 1.992 0.943 0.859 1.000 0.667 CA 1.248 16 residues pruned to eliminate duplicates Z: 82 55.141 2.091 0.791 0.640 0.975 0.667 CA 1.472 82 residues pruned to eliminate duplicates Z: 29 23.962 2.013 0.667 0.609 0.964 0.643 CB 1.262 29 residues pruned to eliminate duplicates Z: 27 31.327 2.120 0.876 0.639 1.000 0.538 CB 1.356 27 residues pruned to eliminate duplicates Z: 50 39.293 2.097 0.783 0.653 0.918 0.612 CA 1.417 50 residues pruned to eliminate duplicates Z: 24 29.449 2.115 0.824 0.688 1.000 0.609 CB 1.340 24 residues pruned to eliminate duplicates Z: 77 49.757 2.082 0.840 0.598 0.921 0.645 CA 1.473 77 residues pruned to eliminate duplicates Z: 15 24.394 2.085 0.698 0.874 1.000 0.643 CA 1.340 15 residues pruned to eliminate duplicates Z: 82 54.272 2.086 0.841 0.623 0.938 0.593 CA 1.491 82 residues pruned to eliminate duplicates Z: 16 27.663 2.021 0.934 0.901 1.000 0.667 CA 1.305 16 residues pruned to eliminate duplicates Z: 61 49.194 2.107 0.910 0.656 0.950 0.683 CA 1.437 61 residues pruned to eliminate duplicates Z: 29 31.904 2.112 0.911 0.581 0.964 0.571 CA 1.433 29 residues pruned to eliminate duplicates Z: 59 45.154 2.113 0.830 0.664 0.948 0.672 CA 1.389 59 residues pruned to eliminate duplicates Z: 31 24.962 2.010 0.767 0.551 0.900 0.400 CA 1.357 31 residues pruned to eliminate duplicates Z: 59 49.738 2.131 0.931 0.663 0.931 0.621 CA 1.466 59 residues pruned to eliminate duplicates Z: 74 49.731 2.077 0.859 0.599 0.932 0.603 CA 1.472 74 residues pruned to eliminate duplicates Z: 27 27.338 2.005 0.903 0.583 0.962 0.423 CB 1.349 27 residues pruned to eliminate duplicates Z: 39 37.774 2.072 0.927 0.587 0.974 0.579 CB 1.450 39 residues pruned to eliminate duplicates Z: 46 43.577 2.108 0.925 0.626 0.978 0.622 CB 1.454 46 residues pruned to eliminate duplicates Z: 30 28.748 2.024 0.885 0.588 0.966 0.690 CA 1.332 30 residues pruned to eliminate duplicates Z: 84 55.981 2.086 0.908 0.610 0.964 0.578 CA 1.442 84 residues pruned to eliminate duplicates Z: 19 7.117 1.596 0.621 0.267 0.722 0.278 CB 1.171 19 residues pruned to eliminate duplicates Z: 83 52.842 2.076 0.857 0.593 0.951 0.585 CA 1.455 83 residues pruned to eliminate duplicates Z: 39 32.735 2.031 0.846 0.599 0.921 0.474 CA 1.399 39 residues pruned to eliminate duplicates Z: 6 5.533 1.767 0.715 0.273 1.000 0.000 CA 1.057 6 residues pruned to eliminate duplicates Z: 73 51.139 2.097 0.878 0.635 0.944 0.611 CA 1.427 73 residues pruned to eliminate duplicates Z: 82 54.686 2.095 0.904 0.620 0.951 0.568 CA 1.431 82 residues pruned to eliminate duplicates Z: 30 27.290 2.042 0.875 0.608 0.897 0.552 CB 1.332 30 residues pruned to eliminate duplicates Z: 59 48.680 2.106 0.918 0.601 0.948 0.569 CA 1.516 58 residues pruned to eliminate duplicates Z: 22 28.349 2.059 0.886 0.790 1.000 0.476 CA 1.235 22 residues pruned to eliminate duplicates Z: 74 51.941 2.105 0.912 0.628 0.932 0.575 CA 1.438 74 residues pruned to eliminate duplicates Z: 85 53.820 2.086 0.896 0.610 0.940 0.571 CA 1.422 85 residues pruned to eliminate duplicates Z: 61 50.719 2.154 0.861 0.665 0.967 0.517 CB 1.451 61 residues pruned to eliminate duplicates Z: 47 35.783 2.054 0.837 0.604 0.891 0.630 CA 1.421 47 residues pruned to eliminate duplicates Z: 60 50.422 2.151 0.847 0.660 0.966 0.559 CA 1.475 60 residues pruned to eliminate duplicates Z: 60 50.095 2.132 0.857 0.669 0.966 0.508 CB 1.459 60 residues pruned to eliminate duplicates Z: 71 52.911 2.114 0.917 0.611 0.943 0.614 CA 1.489 71 residues pruned to eliminate duplicates Z: 75 48.773 2.088 0.831 0.599 0.946 0.554 CA 1.427 75 residues pruned to eliminate duplicates Z: 61 44.393 2.083 0.806 0.634 0.967 0.467 CA 1.391 61 residues pruned to eliminate duplicates Z: 61 51.492 2.127 0.863 0.693 0.967 0.550 CA 1.455 61 residues pruned to eliminate duplicates Z: 87 51.827 2.027 0.800 0.594 0.965 0.535 CA 1.451 86 residues pruned to eliminate duplicates Z: 21 26.521 2.051 0.897 0.831 0.900 0.650 CA 1.272 21 residues pruned to eliminate duplicates Z: 86 55.950 2.075 0.839 0.617 0.965 0.518 CA 1.476 86 residues pruned to eliminate duplicates Z: 73 57.503 2.122 0.971 0.625 0.958 0.514 CB 1.503 73 residues pruned to eliminate duplicates Z: 70 49.623 2.109 0.826 0.639 0.957 0.652 CA 1.424 70 residues pruned to eliminate duplicates Z: 75 55.505 2.098 0.883 0.653 0.973 0.541 CA 1.456 75 residues pruned to eliminate duplicates Z: 33 42.366 2.134 0.930 0.723 1.000 0.469 CA 1.487 33 residues pruned to eliminate duplicates Z: 62 50.591 2.127 0.878 0.663 0.951 0.541 CA 1.465 62 residues pruned to eliminate duplicates Z: 45 42.497 2.111 0.912 0.659 0.932 0.636 CA 1.470 45 residues pruned to eliminate duplicates Z: 70 58.059 2.125 0.977 0.664 0.957 0.594 CA 1.494 70 residues pruned to eliminate duplicates Z: 73 49.012 2.084 0.853 0.580 0.931 0.458 CA 1.488 73 residues pruned to eliminate duplicates Z: 84 53.198 2.078 0.840 0.618 0.940 0.506 CA 1.453 84 residues pruned to eliminate duplicates Z: 74 57.762 2.101 0.902 0.631 0.986 0.534 CA 1.516 74 residues pruned to eliminate duplicates Z: 32 40.721 2.127 0.963 0.733 0.935 0.645 CA 1.520 32 residues pruned to eliminate duplicates Z: 69 52.094 2.141 0.815 0.622 0.941 0.544 CA 1.539 69 residues pruned to eliminate duplicates Z: 56 46.198 2.132 0.902 0.598 0.909 0.473 CA 1.539 56 residues pruned to eliminate duplicates Z: 71 51.029 2.103 0.840 0.608 0.957 0.529 CA 1.486 71 residues pruned to eliminate duplicates Z: 47 45.992 2.114 0.987 0.648 0.935 0.609 CA 1.504 47 residues pruned to eliminate duplicates Z: 22 25.153 1.957 0.944 0.515 0.905 0.571 CA 1.572 22 residues pruned to eliminate duplicates Z: 75 50.425 2.077 0.838 0.627 0.959 0.622 CA 1.420 75 residues pruned to eliminate duplicates Z: 84 55.569 2.076 0.904 0.613 0.952 0.518 CA 1.457 84 residues pruned to eliminate duplicates Z: 72 51.924 2.111 0.904 0.621 0.915 0.521 CA 1.494 72 residues pruned to eliminate duplicates Z: 18 19.955 2.033 0.730 0.525 0.941 0.647 CA 1.427 18 residues pruned to eliminate duplicates Z: 27 21.244 2.018 0.566 0.487 0.923 0.615 CA 1.447 27 residues pruned to eliminate duplicates Z: 60 45.692 2.015 0.996 0.682 0.932 0.508 CA 1.343 115 residues pruned to eliminate duplicates Z: 64 45.830 2.028 0.888 0.680 0.937 0.667 CA 1.365 64 residues pruned to eliminate duplicates Z: 64 41.288 2.035 0.866 0.650 0.905 0.619 CA 1.317 64 residues pruned to eliminate duplicates Z: 64 44.977 2.034 0.885 0.660 0.952 0.508 CA 1.338 64 residues pruned to eliminate duplicates Z: 35 32.398 2.019 0.934 0.676 0.971 0.500 CA 1.247 35 residues pruned to eliminate duplicates Z: 86 55.064 2.083 0.917 0.604 0.941 0.588 CA 1.439 86 residues pruned to eliminate duplicates Z: 8 7.812 1.816 0.624 0.569 1.000 0.714 CA 0.937 8 residues pruned to eliminate duplicates Z: 35 27.546 1.979 0.745 0.669 0.941 0.588 CA 1.244 35 residues pruned to eliminate duplicates Z: 43 31.422 1.962 0.845 0.606 0.952 0.667 CA 1.271 43 residues pruned to eliminate duplicates Z: 81 52.008 2.059 0.921 0.599 0.913 0.588 CA 1.466 81 residues pruned to eliminate duplicates Z: 19 14.945 1.797 0.832 0.529 0.833 0.611 CA 1.247 19 residues pruned to eliminate duplicates Z: 16 14.977 1.843 0.752 0.454 0.933 0.533 CA 1.345 16 residues pruned to eliminate duplicates Z: 9 11.386 1.791 0.867 0.478 1.000 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 10.615 1.687 0.616 0.462 1.000 0.500 CA 1.430 9 residues pruned to eliminate duplicates Z: 11 20.332 1.958 0.937 0.704 1.000 0.700 CA 1.408 11 residues pruned to eliminate duplicates Z: 20 16.862 1.822 0.638 0.582 0.947 0.737 CA 1.265 20 residues pruned to eliminate duplicates Z: 13 12.449 1.707 0.623 0.512 1.000 0.833 CA 1.281 13 residues pruned to eliminate duplicates Z: 23 14.100 1.866 0.519 0.464 0.864 0.545 CA 1.274 23 residues pruned to eliminate duplicates Z: 10 11.023 1.936 0.567 0.520 0.889 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 10 11.877 1.891 0.678 0.630 1.000 0.778 CA 1.104 10 residues pruned to eliminate duplicates Z: 99 54.483 2.049 0.835 0.638 0.949 0.592 CA 1.356 96 residues pruned to eliminate duplicates Z: 17 15.625 1.816 0.603 0.825 1.000 0.750 CA 1.013 15 residues pruned to eliminate duplicates Z: 15 17.520 1.985 0.598 0.907 1.000 0.643 CA 1.049 15 residues pruned to eliminate duplicates Z: 30 28.406 2.006 0.928 0.640 0.931 0.586 CA 1.286 16 residues pruned to eliminate duplicates Z: 62 44.866 2.056 0.839 0.666 0.951 0.607 CA 1.370 30 residues pruned to eliminate duplicates Z: 16 19.511 1.850 0.688 0.926 1.000 0.733 CA 1.131 16 residues pruned to eliminate duplicates Z: 16 15.252 1.908 0.625 0.802 0.933 0.400 CA 1.046 16 residues pruned to eliminate duplicates Z: 64 43.420 2.043 0.867 0.695 0.905 0.635 CA 1.327 64 residues pruned to eliminate duplicates Z: 35 22.731 1.931 0.753 0.574 0.882 0.471 CB 1.216 35 residues pruned to eliminate duplicates Z: 37 22.308 1.906 0.705 0.602 0.861 0.500 CA 1.206 37 residues pruned to eliminate duplicates Z: 67 39.301 1.933 0.904 0.612 0.909 0.500 CA 1.300 67 residues pruned to eliminate duplicates Z: 34 23.240 1.925 0.768 0.527 0.879 0.455 CB 1.317 34 residues pruned to eliminate duplicates Z: 60 43.337 2.055 0.790 0.698 0.932 0.695 CA 1.373 60 residues pruned to eliminate duplicates Z: 30 25.842 2.007 0.833 0.643 0.897 0.379 CA 1.273 30 residues pruned to eliminate duplicates Z: 71 39.650 1.973 0.808 0.637 0.900 0.614 CA 1.299 71 residues pruned to eliminate duplicates Z: 76 43.952 1.975 0.867 0.631 0.907 0.640 CA 1.343 76 residues pruned to eliminate duplicates Z: 25 22.637 2.053 0.870 0.626 0.875 0.500 CA 1.221 25 residues pruned to eliminate duplicates Z: 62 45.178 2.049 0.902 0.669 0.934 0.623 CA 1.359 62 residues pruned to eliminate duplicates Z: 47 35.800 2.026 0.943 0.596 0.913 0.696 CA 1.340 47 residues pruned to eliminate duplicates Z: 9 12.176 2.052 0.703 0.507 1.000 0.625 CB 1.223 9 residues pruned to eliminate duplicates Z: 49 34.442 2.007 0.841 0.570 0.917 0.562 CA 1.372 49 residues pruned to eliminate duplicates Z: 60 46.098 2.055 0.894 0.688 0.949 0.678 CA 1.367 60 residues pruned to eliminate duplicates Z: 64 41.926 2.026 0.784 0.654 0.921 0.683 CA 1.375 64 residues pruned to eliminate duplicates Z: 38 29.583 2.016 0.872 0.628 0.865 0.595 CA 1.320 38 residues pruned to eliminate duplicates Z: 71 44.441 2.007 0.796 0.677 0.929 0.600 CA 1.348 71 residues pruned to eliminate duplicates Z: 74 43.186 1.980 0.824 0.650 0.918 0.658 CA 1.326 74 residues pruned to eliminate duplicates Z: 62 45.222 2.043 0.811 0.674 0.967 0.623 CA 1.378 62 residues pruned to eliminate duplicates Z: 15 15.791 2.034 0.973 0.428 0.857 0.643 CB 1.322 15 residues pruned to eliminate duplicates Z: 46 37.821 2.061 0.801 0.650 0.911 0.667 CA 1.449 46 residues pruned to eliminate duplicates Z: 64 42.967 2.025 0.825 0.668 0.952 0.635 CA 1.316 64 residues pruned to eliminate duplicates Z: 77 43.184 1.983 0.741 0.657 0.934 0.632 CA 1.327 77 residues pruned to eliminate duplicates Z: 73 46.539 2.008 0.810 0.645 0.972 0.653 CA 1.356 73 residues pruned to eliminate duplicates Z: 62 36.256 1.963 0.723 0.640 0.902 0.574 CB 1.335 62 residues pruned to eliminate duplicates Z: 34 30.823 2.021 0.793 0.693 0.970 0.697 CA 1.280 34 residues pruned to eliminate duplicates Z: 45 39.253 2.049 0.872 0.641 0.955 0.727 CB 1.417 45 residues pruned to eliminate duplicates Z: 50 36.697 2.035 0.742 0.599 0.939 0.673 CA 1.434 50 residues pruned to eliminate duplicates Z: 64 41.785 2.021 0.891 0.644 0.889 0.603 CA 1.354 64 residues pruned to eliminate duplicates Z: 63 39.164 2.030 0.783 0.640 0.887 0.645 CA 1.359 63 residues pruned to eliminate duplicates Z: 63 42.427 2.041 0.822 0.649 0.919 0.565 CA 1.371 63 residues pruned to eliminate duplicates Z: 34 31.797 2.022 0.892 0.693 0.939 0.545 CA 1.291 34 residues pruned to eliminate duplicates Z: 61 45.800 2.039 0.912 0.670 0.967 0.617 CA 1.340 61 residues pruned to eliminate duplicates Z: 41 36.098 1.994 0.945 0.651 0.925 0.625 CA 1.382 41 residues pruned to eliminate duplicates Z: 17 30.093 2.047 1.191 0.828 1.000 0.500 CA 1.263 17 residues pruned to eliminate duplicates Z: 33 36.594 2.066 0.946 0.722 0.969 0.562 CA 1.359 33 residues pruned to eliminate duplicates Z: 60 43.146 2.021 0.940 0.661 0.949 0.525 CA 1.300 60 residues pruned to eliminate duplicates Z: 62 44.958 2.040 0.968 0.683 0.902 0.656 CA 1.344 62 residues pruned to eliminate duplicates Z: 20 26.452 2.023 0.762 0.940 0.947 0.737 CA 1.248 20 residues pruned to eliminate duplicates Z: 46 39.875 2.008 0.895 0.599 0.978 0.600 CA 1.454 46 residues pruned to eliminate duplicates Z: 63 39.138 1.962 0.771 0.568 0.952 0.613 CB 1.408 48 residues pruned to eliminate duplicates Z: 24 22.225 1.943 0.704 0.820 0.870 0.522 CA 1.219 24 residues pruned to eliminate duplicates Z: 46 37.674 1.991 0.949 0.616 0.911 0.622 CA 1.423 46 residues pruned to eliminate duplicates Z: 16 11.959 1.835 0.845 0.501 0.733 0.667 CB 1.243 9 residues pruned to eliminate duplicates Z: 8 9.964 1.656 0.834 0.701 0.857 0.571 CA 1.205 8 residues pruned to eliminate duplicates Z: 8 16.855 1.973 0.811 0.749 1.000 0.857 CB 1.427 10 residues pruned to eliminate duplicates Z: 6 8.626 1.834 0.558 0.741 1.000 0.400 CA 1.088 5 residues pruned to eliminate duplicates Z: 13 23.613 1.973 0.605 0.921 1.000 0.750 CB 1.515 13 residues pruned to eliminate duplicates Z: 38 24.565 1.982 0.676 0.602 0.838 0.486 CB 1.317 38 residues pruned to eliminate duplicates Z: 29 24.645 2.007 0.783 0.583 0.893 0.500 CB 1.346 29 residues pruned to eliminate duplicates Z: 28 21.413 1.989 0.814 0.573 0.815 0.519 CB 1.306 28 residues pruned to eliminate duplicates Z: 14 23.400 1.964 0.759 0.865 1.000 0.385 CB 1.377 14 residues pruned to eliminate duplicates Z: 60 41.852 2.039 0.728 0.655 0.932 0.627 CB 1.436 60 residues pruned to eliminate duplicates Z: 28 26.367 2.045 0.809 0.619 0.926 0.481 CB 1.324 28 residues pruned to eliminate duplicates Z: 24 19.514 1.956 0.803 0.594 0.826 0.609 CB 1.276 24 residues pruned to eliminate duplicates Z: 59 41.875 2.027 0.738 0.673 0.931 0.552 CB 1.429 59 residues pruned to eliminate duplicates Z: 39 27.825 1.964 0.765 0.568 0.895 0.579 CB 1.363 39 residues pruned to eliminate duplicates Z: 29 25.243 1.950 0.819 0.607 0.964 0.571 CB 1.260 29 residues pruned to eliminate duplicates Z: 27 28.170 1.994 0.848 0.585 0.962 0.577 CB 1.437 27 residues pruned to eliminate duplicates Z: 72 50.205 2.065 0.805 0.662 0.930 0.662 CB 1.481 135 residues pruned to eliminate duplicates Z: 6 3.410 1.786 0.427 0.321 1.000 0.600 CB 0.729 6 residues pruned to eliminate duplicates Z: 27 27.550 2.033 0.861 0.630 0.923 0.654 CB 1.369 27 residues pruned to eliminate duplicates Z: 28 23.008 2.026 0.744 0.594 0.852 0.481 CB 1.344 28 residues pruned to eliminate duplicates Z: 61 42.731 2.034 0.756 0.651 0.967 0.600 CB 1.387 61 residues pruned to eliminate duplicates Z: 60 42.086 2.031 0.731 0.662 0.949 0.559 CB 1.414 60 residues pruned to eliminate duplicates Z: 28 26.773 2.013 0.876 0.620 0.889 0.481 CB 1.370 28 residues pruned to eliminate duplicates Z: 59 40.908 2.042 0.717 0.667 0.897 0.741 CB 1.465 59 residues pruned to eliminate duplicates Z: 60 42.537 2.035 0.751 0.660 0.932 0.593 CB 1.438 60 residues pruned to eliminate duplicates Z: 60 44.121 2.043 0.819 0.663 0.949 0.593 CB 1.400 60 residues pruned to eliminate duplicates Z: 62 42.473 2.003 0.725 0.661 0.951 0.590 CB 1.425 62 residues pruned to eliminate duplicates Z: 34 31.431 2.043 0.646 0.699 0.939 0.697 CA 1.444 34 residues pruned to eliminate duplicates Z: 59 44.525 2.035 0.822 0.692 0.931 0.638 CB 1.421 59 residues pruned to eliminate duplicates Z: 37 34.073 2.038 0.799 0.675 0.917 0.611 CB 1.439 38 residues pruned to eliminate duplicates Z: 18 19.233 1.988 0.438 0.909 0.882 0.588 CA 1.312 18 residues pruned to eliminate duplicates Z: 33 33.277 2.059 0.713 0.714 0.969 0.719 CA 1.418 33 residues pruned to eliminate duplicates Z: 60 40.932 2.042 0.727 0.641 0.932 0.644 CB 1.420 60 residues pruned to eliminate duplicates Z: 60 37.760 2.026 0.578 0.638 0.966 0.610 CB 1.399 60 residues pruned to eliminate duplicates Z: 62 38.495 1.986 0.689 0.634 0.934 0.705 CB 1.387 62 residues pruned to eliminate duplicates Z: 34 26.883 1.983 0.587 0.680 0.970 0.697 CA 1.300 34 residues pruned to eliminate duplicates Z: 35 28.213 2.001 0.604 0.684 0.971 0.647 CA 1.312 35 residues pruned to eliminate duplicates Z: 60 43.756 2.037 0.750 0.674 0.949 0.644 CB 1.434 60 residues pruned to eliminate duplicates Z: 45 38.284 2.048 0.711 0.701 0.955 0.636 CA 1.437 45 residues pruned to eliminate duplicates Z: 60 41.157 2.034 0.716 0.683 0.915 0.644 CB 1.417 60 residues pruned to eliminate duplicates Z: 60 43.408 2.046 0.728 0.685 0.932 0.746 CA 1.447 60 residues pruned to eliminate duplicates Z: 60 43.436 2.039 0.797 0.663 0.932 0.627 CB 1.423 60 residues pruned to eliminate duplicates Z: 21 23.100 1.936 0.714 0.614 1.000 0.900 CA 1.398 21 residues pruned to eliminate duplicates Z: 82 48.292 1.988 0.797 0.651 0.914 0.568 CB 1.429 82 residues pruned to eliminate duplicates Z: 63 38.408 1.940 0.704 0.659 0.919 0.677 CB 1.385 63 residues pruned to eliminate duplicates Z: 35 29.912 1.996 0.767 0.646 0.941 0.529 CA 1.349 35 residues pruned to eliminate duplicates Z: 33 29.131 1.987 0.690 0.707 0.938 0.625 CA 1.355 33 residues pruned to eliminate duplicates Z: 59 43.375 2.023 0.787 0.664 0.931 0.638 CB 1.454 59 residues pruned to eliminate duplicates Z: 61 40.835 2.017 0.694 0.654 0.950 0.500 CB 1.407 61 residues pruned to eliminate duplicates Z: 33 32.702 2.057 0.715 0.688 0.969 0.594 CA 1.424 33 residues pruned to eliminate duplicates Z: 35 28.801 2.001 0.666 0.682 0.941 0.588 CA 1.332 35 residues pruned to eliminate duplicates Z: 60 42.481 2.033 0.782 0.670 0.949 0.661 CB 1.374 60 residues pruned to eliminate duplicates Z: 33 31.163 2.013 0.738 0.717 0.938 0.656 CA 1.380 33 residues pruned to eliminate duplicates Z: 36 30.142 2.023 0.702 0.645 0.914 0.600 CA 1.413 36 residues pruned to eliminate duplicates Z: 33 33.183 2.066 0.672 0.740 0.969 0.750 CA 1.413 33 residues pruned to eliminate duplicates Z: 34 28.828 2.000 0.589 0.725 0.909 0.636 CA 1.418 34 residues pruned to eliminate duplicates Z: 74 45.488 2.010 0.782 0.628 0.918 0.589 CB 1.435 74 residues pruned to eliminate duplicates Z: 73 44.080 2.033 0.741 0.627 0.903 0.681 CB 1.442 73 residues pruned to eliminate duplicates Z: 72 47.504 2.041 0.813 0.645 0.915 0.662 CB 1.454 72 residues pruned to eliminate duplicates Z: 46 37.732 2.053 0.784 0.650 0.911 0.600 CA 1.466 46 residues pruned to eliminate duplicates Z: 60 43.633 2.091 0.768 0.676 0.949 0.780 CB 1.377 60 residues pruned to eliminate duplicates Z: 11 21.337 2.130 1.058 0.651 1.000 0.700 CB 1.337 11 residues pruned to eliminate duplicates Z: 35 35.991 2.047 0.853 0.733 0.941 0.794 CA 1.402 35 residues pruned to eliminate duplicates Z: 49 38.281 1.967 0.924 0.646 0.917 0.667 CA 1.389 49 residues pruned to eliminate duplicates Z: 62 36.582 2.055 0.685 0.669 0.869 0.574 CB 1.332 62 residues pruned to eliminate duplicates Z: 39 36.824 2.062 0.750 0.712 0.947 0.684 CA 1.442 39 residues pruned to eliminate duplicates Z: 63 41.997 2.045 0.790 0.645 0.952 0.548 CB 1.338 63 residues pruned to eliminate duplicates Z: 64 42.395 2.049 0.768 0.662 0.952 0.571 CB 1.332 64 residues pruned to eliminate duplicates Z: 63 40.759 2.065 0.713 0.656 0.935 0.677 CB 1.353 63 residues pruned to eliminate duplicates Z: 64 41.360 2.051 0.801 0.651 0.905 0.635 CB 1.354 64 residues pruned to eliminate duplicates Z: 50 35.679 1.973 0.829 0.608 0.898 0.653 CA 1.419 50 residues pruned to eliminate duplicates Z: 22 12.359 1.852 0.556 0.414 0.857 0.571 CA 1.195 22 residues pruned to eliminate duplicates Z: 15 8.880 1.819 0.821 0.305 0.714 0.500 CA 1.247 15 residues pruned to eliminate duplicates Z: 16 10.048 1.875 0.544 0.421 0.800 0.467 CB 1.216 16 residues pruned to eliminate duplicates Z: 8 10.305 1.819 0.806 0.544 0.857 0.429 CB 1.324 8 residues pruned to eliminate duplicates Z: 6 8.094 1.709 1.110 0.444 1.000 0.600 CA 1.063 Z: 6 2.992 1.462 0.502 0.298 0.800 0.600 CB 0.954 Z: 19 20.435 2.111 0.359 0.801 0.889 0.611 CA 1.452 Z: 20 28.402 2.096 0.739 0.867 0.947 0.526 CA 1.381 19 residues pruned to eliminate duplicates Z: 19 20.648 1.951 0.447 0.902 1.000 0.778 CA 1.229 19 residues pruned to eliminate duplicates Z: 64 38.862 2.035 0.823 0.631 0.873 0.603 CA 1.337 84 residues pruned to eliminate duplicates Z: 34 27.973 2.107 0.610 0.658 0.909 0.545 CB 1.363 6 residues pruned to eliminate duplicates Z: 20 24.733 2.034 0.653 0.906 0.895 0.632 CA 1.341 20 residues pruned to eliminate duplicates Z: 62 38.325 2.071 0.666 0.650 0.934 0.689 CB 1.323 96 residues pruned to eliminate duplicates Z: 40 37.068 2.066 0.810 0.708 0.897 0.692 CA 1.464 40 residues pruned to eliminate duplicates Z: 39 40.305 2.086 0.907 0.718 0.921 0.711 CB 1.465 39 residues pruned to eliminate duplicates Z: 40 36.880 2.065 0.820 0.711 0.897 0.718 CA 1.446 40 residues pruned to eliminate duplicates Z: 30 27.038 2.012 0.828 0.685 0.897 0.586 CB 1.286 6 residues pruned to eliminate duplicates Z: 19 33.519 2.071 0.861 0.913 1.000 0.500 CA 1.450 19 residues pruned to eliminate duplicates Z: 15 23.746 2.050 0.898 0.923 0.929 0.643 CA 1.234 15 residues pruned to eliminate duplicates Z: 35 31.181 2.066 0.783 0.655 0.941 0.735 CB 1.335 32 residues pruned to eliminate duplicates Z: 20 23.069 2.031 0.533 0.892 0.947 0.632 CA 1.289 20 residues pruned to eliminate duplicates Z: 21 24.060 2.025 0.746 0.790 0.950 0.650 CA 1.242 21 residues pruned to eliminate duplicates Z: 35 29.836 2.017 0.809 0.640 0.882 0.588 CA 1.394 36 residues pruned to eliminate duplicates Z: 21 22.441 1.911 0.747 0.873 0.950 0.650 CA 1.152 21 residues pruned to eliminate duplicates Z: 50 35.515 1.999 0.662 0.666 0.959 0.612 CB 1.366 19 residues pruned to eliminate duplicates Z: 21 18.689 1.946 0.463 0.780 0.950 0.700 CA 1.207 21 residues pruned to eliminate duplicates Z: 64 39.201 2.047 0.658 0.588 0.984 0.619 CA 1.359 48 residues pruned to eliminate duplicates Z: 17 11.124 1.857 0.232 0.681 0.938 0.562 CA 1.098 16 residues pruned to eliminate duplicates Z: 15 14.098 1.914 0.521 0.778 0.929 0.500 CA 1.090 15 residues pruned to eliminate duplicates Z: 49 30.300 1.955 0.587 0.608 0.979 0.646 CB 1.299 29 residues pruned to eliminate duplicates Z: 13 15.008 2.053 0.327 0.870 1.000 0.667 CA 1.161 13 residues pruned to eliminate duplicates Z: 16 14.585 1.991 0.465 0.703 0.933 0.667 CB 1.150 16 residues pruned to eliminate duplicates Z: 62 39.611 2.060 0.828 0.615 0.902 0.623 CA 1.340 100 residues pruned to eliminate duplicates Z: 8 9.009 1.992 0.035 0.863 1.000 0.714 CA 1.212 Z: 16 12.240 1.932 0.300 0.643 1.000 0.533 CA 1.101 24 residues pruned to eliminate duplicates Z: 29 14.554 1.907 0.454 0.463 0.964 0.571 CB 1.069 29 residues pruned to eliminate duplicates Z: 48 27.294 1.985 0.669 0.590 0.830 0.447 CB 1.329 48 residues pruned to eliminate duplicates Z: 64 39.286 2.041 0.745 0.615 0.937 0.635 CB 1.331 64 residues pruned to eliminate duplicates Z: 21 20.355 2.084 0.949 0.499 0.900 0.650 CB 1.247 21 residues pruned to eliminate duplicates Z: 49 33.388 2.026 0.701 0.611 0.938 0.458 CB 1.342 49 residues pruned to eliminate duplicates Z: 26 17.775 2.005 0.607 0.538 0.960 0.560 CB 1.107 26 residues pruned to eliminate duplicates Z: 31 19.715 1.961 0.688 0.458 0.933 0.467 CB 1.217 31 residues pruned to eliminate duplicates Z: 48 36.094 2.064 0.820 0.610 0.915 0.745 CB 1.380 48 residues pruned to eliminate duplicates Z: 32 17.512 1.873 0.819 0.466 0.935 0.581 CB 1.022 32 residues pruned to eliminate duplicates Z: 63 38.914 2.053 0.680 0.640 0.919 0.710 CB 1.367 63 residues pruned to eliminate duplicates Z: 47 38.197 2.078 0.755 0.614 0.978 0.587 CB 1.417 47 residues pruned to eliminate duplicates Z: 63 36.950 2.018 0.719 0.646 0.919 0.613 CB 1.284 37 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 12 B: 9 C: 10 D: 147 E: 12 F: 48 G: 26 CC for partial structure against native data = 36.33 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.373, Connect. = 0.709 for dens.mod. cycle 1 = 0.306, Contrast = 0.429, Connect. = 0.731 for dens.mod. cycle 2 = 0.307, Contrast = 0.532, Connect. = 0.769 for dens.mod. cycle 3 = 0.307, Contrast = 0.533, Connect. = 0.771 for dens.mod. cycle 4 = 0.307, Contrast = 0.547, Connect. = 0.774 for dens.mod. cycle 5 = 0.307, Contrast = 0.547, Connect. = 0.776 for dens.mod. cycle 6 = 0.307, Contrast = 0.554, Connect. = 0.778 for dens.mod. cycle 7 = 0.307, Contrast = 0.554, Connect. = 0.779 for dens.mod. cycle 8 = 0.307, Contrast = 0.557, Connect. = 0.780 for dens.mod. cycle 9 = 0.307, Contrast = 0.557, Connect. = 0.780 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.32 - 3.43 - 3.00 - 2.73 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.656 0.711 0.720 0.707 0.720 0.685 0.690 0.687 0.611 0.591 0.834 0.885 0.906 0.892 0.911 0.881 0.886 0.889 0.829 0.797 N 2377 2396 2347 2352 2428 2405 2376 2442 2270 2281 Estimated mean FOM = 0.678 Pseudo-free CC = 68.36 % Best trace (cycle 2 with CC 45.83%) was saved as ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 1.8 - FFTs and peak-searches 16.8 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 1019.5 - Tripeptide search 5746.6 - Chain tracing 0.0 - NCS analysis 8.1 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:39:11 Total time: 6793.44 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 113.79 Used memory is bytes: 26553488