null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:39:34 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: ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.ins Phases from ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.phi Native data from ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.hkl Listing output to ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.lst Phases output to ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.phs Poly-Ala trace output to ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 36467 Reflections read from file ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.phi 36467 Reflections read from file ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.hkl 36467 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000036h^2 +0.002653k^2 -0.000269l^2 +0.000000kl +0.000164hl +0.000000hk 564 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 64 x 82 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.728 = 0.300, Contrast = 0.425, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.447, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.524, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.568, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.581, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2555 peaks > 0.5 sigma used to seed fragment search Space for about 606 unique residues taking solvent into account 565 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 48 32.024 1.961 0.962 0.649 0.894 0.553 CB 1.183 B: 10 23.416 2.151 0.892 0.901 1.000 0.889 CB 1.368 C: 28 29.109 1.978 0.948 0.671 0.926 0.556 CB 1.341 11 residues pruned to eliminate duplicates D: 14 20.960 2.059 0.877 0.921 1.000 0.923 CB 1.058 14 residues pruned to eliminate duplicates E: 14 25.777 1.956 0.653 0.888 1.000 0.692 CB 1.592 F: 13 19.811 2.004 0.554 0.886 0.917 0.833 CB 1.445 13 residues pruned to eliminate duplicates G: 30 28.396 1.938 0.991 0.624 0.931 0.552 CB 1.306 30 residues pruned to eliminate duplicates H: 29 33.523 1.940 1.017 0.675 0.964 0.571 CB 1.429 28 residues pruned to eliminate duplicates I: 63 43.611 2.069 0.883 0.669 0.952 0.565 CB 1.278 24 residues pruned to eliminate duplicates J: 17 31.297 1.933 1.234 0.853 0.938 0.625 CA 1.429 17 residues pruned to eliminate duplicates K: 11 20.653 1.963 1.142 0.849 1.000 0.800 CA 1.151 L: 9 25.705 2.167 1.192 0.882 1.000 0.750 CA 1.384 9 residues pruned to eliminate duplicates M: 13 25.735 1.944 0.966 0.879 1.000 0.667 CA 1.410 13 residues pruned to eliminate duplicates N: 30 30.611 1.907 1.125 0.656 0.931 0.621 CB 1.304 30 residues pruned to eliminate duplicates O: 14 25.407 2.004 0.655 0.830 1.000 0.538 CB 1.597 14 residues pruned to eliminate duplicates P: 9 26.350 2.132 1.190 0.908 1.000 1.000 CA 1.417 10 residues pruned to eliminate duplicates Q: 11 9.207 1.763 0.886 0.510 0.800 0.500 CB 1.083 R: 12 23.951 1.918 0.760 0.896 1.000 0.636 CB 1.532 12 residues pruned to eliminate duplicates S: 13 20.924 1.997 0.433 0.929 1.000 1.000 CB 1.477 13 residues pruned to eliminate duplicates T: 13 13.328 1.830 0.313 0.807 0.917 0.750 CA 1.337 U: 8 10.879 1.734 1.101 0.727 0.714 0.571 CB 1.288 8 residues pruned to eliminate duplicates V: 18 20.346 2.027 1.358 0.528 0.765 0.471 CB 1.314 18 residues pruned to eliminate duplicates W: 28 31.282 1.952 1.081 0.665 0.963 0.741 CB 1.321 28 residues pruned to eliminate duplicates X: 15 20.209 1.842 0.699 0.912 1.000 0.786 CB 1.222 Y: 12 24.124 2.018 0.938 0.887 0.909 0.545 CA 1.474 12 residues pruned to eliminate duplicates Z: 13 13.969 1.765 0.480 0.827 1.000 0.500 CA 1.163 13 residues pruned to eliminate duplicates Z: 22 15.540 1.842 0.617 0.641 0.857 0.476 CB 1.164 Z: 21 19.463 1.959 0.616 0.635 0.900 0.650 CB 1.346 22 residues pruned to eliminate duplicates Z: 59 36.595 1.974 0.865 0.476 0.931 0.500 CB 1.436 29 residues pruned to eliminate duplicates Z: 11 20.603 2.020 0.977 0.893 0.900 0.800 CA 1.302 11 residues pruned to eliminate duplicates Z: 13 13.770 1.757 0.693 0.715 0.917 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 12 12.030 1.883 0.299 0.808 0.909 0.636 CA 1.247 13 residues pruned to eliminate duplicates Z: 18 24.710 1.854 0.757 0.884 1.000 0.941 CB 1.329 18 residues pruned to eliminate duplicates Z: 12 24.354 1.988 1.458 0.891 0.909 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 12 26.800 2.100 0.748 0.932 1.000 0.818 CB 1.537 12 residues pruned to eliminate duplicates Z: 6 7.649 1.619 0.768 0.647 0.800 0.600 CB 1.303 Z: 14 14.331 1.745 0.658 0.774 0.923 0.615 CA 1.168 12 residues pruned to eliminate duplicates Z: 22 22.020 1.920 0.856 0.535 0.905 0.619 CB 1.439 25 residues pruned to eliminate duplicates Z: 14 15.449 1.855 0.602 0.778 0.923 0.538 CA 1.222 14 residues pruned to eliminate duplicates Z: 16 28.281 1.875 1.110 0.908 0.867 0.667 CB 1.513 16 residues pruned to eliminate duplicates Z: 16 14.481 1.808 0.533 0.847 0.867 0.733 CB 1.156 16 residues pruned to eliminate duplicates Z: 18 27.619 1.883 1.143 0.851 1.000 0.647 CA 1.229 18 residues pruned to eliminate duplicates Z: 7 11.393 1.800 0.942 0.599 0.833 0.667 CA 1.453 Z: 13 15.268 1.765 0.480 0.731 0.917 0.750 CA 1.496 Z: 10 18.195 1.823 0.689 0.879 1.000 0.556 CA 1.428 10 residues pruned to eliminate duplicates Z: 12 22.551 2.040 0.528 0.901 1.000 0.727 CB 1.558 12 residues pruned to eliminate duplicates Z: 19 19.010 1.942 0.855 0.526 0.889 0.556 CA 1.365 13 residues pruned to eliminate duplicates Z: 10 11.511 1.706 0.727 0.791 0.778 0.556 CB 1.297 10 residues pruned to eliminate duplicates Z: 14 15.474 1.720 0.539 0.776 0.923 0.615 CA 1.377 14 residues pruned to eliminate duplicates Z: 10 15.333 1.899 0.551 0.914 0.889 0.889 CB 1.380 Z: 8 8.347 1.726 0.665 0.592 0.714 0.714 CA 1.408 8 residues pruned to eliminate duplicates Z: 16 18.961 1.858 1.053 0.830 1.000 0.667 CB 0.965 16 residues pruned to eliminate duplicates Z: 18 23.044 1.865 0.763 0.786 0.941 0.647 CB 1.405 18 residues pruned to eliminate duplicates Z: 13 17.462 1.902 0.674 0.833 0.917 0.500 CB 1.296 Z: 6 11.910 1.912 1.316 0.675 0.800 0.600 CA 1.279 Z: 11 9.448 1.640 0.352 0.816 0.900 0.800 CB 1.138 11 residues pruned to eliminate duplicates Z: 12 17.091 1.938 0.558 0.811 1.000 0.818 CA 1.302 12 residues pruned to eliminate duplicates Z: 11 14.132 1.990 0.675 0.829 0.800 0.800 CA 1.261 11 residues pruned to eliminate duplicates Z: 17 22.792 1.857 0.668 0.864 1.000 0.812 CA 1.348 17 residues pruned to eliminate duplicates Z: 10 30.362 2.136 1.259 0.910 1.000 0.778 CA 1.488 10 residues pruned to eliminate duplicates Z: 12 16.365 1.972 0.886 0.847 0.818 0.455 CB 1.204 Z: 16 27.672 1.903 1.033 0.846 1.000 0.600 CA 1.372 16 residues pruned to eliminate duplicates Z: 17 18.506 1.824 0.949 0.763 0.750 0.438 CA 1.374 17 residues pruned to eliminate duplicates Z: 9 11.613 1.617 0.667 0.710 1.000 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 13 14.259 2.005 0.857 0.916 1.000 0.583 CB 0.781 13 residues pruned to eliminate duplicates Z: 10 10.537 1.659 0.176 0.876 1.000 0.778 CA 1.309 Z: 18 22.390 1.881 0.573 0.828 0.941 0.706 CB 1.468 18 residues pruned to eliminate duplicates Z: 39 36.016 1.984 0.967 0.648 0.921 0.658 CA 1.415 38 residues pruned to eliminate duplicates Z: 10 23.930 2.097 1.177 0.888 1.000 0.667 CA 1.259 10 residues pruned to eliminate duplicates Z: 9 11.318 2.004 0.580 0.374 1.000 0.625 CB 1.445 9 residues pruned to eliminate duplicates Z: 17 27.075 1.839 0.961 0.879 0.938 0.750 CB 1.452 22 residues pruned to eliminate duplicates Z: 11 11.644 1.645 0.519 0.851 0.900 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 12 15.339 1.866 1.280 0.770 0.818 0.364 CA 1.047 12 residues pruned to eliminate duplicates Z: 13 12.770 1.727 0.570 0.723 0.833 0.667 CB 1.334 Z: 18 20.900 1.851 0.869 0.824 0.824 0.529 CB 1.345 18 residues pruned to eliminate duplicates Z: 17 21.037 1.990 1.048 0.566 0.938 0.562 CB 1.291 17 residues pruned to eliminate duplicates Z: 9 11.971 1.824 0.718 0.806 1.000 0.750 CA 1.034 Z: 10 17.381 1.886 1.336 0.421 0.889 0.556 CB 1.606 7 residues pruned to eliminate duplicates Z: 7 5.346 1.638 0.463 0.394 0.833 0.333 CA 1.222 Z: 14 9.017 1.669 0.659 0.663 0.769 0.385 CB 1.010 14 residues pruned to eliminate duplicates Z: 15 12.453 1.852 0.818 0.823 0.929 0.357 CB 0.805 15 residues pruned to eliminate duplicates Z: 11 29.232 2.132 1.229 0.843 1.000 0.600 CA 1.448 16 residues pruned to eliminate duplicates Z: 12 23.083 2.038 0.953 0.882 1.000 0.727 CA 1.266 12 residues pruned to eliminate duplicates Z: 16 28.812 1.965 1.230 0.889 0.933 0.533 CA 1.310 16 residues pruned to eliminate duplicates Z: 7 10.521 1.935 0.459 0.856 1.000 0.833 CA 1.121 7 residues pruned to eliminate duplicates Z: 21 19.593 2.033 0.920 0.418 0.800 0.350 CB 1.528 17 residues pruned to eliminate duplicates Z: 12 18.100 1.877 0.813 0.790 0.909 0.727 CA 1.367 10 residues pruned to eliminate duplicates Z: 68 42.093 1.983 0.915 0.642 0.910 0.493 CB 1.302 68 residues pruned to eliminate duplicates Z: 10 19.529 1.867 1.100 0.865 1.000 0.778 CB 1.216 10 residues pruned to eliminate duplicates Z: 6 6.479 1.734 0.642 0.598 1.000 0.600 CB 0.926 Z: 9 4.929 1.652 0.691 0.401 0.750 0.500 CB 0.923 Z: 13 20.502 2.037 0.645 0.896 0.917 0.583 CB 1.381 13 residues pruned to eliminate duplicates Z: 11 13.212 2.032 0.636 0.874 0.800 0.500 CB 1.143 11 residues pruned to eliminate duplicates Z: 12 13.443 1.708 0.374 0.919 1.000 0.909 CB 1.217 10 residues pruned to eliminate duplicates Z: 15 17.849 1.863 0.878 0.909 0.929 0.429 CB 1.041 15 residues pruned to eliminate duplicates Z: 35 31.554 2.031 0.883 0.699 0.941 0.618 CB 1.254 35 residues pruned to eliminate duplicates Z: 7 7.710 1.811 0.787 0.615 1.000 0.833 CB 0.872 7 residues pruned to eliminate duplicates Z: 9 13.249 1.730 0.772 0.883 1.000 0.750 CB 1.104 Z: 10 13.612 1.807 0.291 0.889 1.000 0.889 CB 1.401 10 residues pruned to eliminate duplicates Z: 9 18.189 2.117 0.424 0.839 1.000 0.750 CB 1.593 9 residues pruned to eliminate duplicates Z: 12 9.268 1.854 0.466 0.473 0.818 0.455 CB 1.292 12 residues pruned to eliminate duplicates Z: 12 18.597 1.914 0.986 0.870 1.000 0.818 CA 1.076 12 residues pruned to eliminate duplicates Z: 8 12.702 1.875 0.848 0.875 1.000 0.857 CB 1.007 8 residues pruned to eliminate duplicates Z: 6 4.457 1.760 0.512 0.469 0.600 0.400 CB 1.288 Z: 7 2.479 1.465 0.315 0.354 1.000 0.500 CB 0.615 Z: 27 25.230 1.998 0.910 0.419 0.962 0.538 CA 1.468 27 residues pruned to eliminate duplicates Z: 9 13.405 1.878 0.892 0.870 0.875 0.875 CB 1.113 8 residues pruned to eliminate duplicates Z: 15 18.320 1.950 0.944 0.804 1.000 0.643 CB 0.990 15 residues pruned to eliminate duplicates Z: 12 26.842 1.954 0.841 0.917 1.000 1.000 CA 1.587 12 residues pruned to eliminate duplicates Z: 14 19.728 1.922 0.842 0.933 1.000 0.462 CB 1.079 14 residues pruned to eliminate duplicates Z: 13 17.830 1.764 0.701 0.846 1.000 0.750 CA 1.274 13 residues pruned to eliminate duplicates Z: 14 26.558 1.969 0.944 0.891 0.923 0.615 CB 1.498 14 residues pruned to eliminate duplicates Z: 12 12.570 1.730 0.338 0.880 1.000 1.000 CA 1.187 12 residues pruned to eliminate duplicates Z: 10 8.135 1.706 0.397 0.894 1.000 0.889 CB 0.816 7 residues pruned to eliminate duplicates Z: 9 5.491 1.650 0.415 0.374 0.875 0.500 CA 1.088 14 residues pruned to eliminate duplicates Z: 14 20.679 1.935 0.673 0.808 0.923 0.462 CB 1.468 14 residues pruned to eliminate duplicates Z: 8 11.164 1.748 0.473 0.874 1.000 0.857 CA 1.193 8 residues pruned to eliminate duplicates Z: 8 11.373 1.768 0.926 0.447 1.000 0.857 CB 1.332 7 residues pruned to eliminate duplicates Z: 10 15.346 1.741 0.847 0.769 1.000 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 12 15.703 1.918 0.586 0.842 1.000 0.636 CB 1.160 13 residues pruned to eliminate duplicates Z: 11 17.323 1.926 0.895 0.831 1.000 0.500 CA 1.127 11 residues pruned to eliminate duplicates Z: 36 27.498 1.923 0.931 0.503 0.886 0.571 CB 1.409 36 residues pruned to eliminate duplicates Z: 14 23.517 1.893 0.805 0.859 1.000 0.923 CB 1.405 14 residues pruned to eliminate duplicates Z: 13 25.502 2.097 0.643 0.915 1.000 0.750 CB 1.510 13 residues pruned to eliminate duplicates Z: 44 28.148 2.040 0.955 0.431 0.884 0.488 CB 1.308 35 residues pruned to eliminate duplicates Z: 14 15.818 1.886 0.493 0.721 0.923 0.308 CB 1.383 14 residues pruned to eliminate duplicates Z: 7 2.425 1.461 0.306 0.240 0.667 0.500 N 1.051 Z: 11 20.136 1.992 1.047 0.880 1.000 0.900 CA 1.132 11 residues pruned to eliminate duplicates Z: 12 15.167 1.776 0.481 0.903 1.000 0.818 CB 1.239 12 residues pruned to eliminate duplicates Z: 8 5.961 1.937 0.358 0.540 0.714 0.429 CA 1.153 8 residues pruned to eliminate duplicates Z: 11 14.064 1.622 0.443 0.894 1.000 0.800 CA 1.362 10 residues pruned to eliminate duplicates Z: 10 15.408 1.788 0.421 0.931 1.000 0.889 CA 1.413 9 residues pruned to eliminate duplicates Z: 37 33.475 1.983 1.149 0.695 0.889 0.583 CB 1.233 37 residues pruned to eliminate duplicates Z: 11 14.059 1.799 0.560 0.874 1.000 0.900 CA 1.152 11 residues pruned to eliminate duplicates Z: 12 12.997 1.615 0.582 0.805 0.909 0.636 CB 1.292 12 residues pruned to eliminate duplicates Z: 13 15.875 1.615 0.622 0.908 1.000 0.917 CA 1.242 13 residues pruned to eliminate duplicates Z: 14 25.954 1.944 0.889 0.925 1.000 0.385 CB 1.376 14 residues pruned to eliminate duplicates Z: 15 14.696 1.846 0.753 0.484 0.929 0.714 CB 1.329 15 residues pruned to eliminate duplicates Z: 12 14.188 1.807 0.763 0.602 0.909 0.364 CB 1.340 12 residues pruned to eliminate duplicates Z: 10 14.982 1.833 0.589 0.863 1.000 0.667 CB 1.258 10 residues pruned to eliminate duplicates Z: 6 12.720 1.725 1.123 0.609 1.000 1.000 CA 1.401 5 residues pruned to eliminate duplicates Z: 14 16.104 1.977 1.026 0.891 1.000 0.692 CB 0.802 14 residues pruned to eliminate duplicates Z: 6 2.748 1.801 0.427 0.292 0.600 0.400 CA 1.007 Z: 9 12.161 1.794 0.221 0.884 1.000 1.000 CB 1.418 9 residues pruned to eliminate duplicates Z: 11 16.102 1.743 0.796 0.829 0.900 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 11 10.521 1.776 0.871 0.670 0.700 0.400 CA 1.223 11 residues pruned to eliminate duplicates Z: 16 11.807 1.903 0.832 0.395 0.800 0.267 CB 1.222 16 residues pruned to eliminate duplicates Z: 7 3.382 1.648 -0.124 0.501 1.000 0.667 CB 0.956 Z: 25 12.144 1.777 0.487 0.363 0.792 0.333 CB 1.373 27 residues pruned to eliminate duplicates Z: 17 15.524 1.812 0.754 0.707 0.875 0.500 CB 1.156 12 residues pruned to eliminate duplicates Z: 9 15.391 1.931 0.506 0.791 1.000 0.625 CA 1.449 9 residues pruned to eliminate duplicates Z: 22 15.222 1.835 0.804 0.525 0.810 0.571 CB 1.209 12 residues pruned to eliminate duplicates Z: 29 20.978 1.826 0.890 0.560 0.821 0.500 CB 1.319 29 residues pruned to eliminate duplicates Z: 14 16.043 1.574 0.718 0.891 1.000 0.769 CB 1.182 13 residues pruned to eliminate duplicates Z: 12 15.300 1.638 0.680 0.867 0.909 0.909 CB 1.349 12 residues pruned to eliminate duplicates Z: 9 10.829 1.778 0.432 0.838 0.875 0.875 CB 1.284 9 residues pruned to eliminate duplicates Z: 40 33.230 1.952 0.847 0.630 0.949 0.667 CB 1.377 39 residues pruned to eliminate duplicates Z: 31 20.297 1.910 0.806 0.388 0.933 0.533 CB 1.296 31 residues pruned to eliminate duplicates Z: 11 9.115 1.736 0.552 0.434 0.900 0.700 CB 1.273 7 residues pruned to eliminate duplicates Z: 11 16.075 1.896 0.777 0.892 0.900 0.800 CB 1.205 11 residues pruned to eliminate duplicates Z: 59 36.623 1.932 0.909 0.503 0.931 0.569 CB 1.396 59 residues pruned to eliminate duplicates Z: 17 22.476 1.860 0.725 0.844 1.000 0.688 CB 1.303 17 residues pruned to eliminate duplicates Z: 11 21.988 1.985 0.903 0.882 1.000 0.700 CA 1.332 13 residues pruned to eliminate duplicates Z: 14 14.692 1.925 1.096 0.899 0.923 0.769 CB 0.782 14 residues pruned to eliminate duplicates Z: 14 13.486 1.900 0.416 0.628 0.923 0.538 CB 1.336 14 residues pruned to eliminate duplicates Z: 19 16.847 1.900 0.947 0.378 0.889 0.611 CB 1.375 19 residues pruned to eliminate duplicates Z: 22 21.177 1.876 1.055 0.549 0.952 0.571 CB 1.200 20 residues pruned to eliminate duplicates Z: 8 10.199 1.913 1.116 0.471 0.714 0.429 CB 1.373 8 residues pruned to eliminate duplicates Z: 12 10.182 1.611 0.411 0.914 0.909 0.909 CA 1.051 12 residues pruned to eliminate duplicates Z: 13 17.892 1.788 0.784 0.854 0.917 0.583 CA 1.305 13 residues pruned to eliminate duplicates Z: 12 8.557 1.634 0.293 0.865 1.000 0.909 CB 0.895 12 residues pruned to eliminate duplicates 6 0.957 1.312 -0.211 0.619 0.800 0.800 CB 0.462 ? Z: 54 40.083 1.997 0.840 0.707 0.943 0.679 CB 1.316 56 residues pruned to eliminate duplicates Z: 6 2.039 1.660 0.045 0.484 0.800 0.200 CB 0.668 6 residues pruned to eliminate duplicates Z: 12 13.204 1.778 0.488 0.852 1.000 0.636 CA 1.113 11 residues pruned to eliminate duplicates Z: 25 12.688 1.623 0.919 0.482 0.833 0.625 CB 1.016 25 residues pruned to eliminate duplicates Z: 10 10.586 1.726 0.627 0.829 0.778 0.556 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 2.869 1.541 0.040 0.296 0.857 0.143 N 0.992 Z: 8 7.539 1.530 0.456 0.713 1.000 0.857 CB 1.054 8 residues pruned to eliminate duplicates Z: 11 19.020 1.953 0.803 0.875 1.000 0.700 CB 1.242 11 residues pruned to eliminate duplicates Z: 32 26.981 1.916 0.908 0.652 0.903 0.484 CB 1.274 32 residues pruned to eliminate duplicates Z: 13 21.449 1.898 0.740 0.891 1.000 0.833 CA 1.348 13 residues pruned to eliminate duplicates Z: 15 16.574 1.769 0.967 0.700 0.929 0.357 CA 1.142 15 residues pruned to eliminate duplicates Z: 12 16.522 1.777 0.464 0.922 1.000 1.000 CA 1.347 12 residues pruned to eliminate duplicates Z: 47 28.400 1.938 0.923 0.411 0.891 0.609 CB 1.384 47 residues pruned to eliminate duplicates Z: 9 9.508 1.759 0.821 0.564 0.875 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 13 16.019 1.747 0.600 0.843 0.917 0.667 CA 1.344 13 residues pruned to eliminate duplicates Z: 20 12.204 1.675 0.236 0.563 1.000 0.474 CA 1.272 17 residues pruned to eliminate duplicates Z: 12 17.650 2.042 0.433 0.826 1.000 0.727 CA 1.372 12 residues pruned to eliminate duplicates Z: 13 16.114 1.653 0.625 0.902 0.917 0.750 CA 1.348 13 residues pruned to eliminate duplicates Z: 9 7.346 1.538 0.210 0.800 0.875 0.750 N 1.227 9 residues pruned to eliminate duplicates Z: 11 22.039 1.893 0.893 0.902 1.000 0.700 CA 1.387 11 residues pruned to eliminate duplicates Z: 8 4.720 1.222 0.690 0.744 0.714 0.429 O 0.972 Z: 11 17.239 1.940 0.832 0.881 0.900 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 15 15.477 1.927 0.870 0.887 0.929 0.857 CB 0.891 15 residues pruned to eliminate duplicates Z: 15 7.506 1.895 0.419 0.319 0.857 0.429 CB 1.063 9 residues pruned to eliminate duplicates Z: 22 21.236 2.039 1.028 0.370 0.952 0.619 CB 1.353 22 residues pruned to eliminate duplicates Z: 17 28.566 1.904 0.990 0.880 0.938 0.625 CB 1.457 17 residues pruned to eliminate duplicates Z: 11 6.975 1.817 0.571 0.332 0.800 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 10 11.890 1.748 0.951 0.881 1.000 0.556 CB 0.842 10 residues pruned to eliminate duplicates Z: 19 8.005 1.772 0.468 0.235 0.889 0.389 CB 1.111 21 residues pruned to eliminate duplicates Z: 12 16.113 1.939 0.638 0.893 0.818 0.727 CB 1.342 12 residues pruned to eliminate duplicates Z: 55 32.592 1.934 0.849 0.524 0.907 0.556 CB 1.335 55 residues pruned to eliminate duplicates Z: 9 3.931 1.437 0.347 0.220 0.875 0.625 CA 1.139 Z: 9 6.015 1.851 0.746 0.366 0.750 0.250 CB 1.014 Z: 49 29.435 1.976 0.930 0.405 0.875 0.562 CB 1.407 49 residues pruned to eliminate duplicates Z: 23 23.783 1.948 0.792 0.630 0.955 0.545 CB 1.347 23 residues pruned to eliminate duplicates Z: 6 3.527 1.621 -0.215 0.744 0.800 0.800 N 1.246 Z: 16 12.131 1.834 0.467 0.784 0.867 0.800 CB 1.046 16 residues pruned to eliminate duplicates Z: 12 10.939 1.554 0.540 0.827 0.909 0.545 N 1.143 12 residues pruned to eliminate duplicates Z: 16 16.269 1.644 0.826 0.665 0.933 0.400 CA 1.286 Z: 13 17.458 2.044 1.068 0.869 0.917 0.833 CB 0.950 13 residues pruned to eliminate duplicates Z: 13 19.344 1.800 0.679 0.847 1.000 0.417 CA 1.371 13 residues pruned to eliminate duplicates Z: 9 6.378 1.655 0.672 0.446 0.750 0.500 CB 1.149 Z: 10 12.961 1.728 1.015 0.909 0.889 0.222 CB 0.991 10 residues pruned to eliminate duplicates Z: 11 10.902 1.957 0.297 0.885 1.000 0.800 CB 0.980 11 residues pruned to eliminate duplicates Z: 14 18.015 1.918 0.728 0.880 1.000 0.538 CB 1.093 14 residues pruned to eliminate duplicates Z: 10 12.387 1.924 0.647 0.843 0.889 0.556 CB 1.091 10 residues pruned to eliminate duplicates Z: 15 18.014 2.061 0.965 0.819 0.857 0.714 CB 1.051 15 residues pruned to eliminate duplicates Z: 10 18.327 1.976 0.585 0.894 0.889 0.667 CA 1.574 10 residues pruned to eliminate duplicates Z: 9 12.234 1.787 0.721 0.876 1.000 0.625 CB 1.022 9 residues pruned to eliminate duplicates Z: 9 8.940 1.751 0.990 0.899 0.750 0.375 CB 0.864 9 residues pruned to eliminate duplicates Z: 24 11.607 1.827 0.557 0.366 0.913 0.565 CB 1.077 21 residues pruned to eliminate duplicates Z: 23 17.454 1.994 0.984 0.497 0.818 0.636 CB 1.153 23 residues pruned to eliminate duplicates Z: 71 44.345 2.009 0.975 0.695 0.886 0.557 CB 1.262 71 residues pruned to eliminate duplicates Z: 12 11.375 1.871 0.280 0.821 0.818 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 42 23.070 2.026 0.748 0.401 0.854 0.488 CB 1.322 42 residues pruned to eliminate duplicates Z: 12 16.633 1.726 0.555 0.911 1.000 0.818 CB 1.324 12 residues pruned to eliminate duplicates Z: 6 3.483 1.516 0.337 0.761 1.000 0.800 N 0.609 6 residues pruned to eliminate duplicates Z: 28 20.209 1.951 0.683 0.440 0.926 0.481 CB 1.361 28 residues pruned to eliminate duplicates Z: 8 4.095 1.516 0.343 0.580 0.857 0.429 CB 0.822 Z: 25 22.699 1.785 0.870 0.630 0.958 0.625 CB 1.282 25 residues pruned to eliminate duplicates Z: 45 23.700 1.970 0.840 0.395 0.841 0.432 CB 1.310 45 residues pruned to eliminate duplicates Z: 11 10.547 1.867 0.484 0.730 0.800 0.500 CA 1.224 11 residues pruned to eliminate duplicates Z: 8 8.662 1.827 0.220 0.648 1.000 0.857 CB 1.279 8 residues pruned to eliminate duplicates Z: 6 3.531 1.748 0.304 0.687 0.800 0.800 CB 0.730 Z: 15 15.498 1.604 0.479 0.801 1.000 0.714 CB 1.341 15 residues pruned to eliminate duplicates Z: 11 16.637 2.064 0.356 0.845 1.000 0.700 CA 1.397 11 residues pruned to eliminate duplicates Z: 13 13.813 1.699 0.755 0.689 0.917 0.500 CB 1.226 13 residues pruned to eliminate duplicates Z: 22 23.437 1.941 1.085 0.716 0.810 0.381 CB 1.283 22 residues pruned to eliminate duplicates Z: 11 12.281 1.941 0.710 0.381 0.900 0.400 CA 1.475 11 residues pruned to eliminate duplicates Z: 20 20.547 2.020 0.956 0.507 0.789 0.579 CB 1.501 26 residues pruned to eliminate duplicates Z: 7 2.915 1.443 0.153 0.420 0.833 0.500 CB 0.933 Z: 29 19.107 1.866 0.827 0.424 0.857 0.429 CA 1.337 27 residues pruned to eliminate duplicates Z: 14 10.089 1.766 0.505 0.560 0.692 0.462 N 1.434 14 residues pruned to eliminate duplicates Z: 12 24.186 2.097 0.690 0.907 1.000 0.545 CB 1.462 12 residues pruned to eliminate duplicates Z: 10 15.670 1.740 0.845 0.857 1.000 0.778 CA 1.199 10 residues pruned to eliminate duplicates Z: 9 7.838 1.654 0.503 0.452 0.875 0.250 CB 1.338 9 residues pruned to eliminate duplicates Z: 7 2.803 1.322 0.295 0.298 1.000 0.500 CB 0.838 Z: 12 13.762 1.725 0.748 0.808 0.909 0.636 CA 1.158 11 residues pruned to eliminate duplicates Z: 26 18.568 1.879 0.679 0.480 0.840 0.560 CB 1.429 25 residues pruned to eliminate duplicates Z: 7 3.882 1.467 0.669 0.454 0.833 0.500 CB 0.815 Z: 7 2.924 1.514 -0.025 0.446 0.833 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 11 15.435 1.719 0.725 0.923 1.000 1.000 CB 1.157 11 residues pruned to eliminate duplicates Z: 27 19.897 1.874 0.675 0.590 0.923 0.500 CB 1.235 27 residues pruned to eliminate duplicates Z: 8 3.028 1.543 0.179 0.213 0.714 0.429 CB 1.236 8 residues pruned to eliminate duplicates Z: 26 16.184 1.871 0.754 0.332 0.840 0.520 CB 1.411 26 residues pruned to eliminate duplicates Z: 13 16.170 1.788 0.565 0.810 1.000 0.833 CA 1.273 13 residues pruned to eliminate duplicates Z: 7 7.149 1.738 0.490 0.740 0.833 0.667 CA 1.090 7 residues pruned to eliminate duplicates Z: 21 18.486 1.898 0.659 0.567 0.950 0.650 CB 1.295 25 residues pruned to eliminate duplicates Z: 11 17.563 1.951 0.464 0.898 1.000 0.800 CA 1.391 11 residues pruned to eliminate duplicates Z: 12 12.245 1.695 0.571 0.828 0.909 0.636 CB 1.149 12 residues pruned to eliminate duplicates Z: 19 18.712 2.028 0.544 0.595 0.889 0.611 CB 1.447 19 residues pruned to eliminate duplicates Z: 19 18.254 1.888 0.856 0.558 0.944 0.556 CB 1.228 15 residues pruned to eliminate duplicates Z: 20 22.646 2.049 0.806 0.516 0.947 0.737 CA 1.459 19 residues pruned to eliminate duplicates Z: 42 28.710 1.967 0.937 0.461 0.927 0.537 CB 1.321 42 residues pruned to eliminate duplicates Z: 6 5.605 1.390 0.950 0.584 1.000 0.400 CA 0.853 Z: 27 20.728 2.059 0.778 0.411 0.846 0.462 CB 1.440 27 residues pruned to eliminate duplicates Z: 16 19.657 1.857 0.650 0.902 1.000 0.733 CB 1.182 16 residues pruned to eliminate duplicates Z: 14 15.069 1.879 0.520 0.908 1.000 0.923 CB 1.039 14 residues pruned to eliminate duplicates Z: 17 21.172 1.806 0.750 0.796 1.000 0.375 CB 1.292 17 residues pruned to eliminate duplicates Z: 21 11.880 1.683 0.593 0.444 0.900 0.450 CB 1.166 21 residues pruned to eliminate duplicates Z: 12 12.750 1.879 0.516 0.828 0.818 0.727 CA 1.242 12 residues pruned to eliminate duplicates Z: 12 9.611 1.804 0.251 0.822 0.818 0.455 CA 1.187 12 residues pruned to eliminate duplicates Z: 11 12.517 1.837 0.439 0.874 0.900 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 15 14.805 1.798 1.079 0.872 0.857 0.714 CB 0.901 15 residues pruned to eliminate duplicates Z: 11 15.879 1.842 0.854 0.715 0.900 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 43 32.255 2.010 1.035 0.434 0.929 0.548 CB 1.403 43 residues pruned to eliminate duplicates Z: 11 17.699 1.922 0.740 0.846 1.000 0.800 CA 1.243 11 residues pruned to eliminate duplicates Z: 9 7.082 1.792 0.506 0.526 0.750 0.250 CA 1.206 9 residues pruned to eliminate duplicates Z: 44 25.464 1.994 0.958 0.380 0.884 0.488 CB 1.280 61 residues pruned to eliminate duplicates Z: 7 8.621 1.554 0.852 0.421 1.000 0.667 CA 1.328 Z: 9 8.015 1.735 0.379 0.791 0.750 0.500 CB 1.223 9 residues pruned to eliminate duplicates Z: 59 37.921 1.956 1.013 0.504 0.914 0.448 CB 1.379 59 residues pruned to eliminate duplicates Z: 14 10.521 1.801 0.548 0.372 0.846 0.385 CB 1.418 14 residues pruned to eliminate duplicates Z: 9 12.115 1.761 0.886 0.885 0.875 0.625 CA 1.064 9 residues pruned to eliminate duplicates Z: 9 12.596 1.867 0.831 0.507 1.000 0.750 CA 1.293 9 residues pruned to eliminate duplicates Z: 12 15.405 1.609 0.902 0.888 0.909 0.818 CB 1.203 12 residues pruned to eliminate duplicates Z: 13 10.786 1.777 0.403 0.556 0.917 0.667 CB 1.290 13 residues pruned to eliminate duplicates Z: 11 15.453 1.722 0.714 0.932 1.000 0.900 CB 1.156 11 residues pruned to eliminate duplicates Z: 16 7.625 1.562 0.328 0.535 0.800 0.600 CA 1.146 16 residues pruned to eliminate duplicates Z: 7 7.915 1.834 1.471 0.528 0.667 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 12 4.040 1.663 0.191 0.198 0.727 0.545 CB 1.212 4 residues pruned to eliminate duplicates Z: 32 24.156 2.008 0.952 0.446 0.871 0.516 CB 1.343 32 residues pruned to eliminate duplicates Z: 9 7.549 1.651 0.265 0.870 1.000 0.750 CA 0.933 9 residues pruned to eliminate duplicates Z: 16 17.219 1.841 0.788 0.647 1.000 0.733 CB 1.178 16 residues pruned to eliminate duplicates Z: 8 13.778 1.972 1.098 0.554 0.857 0.571 CA 1.394 8 residues pruned to eliminate duplicates Z: 8 6.093 1.759 0.736 0.505 0.857 0.714 CB 0.876 Z: 13 14.797 1.676 0.812 0.870 1.000 0.667 CB 1.027 13 residues pruned to eliminate duplicates Z: 6 4.425 1.196 0.271 0.812 1.000 1.000 CA 0.993 Z: 13 14.229 1.739 0.794 0.771 0.833 0.500 CA 1.243 13 residues pruned to eliminate duplicates Z: 6 7.344 1.646 0.697 0.603 1.000 0.600 O 1.066 6 residues pruned to eliminate duplicates Z: 15 8.503 1.815 0.349 0.650 0.857 0.786 CB 0.941 15 residues pruned to eliminate duplicates Z: 9 9.758 1.931 0.610 0.742 0.750 0.750 CB 1.192 9 residues pruned to eliminate duplicates Z: 60 36.147 1.948 0.877 0.511 0.915 0.525 CB 1.391 60 residues pruned to eliminate duplicates Z: 11 19.039 1.932 0.763 0.854 0.900 0.700 CB 1.451 11 residues pruned to eliminate duplicates Z: 8 5.764 1.852 0.249 0.635 0.857 0.429 CB 0.968 8 residues pruned to eliminate duplicates Z: 12 14.919 1.776 0.751 0.840 0.909 0.818 CB 1.187 12 residues pruned to eliminate duplicates Z: 35 26.955 1.879 0.881 0.594 0.912 0.529 CB 1.312 35 residues pruned to eliminate duplicates Z: 38 32.240 1.943 0.917 0.642 0.919 0.568 CB 1.356 40 residues pruned to eliminate duplicates Z: 12 18.170 1.665 1.039 0.861 1.000 0.727 CB 1.185 12 residues pruned to eliminate duplicates Z: 11 12.826 1.685 0.465 0.903 1.000 0.900 CB 1.171 11 residues pruned to eliminate duplicates Z: 22 20.525 1.813 0.762 0.718 1.000 0.381 CB 1.151 22 residues pruned to eliminate duplicates Z: 9 9.414 1.752 0.437 0.894 1.000 0.875 CB 0.948 9 residues pruned to eliminate duplicates Z: 6 5.455 1.550 0.651 0.640 0.800 0.600 CA 1.046 6 residues pruned to eliminate duplicates Z: 33 28.381 1.951 0.899 0.473 0.969 0.406 CB 1.437 33 residues pruned to eliminate duplicates Z: 12 22.066 1.919 0.782 0.829 1.000 0.455 CA 1.464 12 residues pruned to eliminate duplicates Z: 11 7.570 1.784 0.530 0.274 0.800 0.400 N 1.417 18 residues pruned to eliminate duplicates 6 1.739 1.729 0.339 0.296 0.600 0.400 CA 0.704 ? Z: 38 12.106 1.707 0.653 0.291 0.784 0.378 CB 1.138 38 residues pruned to eliminate duplicates Z: 6 4.878 1.392 0.640 0.442 1.000 0.400 CA 1.014 6 residues pruned to eliminate duplicates Z: 11 13.527 1.846 0.657 0.821 0.800 0.500 CB 1.324 11 residues pruned to eliminate duplicates Z: 13 17.267 1.763 0.850 0.873 1.000 0.750 CB 1.113 13 residues pruned to eliminate duplicates Z: 9 5.732 1.808 0.867 0.369 0.875 0.375 CB 0.790 Z: 24 10.836 1.660 0.383 0.422 0.826 0.391 CB 1.292 24 residues pruned to eliminate duplicates Z: 14 4.672 1.461 0.677 0.318 0.846 0.462 CB 0.764 14 residues pruned to eliminate duplicates Z: 11 7.401 1.726 0.655 0.905 1.000 0.500 CB 0.583 11 residues pruned to eliminate duplicates Z: 17 14.088 1.912 0.407 0.538 0.875 0.625 CB 1.442 17 residues pruned to eliminate duplicates Z: 11 16.162 1.856 0.939 0.709 1.000 0.700 CB 1.174 11 residues pruned to eliminate duplicates Z: 27 19.771 1.928 0.731 0.357 0.885 0.577 CA 1.532 27 residues pruned to eliminate duplicates Z: 6 2.030 1.416 0.294 0.384 0.600 0.400 CA 0.934 Z: 50 29.324 1.854 0.912 0.493 0.878 0.490 CB 1.355 50 residues pruned to eliminate duplicates Z: 18 15.068 1.960 0.801 0.445 0.882 0.529 CA 1.242 18 residues pruned to eliminate duplicates Z: 6 2.351 1.464 0.483 0.433 0.600 0.400 CB 0.866 Z: 10 16.050 1.710 1.186 0.873 1.000 0.778 CB 1.042 10 residues pruned to eliminate duplicates Z: 14 9.284 1.749 0.465 0.503 0.769 0.385 CB 1.303 14 residues pruned to eliminate duplicates Z: 26 16.123 1.888 0.900 0.405 0.800 0.480 CB 1.242 26 residues pruned to eliminate duplicates Z: 6 3.418 1.536 0.428 0.291 0.800 0.400 CB 1.101 Z: 7 6.288 1.634 0.197 0.664 0.833 0.833 CB 1.352 7 residues pruned to eliminate duplicates Z: 12 10.813 1.607 0.798 0.585 0.909 0.455 CB 1.144 12 residues pruned to eliminate duplicates Z: 47 22.941 1.925 0.892 0.475 0.783 0.522 CB 1.217 53 residues pruned to eliminate duplicates Z: 16 11.607 1.633 1.116 0.653 0.800 0.467 CB 0.940 28 residues pruned to eliminate duplicates Z: 9 13.185 1.832 0.690 0.790 0.875 0.625 CA 1.335 9 residues pruned to eliminate duplicates Z: 6 2.959 1.373 0.456 0.462 0.800 0.800 C 0.860 Z: 44 23.836 1.996 0.857 0.388 0.860 0.465 CB 1.282 44 residues pruned to eliminate duplicates Z: 12 17.992 1.785 1.034 0.769 1.000 0.636 CB 1.178 12 residues pruned to eliminate duplicates 7 1.871 1.230 0.118 0.249 0.833 0.500 CB 0.889 ? Z: 14 10.803 1.837 0.612 0.624 0.923 0.615 CB 0.975 2 residues pruned to eliminate duplicates Z: 24 7.350 1.482 0.410 0.287 0.870 0.391 CA 1.071 24 residues pruned to eliminate duplicates Z: 11 9.122 1.668 0.435 0.761 0.900 0.600 CB 1.062 11 residues pruned to eliminate duplicates Z: 10 11.511 1.805 0.691 0.580 0.889 0.556 CB 1.309 10 residues pruned to eliminate duplicates 6 1.724 1.540 0.038 0.476 0.800 0.800 CB 0.618 ? Z: 28 27.283 1.868 0.968 0.610 0.963 0.444 CB 1.335 28 residues pruned to eliminate duplicates Z: 21 16.366 1.970 0.446 0.463 0.900 0.500 CA 1.483 21 residues pruned to eliminate duplicates Z: 14 15.846 1.752 0.548 0.773 0.923 0.769 CA 1.379 14 residues pruned to eliminate duplicates Z: 21 15.183 1.900 0.609 0.488 0.850 0.550 CB 1.322 21 residues pruned to eliminate duplicates Z: 10 10.575 1.679 0.522 0.836 0.889 0.667 CA 1.161 10 residues pruned to eliminate duplicates Z: 6 2.537 1.564 0.244 0.317 0.600 0.400 CB 1.189 Z: 14 16.800 2.038 0.707 0.815 0.923 0.615 CB 1.104 14 residues pruned to eliminate duplicates Z: 42 26.167 1.889 0.975 0.460 0.854 0.488 CB 1.336 42 residues pruned to eliminate duplicates Z: 29 20.685 1.829 0.686 0.516 0.964 0.500 CB 1.294 29 residues pruned to eliminate duplicates Z: 9 11.094 1.700 0.523 0.876 1.000 0.875 CB 1.101 9 residues pruned to eliminate duplicates Z: 10 7.417 1.346 0.597 0.794 1.000 0.778 N 0.889 10 residues pruned to eliminate duplicates Z: 6 4.989 1.250 0.728 0.716 0.800 0.600 CA 1.062 Z: 48 38.936 2.003 0.962 0.661 0.957 0.596 CB 1.300 48 residues pruned to eliminate duplicates 391 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 35 D: 38 E: 21 F: 124 G: 126 H: 30 CC for partial structure against native data = 39.75 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.451, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.524, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.632, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.642, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.647, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.651, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.657, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2381 peaks > 0.5 sigma used to seed fragment search Space for about 606 unique residues taking solvent into account 534 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 26.941 2.185 0.544 0.846 0.923 0.538 CB 1.783 B: 13 26.773 2.236 0.427 0.898 0.917 0.750 CB 1.889 13 residues pruned to eliminate duplicates C: 12 17.753 2.131 0.615 0.858 0.909 0.545 CA 1.260 D: 16 22.222 2.000 0.858 0.809 0.800 0.667 CB 1.474 E: 17 26.151 2.084 0.956 0.812 0.812 0.562 CA 1.504 F: 14 21.265 2.164 1.025 0.906 1.000 0.615 CB 0.957 G: 13 24.561 2.085 1.188 0.844 0.917 0.667 CA 1.261 H: 14 25.214 2.175 0.630 0.824 0.923 0.769 CA 1.614 15 residues pruned to eliminate duplicates I: 15 23.750 2.104 0.506 0.865 0.929 0.714 CA 1.581 15 residues pruned to eliminate duplicates J: 14 14.895 2.132 0.886 0.906 0.846 0.692 CB 0.864 14 residues pruned to eliminate duplicates K: 13 24.895 2.222 0.953 0.897 0.917 0.917 CB 1.293 L: 8 13.052 2.024 0.996 0.619 0.857 0.571 CB 1.274 M: 68 39.605 2.120 0.825 0.449 0.925 0.552 CB 1.425 N: 14 12.760 1.620 0.421 0.854 0.923 0.923 CB 1.230 O: 10 24.691 2.279 0.695 0.872 1.000 0.444 CB 1.553 12 residues pruned to eliminate duplicates P: 80 44.233 2.053 0.860 0.605 0.873 0.481 CB 1.350 40 residues pruned to eliminate duplicates Q: 14 34.066 2.246 0.713 0.900 1.000 0.846 CA 1.754 13 residues pruned to eliminate duplicates R: 45 38.787 2.162 0.894 0.446 0.955 0.568 CB 1.581 45 residues pruned to eliminate duplicates S: 12 16.483 1.761 0.498 0.883 1.000 0.909 CB 1.362 14 residues pruned to eliminate duplicates T: 25 20.494 1.971 0.882 0.488 0.875 0.583 CB 1.304 U: 13 22.113 2.078 0.996 0.827 0.917 0.833 CA 1.265 13 residues pruned to eliminate duplicates V: 18 31.539 2.041 1.043 0.827 0.941 0.765 CA 1.469 18 residues pruned to eliminate duplicates W: 13 23.834 2.077 0.732 0.859 1.000 0.750 CA 1.407 13 residues pruned to eliminate duplicates X: 11 29.116 2.104 1.088 0.883 1.000 0.800 CB 1.515 Y: 43 40.160 2.181 0.909 0.443 0.976 0.595 CB 1.616 43 residues pruned to eliminate duplicates Z: 14 19.431 1.939 1.060 0.829 1.000 0.692 CA 1.015 14 residues pruned to eliminate duplicates Z: 13 22.422 1.997 0.693 0.860 0.917 0.750 CA 1.535 13 residues pruned to eliminate duplicates Z: 17 29.110 2.064 0.892 0.854 1.000 0.750 CA 1.377 17 residues pruned to eliminate duplicates Z: 68 52.239 2.173 0.883 0.660 0.910 0.627 CB 1.476 68 residues pruned to eliminate duplicates Z: 12 9.980 1.914 0.910 0.341 0.818 0.364 CB 1.196 Z: 12 17.728 2.090 0.715 0.828 0.818 0.545 CA 1.372 Z: 19 19.331 1.929 0.840 0.773 0.833 0.667 CB 1.210 19 residues pruned to eliminate duplicates Z: 14 16.812 1.917 0.712 0.910 0.923 0.846 CB 1.092 14 residues pruned to eliminate duplicates Z: 10 29.469 2.233 1.092 0.921 1.000 1.000 CA 1.480 10 residues pruned to eliminate duplicates Z: 12 23.554 2.288 0.371 0.900 0.909 0.727 CA 1.780 12 residues pruned to eliminate duplicates Z: 13 21.283 1.900 0.869 0.773 0.917 0.583 CA 1.483 13 residues pruned to eliminate duplicates Z: 15 16.856 2.016 0.603 0.843 1.000 0.857 CB 1.038 15 residues pruned to eliminate duplicates Z: 12 15.417 2.088 0.318 0.782 0.909 0.727 CA 1.448 Z: 16 29.704 2.118 1.031 0.832 0.867 0.667 CA 1.545 16 residues pruned to eliminate duplicates Z: 39 28.693 1.991 0.678 0.550 0.895 0.421 CB 1.482 12 residues pruned to eliminate duplicates Z: 52 39.472 2.172 0.876 0.418 0.922 0.588 CB 1.604 53 residues pruned to eliminate duplicates Z: 13 28.593 2.269 0.367 0.926 1.000 0.833 CB 1.867 13 residues pruned to eliminate duplicates Z: 10 17.034 2.209 0.627 0.846 0.889 0.667 CA 1.321 10 residues pruned to eliminate duplicates Z: 11 17.241 2.140 0.384 0.794 1.000 0.700 CA 1.422 12 residues pruned to eliminate duplicates Z: 113 63.606 2.115 0.875 0.606 0.938 0.652 CB 1.462 92 residues pruned to eliminate duplicates Z: 11 17.262 2.112 0.635 0.871 0.900 0.500 CA 1.281 11 residues pruned to eliminate duplicates Z: 10 16.359 2.167 0.311 0.778 1.000 0.667 CA 1.503 10 residues pruned to eliminate duplicates Z: 13 19.247 1.924 0.797 0.944 0.917 0.917 CB 1.214 13 residues pruned to eliminate duplicates Z: 34 26.496 1.961 0.698 0.650 0.879 0.424 CB 1.370 34 residues pruned to eliminate duplicates Z: 14 27.984 2.200 0.470 0.866 1.000 0.923 CA 1.756 14 residues pruned to eliminate duplicates Z: 19 11.926 1.834 0.611 0.433 0.889 0.444 CB 1.148 12 residues pruned to eliminate duplicates Z: 10 25.379 2.099 1.176 0.844 0.889 0.889 CB 1.551 10 residues pruned to eliminate duplicates Z: 11 28.526 2.080 1.313 0.892 1.000 0.600 CA 1.346 11 residues pruned to eliminate duplicates Z: 8 7.409 1.732 0.763 0.561 0.714 0.286 CB 1.211 8 residues pruned to eliminate duplicates Z: 63 43.501 2.166 0.801 0.678 0.855 0.629 CB 1.407 63 residues pruned to eliminate duplicates Z: 15 12.299 1.960 0.571 0.877 0.929 0.643 CB 0.835 15 residues pruned to eliminate duplicates Z: 11 12.456 2.031 0.257 0.820 0.900 0.500 CB 1.298 Z: 7 13.956 1.809 0.931 0.808 1.000 0.667 CA 1.247 7 residues pruned to eliminate duplicates Z: 12 20.944 2.108 0.608 0.853 1.000 0.727 CA 1.378 11 residues pruned to eliminate duplicates Z: 97 49.847 2.146 0.795 0.538 0.917 0.625 CB 1.388 97 residues pruned to eliminate duplicates Z: 12 16.094 1.787 0.491 0.904 1.000 0.818 CB 1.296 13 residues pruned to eliminate duplicates Z: 7 4.494 1.702 0.919 0.685 0.667 0.500 CA 0.711 7 residues pruned to eliminate duplicates Z: 13 13.060 1.917 0.415 0.670 0.833 0.500 CA 1.426 13 residues pruned to eliminate duplicates Z: 11 15.483 1.884 0.729 0.711 0.900 0.500 CA 1.379 11 residues pruned to eliminate duplicates Z: 51 38.464 2.090 0.935 0.467 0.900 0.520 CB 1.545 51 residues pruned to eliminate duplicates Z: 17 23.680 2.049 0.697 0.853 0.938 0.812 CA 1.342 17 residues pruned to eliminate duplicates Z: 11 6.473 1.701 -0.157 0.826 1.000 0.900 CB 1.077 Z: 13 34.286 2.334 0.753 0.928 0.917 0.750 CB 1.848 13 residues pruned to eliminate duplicates Z: 8 3.998 1.851 -0.327 0.608 0.857 0.714 CB 1.276 8 residues pruned to eliminate duplicates Z: 12 24.390 2.092 0.709 0.827 1.000 0.727 CA 1.550 12 residues pruned to eliminate duplicates Z: 12 16.587 1.938 0.688 0.722 0.909 0.545 CB 1.377 12 residues pruned to eliminate duplicates Z: 14 16.615 2.069 0.794 0.876 1.000 0.769 CB 0.902 14 residues pruned to eliminate duplicates Z: 61 42.486 2.087 0.974 0.514 0.883 0.483 CB 1.487 61 residues pruned to eliminate duplicates Z: 62 43.753 2.091 0.924 0.548 0.902 0.459 CB 1.473 62 residues pruned to eliminate duplicates Z: 9 34.092 2.393 1.434 0.913 0.875 0.750 CA 1.674 9 residues pruned to eliminate duplicates Z: 11 12.196 1.827 0.318 0.782 1.000 0.800 CB 1.249 11 residues pruned to eliminate duplicates Z: 11 26.592 2.335 1.132 0.822 0.900 0.600 CA 1.420 11 residues pruned to eliminate duplicates Z: 9 8.823 1.724 0.463 0.786 0.750 0.500 CA 1.283 9 residues pruned to eliminate duplicates Z: 14 21.844 2.073 1.186 0.898 1.000 0.769 CB 0.956 14 residues pruned to eliminate duplicates Z: 12 16.650 1.930 0.582 0.691 1.000 0.545 CB 1.380 12 residues pruned to eliminate duplicates Z: 15 9.592 1.904 0.420 0.298 0.786 0.500 CB 1.511 15 residues pruned to eliminate duplicates Z: 13 27.762 2.001 0.980 0.893 1.000 0.833 CA 1.452 13 residues pruned to eliminate duplicates Z: 13 15.898 1.707 0.524 0.871 1.000 0.833 CB 1.286 12 residues pruned to eliminate duplicates Z: 10 15.475 1.957 0.296 0.874 1.000 0.889 CA 1.481 10 residues pruned to eliminate duplicates Z: 16 19.903 1.938 0.625 0.758 0.933 0.533 CB 1.390 16 residues pruned to eliminate duplicates Z: 19 27.296 2.199 1.090 0.690 0.944 0.889 CB 1.246 19 residues pruned to eliminate duplicates Z: 12 18.621 1.989 0.677 0.866 1.000 0.636 CB 1.232 Z: 24 20.325 1.957 0.720 0.516 0.870 0.652 CA 1.426 24 residues pruned to eliminate duplicates Z: 11 16.563 2.067 0.624 0.823 0.900 0.700 CB 1.311 10 residues pruned to eliminate duplicates Z: 44 37.803 2.156 0.890 0.442 0.953 0.535 CB 1.575 44 residues pruned to eliminate duplicates Z: 14 25.719 1.930 1.007 0.878 0.923 0.692 CA 1.448 14 residues pruned to eliminate duplicates Z: 93 51.012 2.106 0.692 0.632 0.935 0.598 CB 1.410 93 residues pruned to eliminate duplicates Z: 14 11.151 1.842 0.744 0.462 0.769 0.462 CB 1.300 Z: 14 31.440 2.192 0.730 0.878 0.923 0.385 CB 1.808 14 residues pruned to eliminate duplicates Z: 14 8.736 1.793 0.104 0.479 0.846 0.615 CB 1.478 20 residues pruned to eliminate duplicates Z: 13 23.261 2.254 0.941 0.855 0.917 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 11 15.013 1.845 0.534 0.894 1.000 0.700 CB 1.203 11 residues pruned to eliminate duplicates Z: 12 26.851 1.959 1.293 0.861 1.000 0.818 CA 1.325 12 residues pruned to eliminate duplicates Z: 13 21.741 1.963 0.933 0.827 0.917 0.667 CA 1.360 13 residues pruned to eliminate duplicates Z: 18 22.373 1.958 0.747 0.815 0.941 0.765 CB 1.282 18 residues pruned to eliminate duplicates Z: 9 10.756 1.957 -0.083 0.897 1.000 0.750 CA 1.517 9 residues pruned to eliminate duplicates Z: 10 12.741 1.915 0.196 0.885 1.000 0.889 CA 1.339 10 residues pruned to eliminate duplicates Z: 12 14.763 1.853 0.753 0.782 0.818 0.455 CA 1.308 12 residues pruned to eliminate duplicates Z: 15 28.114 2.125 0.852 0.879 0.929 0.571 CB 1.491 15 residues pruned to eliminate duplicates Z: 12 16.987 1.906 0.747 0.734 0.909 0.636 CB 1.371 12 residues pruned to eliminate duplicates Z: 13 18.127 2.026 0.569 0.863 0.917 0.667 CB 1.317 13 residues pruned to eliminate duplicates Z: 12 26.240 1.983 1.211 0.841 0.909 0.727 CA 1.481 12 residues pruned to eliminate duplicates Z: 12 16.154 1.997 0.471 0.839 0.909 0.455 CA 1.362 12 residues pruned to eliminate duplicates Z: 12 19.554 2.149 0.486 0.840 0.909 0.727 CB 1.515 13 residues pruned to eliminate duplicates Z: 12 18.835 2.084 0.477 0.822 1.000 0.818 CA 1.396 11 residues pruned to eliminate duplicates Z: 36 27.114 2.038 0.758 0.429 0.914 0.457 CB 1.505 36 residues pruned to eliminate duplicates Z: 15 28.931 2.161 0.699 0.858 0.929 0.571 CA 1.670 15 residues pruned to eliminate duplicates Z: 83 54.744 2.157 0.737 0.697 0.939 0.622 CB 1.435 86 residues pruned to eliminate duplicates Z: 39 39.101 2.097 1.048 0.626 0.947 0.579 CB 1.385 39 residues pruned to eliminate duplicates Z: 11 17.680 2.086 0.608 0.909 0.900 0.800 CA 1.314 11 residues pruned to eliminate duplicates Z: 13 23.667 1.889 1.036 0.839 0.917 0.583 CA 1.447 13 residues pruned to eliminate duplicates Z: 21 23.832 2.108 0.827 0.538 0.950 0.600 CB 1.403 21 residues pruned to eliminate duplicates Z: 52 38.092 2.158 0.868 0.446 0.922 0.588 CB 1.518 52 residues pruned to eliminate duplicates Z: 11 14.345 2.109 0.308 0.900 0.900 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 11 14.359 1.811 0.554 0.841 1.000 0.600 CA 1.203 10 residues pruned to eliminate duplicates Z: 11 14.559 2.100 0.222 0.798 1.000 0.700 CA 1.383 11 residues pruned to eliminate duplicates Z: 7 9.927 2.130 0.499 0.857 0.833 0.833 CB 1.122 7 residues pruned to eliminate duplicates Z: 23 24.235 2.167 0.869 0.347 0.955 0.500 CA 1.578 23 residues pruned to eliminate duplicates Z: 8 8.174 1.740 0.975 0.675 1.000 0.857 CA 0.765 8 residues pruned to eliminate duplicates Z: 58 33.920 2.010 0.887 0.411 0.860 0.491 CB 1.513 58 residues pruned to eliminate duplicates Z: 16 31.524 2.057 0.835 0.881 1.000 0.600 CB 1.562 16 residues pruned to eliminate duplicates Z: 14 22.547 1.938 0.757 0.872 1.000 0.692 CB 1.338 14 residues pruned to eliminate duplicates Z: 14 32.896 2.221 0.776 0.896 0.923 0.615 CA 1.795 14 residues pruned to eliminate duplicates Z: 18 17.238 2.196 0.575 0.520 0.882 0.529 CA 1.343 18 residues pruned to eliminate duplicates Z: 9 15.127 2.198 0.393 0.890 0.875 0.625 CB 1.436 9 residues pruned to eliminate duplicates Z: 14 24.637 1.959 0.837 0.829 0.923 0.615 CA 1.548 14 residues pruned to eliminate duplicates Z: 7 8.388 1.535 0.463 0.722 1.000 0.833 CA 1.248 7 residues pruned to eliminate duplicates Z: 11 23.975 2.166 0.986 0.917 0.900 0.700 CA 1.381 13 residues pruned to eliminate duplicates Z: 8 8.113 1.943 0.660 0.351 0.714 0.571 CB 1.564 8 residues pruned to eliminate duplicates Z: 13 16.930 1.865 0.487 0.887 1.000 0.833 CB 1.271 13 residues pruned to eliminate duplicates Z: 10 20.588 2.151 0.822 0.898 1.000 0.667 CA 1.253 10 residues pruned to eliminate duplicates Z: 10 20.728 2.193 0.738 0.886 0.889 0.667 CA 1.472 11 residues pruned to eliminate duplicates Z: 11 18.902 1.989 0.711 0.760 1.000 0.500 CA 1.393 11 residues pruned to eliminate duplicates Z: 17 24.055 1.996 0.743 0.804 0.938 0.500 CB 1.413 17 residues pruned to eliminate duplicates Z: 55 40.212 2.096 0.853 0.649 0.870 0.685 CB 1.409 55 residues pruned to eliminate duplicates Z: 13 13.383 1.598 0.972 0.835 0.833 0.750 CB 1.102 12 residues pruned to eliminate duplicates Z: 45 30.728 2.033 0.958 0.590 0.841 0.591 CB 1.269 45 residues pruned to eliminate duplicates Z: 16 26.520 2.066 0.829 0.867 0.933 0.667 CA 1.421 16 residues pruned to eliminate duplicates Z: 11 27.878 2.135 1.006 0.915 1.000 0.800 CA 1.455 11 residues pruned to eliminate duplicates Z: 11 18.453 2.151 0.329 0.814 1.000 0.500 CA 1.553 11 residues pruned to eliminate duplicates Z: 15 20.720 1.896 0.659 0.856 1.000 0.857 CB 1.299 15 residues pruned to eliminate duplicates Z: 8 8.985 1.920 0.904 0.382 0.714 0.429 CA 1.475 8 residues pruned to eliminate duplicates Z: 13 14.441 1.681 0.901 0.662 0.833 0.250 CB 1.347 13 residues pruned to eliminate duplicates Z: 19 23.379 2.274 0.764 0.492 0.833 0.556 CA 1.662 17 residues pruned to eliminate duplicates Z: 21 21.322 2.012 0.736 0.524 0.950 0.400 CB 1.403 21 residues pruned to eliminate duplicates Z: 31 23.244 2.059 0.748 0.389 0.867 0.500 CB 1.531 31 residues pruned to eliminate duplicates Z: 70 41.691 2.146 0.750 0.650 0.870 0.507 CB 1.337 70 residues pruned to eliminate duplicates Z: 23 20.572 2.129 0.734 0.369 0.864 0.545 CB 1.583 23 residues pruned to eliminate duplicates Z: 62 41.096 2.157 0.781 0.450 0.934 0.574 CB 1.542 62 residues pruned to eliminate duplicates Z: 14 17.129 1.882 0.582 0.936 1.000 0.923 CB 1.111 14 residues pruned to eliminate duplicates Z: 18 16.712 1.584 0.667 0.806 1.000 0.529 CB 1.175 18 residues pruned to eliminate duplicates Z: 12 22.271 2.103 0.702 0.837 1.000 0.727 CB 1.403 10 residues pruned to eliminate duplicates Z: 7 3.749 1.598 -0.133 0.747 1.000 0.667 CB 0.886 Z: 9 30.000 2.311 1.064 0.919 1.000 0.875 CA 1.567 9 residues pruned to eliminate duplicates Z: 11 27.688 2.071 1.214 0.809 1.000 0.500 CB 1.459 11 residues pruned to eliminate duplicates Z: 69 43.405 2.045 0.855 0.525 0.912 0.544 CB 1.485 69 residues pruned to eliminate duplicates Z: 10 6.745 1.836 0.608 0.346 0.667 0.444 CB 1.351 10 residues pruned to eliminate duplicates Z: 18 14.670 1.871 0.497 0.794 0.882 0.529 CB 1.112 18 residues pruned to eliminate duplicates Z: 33 24.603 2.111 0.858 0.347 0.812 0.469 CB 1.611 33 residues pruned to eliminate duplicates Z: 114 60.010 2.102 0.879 0.593 0.929 0.619 CB 1.407 114 residues pruned to eliminate duplicates Z: 37 21.996 1.997 0.593 0.504 0.806 0.583 CB 1.425 37 residues pruned to eliminate duplicates Z: 17 27.832 2.080 1.034 0.862 0.875 0.750 CA 1.380 17 residues pruned to eliminate duplicates Z: 28 30.168 1.975 0.981 0.616 0.889 0.593 CB 1.495 28 residues pruned to eliminate duplicates Z: 15 19.132 1.849 0.727 0.907 1.000 0.714 CB 1.138 15 residues pruned to eliminate duplicates Z: 13 14.334 1.786 0.621 0.819 0.917 0.750 CA 1.182 13 residues pruned to eliminate duplicates Z: 13 17.543 1.814 0.701 0.853 1.000 0.667 CA 1.213 13 residues pruned to eliminate duplicates Z: 13 16.254 1.995 0.590 0.924 0.917 0.667 CB 1.133 13 residues pruned to eliminate duplicates Z: 16 26.831 2.084 0.925 0.855 1.000 0.667 CA 1.274 16 residues pruned to eliminate duplicates Z: 13 20.548 1.932 0.654 0.845 1.000 0.750 CA 1.380 12 residues pruned to eliminate duplicates Z: 60 40.347 2.145 0.853 0.454 0.898 0.542 CB 1.543 60 residues pruned to eliminate duplicates Z: 19 14.335 1.929 0.511 0.535 0.833 0.611 CB 1.344 11 residues pruned to eliminate duplicates Z: 13 28.499 2.102 1.204 0.847 1.000 0.833 CA 1.318 13 residues pruned to eliminate duplicates Z: 12 18.485 1.947 0.618 0.847 1.000 0.636 CA 1.313 12 residues pruned to eliminate duplicates Z: 11 26.208 2.062 1.156 0.898 0.900 0.800 CB 1.482 11 residues pruned to eliminate duplicates Z: 35 25.489 2.059 0.791 0.519 0.824 0.471 CB 1.412 35 residues pruned to eliminate duplicates Z: 19 25.816 1.971 0.898 0.805 0.889 0.667 CB 1.402 19 residues pruned to eliminate duplicates Z: 12 15.418 1.984 0.695 0.626 0.909 0.545 CB 1.350 12 residues pruned to eliminate duplicates Z: 10 13.129 1.758 0.309 0.894 1.000 1.000 CB 1.365 9 residues pruned to eliminate duplicates Z: 68 39.857 2.036 0.900 0.499 0.881 0.478 CB 1.431 69 residues pruned to eliminate duplicates Z: 84 49.111 2.063 0.844 0.586 0.940 0.578 CB 1.389 84 residues pruned to eliminate duplicates Z: 6 14.222 2.204 0.805 0.626 1.000 0.800 CB 1.419 6 residues pruned to eliminate duplicates Z: 12 15.333 1.844 0.527 0.878 0.818 0.636 CB 1.455 12 residues pruned to eliminate duplicates Z: 15 20.230 2.072 0.908 0.575 0.929 0.500 CB 1.370 15 residues pruned to eliminate duplicates Z: 14 14.939 2.034 0.411 0.648 1.000 0.538 CA 1.257 14 residues pruned to eliminate duplicates Z: 12 23.660 2.170 0.890 0.816 0.909 0.545 CB 1.454 12 residues pruned to eliminate duplicates Z: 25 21.469 2.141 0.793 0.443 0.833 0.458 CA 1.453 20 residues pruned to eliminate duplicates Z: 8 5.124 1.855 0.418 0.601 0.714 0.571 CB 0.936 8 residues pruned to eliminate duplicates Z: 13 25.042 1.991 0.993 0.851 1.000 0.583 CB 1.349 13 residues pruned to eliminate duplicates Z: 17 24.876 1.979 0.905 0.755 0.938 0.688 CB 1.402 17 residues pruned to eliminate duplicates Z: 13 22.598 1.863 0.911 0.880 0.917 0.583 CB 1.448 13 residues pruned to eliminate duplicates Z: 13 18.182 2.038 0.811 0.460 0.917 0.500 CA 1.615 12 residues pruned to eliminate duplicates Z: 21 16.230 1.916 0.588 0.608 0.800 0.700 CB 1.346 21 residues pruned to eliminate duplicates Z: 26 25.336 2.039 1.002 0.400 0.880 0.560 CA 1.566 26 residues pruned to eliminate duplicates Z: 33 23.467 2.094 0.727 0.346 0.844 0.562 CB 1.607 31 residues pruned to eliminate duplicates Z: 14 21.476 2.136 1.192 0.809 0.923 0.538 CB 1.053 14 residues pruned to eliminate duplicates Z: 14 14.272 1.730 0.384 0.799 1.000 0.846 CB 1.274 14 residues pruned to eliminate duplicates Z: 17 33.117 2.047 1.193 0.838 0.938 0.688 CA 1.471 17 residues pruned to eliminate duplicates Z: 6 4.492 1.452 0.908 0.359 0.800 0.600 O 1.055 Z: 12 15.838 1.951 0.454 0.848 1.000 0.636 CA 1.248 12 residues pruned to eliminate duplicates Z: 21 20.294 2.049 0.702 0.570 0.850 0.650 CB 1.431 22 residues pruned to eliminate duplicates Z: 20 20.890 2.000 0.656 0.580 0.947 0.526 CB 1.414 15 residues pruned to eliminate duplicates Z: 26 22.644 2.088 1.078 0.432 0.800 0.520 CB 1.401 26 residues pruned to eliminate duplicates Z: 12 16.374 2.081 0.510 0.843 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 10 15.113 2.153 0.514 0.900 0.889 0.778 CA 1.242 10 residues pruned to eliminate duplicates Z: 12 19.178 2.024 0.538 0.814 1.000 0.455 CA 1.414 12 residues pruned to eliminate duplicates Z: 7 4.169 1.503 0.470 0.341 0.833 0.500 CB 1.099 Z: 13 25.032 2.055 0.763 0.872 1.000 0.583 CA 1.454 13 residues pruned to eliminate duplicates Z: 10 16.258 1.982 0.549 0.897 0.889 0.889 CB 1.422 11 residues pruned to eliminate duplicates Z: 11 17.883 1.871 0.943 0.877 1.000 0.500 CB 1.130 12 residues pruned to eliminate duplicates Z: 12 10.097 1.834 0.392 0.703 0.818 0.545 CA 1.211 12 residues pruned to eliminate duplicates Z: 35 28.304 2.015 0.717 0.589 0.882 0.647 CB 1.459 40 residues pruned to eliminate duplicates Z: 45 33.519 2.105 0.676 0.719 0.909 0.750 CB 1.292 45 residues pruned to eliminate duplicates Z: 38 24.371 2.019 0.768 0.571 0.838 0.649 CB 1.251 38 residues pruned to eliminate duplicates Z: 14 7.016 1.831 0.289 0.458 0.615 0.462 CB 1.399 Z: 14 21.051 1.932 0.765 0.914 0.923 0.846 CB 1.312 14 residues pruned to eliminate duplicates Z: 10 15.623 2.137 0.544 0.801 0.889 0.778 CA 1.364 10 residues pruned to eliminate duplicates Z: 16 37.707 2.097 1.290 0.871 1.000 0.733 CA 1.478 16 residues pruned to eliminate duplicates Z: 12 15.903 2.083 0.471 0.865 0.909 0.818 CA 1.261 12 residues pruned to eliminate duplicates Z: 10 11.857 1.724 0.637 0.802 0.889 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 12 20.832 1.970 0.701 0.851 1.000 0.545 CA 1.388 12 residues pruned to eliminate duplicates Z: 15 20.948 2.013 0.650 0.839 1.000 0.786 CA 1.258 15 residues pruned to eliminate duplicates Z: 7 7.823 1.808 0.586 0.611 0.833 0.833 CA 1.203 7 residues pruned to eliminate duplicates Z: 14 20.826 1.968 0.949 0.932 0.923 0.846 CB 1.140 14 residues pruned to eliminate duplicates Z: 10 22.416 2.190 1.052 0.834 0.889 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 12 18.156 1.982 0.853 0.816 0.909 0.636 CA 1.246 12 residues pruned to eliminate duplicates Z: 8 5.455 1.494 0.674 0.392 0.857 0.714 CB 1.078 Z: 34 24.859 2.036 0.737 0.372 0.909 0.545 CB 1.542 34 residues pruned to eliminate duplicates Z: 10 10.977 1.771 0.128 0.897 1.000 0.889 CB 1.312 10 residues pruned to eliminate duplicates Z: 19 17.932 1.872 0.705 0.798 0.833 0.611 CB 1.224 19 residues pruned to eliminate duplicates Z: 16 21.645 2.088 1.029 0.818 0.867 0.667 CB 1.155 16 residues pruned to eliminate duplicates Z: 19 20.214 1.944 0.659 0.558 1.000 0.667 CA 1.396 19 residues pruned to eliminate duplicates Z: 16 23.875 1.942 1.099 0.817 0.933 0.533 CB 1.230 16 residues pruned to eliminate duplicates Z: 23 21.799 1.986 0.649 0.594 0.909 0.682 CB 1.426 24 residues pruned to eliminate duplicates Z: 7 2.099 1.668 -0.033 0.535 0.667 0.333 CB 0.770 7 residues pruned to eliminate duplicates Z: 10 26.252 2.202 1.067 0.899 1.000 0.444 CB 1.374 10 residues pruned to eliminate duplicates Z: 16 21.866 1.931 0.694 0.873 1.000 0.800 CB 1.257 16 residues pruned to eliminate duplicates Z: 14 13.732 1.759 0.727 0.726 0.846 0.385 CB 1.208 14 residues pruned to eliminate duplicates Z: 16 19.082 1.915 0.488 0.582 1.000 0.533 CB 1.598 16 residues pruned to eliminate duplicates Z: 39 22.039 1.864 0.403 0.606 0.947 0.711 CB 1.304 29 residues pruned to eliminate duplicates Z: 14 19.253 1.998 0.779 0.755 0.923 0.769 CB 1.297 14 residues pruned to eliminate duplicates Z: 13 18.032 1.860 0.990 0.846 0.917 0.417 CB 1.140 13 residues pruned to eliminate duplicates Z: 13 15.013 1.908 0.389 0.893 0.917 0.833 CA 1.280 13 residues pruned to eliminate duplicates Z: 50 32.767 2.052 0.856 0.404 0.918 0.469 CB 1.480 50 residues pruned to eliminate duplicates Z: 11 17.251 1.814 0.658 0.879 1.000 0.800 CB 1.315 11 residues pruned to eliminate duplicates Z: 8 8.236 1.796 0.655 0.569 0.857 0.571 CB 1.143 Z: 10 11.938 1.799 0.458 0.756 1.000 0.778 CB 1.207 10 residues pruned to eliminate duplicates Z: 22 20.154 1.931 0.779 0.627 0.905 0.571 CB 1.255 22 residues pruned to eliminate duplicates Z: 13 13.627 1.875 0.478 0.769 0.833 0.750 CA 1.342 13 residues pruned to eliminate duplicates Z: 10 10.083 1.933 0.430 0.731 0.778 0.556 CB 1.269 10 residues pruned to eliminate duplicates Z: 14 35.034 2.180 0.847 0.913 1.000 0.462 CB 1.708 14 residues pruned to eliminate duplicates Z: 25 25.378 2.078 0.703 0.506 0.917 0.458 CA 1.588 26 residues pruned to eliminate duplicates 6 1.740 1.525 -0.107 0.349 0.800 0.400 CB 0.841 ? Z: 6 8.605 1.850 0.624 0.741 1.000 0.400 CA 1.032 6 residues pruned to eliminate duplicates Z: 11 14.749 1.871 0.259 0.918 1.000 0.800 CA 1.396 11 residues pruned to eliminate duplicates Z: 12 17.364 2.213 0.822 0.922 0.909 0.818 CB 1.004 12 residues pruned to eliminate duplicates Z: 11 12.542 1.892 0.499 0.604 1.000 0.800 CB 1.267 11 residues pruned to eliminate duplicates Z: 11 14.978 2.075 0.640 0.862 0.900 0.700 CA 1.136 11 residues pruned to eliminate duplicates Z: 6 6.468 1.597 0.257 0.833 1.000 0.600 CB 1.081 6 residues pruned to eliminate duplicates Z: 15 16.870 1.769 0.467 0.850 1.000 0.714 CA 1.287 15 residues pruned to eliminate duplicates Z: 10 17.626 2.197 0.320 0.845 1.000 0.778 CA 1.506 10 residues pruned to eliminate duplicates Z: 12 15.467 1.827 1.182 0.436 0.909 0.545 CA 1.376 9 residues pruned to eliminate duplicates Z: 59 26.421 2.015 0.789 0.375 0.828 0.500 CB 1.330 59 residues pruned to eliminate duplicates Z: 12 19.321 2.027 0.774 0.916 1.000 0.909 CB 1.144 12 residues pruned to eliminate duplicates Z: 9 4.698 1.424 0.463 0.375 0.875 0.625 O 1.041 Z: 30 29.254 2.099 0.887 0.431 0.966 0.517 CB 1.526 30 residues pruned to eliminate duplicates Z: 32 30.996 2.055 0.799 0.596 0.968 0.613 CA 1.420 32 residues pruned to eliminate duplicates Z: 6 7.896 1.715 0.769 0.566 1.000 0.800 CA 1.092 Z: 12 19.999 1.801 0.886 0.906 0.909 0.909 CB 1.389 12 residues pruned to eliminate duplicates Z: 6 2.437 1.432 0.575 0.442 0.600 0.600 CB 0.855 Z: 14 17.606 1.849 0.499 0.869 1.000 0.769 CB 1.286 14 residues pruned to eliminate duplicates Z: 7 19.955 1.935 1.102 0.863 1.000 0.833 CA 1.469 7 residues pruned to eliminate duplicates Z: 6 3.389 1.651 0.143 0.577 0.800 0.600 N 0.932 6 residues pruned to eliminate duplicates Z: 13 16.499 1.824 0.514 0.782 1.000 0.667 CB 1.346 13 residues pruned to eliminate duplicates Z: 22 28.144 2.060 1.003 0.547 0.952 0.571 CB 1.494 22 residues pruned to eliminate duplicates Z: 13 19.325 2.008 0.582 0.889 1.000 0.917 CA 1.265 13 residues pruned to eliminate duplicates Z: 10 10.964 1.787 0.370 0.765 0.889 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 8 10.375 1.937 0.346 0.734 0.857 0.571 CB 1.422 8 residues pruned to eliminate duplicates Z: 12 14.334 2.066 0.211 0.817 0.909 0.727 CB 1.443 12 residues pruned to eliminate duplicates Z: 14 17.398 1.750 0.526 0.880 0.923 0.769 CB 1.419 14 residues pruned to eliminate duplicates Z: 15 24.809 2.133 0.591 0.823 0.857 0.571 CA 1.723 15 residues pruned to eliminate duplicates Z: 12 12.591 1.700 0.669 0.742 0.818 0.545 CB 1.317 12 residues pruned to eliminate duplicates Z: 29 33.269 2.050 0.951 0.677 1.000 0.464 CB 1.336 29 residues pruned to eliminate duplicates Z: 13 13.927 1.704 0.540 0.835 1.000 0.833 CB 1.148 13 residues pruned to eliminate duplicates Z: 13 11.448 1.855 0.213 0.916 0.917 0.833 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 4.212 1.453 0.654 0.401 1.000 0.400 CA 0.870 Z: 50 25.755 2.009 0.623 0.513 0.796 0.490 CB 1.400 50 residues pruned to eliminate duplicates Z: 12 16.402 1.785 0.539 0.855 1.000 0.818 CB 1.329 12 residues pruned to eliminate duplicates Z: 24 21.117 1.937 0.875 0.646 0.913 0.696 CB 1.159 24 residues pruned to eliminate duplicates Z: 10 21.266 2.073 0.981 0.880 0.889 0.556 CB 1.408 10 residues pruned to eliminate duplicates Z: 9 3.172 1.598 0.234 0.286 0.750 0.500 CB 0.964 Z: 15 20.549 1.966 0.670 0.917 1.000 0.857 CB 1.180 15 residues pruned to eliminate duplicates Z: 13 20.249 1.877 0.514 0.920 1.000 0.750 CB 1.448 13 residues pruned to eliminate duplicates Z: 12 15.534 1.897 0.607 0.811 0.909 0.727 CA 1.289 12 residues pruned to eliminate duplicates Z: 13 16.219 1.951 0.644 0.762 1.000 0.500 CB 1.156 13 residues pruned to eliminate duplicates Z: 21 25.247 2.137 0.707 0.556 0.950 0.600 CB 1.543 21 residues pruned to eliminate duplicates Z: 24 17.067 1.850 0.474 0.586 0.957 0.652 CB 1.256 24 residues pruned to eliminate duplicates Z: 14 12.194 1.881 0.224 0.738 0.923 0.692 CB 1.286 14 residues pruned to eliminate duplicates Z: 9 8.297 1.799 0.765 0.352 1.000 0.875 CB 1.084 9 residues pruned to eliminate duplicates Z: 18 21.295 1.952 0.677 0.792 0.941 0.706 CB 1.297 18 residues pruned to eliminate duplicates Z: 34 27.270 2.127 0.902 0.337 0.879 0.576 CA 1.596 34 residues pruned to eliminate duplicates Z: 7 2.992 1.160 0.561 0.418 0.833 0.500 CA 0.882 Z: 14 23.469 1.807 0.726 0.907 1.000 0.692 CB 1.483 14 residues pruned to eliminate duplicates Z: 19 24.705 2.204 0.542 0.594 0.944 0.500 CA 1.658 19 residues pruned to eliminate duplicates Z: 6 2.607 1.383 0.254 0.298 0.800 0.600 CA 1.053 Z: 16 21.175 2.029 0.605 0.905 1.000 0.867 CB 1.195 16 residues pruned to eliminate duplicates Z: 57 29.081 2.024 0.800 0.428 0.821 0.536 CB 1.399 57 residues pruned to eliminate duplicates Z: 9 8.280 1.791 0.142 0.708 0.875 0.625 CA 1.354 9 residues pruned to eliminate duplicates Z: 81 54.599 2.094 0.876 0.691 0.938 0.625 CB 1.392 81 residues pruned to eliminate duplicates Z: 9 9.511 1.994 -0.080 0.853 0.875 0.500 CA 1.547 9 residues pruned to eliminate duplicates Z: 19 11.054 1.812 0.296 0.551 0.889 0.611 CB 1.187 19 residues pruned to eliminate duplicates Z: 17 24.393 1.917 0.838 0.874 1.000 0.812 CB 1.259 17 residues pruned to eliminate duplicates Z: 14 14.184 1.780 0.679 0.726 0.846 0.538 CB 1.270 14 residues pruned to eliminate duplicates Z: 17 10.588 1.803 0.446 0.638 0.750 0.562 CB 1.189 17 residues pruned to eliminate duplicates Z: 6 3.182 1.721 -0.081 0.588 0.800 0.600 CB 1.034 Z: 12 19.214 1.962 0.797 0.848 0.909 0.727 CB 1.341 11 residues pruned to eliminate duplicates Z: 7 2.628 1.542 0.171 0.340 0.667 0.333 CB 1.061 Z: 42 33.923 2.043 0.834 0.544 0.927 0.561 CB 1.461 42 residues pruned to eliminate duplicates Z: 6 3.999 1.468 0.723 0.608 0.800 0.800 CB 0.797 Z: 14 11.709 2.079 0.142 0.413 1.000 0.538 CB 1.498 16 residues pruned to eliminate duplicates Z: 52 40.089 2.183 0.826 0.430 0.941 0.549 CB 1.609 52 residues pruned to eliminate duplicates Z: 15 14.965 2.031 0.813 0.889 1.000 0.786 CB 0.782 15 residues pruned to eliminate duplicates Z: 11 16.069 1.972 0.560 0.903 0.900 0.900 CB 1.308 11 residues pruned to eliminate duplicates Z: 13 21.517 1.948 0.782 0.852 1.000 0.833 CA 1.324 13 residues pruned to eliminate duplicates Z: 11 18.864 2.130 0.421 0.818 1.000 0.700 CA 1.496 11 residues pruned to eliminate duplicates Z: 7 3.613 1.526 0.200 0.568 0.667 0.667 CB 1.132 Z: 14 21.433 1.895 0.843 0.865 0.923 0.538 CB 1.351 14 residues pruned to eliminate duplicates Z: 10 7.868 1.804 0.142 0.719 0.889 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 8 7.165 1.785 0.744 0.552 0.714 0.714 CA 1.158 8 residues pruned to eliminate duplicates Z: 13 16.583 1.926 0.439 0.890 1.000 1.000 CB 1.242 13 residues pruned to eliminate duplicates Z: 9 14.720 2.035 1.099 0.867 0.750 0.250 CB 1.189 9 residues pruned to eliminate duplicates Z: 31 22.257 2.043 0.857 0.358 0.867 0.533 CB 1.440 31 residues pruned to eliminate duplicates Z: 63 33.957 2.085 0.773 0.417 0.855 0.468 CB 1.488 63 residues pruned to eliminate duplicates Z: 12 17.142 1.793 0.707 0.867 1.000 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 11 9.541 1.921 0.935 0.372 0.800 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 6 4.745 1.405 0.331 0.483 1.000 0.600 CA 1.155 6 residues pruned to eliminate duplicates Z: 11 12.221 1.775 0.693 0.603 0.800 0.600 CB 1.457 11 residues pruned to eliminate duplicates Z: 12 18.715 2.089 0.856 0.700 0.909 0.455 CB 1.335 12 residues pruned to eliminate duplicates Z: 74 53.827 2.191 0.787 0.677 0.945 0.630 CB 1.446 74 residues pruned to eliminate duplicates Z: 15 24.007 2.121 0.754 0.889 0.929 0.857 CB 1.337 15 residues pruned to eliminate duplicates Z: 19 15.476 1.761 0.783 0.807 0.778 0.556 CB 1.143 19 residues pruned to eliminate duplicates Z: 6 7.757 1.934 0.358 0.724 0.800 0.800 CA 1.348 6 residues pruned to eliminate duplicates 6 1.222 1.486 0.716 0.297 0.600 0.400 CB 0.448 ? Z: 52 31.170 2.055 0.498 0.506 0.941 0.549 CB 1.498 57 residues pruned to eliminate duplicates Z: 15 20.194 2.042 0.908 0.533 0.857 0.643 CA 1.564 15 residues pruned to eliminate duplicates Z: 24 22.517 2.069 0.933 0.362 0.870 0.522 CA 1.566 24 residues pruned to eliminate duplicates Z: 13 14.346 1.867 0.564 0.860 0.917 0.667 CB 1.137 13 residues pruned to eliminate duplicates Z: 15 17.619 1.751 0.674 0.850 0.929 0.786 CA 1.281 15 residues pruned to eliminate duplicates Z: 11 12.514 1.729 1.123 0.527 0.800 0.700 CB 1.312 Z: 53 35.436 2.087 0.789 0.423 0.923 0.538 CB 1.546 53 residues pruned to eliminate duplicates Z: 12 15.961 1.765 0.704 0.910 0.909 0.909 CB 1.249 12 residues pruned to eliminate duplicates Z: 6 14.111 1.792 1.207 0.648 1.000 0.800 CB 1.391 7 residues pruned to eliminate duplicates Z: 13 12.081 1.908 0.697 0.669 0.833 0.583 CB 1.105 13 residues pruned to eliminate duplicates Z: 100 59.132 2.086 0.956 0.651 0.929 0.586 CB 1.362 100 residues pruned to eliminate duplicates Z: 15 17.819 1.701 0.601 0.812 1.000 0.714 CB 1.333 15 residues pruned to eliminate duplicates Z: 7 4.023 1.301 0.592 0.373 0.833 0.333 CA 1.090 7 residues pruned to eliminate duplicates Z: 7 3.420 1.648 0.041 0.557 0.833 0.500 C 0.924 Z: 15 16.064 1.852 0.466 0.927 0.929 0.857 CA 1.193 15 residues pruned to eliminate duplicates Z: 11 15.983 1.857 0.917 0.727 0.900 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 17 21.533 1.937 0.742 0.850 1.000 0.688 CB 1.182 17 residues pruned to eliminate duplicates Z: 6 6.507 1.506 0.380 0.768 1.000 1.000 CA 1.105 6 residues pruned to eliminate duplicates Z: 24 21.871 1.959 0.787 0.527 0.957 0.609 CB 1.326 24 residues pruned to eliminate duplicates Z: 14 11.774 1.867 0.649 0.571 0.846 0.538 CB 1.171 14 residues pruned to eliminate duplicates Z: 34 24.130 1.958 0.589 0.568 0.909 0.576 CB 1.391 34 residues pruned to eliminate duplicates 7 1.848 1.542 0.164 0.487 0.667 0.500 CB 0.639 ? Z: 10 16.797 2.055 0.764 0.798 1.000 0.444 CB 1.190 10 residues pruned to eliminate duplicates Z: 66 39.917 2.143 0.713 0.473 0.908 0.600 CB 1.527 66 residues pruned to eliminate duplicates Z: 12 20.830 1.913 0.651 0.894 1.000 0.818 CB 1.426 12 residues pruned to eliminate duplicates Z: 96 56.890 2.120 0.965 0.591 0.874 0.537 CB 1.470 96 residues pruned to eliminate duplicates 6 -0.233 1.157 0.729 0.588 0.800 0.600 CB-0.060 ? Z: 11 7.857 1.982 0.395 0.400 0.800 0.300 CB 1.248 32 residues pruned to eliminate duplicates Z: 8 5.137 1.753 0.222 0.634 0.714 0.714 CB 1.119 Z: 13 16.181 1.727 0.626 0.908 1.000 1.000 CB 1.182 13 residues pruned to eliminate duplicates Z: 41 31.774 2.042 0.920 0.628 0.850 0.600 CB 1.336 41 residues pruned to eliminate duplicates Z: 45 26.338 2.001 0.675 0.559 0.886 0.568 CB 1.262 45 residues pruned to eliminate duplicates Z: 14 24.654 1.921 0.746 0.910 1.000 0.846 CA 1.446 14 residues pruned to eliminate duplicates Z: 32 24.434 2.051 0.797 0.538 0.806 0.613 CB 1.422 32 residues pruned to eliminate duplicates Z: 22 23.300 2.084 0.673 0.575 0.905 0.619 CB 1.499 22 residues pruned to eliminate duplicates Z: 12 20.797 2.228 0.998 0.921 1.000 0.636 CB 0.991 12 residues pruned to eliminate duplicates Z: 12 16.837 2.214 0.320 0.762 0.909 0.818 CB 1.514 12 residues pruned to eliminate duplicates Z: 20 14.799 1.937 0.783 0.431 0.842 0.579 CB 1.254 20 residues pruned to eliminate duplicates Z: 14 23.165 2.150 0.903 0.880 1.000 0.692 CB 1.137 14 residues pruned to eliminate duplicates Z: 8 15.380 2.059 0.531 0.804 1.000 0.714 CA 1.415 8 residues pruned to eliminate duplicates Z: 6 2.845 1.688 -0.154 0.486 0.800 0.600 CA 1.130 Z: 13 20.724 1.766 0.926 0.907 1.000 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 44 35.004 2.142 0.890 0.412 0.907 0.558 CB 1.594 44 residues pruned to eliminate duplicates Z: 14 17.045 1.775 0.839 0.815 1.000 0.769 CB 1.102 14 residues pruned to eliminate duplicates Z: 22 22.427 2.014 0.862 0.567 0.905 0.619 CB 1.352 22 residues pruned to eliminate duplicates Z: 14 22.037 1.716 0.871 0.868 1.000 0.308 CB 1.392 14 residues pruned to eliminate duplicates Z: 12 21.861 1.934 0.886 0.896 0.909 0.455 CB 1.423 12 residues pruned to eliminate duplicates Z: 17 30.721 2.081 1.172 0.859 0.875 0.688 CA 1.430 17 residues pruned to eliminate duplicates Z: 6 4.854 1.880 -0.009 0.448 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 15 17.986 1.621 0.610 0.882 1.000 0.714 CA 1.332 15 residues pruned to eliminate duplicates Z: 12 5.594 1.588 0.512 0.441 0.818 0.182 CB 0.912 Z: 11 16.349 1.838 0.497 0.908 1.000 0.900 CB 1.334 11 residues pruned to eliminate duplicates Z: 12 25.362 2.064 0.879 0.824 1.000 0.636 CB 1.489 12 residues pruned to eliminate duplicates Z: 6 7.168 1.697 0.723 0.609 1.000 0.600 CA 0.988 6 residues pruned to eliminate duplicates Z: 23 20.287 1.931 0.762 0.522 0.909 0.591 CA 1.367 23 residues pruned to eliminate duplicates Z: 25 11.114 1.839 0.558 0.377 0.792 0.500 CA 1.140 25 residues pruned to eliminate duplicates Z: 10 16.156 1.898 1.144 0.821 1.000 0.444 CB 1.002 10 residues pruned to eliminate duplicates Z: 11 16.323 1.849 0.485 0.895 1.000 1.000 CB 1.348 11 residues pruned to eliminate duplicates Z: 6 4.385 1.660 0.501 0.269 0.800 0.400 CB 1.278 Z: 40 21.904 1.903 0.656 0.490 0.897 0.513 CB 1.253 40 residues pruned to eliminate duplicates Z: 65 49.836 2.115 0.992 0.639 0.938 0.500 CB 1.384 65 residues pruned to eliminate duplicates Z: 15 26.802 2.115 0.826 0.896 1.000 0.571 CB 1.329 15 residues pruned to eliminate duplicates Z: 9 5.543 2.033 0.357 0.180 0.750 0.375 CB 1.392 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.393 1.806 0.537 0.457 1.000 0.571 N 1.478 8 residues pruned to eliminate duplicates Z: 12 7.191 1.848 0.720 0.250 0.636 0.273 N 1.430 12 residues pruned to eliminate duplicates Z: 12 7.589 1.746 0.637 0.371 0.727 0.364 CA 1.264 12 residues pruned to eliminate duplicates Z: 6 10.012 2.054 0.666 0.664 0.800 0.600 CA 1.405 6 residues pruned to eliminate duplicates Z: 135 59.059 2.128 0.883 0.560 0.866 0.604 CB 1.387 135 residues pruned to eliminate duplicates Z: 12 12.890 2.030 0.511 0.657 0.818 0.636 CB 1.338 12 residues pruned to eliminate duplicates Z: 14 19.586 2.053 0.841 0.687 0.923 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 37 22.688 2.033 0.598 0.506 0.833 0.500 CB 1.388 35 residues pruned to eliminate duplicates Z: 11 16.322 2.113 0.687 0.738 0.900 0.200 CB 1.299 11 residues pruned to eliminate duplicates Z: 10 21.195 2.264 0.738 0.801 0.889 0.778 CB 1.552 10 residues pruned to eliminate duplicates Z: 36 24.284 2.057 0.608 0.508 0.886 0.429 CB 1.390 36 residues pruned to eliminate duplicates Z: 12 15.155 1.947 0.702 0.716 0.818 0.364 CB 1.386 12 residues pruned to eliminate duplicates Z: 13 17.424 2.022 0.829 0.757 0.917 0.667 CB 1.180 13 residues pruned to eliminate duplicates Z: 34 24.891 1.977 0.646 0.560 0.879 0.636 CB 1.430 34 residues pruned to eliminate duplicates Z: 33 28.240 2.025 0.635 0.594 0.906 0.750 CB 1.521 33 residues pruned to eliminate duplicates Z: 29 21.136 2.075 0.432 0.498 0.857 0.679 CB 1.570 29 residues pruned to eliminate duplicates Z: 30 21.954 2.022 0.485 0.473 0.897 0.586 CB 1.556 30 residues pruned to eliminate duplicates Z: 30 19.998 1.951 0.428 0.519 0.931 0.552 CB 1.406 30 residues pruned to eliminate duplicates Z: 29 25.186 2.056 0.635 0.526 0.929 0.571 CB 1.485 29 residues pruned to eliminate duplicates Z: 22 22.239 2.073 0.778 0.514 0.857 0.524 CB 1.515 22 residues pruned to eliminate duplicates Z: 20 25.937 2.035 0.967 0.576 0.947 0.579 CB 1.458 20 residues pruned to eliminate duplicates Z: 33 28.763 2.023 0.720 0.604 0.875 0.656 CB 1.512 33 residues pruned to eliminate duplicates Z: 26 28.157 2.143 0.772 0.494 0.960 0.680 CB 1.555 26 residues pruned to eliminate duplicates Z: 29 24.589 2.061 0.618 0.517 0.893 0.679 CB 1.534 29 residues pruned to eliminate duplicates Z: 32 31.805 2.053 0.742 0.595 0.935 0.581 CB 1.558 32 residues pruned to eliminate duplicates Z: 18 23.614 2.122 0.860 0.606 0.824 0.706 CA 1.594 18 residues pruned to eliminate duplicates Z: 33 28.189 1.996 0.700 0.611 0.875 0.594 CB 1.510 33 residues pruned to eliminate duplicates Z: 20 26.830 2.068 0.977 0.624 0.895 0.632 CB 1.497 20 residues pruned to eliminate duplicates Z: 35 24.633 1.931 0.606 0.565 0.941 0.618 CB 1.360 35 residues pruned to eliminate duplicates Z: 33 28.592 2.040 0.642 0.582 0.906 0.625 CB 1.538 33 residues pruned to eliminate duplicates Z: 29 21.291 1.885 0.671 0.532 0.893 0.607 CA 1.386 29 residues pruned to eliminate duplicates Z: 33 29.520 2.023 0.581 0.625 0.969 0.656 CB 1.498 33 residues pruned to eliminate duplicates Z: 28 26.885 2.109 0.605 0.524 0.963 0.667 CB 1.550 28 residues pruned to eliminate duplicates Z: 32 25.819 2.036 0.586 0.595 0.935 0.677 CB 1.402 32 residues pruned to eliminate duplicates Z: 33 27.870 2.013 0.714 0.604 0.938 0.625 CB 1.379 33 residues pruned to eliminate duplicates Z: 28 25.916 2.102 0.694 0.509 0.926 0.667 CB 1.499 28 residues pruned to eliminate duplicates Z: 12 10.735 1.858 0.365 0.462 0.909 0.545 CB 1.460 12 residues pruned to eliminate duplicates Z: 32 30.747 2.049 0.728 0.594 0.968 0.613 CB 1.474 32 residues pruned to eliminate duplicates Z: 31 23.008 1.962 0.706 0.486 0.900 0.533 CB 1.414 31 residues pruned to eliminate duplicates Z: 32 25.329 1.919 0.698 0.547 0.903 0.548 CB 1.475 32 residues pruned to eliminate duplicates Z: 32 27.412 2.062 0.549 0.594 0.935 0.677 CB 1.507 32 residues pruned to eliminate duplicates Z: 34 26.366 1.987 0.793 0.578 0.879 0.636 CB 1.360 34 residues pruned to eliminate duplicates Z: 34 25.523 2.010 0.632 0.570 0.909 0.636 CB 1.393 34 residues pruned to eliminate duplicates Z: 22 16.229 1.778 0.611 0.607 0.905 0.524 CB 1.234 22 residues pruned to eliminate duplicates Z: 14 18.444 1.603 0.829 0.870 1.000 0.769 CB 1.274 13 residues pruned to eliminate duplicates Z: 14 15.862 1.663 0.568 0.876 1.000 1.000 CB 1.226 14 residues pruned to eliminate duplicates Z: 14 20.559 2.144 0.725 0.652 0.846 0.692 CB 1.581 14 residues pruned to eliminate duplicates Z: 36 26.224 2.085 0.586 0.492 0.943 0.571 CB 1.432 36 residues pruned to eliminate duplicates Z: 52 29.385 1.995 0.655 0.513 0.902 0.549 CB 1.364 52 residues pruned to eliminate duplicates Z: 34 16.168 1.948 0.492 0.418 0.848 0.394 CB 1.243 34 residues pruned to eliminate duplicates Z: 14 16.324 1.952 0.593 0.806 0.923 0.462 CB 1.208 14 residues pruned to eliminate duplicates Z: 19 15.217 2.003 0.726 0.479 0.833 0.389 CB 1.271 19 residues pruned to eliminate duplicates Z: 12 27.483 2.257 0.901 0.738 0.909 0.636 CB 1.716 12 residues pruned to eliminate duplicates Z: 31 15.834 1.888 0.659 0.444 0.767 0.400 CB 1.276 31 residues pruned to eliminate duplicates Z: 24 19.351 1.981 0.667 0.490 0.870 0.522 CB 1.420 24 residues pruned to eliminate duplicates Z: 24 13.130 1.850 0.542 0.406 0.913 0.565 CB 1.160 24 residues pruned to eliminate duplicates Z: 35 27.125 2.092 0.695 0.509 0.941 0.500 CB 1.382 35 residues pruned to eliminate duplicates Z: 42 30.136 2.000 0.666 0.482 1.000 0.585 CB 1.438 42 residues pruned to eliminate duplicates Z: 17 21.102 2.003 0.826 0.551 1.000 0.438 CB 1.373 17 residues pruned to eliminate duplicates Z: 15 21.366 2.097 0.840 0.572 0.929 0.500 CB 1.486 15 residues pruned to eliminate duplicates 6 1.700 1.703 0.530 0.155 0.600 0.200 CB 0.743 ? Z: 6 2.223 1.821 -0.003 0.342 1.000 0.600 CB 0.650 Z: 6 3.239 1.465 0.706 0.356 0.600 0.400 O 1.128 6 residues pruned to eliminate duplicates Z: 24 20.407 1.906 0.906 0.534 0.826 0.609 CA 1.371 24 residues pruned to eliminate duplicates Z: 35 31.496 2.069 0.930 0.566 0.853 0.529 CB 1.487 35 residues pruned to eliminate duplicates Z: 21 29.262 2.072 0.973 0.557 1.000 0.700 CB 1.515 21 residues pruned to eliminate duplicates Z: 23 21.987 2.009 0.825 0.545 0.909 0.636 CA 1.346 23 residues pruned to eliminate duplicates Z: 41 30.902 1.970 0.780 0.571 0.900 0.500 CB 1.445 41 residues pruned to eliminate duplicates Z: 22 24.244 1.995 0.795 0.573 0.952 0.619 CA 1.446 22 residues pruned to eliminate duplicates Z: 15 22.772 2.004 0.842 0.599 1.000 0.786 CA 1.500 15 residues pruned to eliminate duplicates Z: 20 29.382 2.101 0.953 0.564 1.000 0.737 CB 1.544 20 residues pruned to eliminate duplicates Z: 23 24.582 1.979 0.856 0.548 1.000 0.636 CB 1.362 23 residues pruned to eliminate duplicates Z: 23 25.742 2.005 0.846 0.575 0.955 0.545 CA 1.444 23 residues pruned to eliminate duplicates Z: 37 34.159 2.067 0.909 0.564 0.944 0.500 CB 1.437 38 residues pruned to eliminate duplicates Z: 13 19.807 1.860 0.894 0.781 0.917 0.750 CA 1.382 13 residues pruned to eliminate duplicates Z: 25 23.326 2.022 0.680 0.543 0.917 0.625 CB 1.467 25 residues pruned to eliminate duplicates Z: 25 29.561 2.030 0.892 0.570 1.000 0.542 CA 1.469 25 residues pruned to eliminate duplicates Z: 25 20.468 1.974 0.625 0.553 0.917 0.708 CB 1.350 25 residues pruned to eliminate duplicates Z: 25 23.768 2.036 0.756 0.544 0.875 0.667 CB 1.485 25 residues pruned to eliminate duplicates Z: 35 25.633 2.020 0.625 0.585 0.882 0.706 CB 1.399 35 residues pruned to eliminate duplicates Z: 35 24.717 1.969 0.585 0.583 0.882 0.647 CB 1.421 35 residues pruned to eliminate duplicates Z: 23 27.898 2.095 0.802 0.561 0.955 0.727 CB 1.557 23 residues pruned to eliminate duplicates Z: 11 11.445 1.726 0.924 0.501 0.900 0.600 CA 1.210 Z: 7 3.967 1.378 0.641 0.313 1.000 0.500 CA 0.881 Z: 6 3.081 1.364 0.816 0.304 0.800 0.800 O 0.865 Z: 6 2.401 1.464 0.547 0.295 0.600 0.600 N 0.995 Z: 14 17.272 2.093 0.567 0.618 0.846 0.692 CA 1.544 14 residues pruned to eliminate duplicates Z: 20 26.470 2.174 0.716 0.593 0.895 0.526 CA 1.666 20 residues pruned to eliminate duplicates Z: 22 22.310 2.096 0.582 0.572 0.905 0.571 CB 1.514 22 residues pruned to eliminate duplicates Z: 19 25.929 2.157 0.829 0.571 0.889 0.500 CB 1.627 19 residues pruned to eliminate duplicates Z: 20 19.194 2.097 0.651 0.497 0.842 0.474 CB 1.515 31 residues pruned to eliminate duplicates Z: 20 19.559 2.080 0.645 0.504 0.842 0.526 CB 1.551 20 residues pruned to eliminate duplicates Z: 21 19.427 2.087 0.451 0.518 0.900 0.550 CB 1.566 21 residues pruned to eliminate duplicates Z: 22 27.030 2.102 0.747 0.566 0.952 0.619 CB 1.582 22 residues pruned to eliminate duplicates Z: 22 24.934 2.060 0.860 0.505 0.905 0.524 CB 1.562 22 residues pruned to eliminate duplicates Z: 35 19.949 2.003 0.385 0.434 0.882 0.500 CA 1.497 35 residues pruned to eliminate duplicates Z: 25 23.554 2.065 0.428 0.544 1.000 0.542 CA 1.561 25 residues pruned to eliminate duplicates Z: 24 27.051 2.085 0.695 0.587 0.957 0.609 CA 1.535 24 residues pruned to eliminate duplicates Z: 84 53.357 2.147 0.862 0.676 0.904 0.614 CB 1.379 84 residues pruned to eliminate duplicates Z: 84 51.668 2.138 0.744 0.677 0.928 0.675 CB 1.393 84 residues pruned to eliminate duplicates Z: 24 27.549 2.076 1.021 0.556 0.913 0.565 CA 1.420 24 residues pruned to eliminate duplicates Z: 17 22.879 2.148 0.928 0.525 0.938 0.562 CA 1.438 17 residues pruned to eliminate duplicates Z: 21 26.949 2.138 0.839 0.571 1.000 0.700 CB 1.431 21 residues pruned to eliminate duplicates Z: 97 58.232 2.168 0.840 0.622 0.927 0.615 CB 1.432 97 residues pruned to eliminate duplicates Z: 26 25.400 2.030 0.912 0.531 0.880 0.680 CB 1.442 26 residues pruned to eliminate duplicates Z: 21 29.709 2.125 1.120 0.545 0.950 0.650 CA 1.486 21 residues pruned to eliminate duplicates Z: 81 51.425 2.159 0.785 0.682 0.925 0.562 CB 1.365 81 residues pruned to eliminate duplicates Z: 82 47.548 2.150 0.791 0.626 0.914 0.556 CB 1.334 82 residues pruned to eliminate duplicates Z: 125 60.324 2.144 0.848 0.581 0.887 0.645 CB 1.426 125 residues pruned to eliminate duplicates Z: 75 49.023 2.153 0.766 0.663 0.919 0.662 CB 1.402 75 residues pruned to eliminate duplicates Z: 123 62.959 2.164 0.829 0.565 0.926 0.582 CB 1.459 123 residues pruned to eliminate duplicates Z: 114 58.536 2.168 0.803 0.571 0.903 0.593 CB 1.458 114 residues pruned to eliminate duplicates Z: 70 47.209 2.158 0.802 0.664 0.928 0.565 CB 1.354 70 residues pruned to eliminate duplicates Z: 56 43.705 2.170 0.908 0.661 0.891 0.727 CB 1.376 56 residues pruned to eliminate duplicates Z: 61 50.325 2.160 0.912 0.647 0.950 0.533 CB 1.444 77 residues pruned to eliminate duplicates Z: 15 32.321 2.153 0.791 0.884 1.000 0.643 CA 1.620 15 residues pruned to eliminate duplicates Z: 81 51.965 2.157 0.815 0.676 0.925 0.550 CB 1.364 81 residues pruned to eliminate duplicates Z: 83 56.784 2.156 0.908 0.679 0.951 0.573 CB 1.359 83 residues pruned to eliminate duplicates Z: 61 48.273 2.182 0.743 0.723 0.950 0.650 CB 1.410 61 residues pruned to eliminate duplicates Z: 66 40.719 2.131 0.719 0.674 0.892 0.554 CB 1.317 66 residues pruned to eliminate duplicates Z: 135 64.390 2.146 0.800 0.565 0.925 0.560 CB 1.461 135 residues pruned to eliminate duplicates Z: 54 44.814 2.167 0.832 0.711 0.943 0.642 CB 1.358 54 residues pruned to eliminate duplicates Z: 73 55.435 2.196 0.930 0.683 0.903 0.528 CB 1.444 73 residues pruned to eliminate duplicates Z: 100 52.130 2.143 0.775 0.591 0.899 0.525 CB 1.404 100 residues pruned to eliminate duplicates Z: 61 49.936 2.171 0.887 0.724 0.933 0.583 CB 1.377 61 residues pruned to eliminate duplicates Z: 82 54.595 2.182 0.794 0.680 0.914 0.679 CB 1.438 82 residues pruned to eliminate duplicates Z: 73 49.938 2.156 0.738 0.705 0.944 0.667 CB 1.380 73 residues pruned to eliminate duplicates Z: 80 52.167 2.112 0.859 0.658 0.949 0.633 CB 1.359 80 residues pruned to eliminate duplicates Z: 84 53.425 2.136 0.810 0.664 0.928 0.590 CB 1.405 84 residues pruned to eliminate duplicates Z: 53 43.201 2.159 0.909 0.672 0.865 0.558 CB 1.433 53 residues pruned to eliminate duplicates Z: 65 50.350 2.172 1.001 0.658 0.922 0.578 CB 1.357 65 residues pruned to eliminate duplicates Z: 49 32.668 2.052 0.746 0.677 0.917 0.583 CB 1.220 49 residues pruned to eliminate duplicates Z: 98 54.338 2.147 0.878 0.546 0.907 0.639 CB 1.442 98 residues pruned to eliminate duplicates Z: 72 50.752 2.178 0.882 0.678 0.915 0.521 CB 1.363 72 residues pruned to eliminate duplicates Z: 76 47.614 2.138 0.743 0.642 0.907 0.493 CB 1.425 76 residues pruned to eliminate duplicates Z: 45 33.067 2.093 0.904 0.696 0.864 0.591 CB 1.211 45 residues pruned to eliminate duplicates Z: 74 49.914 2.163 0.816 0.666 0.918 0.603 CB 1.389 74 residues pruned to eliminate duplicates Z: 37 34.320 2.103 0.974 0.694 0.917 0.667 CB 1.259 37 residues pruned to eliminate duplicates Z: 63 45.537 2.151 0.767 0.708 0.919 0.613 CB 1.369 63 residues pruned to eliminate duplicates Z: 64 41.884 2.130 0.761 0.701 0.873 0.476 CB 1.342 64 residues pruned to eliminate duplicates Z: 62 47.907 2.175 0.849 0.710 0.918 0.541 CB 1.374 62 residues pruned to eliminate duplicates Z: 46 37.763 2.116 0.851 0.698 0.933 0.756 CB 1.286 46 residues pruned to eliminate duplicates Z: 46 35.897 2.107 0.843 0.711 0.911 0.689 CB 1.249 46 residues pruned to eliminate duplicates Z: 116 56.881 2.132 0.739 0.574 0.904 0.609 CB 1.473 116 residues pruned to eliminate duplicates Z: 72 54.055 2.190 0.835 0.704 0.901 0.676 CB 1.471 72 residues pruned to eliminate duplicates Z: 37 32.095 2.062 0.902 0.671 0.944 0.750 CB 1.233 37 residues pruned to eliminate duplicates Z: 65 45.050 2.122 0.836 0.678 0.875 0.672 CB 1.403 65 residues pruned to eliminate duplicates Z: 46 35.310 2.107 0.858 0.710 0.911 0.733 CB 1.219 46 residues pruned to eliminate duplicates Z: 61 49.262 2.179 0.799 0.698 0.950 0.617 CB 1.426 61 residues pruned to eliminate duplicates Z: 81 57.992 2.166 0.919 0.687 0.925 0.625 CB 1.421 81 residues pruned to eliminate duplicates Z: 74 57.155 2.218 0.825 0.692 0.945 0.658 CB 1.466 74 residues pruned to eliminate duplicates Z: 48 37.967 2.097 0.802 0.691 0.915 0.638 CB 1.345 48 residues pruned to eliminate duplicates Z: 84 50.232 2.127 0.849 0.656 0.880 0.614 CB 1.378 84 residues pruned to eliminate duplicates Z: 85 53.673 2.135 0.775 0.659 0.929 0.655 CB 1.435 85 residues pruned to eliminate duplicates Z: 84 44.881 2.077 0.665 0.643 0.928 0.542 CB 1.343 84 residues pruned to eliminate duplicates Z: 47 34.733 2.087 0.682 0.701 0.935 0.696 CB 1.300 47 residues pruned to eliminate duplicates Z: 105 49.038 2.068 0.867 0.496 0.913 0.538 CB 1.369 105 residues pruned to eliminate duplicates Z: 8 4.623 1.733 0.789 0.580 0.714 0.714 CB 0.731 8 residues pruned to eliminate duplicates Z: 15 16.494 2.027 0.427 0.785 0.929 0.857 CB 1.277 15 residues pruned to eliminate duplicates Z: 126 62.640 2.186 0.775 0.571 0.888 0.640 CB 1.519 126 residues pruned to eliminate duplicates Z: 16 14.678 1.922 0.622 0.748 0.867 0.667 CB 1.124 16 residues pruned to eliminate duplicates Z: 10 15.706 1.996 0.524 0.812 1.000 0.667 CB 1.312 10 residues pruned to eliminate duplicates Z: 17 16.023 1.947 0.692 0.684 0.812 0.562 CB 1.264 17 residues pruned to eliminate duplicates Z: 69 42.501 2.092 0.814 0.644 0.897 0.676 CB 1.324 69 residues pruned to eliminate duplicates Z: 9 14.722 2.003 0.584 0.892 0.875 0.500 CB 1.347 9 residues pruned to eliminate duplicates Z: 70 39.998 2.070 0.787 0.444 0.928 0.565 CB 1.486 70 residues pruned to eliminate duplicates Z: 63 39.944 2.108 0.871 0.460 0.903 0.532 CB 1.483 63 residues pruned to eliminate duplicates Z: 91 55.143 2.176 0.766 0.676 0.900 0.622 CB 1.428 91 residues pruned to eliminate duplicates Z: 106 58.518 2.142 0.863 0.630 0.914 0.638 CB 1.384 106 residues pruned to eliminate duplicates Z: 21 18.270 2.048 0.602 0.589 0.850 0.600 CB 1.345 21 residues pruned to eliminate duplicates Z: 62 42.441 2.173 0.747 0.470 0.918 0.574 CB 1.607 62 residues pruned to eliminate duplicates Z: 6 7.887 1.599 0.895 0.365 1.000 0.800 CA 1.345 6 residues pruned to eliminate duplicates Z: 45 35.629 2.132 0.931 0.420 0.909 0.591 CB 1.560 45 residues pruned to eliminate duplicates Z: 49 33.712 2.082 0.852 0.403 0.896 0.646 CB 1.560 49 residues pruned to eliminate duplicates Z: 55 36.103 2.112 0.921 0.388 0.889 0.537 CB 1.533 55 residues pruned to eliminate duplicates Z: 34 22.686 1.954 0.750 0.480 0.879 0.515 CB 1.341 34 residues pruned to eliminate duplicates Z: 52 37.591 2.182 0.812 0.431 0.922 0.549 CB 1.551 52 residues pruned to eliminate duplicates Z: 54 34.974 2.118 0.904 0.386 0.868 0.547 CB 1.549 54 residues pruned to eliminate duplicates Z: 52 39.300 2.175 0.797 0.426 0.961 0.569 CB 1.582 52 residues pruned to eliminate duplicates Z: 52 35.742 2.152 0.801 0.433 0.863 0.608 CB 1.604 52 residues pruned to eliminate duplicates Z: 51 39.046 2.188 0.845 0.422 0.940 0.540 CB 1.578 51 residues pruned to eliminate duplicates Z: 116 58.555 2.148 0.898 0.531 0.922 0.583 CB 1.409 116 residues pruned to eliminate duplicates Z: 95 52.882 2.132 0.865 0.538 0.936 0.660 CB 1.411 95 residues pruned to eliminate duplicates Z: 56 42.953 2.086 1.002 0.512 0.945 0.527 CB 1.449 56 residues pruned to eliminate duplicates Z: 53 41.091 2.181 0.919 0.418 0.942 0.538 CB 1.575 53 residues pruned to eliminate duplicates Z: 12 12.541 1.984 0.608 0.583 0.818 0.364 CA 1.338 12 residues pruned to eliminate duplicates Z: 53 35.366 2.143 0.818 0.397 0.904 0.500 CB 1.553 53 residues pruned to eliminate duplicates Z: 47 36.056 2.136 0.896 0.420 0.935 0.609 CB 1.526 47 residues pruned to eliminate duplicates Z: 54 38.971 2.146 0.928 0.403 0.925 0.528 CB 1.549 54 residues pruned to eliminate duplicates Z: 62 44.150 2.146 0.871 0.467 0.934 0.607 CB 1.557 62 residues pruned to eliminate duplicates Z: 65 43.507 2.107 0.939 0.490 0.906 0.516 CB 1.484 65 residues pruned to eliminate duplicates Z: 55 34.724 2.124 0.845 0.380 0.889 0.481 CB 1.541 55 residues pruned to eliminate duplicates Z: 53 36.797 2.150 0.802 0.401 0.904 0.481 CB 1.618 53 residues pruned to eliminate duplicates Z: 32 27.806 2.152 0.894 0.345 0.903 0.484 CA 1.605 32 residues pruned to eliminate duplicates Z: 63 38.851 2.090 0.792 0.446 0.919 0.613 CB 1.515 63 residues pruned to eliminate duplicates Z: 24 25.052 2.161 1.014 0.368 0.870 0.435 CB 1.590 24 residues pruned to eliminate duplicates Z: 61 38.901 2.146 0.823 0.444 0.883 0.583 CB 1.540 60 residues pruned to eliminate duplicates Z: 6 2.911 1.542 0.386 0.453 1.000 0.800 CA 0.639 6 residues pruned to eliminate duplicates Z: 133 59.563 2.129 0.794 0.534 0.909 0.598 CB 1.443 133 residues pruned to eliminate duplicates Z: 52 37.997 2.168 0.846 0.420 0.902 0.529 CB 1.602 52 residues pruned to eliminate duplicates Z: 52 39.060 2.175 0.887 0.418 0.922 0.529 CB 1.575 52 residues pruned to eliminate duplicates Z: 52 38.931 2.162 0.907 0.429 0.902 0.588 CB 1.578 52 residues pruned to eliminate duplicates Z: 71 35.353 2.018 0.744 0.443 0.871 0.543 CB 1.461 71 residues pruned to eliminate duplicates Z: 52 39.900 2.164 0.920 0.404 0.902 0.529 CB 1.648 52 residues pruned to eliminate duplicates Z: 24 23.616 2.109 0.902 0.417 0.870 0.652 CA 1.539 24 residues pruned to eliminate duplicates Z: 52 42.115 2.194 0.921 0.425 0.961 0.529 CB 1.575 52 residues pruned to eliminate duplicates Z: 62 31.659 2.082 0.690 0.382 0.885 0.590 CB 1.475 62 residues pruned to eliminate duplicates Z: 49 39.507 2.166 0.835 0.437 0.958 0.479 CB 1.598 49 residues pruned to eliminate duplicates Z: 54 35.674 2.135 0.804 0.419 0.906 0.604 CB 1.529 54 residues pruned to eliminate duplicates Z: 53 37.657 2.160 0.821 0.404 0.923 0.481 CB 1.591 53 residues pruned to eliminate duplicates Z: 37 25.356 2.102 0.841 0.319 0.861 0.556 CB 1.549 34 residues pruned to eliminate duplicates Z: 6 5.236 2.044 -0.110 0.320 1.000 0.800 CB 1.570 6 residues pruned to eliminate duplicates Z: 38 25.744 2.113 0.710 0.449 0.838 0.432 CB 1.473 50 residues pruned to eliminate duplicates Z: 15 23.839 2.165 0.849 0.712 0.929 0.643 CA 1.414 15 residues pruned to eliminate duplicates Z: 18 27.249 2.253 0.756 0.565 0.941 0.412 CA 1.666 18 residues pruned to eliminate duplicates Z: 67 47.292 2.125 0.850 0.638 0.894 0.636 CB 1.456 67 residues pruned to eliminate duplicates Z: 19 21.803 2.258 0.734 0.466 0.833 0.333 CB 1.630 19 residues pruned to eliminate duplicates Z: 18 29.774 2.226 0.773 0.547 1.000 0.588 CB 1.747 18 residues pruned to eliminate duplicates Z: 18 24.440 2.267 0.755 0.493 0.941 0.471 CA 1.595 18 residues pruned to eliminate duplicates Z: 64 51.604 2.152 0.917 0.639 0.968 0.651 CB 1.429 64 residues pruned to eliminate duplicates Z: 33 29.678 2.010 0.759 0.574 0.906 0.531 CA 1.524 37 residues pruned to eliminate duplicates Z: 12 27.342 2.129 1.028 0.871 1.000 0.545 CA 1.393 12 residues pruned to eliminate duplicates Z: 17 29.204 2.266 0.928 0.553 0.938 0.625 CB 1.693 17 residues pruned to eliminate duplicates Z: 21 20.502 2.136 0.781 0.453 0.900 0.700 CA 1.405 21 residues pruned to eliminate duplicates Z: 27 20.892 2.158 0.686 0.403 0.846 0.385 CB 1.473 27 residues pruned to eliminate duplicates Z: 33 16.427 2.055 0.505 0.424 0.750 0.469 CB 1.355 33 residues pruned to eliminate duplicates Z: 15 13.150 2.037 0.584 0.623 0.857 0.500 CB 1.132 15 residues pruned to eliminate duplicates Z: 54 40.237 2.100 0.884 0.703 0.868 0.679 CB 1.337 54 residues pruned to eliminate duplicates Z: 18 11.428 2.023 0.556 0.595 0.706 0.412 CB 1.139 18 residues pruned to eliminate duplicates Z: 11 8.760 1.937 0.665 0.619 0.700 0.100 CB 1.097 11 residues pruned to eliminate duplicates Z: 32 19.472 2.029 0.603 0.450 0.839 0.323 CB 1.349 32 residues pruned to eliminate duplicates Z: 72 48.289 2.103 0.939 0.620 0.901 0.606 CB 1.392 72 residues pruned to eliminate duplicates Z: 44 37.385 2.131 0.974 0.681 0.837 0.558 CB 1.371 44 residues pruned to eliminate duplicates Z: 72 52.828 2.098 1.002 0.639 0.944 0.465 CB 1.388 72 residues pruned to eliminate duplicates Z: 73 52.492 2.111 0.864 0.650 0.931 0.556 CB 1.470 73 residues pruned to eliminate duplicates Z: 61 39.998 2.100 0.822 0.547 0.900 0.433 CB 1.432 61 residues pruned to eliminate duplicates Z: 97 55.441 2.094 0.880 0.645 0.906 0.583 CB 1.386 97 residues pruned to eliminate duplicates Z: 38 31.391 2.098 0.961 0.652 0.838 0.541 CB 1.300 38 residues pruned to eliminate duplicates Z: 16 9.224 1.884 0.724 0.325 0.800 0.533 CB 1.111 16 residues pruned to eliminate duplicates Z: 73 49.771 2.094 0.909 0.645 0.889 0.625 CB 1.442 73 residues pruned to eliminate duplicates Z: 85 52.901 2.107 0.957 0.657 0.893 0.488 CB 1.355 85 residues pruned to eliminate duplicates Z: 126 50.369 2.104 0.744 0.509 0.856 0.488 CB 1.422 126 residues pruned to eliminate duplicates Z: 104 52.318 2.084 0.842 0.534 0.883 0.534 CB 1.469 104 residues pruned to eliminate duplicates Z: 33 40.948 2.158 1.190 0.699 0.938 0.531 CB 1.362 33 residues pruned to eliminate duplicates Z: 52 35.726 2.091 0.833 0.639 0.843 0.588 CB 1.360 52 residues pruned to eliminate duplicates Z: 70 51.321 2.120 0.996 0.649 0.913 0.594 CB 1.392 70 residues pruned to eliminate duplicates Z: 84 50.564 2.105 0.859 0.638 0.880 0.590 CB 1.417 84 residues pruned to eliminate duplicates Z: 67 51.009 2.086 1.016 0.709 0.924 0.667 CB 1.336 67 residues pruned to eliminate duplicates Z: 66 42.512 2.119 0.830 0.600 0.877 0.538 CB 1.410 66 residues pruned to eliminate duplicates Z: 39 34.872 2.102 0.964 0.628 0.921 0.474 CB 1.319 39 residues pruned to eliminate duplicates Z: 53 38.721 2.106 0.909 0.652 0.885 0.615 CB 1.310 53 residues pruned to eliminate duplicates Z: 98 60.959 2.146 0.922 0.569 0.938 0.588 CB 1.498 98 residues pruned to eliminate duplicates Z: 41 35.842 2.092 0.849 0.646 0.950 0.550 CB 1.346 41 residues pruned to eliminate duplicates Z: 41 36.330 2.089 0.911 0.646 0.900 0.625 CB 1.395 41 residues pruned to eliminate duplicates Z: 96 50.961 2.120 0.821 0.509 0.916 0.600 CB 1.466 96 residues pruned to eliminate duplicates Z: 85 53.545 2.115 0.928 0.656 0.893 0.607 CB 1.388 85 residues pruned to eliminate duplicates Z: 48 32.300 2.037 0.674 0.546 0.915 0.574 CA 1.444 48 residues pruned to eliminate duplicates Z: 83 52.673 2.101 0.800 0.646 0.915 0.488 CB 1.466 83 residues pruned to eliminate duplicates Z: 54 38.296 2.107 0.803 0.652 0.906 0.642 CB 1.327 54 residues pruned to eliminate duplicates Z: 102 54.715 2.101 0.782 0.571 0.921 0.594 CB 1.474 102 residues pruned to eliminate duplicates Z: 53 41.333 2.032 0.897 0.681 0.962 0.750 CB 1.310 53 residues pruned to eliminate duplicates Z: 110 58.541 2.104 0.891 0.592 0.927 0.624 CB 1.393 110 residues pruned to eliminate duplicates Z: 53 40.084 2.033 0.893 0.656 0.923 0.692 CB 1.353 53 residues pruned to eliminate duplicates Z: 82 49.615 2.099 0.829 0.641 0.877 0.531 CB 1.436 82 residues pruned to eliminate duplicates Z: 54 40.293 2.113 0.869 0.667 0.906 0.623 CB 1.326 54 residues pruned to eliminate duplicates Z: 39 32.877 2.109 0.916 0.625 0.842 0.553 CB 1.393 39 residues pruned to eliminate duplicates Z: 42 30.914 2.058 0.940 0.566 0.854 0.439 CB 1.329 42 residues pruned to eliminate duplicates Z: 96 56.863 2.119 0.855 0.577 0.947 0.568 CB 1.454 96 residues pruned to eliminate duplicates Z: 97 59.623 2.124 0.884 0.583 0.958 0.604 CB 1.465 97 residues pruned to eliminate duplicates Z: 118 56.989 2.072 0.845 0.538 0.906 0.564 CB 1.466 118 residues pruned to eliminate duplicates Z: 82 53.887 2.110 0.833 0.681 0.938 0.642 CB 1.397 82 residues pruned to eliminate duplicates Z: 62 43.331 2.094 0.931 0.498 0.918 0.459 CB 1.497 62 residues pruned to eliminate duplicates Z: 61 38.825 2.072 0.822 0.507 0.900 0.483 CB 1.465 61 residues pruned to eliminate duplicates Z: 71 49.097 2.086 0.928 0.618 0.929 0.600 CB 1.405 71 residues pruned to eliminate duplicates Z: 110 54.295 2.064 0.807 0.549 0.917 0.569 CB 1.449 110 residues pruned to eliminate duplicates Z: 68 42.433 2.060 0.849 0.514 0.925 0.478 CB 1.450 68 residues pruned to eliminate duplicates Z: 22 29.413 2.041 1.074 0.673 0.905 0.571 CB 1.428 22 residues pruned to eliminate duplicates Z: 69 40.802 2.048 0.821 0.505 0.912 0.500 CB 1.448 69 residues pruned to eliminate duplicates Z: 29 32.065 2.040 0.975 0.636 0.929 0.500 CB 1.427 29 residues pruned to eliminate duplicates Z: 63 43.221 2.101 0.846 0.501 0.935 0.468 CB 1.512 63 residues pruned to eliminate duplicates Z: 94 49.974 2.067 0.914 0.597 0.903 0.656 CB 1.322 94 residues pruned to eliminate duplicates Z: 70 34.412 1.961 0.904 0.424 0.899 0.493 CB 1.335 70 residues pruned to eliminate duplicates Z: 34 33.578 2.034 0.975 0.639 0.939 0.545 CB 1.359 34 residues pruned to eliminate duplicates Z: 29 29.429 2.055 0.868 0.607 0.929 0.429 CB 1.410 29 residues pruned to eliminate duplicates Z: 80 53.521 2.126 0.797 0.690 0.949 0.633 CB 1.395 80 residues pruned to eliminate duplicates Z: 22 24.061 2.021 0.844 0.567 0.952 0.714 CB 1.387 22 residues pruned to eliminate duplicates Z: 65 36.160 2.049 0.743 0.449 0.875 0.453 CB 1.525 65 residues pruned to eliminate duplicates Z: 64 40.731 2.037 0.897 0.510 0.905 0.365 CB 1.453 64 residues pruned to eliminate duplicates Z: 57 37.145 2.082 0.863 0.494 0.911 0.571 CB 1.413 57 residues pruned to eliminate duplicates Z: 71 34.112 2.024 0.638 0.471 0.886 0.486 CB 1.429 71 residues pruned to eliminate duplicates Z: 85 49.201 2.067 0.745 0.638 0.929 0.571 CB 1.409 85 residues pruned to eliminate duplicates Z: 103 52.394 2.082 0.790 0.555 0.912 0.569 CB 1.447 103 residues pruned to eliminate duplicates Z: 29 29.916 2.058 0.706 0.652 1.000 0.571 CB 1.398 29 residues pruned to eliminate duplicates Z: 34 35.672 2.030 1.009 0.619 0.939 0.485 CB 1.449 34 residues pruned to eliminate duplicates Z: 35 30.910 1.995 0.998 0.625 0.853 0.559 CB 1.386 35 residues pruned to eliminate duplicates Z: 33 37.609 2.044 1.146 0.641 0.969 0.500 CB 1.371 33 residues pruned to eliminate duplicates Z: 22 22.751 2.035 0.873 0.560 0.857 0.476 CB 1.433 22 residues pruned to eliminate duplicates Z: 67 39.345 1.994 0.830 0.463 0.955 0.561 CB 1.444 67 residues pruned to eliminate duplicates Z: 113 58.987 2.103 0.875 0.577 0.911 0.482 CB 1.441 113 residues pruned to eliminate duplicates Z: 8 4.933 1.851 0.654 0.310 0.571 0.143 CB 1.315 8 residues pruned to eliminate duplicates Z: 111 60.801 2.115 0.883 0.579 0.918 0.564 CB 1.470 111 residues pruned to eliminate duplicates Z: 98 47.854 2.088 0.801 0.519 0.876 0.567 CB 1.448 98 residues pruned to eliminate duplicates Z: 103 51.861 2.060 0.895 0.535 0.892 0.539 CB 1.424 103 residues pruned to eliminate duplicates Z: 104 58.244 2.075 0.930 0.551 0.932 0.524 CB 1.463 104 residues pruned to eliminate duplicates Z: 35 23.029 2.108 0.727 0.363 0.824 0.471 CB 1.527 35 residues pruned to eliminate duplicates Z: 62 36.592 2.060 0.815 0.495 0.836 0.492 CB 1.507 62 residues pruned to eliminate duplicates Z: 29 27.878 2.143 0.796 0.417 0.964 0.571 CB 1.548 29 residues pruned to eliminate duplicates Z: 51 35.383 2.117 0.790 0.441 0.920 0.480 CB 1.525 51 residues pruned to eliminate duplicates Z: 58 42.404 2.085 0.987 0.528 0.895 0.579 CB 1.474 58 residues pruned to eliminate duplicates Z: 30 26.637 2.112 0.749 0.381 0.966 0.414 CB 1.575 30 residues pruned to eliminate duplicates Z: 113 57.784 2.095 0.864 0.578 0.920 0.598 CB 1.411 113 residues pruned to eliminate duplicates Z: 114 57.251 2.093 0.850 0.595 0.929 0.549 CB 1.367 114 residues pruned to eliminate duplicates Z: 31 27.769 2.115 0.830 0.424 0.900 0.500 CB 1.575 31 residues pruned to eliminate duplicates Z: 57 43.049 2.051 0.917 0.526 0.982 0.625 CB 1.452 57 residues pruned to eliminate duplicates Z: 99 57.157 2.097 0.897 0.578 0.918 0.602 CB 1.466 99 residues pruned to eliminate duplicates Z: 61 44.664 2.096 0.894 0.510 0.933 0.517 CB 1.541 61 residues pruned to eliminate duplicates Z: 55 37.561 2.075 0.897 0.468 0.889 0.426 CB 1.509 55 residues pruned to eliminate duplicates Z: 131 60.365 2.092 0.800 0.560 0.892 0.554 CB 1.486 131 residues pruned to eliminate duplicates Z: 36 29.126 2.071 0.800 0.409 0.943 0.457 CB 1.541 36 residues pruned to eliminate duplicates Z: 61 41.972 2.089 0.931 0.503 0.900 0.533 CB 1.488 61 residues pruned to eliminate duplicates Z: 136 60.744 2.111 0.903 0.565 0.859 0.511 CB 1.421 136 residues pruned to eliminate duplicates Z: 17 17.432 1.999 0.735 0.366 0.938 0.375 CB 1.547 17 residues pruned to eliminate duplicates Z: 36 29.102 2.095 0.835 0.419 0.914 0.543 CB 1.523 36 residues pruned to eliminate duplicates Z: 7 8.762 2.023 0.202 0.448 1.000 0.500 CA 1.552 7 residues pruned to eliminate duplicates Z: 37 25.801 2.037 0.746 0.399 0.861 0.472 CB 1.563 37 residues pruned to eliminate duplicates Z: 51 38.453 2.113 0.872 0.446 0.940 0.520 CB 1.546 51 residues pruned to eliminate duplicates Z: 37 30.042 2.057 0.918 0.412 0.917 0.444 CB 1.518 37 residues pruned to eliminate duplicates Z: 62 44.455 2.071 0.971 0.549 0.934 0.590 CB 1.422 62 residues pruned to eliminate duplicates Z: 30 27.191 2.121 0.705 0.445 0.966 0.517 CB 1.531 30 residues pruned to eliminate duplicates Z: 63 38.639 2.039 0.873 0.493 0.903 0.452 CB 1.433 63 residues pruned to eliminate duplicates Z: 13 15.129 1.925 0.739 0.640 0.833 0.417 CB 1.372 13 residues pruned to eliminate duplicates Z: 14 14.506 1.875 0.707 0.670 0.769 0.538 CB 1.397 14 residues pruned to eliminate duplicates Z: 16 15.787 1.952 0.669 0.554 0.867 0.533 CB 1.370 16 residues pruned to eliminate duplicates Z: 16 14.039 1.948 0.789 0.566 0.733 0.533 CB 1.331 16 residues pruned to eliminate duplicates Z: 13 11.761 1.957 0.542 0.608 0.833 0.750 CB 1.218 13 residues pruned to eliminate duplicates Z: 16 18.916 1.900 0.746 0.631 0.933 0.733 CB 1.395 16 residues pruned to eliminate duplicates Z: 11 14.014 1.944 0.769 0.751 0.900 0.900 CB 1.144 11 residues pruned to eliminate duplicates Z: 39 21.567 1.856 0.449 0.630 0.947 0.737 CB 1.215 39 residues pruned to eliminate duplicates Z: 39 20.203 1.831 0.458 0.620 0.895 0.684 CB 1.226 39 residues pruned to eliminate duplicates Z: 40 20.141 1.808 0.461 0.595 0.897 0.667 CB 1.242 39 residues pruned to eliminate duplicates Z: 14 18.465 1.926 0.913 0.764 0.923 0.769 CB 1.191 19 residues pruned to eliminate duplicates Z: 15 18.951 1.831 0.637 0.791 1.000 0.571 CB 1.309 15 residues pruned to eliminate duplicates Z: 19 12.919 1.863 0.383 0.574 0.889 0.500 CB 1.238 19 residues pruned to eliminate duplicates Z: 26 17.480 1.787 0.558 0.548 0.960 0.600 CB 1.248 22 residues pruned to eliminate duplicates Z: 14 17.394 1.820 0.585 0.879 1.000 0.846 CB 1.213 14 residues pruned to eliminate duplicates Z: 17 13.470 1.955 0.497 0.582 0.875 0.625 CB 1.216 17 residues pruned to eliminate duplicates Z: 25 15.707 1.816 0.436 0.542 0.958 0.500 CB 1.231 25 residues pruned to eliminate duplicates Z: 32 15.811 1.868 0.455 0.442 0.839 0.452 CB 1.322 32 residues pruned to eliminate duplicates Z: 36 15.561 1.841 0.378 0.533 0.886 0.514 CB 1.133 36 residues pruned to eliminate duplicates Z: 22 14.656 1.877 0.756 0.475 0.905 0.381 CB 1.100 22 residues pruned to eliminate duplicates Z: 12 16.424 1.990 0.763 0.776 0.818 0.545 CB 1.352 12 residues pruned to eliminate duplicates Z: 12 19.222 2.014 0.755 0.749 1.000 0.818 CB 1.313 12 residues pruned to eliminate duplicates 413 residues left after pruning, divided into chains as follows: A: 13 B: 54 C: 141 D: 134 E: 15 F: 56 CC for partial structure against native data = 42.67 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.632, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.642, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.646, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.651, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.653, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.655, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.656, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2396 peaks > 0.5 sigma used to seed fragment search Space for about 606 unique residues taking solvent into account 537 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 24.819 2.246 0.399 0.875 0.923 0.846 CA 1.725 B: 15 28.867 2.158 0.573 0.872 1.000 0.857 CA 1.656 14 residues pruned to eliminate duplicates C: 13 31.583 2.353 0.704 0.923 0.833 0.667 CA 1.918 13 residues pruned to eliminate duplicates D: 13 29.397 2.299 0.405 0.905 1.000 0.917 CA 1.870 13 residues pruned to eliminate duplicates E: 17 22.509 1.968 0.895 0.819 0.938 0.750 CB 1.220 F: 18 34.186 1.982 1.181 0.868 1.000 0.588 CB 1.403 G: 14 28.505 2.215 0.546 0.894 0.923 0.846 CA 1.794 14 residues pruned to eliminate duplicates H: 14 21.582 2.154 0.903 0.880 0.923 0.538 CB 1.147 I: 15 24.677 2.114 0.593 0.846 0.929 0.643 CB 1.568 15 residues pruned to eliminate duplicates J: 15 13.843 2.036 0.743 0.853 1.000 0.643 CB 0.770 15 residues pruned to eliminate duplicates K: 11 26.199 2.242 0.970 0.879 0.900 0.700 CA 1.511 L: 12 14.467 1.838 0.697 0.767 0.909 0.636 CA 1.214 M: 16 23.590 2.126 0.475 0.879 0.867 0.733 CA 1.626 16 residues pruned to eliminate duplicates N: 15 26.658 2.133 0.605 0.844 1.000 0.857 CA 1.548 15 residues pruned to eliminate duplicates O: 14 30.362 2.196 0.689 0.895 1.000 0.615 CA 1.628 15 residues pruned to eliminate duplicates P: 18 26.670 1.936 0.976 0.886 0.941 0.647 CA 1.296 18 residues pruned to eliminate duplicates Q: 11 18.277 2.169 0.391 0.785 1.000 0.600 CA 1.491 R: 14 13.960 1.682 0.365 0.885 1.000 0.846 CA 1.217 S: 11 24.882 2.172 0.991 0.877 1.000 0.800 CB 1.322 12 residues pruned to eliminate duplicates T: 28 28.647 2.167 0.930 0.422 0.889 0.519 CA 1.608 U: 14 16.324 1.693 0.821 0.902 0.923 0.615 CB 1.135 14 residues pruned to eliminate duplicates V: 10 27.919 2.049 1.293 0.887 1.000 0.889 CB 1.428 W: 70 35.504 2.079 0.717 0.433 0.884 0.536 CB 1.452 28 residues pruned to eliminate duplicates X: 12 17.857 2.050 0.512 0.736 1.000 0.636 CA 1.406 11 residues pruned to eliminate duplicates Y: 15 20.877 2.008 0.933 0.884 0.929 0.857 CB 1.118 Z: 15 27.601 2.114 0.846 0.895 1.000 0.786 CB 1.355 15 residues pruned to eliminate duplicates Z: 18 22.546 1.930 0.876 0.802 0.941 0.706 CB 1.233 17 residues pruned to eliminate duplicates Z: 14 19.833 2.035 0.870 0.822 0.846 0.615 CA 1.293 14 residues pruned to eliminate duplicates Z: 12 14.253 2.042 0.334 0.810 0.909 0.545 CA 1.324 12 residues pruned to eliminate duplicates Z: 18 25.039 1.954 0.789 0.833 0.941 0.706 CB 1.385 18 residues pruned to eliminate duplicates Z: 9 22.729 2.348 0.850 0.892 0.875 0.750 CA 1.519 9 residues pruned to eliminate duplicates Z: 18 31.560 2.033 1.080 0.838 0.941 0.765 CA 1.437 18 residues pruned to eliminate duplicates Z: 27 28.008 2.177 0.697 0.601 0.962 0.577 CB 1.405 15 residues pruned to eliminate duplicates Z: 14 16.986 1.716 0.515 0.901 1.000 1.000 CB 1.293 14 residues pruned to eliminate duplicates Z: 83 52.280 2.146 0.780 0.677 0.902 0.634 CB 1.423 85 residues pruned to eliminate duplicates Z: 12 21.251 1.963 0.928 0.821 1.000 0.727 CB 1.281 11 residues pruned to eliminate duplicates Z: 10 23.390 2.129 0.992 0.867 1.000 0.889 CA 1.344 10 residues pruned to eliminate duplicates Z: 61 41.280 2.164 0.701 0.490 0.917 0.617 CB 1.596 61 residues pruned to eliminate duplicates Z: 14 16.038 1.969 0.414 0.919 0.923 0.769 CB 1.219 Z: 8 6.499 1.981 0.503 0.629 0.714 0.571 CB 1.023 Z: 71 50.226 2.102 0.902 0.650 0.929 0.557 CB 1.407 36 residues pruned to eliminate duplicates Z: 13 17.122 1.987 0.455 0.933 0.917 0.917 CB 1.302 13 residues pruned to eliminate duplicates Z: 18 20.464 1.932 0.626 0.792 0.941 0.706 CB 1.300 18 residues pruned to eliminate duplicates Z: 21 23.641 2.131 0.619 0.610 0.900 0.650 CB 1.534 21 residues pruned to eliminate duplicates Z: 11 20.088 2.170 0.510 0.767 1.000 0.800 CA 1.529 11 residues pruned to eliminate duplicates Z: 12 27.105 2.189 1.216 0.872 0.909 0.818 CA 1.351 12 residues pruned to eliminate duplicates Z: 117 57.432 2.145 0.750 0.542 0.922 0.543 CB 1.478 119 residues pruned to eliminate duplicates Z: 16 23.768 2.023 0.987 0.821 0.933 0.667 CB 1.239 16 residues pruned to eliminate duplicates Z: 17 34.857 2.043 1.160 0.874 1.000 0.812 CA 1.437 17 residues pruned to eliminate duplicates Z: 11 18.470 2.069 0.624 0.862 0.900 0.800 CA 1.418 Z: 65 36.371 2.105 0.716 0.486 0.875 0.531 CB 1.459 65 residues pruned to eliminate duplicates Z: 12 18.921 1.914 0.812 0.866 1.000 0.909 CB 1.204 11 residues pruned to eliminate duplicates Z: 8 14.418 1.976 0.849 0.692 1.000 0.571 CB 1.251 Z: 11 26.456 2.238 0.997 0.892 0.900 0.800 CA 1.495 11 residues pruned to eliminate duplicates Z: 12 14.919 1.849 0.247 0.923 1.000 1.000 CB 1.371 12 residues pruned to eliminate duplicates Z: 10 10.982 1.976 -0.023 0.862 0.889 0.778 CA 1.567 10 residues pruned to eliminate duplicates Z: 9 5.937 1.668 0.145 0.704 0.875 0.750 CB 1.044 9 residues pruned to eliminate duplicates Z: 12 20.634 2.015 1.069 0.797 0.909 0.182 CA 1.266 12 residues pruned to eliminate duplicates Z: 11 20.040 2.174 0.977 0.801 0.900 0.700 CA 1.259 11 residues pruned to eliminate duplicates Z: 11 14.510 1.854 0.241 0.892 1.000 0.900 CA 1.433 Z: 9 6.492 1.665 0.287 0.739 0.625 0.500 CB 1.384 9 residues pruned to eliminate duplicates Z: 27 26.728 2.216 1.039 0.501 0.769 0.423 CA 1.507 27 residues pruned to eliminate duplicates Z: 35 27.006 2.064 0.812 0.409 0.912 0.500 CB 1.494 9 residues pruned to eliminate duplicates Z: 12 16.296 2.028 0.524 0.809 0.818 0.455 CB 1.485 11 residues pruned to eliminate duplicates Z: 12 14.447 2.006 0.366 0.787 1.000 0.636 CA 1.235 Z: 13 12.480 1.751 0.211 0.835 1.000 0.833 CB 1.273 12 residues pruned to eliminate duplicates Z: 34 24.723 2.085 0.867 0.358 0.818 0.515 CB 1.575 34 residues pruned to eliminate duplicates Z: 10 12.713 1.911 0.232 0.880 0.889 0.889 CB 1.467 10 residues pruned to eliminate duplicates Z: 12 19.212 2.063 0.465 0.820 1.000 0.818 CA 1.451 12 residues pruned to eliminate duplicates Z: 11 10.945 1.752 0.455 0.729 0.800 0.500 CA 1.381 11 residues pruned to eliminate duplicates Z: 14 21.526 2.055 0.583 0.794 1.000 0.538 CA 1.419 Z: 11 21.575 2.240 0.673 0.780 1.000 0.800 CA 1.422 11 residues pruned to eliminate duplicates Z: 36 30.888 2.082 0.842 0.426 0.943 0.486 CA 1.560 34 residues pruned to eliminate duplicates Z: 13 18.578 1.870 0.678 0.869 1.000 0.750 CB 1.248 Z: 6 8.902 1.821 0.474 0.811 1.000 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 14 19.260 2.006 0.535 0.845 1.000 0.538 CA 1.290 14 residues pruned to eliminate duplicates Z: 10 19.553 2.248 0.459 0.851 1.000 0.889 CA 1.471 11 residues pruned to eliminate duplicates Z: 7 10.553 2.076 0.437 0.720 0.833 0.500 CA 1.420 7 residues pruned to eliminate duplicates Z: 9 16.293 1.990 0.321 0.908 1.000 1.000 CA 1.556 9 residues pruned to eliminate duplicates Z: 14 20.535 2.007 0.704 0.920 0.923 0.692 CB 1.270 14 residues pruned to eliminate duplicates Z: 32 27.803 2.043 0.776 0.447 0.968 0.452 CB 1.502 32 residues pruned to eliminate duplicates Z: 9 11.064 1.982 0.077 0.835 0.875 0.750 CB 1.569 9 residues pruned to eliminate duplicates Z: 12 11.766 2.009 0.374 0.606 0.818 0.364 CA 1.420 12 residues pruned to eliminate duplicates Z: 103 57.177 2.154 0.753 0.646 0.931 0.588 CB 1.404 103 residues pruned to eliminate duplicates Z: 13 19.195 1.916 0.564 0.859 0.917 0.833 CA 1.485 11 residues pruned to eliminate duplicates Z: 12 24.983 1.974 1.364 0.827 1.000 0.636 CA 1.216 12 residues pruned to eliminate duplicates Z: 12 21.171 2.049 0.631 0.888 1.000 0.636 CA 1.376 12 residues pruned to eliminate duplicates Z: 15 22.248 1.876 0.968 0.911 1.000 0.857 CA 1.141 15 residues pruned to eliminate duplicates Z: 10 14.134 2.023 0.594 0.698 0.778 0.556 CA 1.567 10 residues pruned to eliminate duplicates Z: 9 12.885 1.804 0.514 0.830 0.875 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 14 22.435 2.073 1.238 0.888 0.923 0.692 CB 1.047 14 residues pruned to eliminate duplicates Z: 12 20.729 2.170 0.671 0.816 0.909 0.727 CB 1.440 12 residues pruned to eliminate duplicates Z: 15 28.519 2.159 0.706 0.891 0.857 0.429 CA 1.736 15 residues pruned to eliminate duplicates Z: 81 53.812 2.075 0.870 0.663 0.938 0.675 CB 1.422 80 residues pruned to eliminate duplicates Z: 10 18.387 2.231 0.551 0.885 0.889 0.444 CA 1.439 10 residues pruned to eliminate duplicates Z: 18 32.602 2.034 0.973 0.868 1.000 0.765 CA 1.440 18 residues pruned to eliminate duplicates Z: 8 8.069 1.725 0.993 0.470 1.000 0.429 CB 0.914 Z: 12 15.846 1.946 0.488 0.791 0.909 0.455 CA 1.407 12 residues pruned to eliminate duplicates Z: 12 16.590 1.976 0.507 0.828 0.909 0.636 CA 1.390 12 residues pruned to eliminate duplicates Z: 14 33.684 2.269 0.727 0.899 0.923 0.692 CB 1.845 14 residues pruned to eliminate duplicates Z: 15 9.162 2.008 0.364 0.250 0.857 0.571 CB 1.391 15 residues pruned to eliminate duplicates Z: 10 11.535 2.027 0.832 0.499 0.778 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 12 20.285 2.202 0.779 0.799 0.909 0.636 CA 1.322 12 residues pruned to eliminate duplicates Z: 7 12.374 2.120 0.672 0.409 0.833 0.833 CB 1.882 7 residues pruned to eliminate duplicates Z: 98 62.055 2.138 0.925 0.568 0.948 0.557 CB 1.511 98 residues pruned to eliminate duplicates Z: 16 18.091 1.731 0.916 0.682 0.933 0.400 N 1.277 16 residues pruned to eliminate duplicates Z: 12 12.694 2.055 0.140 0.831 0.909 0.909 CA 1.350 12 residues pruned to eliminate duplicates Z: 15 22.937 2.016 1.215 0.925 1.000 0.929 CB 0.963 15 residues pruned to eliminate duplicates Z: 8 8.272 1.892 0.522 0.773 0.714 0.714 CA 1.194 8 residues pruned to eliminate duplicates Z: 12 20.510 1.999 0.582 0.828 1.000 0.909 CA 1.472 12 residues pruned to eliminate duplicates Z: 12 17.229 1.983 0.518 0.843 1.000 0.818 CA 1.285 12 residues pruned to eliminate duplicates Z: 55 38.400 2.111 0.870 0.401 0.963 0.537 CB 1.526 54 residues pruned to eliminate duplicates Z: 11 20.426 2.073 0.755 0.889 0.900 0.800 CA 1.420 11 residues pruned to eliminate duplicates Z: 9 23.071 2.254 0.668 0.877 1.000 0.625 CB 1.575 9 residues pruned to eliminate duplicates Z: 7 9.521 1.542 1.060 0.410 1.000 0.667 CA 1.345 7 residues pruned to eliminate duplicates Z: 13 13.725 1.733 0.606 0.828 0.917 0.583 CB 1.169 13 residues pruned to eliminate duplicates Z: 20 20.391 2.057 0.665 0.564 0.842 0.368 CB 1.524 20 residues pruned to eliminate duplicates Z: 12 21.851 1.887 0.840 0.891 1.000 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 15 25.689 2.085 0.794 0.890 0.929 0.643 CA 1.422 15 residues pruned to eliminate duplicates Z: 12 18.822 1.996 0.585 0.873 1.000 0.818 CA 1.306 12 residues pruned to eliminate duplicates Z: 15 17.242 2.047 0.707 0.887 1.000 0.857 CB 0.950 15 residues pruned to eliminate duplicates Z: 31 28.278 2.076 0.556 0.617 0.967 0.667 CB 1.480 31 residues pruned to eliminate duplicates Z: 15 20.904 1.981 0.900 0.860 0.929 0.857 CB 1.175 15 residues pruned to eliminate duplicates Z: 15 21.339 1.934 0.620 0.923 1.000 0.857 CA 1.279 15 residues pruned to eliminate duplicates Z: 8 10.304 1.980 0.520 0.504 1.000 0.571 CA 1.290 8 residues pruned to eliminate duplicates Z: 12 13.564 1.642 0.329 0.858 1.000 0.909 CB 1.380 12 residues pruned to eliminate duplicates Z: 7 4.001 1.281 0.791 0.585 0.667 0.333 C 0.985 7 residues pruned to eliminate duplicates Z: 96 56.127 2.103 0.790 0.577 0.937 0.558 CB 1.517 96 residues pruned to eliminate duplicates Z: 23 24.009 2.074 0.616 0.563 0.955 0.773 CA 1.506 19 residues pruned to eliminate duplicates Z: 9 5.304 1.643 0.514 0.321 0.875 0.125 CB 1.049 9 residues pruned to eliminate duplicates Z: 11 10.906 1.781 0.455 0.811 0.900 0.800 CA 1.128 11 residues pruned to eliminate duplicates Z: 6 5.765 1.995 0.861 0.582 0.800 0.600 CB 0.802 Z: 24 16.913 2.000 0.493 0.488 0.826 0.565 CB 1.446 23 residues pruned to eliminate duplicates Z: 99 53.008 2.115 0.753 0.555 0.908 0.592 CB 1.508 99 residues pruned to eliminate duplicates Z: 53 40.412 2.109 0.902 0.697 0.865 0.577 CB 1.349 53 residues pruned to eliminate duplicates Z: 10 11.452 1.863 0.203 0.921 1.000 1.000 CB 1.199 10 residues pruned to eliminate duplicates Z: 52 37.662 2.125 0.882 0.415 0.922 0.569 CB 1.565 52 residues pruned to eliminate duplicates Z: 10 28.846 2.242 0.952 0.930 1.000 1.000 CA 1.536 9 residues pruned to eliminate duplicates Z: 16 24.108 2.077 0.471 0.869 0.933 0.800 CB 1.594 16 residues pruned to eliminate duplicates Z: 15 19.903 1.884 0.733 0.852 0.929 0.786 CB 1.298 15 residues pruned to eliminate duplicates Z: 86 54.425 2.088 0.750 0.680 0.953 0.612 CB 1.437 86 residues pruned to eliminate duplicates Z: 8 6.159 1.595 0.465 0.681 1.000 0.714 CA 0.844 8 residues pruned to eliminate duplicates Z: 12 18.740 2.053 0.563 0.875 0.909 0.545 CA 1.408 12 residues pruned to eliminate duplicates Z: 13 18.615 2.036 0.920 0.843 0.833 0.500 CA 1.228 13 residues pruned to eliminate duplicates Z: 13 18.426 2.071 0.557 0.916 0.917 0.833 CB 1.271 13 residues pruned to eliminate duplicates Z: 18 21.067 2.037 0.501 0.581 1.000 0.765 CB 1.545 18 residues pruned to eliminate duplicates Z: 9 9.469 1.859 0.617 0.512 0.750 0.500 CA 1.468 9 residues pruned to eliminate duplicates Z: 15 21.584 1.896 0.881 0.887 1.000 0.786 CA 1.166 15 residues pruned to eliminate duplicates Z: 12 14.789 2.022 0.289 0.799 0.909 0.727 CA 1.449 12 residues pruned to eliminate duplicates Z: 10 9.051 1.714 0.594 0.454 0.889 0.444 CA 1.302 6 residues pruned to eliminate duplicates Z: 10 22.305 2.048 0.888 0.849 1.000 0.778 CA 1.426 10 residues pruned to eliminate duplicates Z: 62 42.003 2.077 0.930 0.500 0.918 0.492 CB 1.461 62 residues pruned to eliminate duplicates Z: 21 24.487 2.088 0.705 0.570 1.000 0.550 CB 1.438 21 residues pruned to eliminate duplicates Z: 14 23.764 2.134 0.605 0.899 1.000 0.846 CA 1.376 14 residues pruned to eliminate duplicates Z: 11 18.960 2.066 0.919 0.869 0.800 0.700 CA 1.380 11 residues pruned to eliminate duplicates Z: 14 26.315 2.205 0.489 0.882 0.923 0.692 CB 1.743 14 residues pruned to eliminate duplicates Z: 14 24.213 1.999 0.933 0.933 0.923 0.462 CB 1.314 14 residues pruned to eliminate duplicates Z: 13 15.039 1.830 0.645 0.823 0.917 0.750 CB 1.189 13 residues pruned to eliminate duplicates Z: 8 14.639 1.997 0.698 0.800 0.857 0.714 CA 1.464 8 residues pruned to eliminate duplicates Z: 8 5.154 1.858 0.823 0.510 0.714 0.571 CA 0.797 8 residues pruned to eliminate duplicates Z: 17 15.839 1.778 0.656 0.648 0.875 0.562 CA 1.339 17 residues pruned to eliminate duplicates Z: 11 12.483 1.835 0.178 0.798 0.900 0.900 CB 1.562 11 residues pruned to eliminate duplicates Z: 98 52.855 2.117 0.712 0.553 0.948 0.619 CB 1.483 98 residues pruned to eliminate duplicates Z: 14 19.921 1.783 1.357 0.697 0.846 0.615 CB 1.298 14 residues pruned to eliminate duplicates Z: 14 21.842 2.020 0.822 0.912 0.923 0.769 CB 1.263 14 residues pruned to eliminate duplicates Z: 61 47.367 2.170 0.777 0.644 0.933 0.650 CB 1.485 65 residues pruned to eliminate duplicates Z: 7 7.218 1.860 -0.202 0.768 1.000 1.000 CB 1.565 Z: 113 63.038 2.132 0.815 0.597 0.938 0.580 CB 1.497 113 residues pruned to eliminate duplicates Z: 14 24.089 1.941 0.813 0.913 1.000 0.769 CB 1.343 14 residues pruned to eliminate duplicates Z: 30 20.306 2.049 0.615 0.383 0.828 0.517 CB 1.560 30 residues pruned to eliminate duplicates Z: 12 26.365 2.040 0.949 0.886 1.000 0.636 CA 1.443 12 residues pruned to eliminate duplicates Z: 31 25.870 2.164 0.773 0.380 0.900 0.567 CA 1.554 31 residues pruned to eliminate duplicates Z: 36 26.580 2.041 0.801 0.424 0.914 0.429 CB 1.446 36 residues pruned to eliminate duplicates Z: 11 26.960 2.115 1.183 0.868 0.900 0.900 CB 1.499 12 residues pruned to eliminate duplicates Z: 12 24.991 2.132 0.715 0.879 1.000 0.455 CA 1.495 13 residues pruned to eliminate duplicates Z: 18 23.096 1.937 0.992 0.833 0.882 0.471 CB 1.234 18 residues pruned to eliminate duplicates Z: 17 29.338 2.061 0.863 0.853 0.938 0.562 CA 1.506 17 residues pruned to eliminate duplicates Z: 56 47.752 2.231 0.780 0.655 0.945 0.673 CB 1.485 56 residues pruned to eliminate duplicates Z: 7 5.111 1.505 0.604 0.662 0.667 0.667 CA 1.116 7 residues pruned to eliminate duplicates Z: 13 15.869 1.824 0.402 0.829 0.917 0.833 CB 1.471 13 residues pruned to eliminate duplicates Z: 15 25.801 1.986 0.820 0.928 1.000 0.786 CA 1.336 15 residues pruned to eliminate duplicates Z: 72 52.619 2.203 0.854 0.664 0.915 0.662 CB 1.435 75 residues pruned to eliminate duplicates Z: 64 40.343 2.127 0.780 0.490 0.905 0.635 CB 1.499 64 residues pruned to eliminate duplicates Z: 40 27.839 1.977 0.794 0.500 0.897 0.615 CA 1.401 40 residues pruned to eliminate duplicates Z: 7 3.736 1.532 0.433 0.249 0.833 0.500 CB 1.114 Z: 93 51.819 2.096 0.730 0.612 0.913 0.609 CB 1.467 93 residues pruned to eliminate duplicates Z: 17 40.342 2.064 1.268 0.878 1.000 0.562 CB 1.563 17 residues pruned to eliminate duplicates Z: 11 16.104 1.863 0.581 0.864 0.900 0.800 CB 1.408 11 residues pruned to eliminate duplicates Z: 17 27.268 2.026 0.783 0.835 1.000 0.750 CA 1.413 17 residues pruned to eliminate duplicates Z: 12 14.667 1.903 0.461 0.883 0.909 0.455 CA 1.264 12 residues pruned to eliminate duplicates Z: 18 23.893 1.943 0.842 0.764 0.941 0.647 CB 1.362 18 residues pruned to eliminate duplicates Z: 12 10.917 1.863 0.468 0.743 0.818 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 10 18.920 2.071 0.671 0.923 0.889 0.889 CB 1.441 12 residues pruned to eliminate duplicates Z: 10 10.565 1.788 0.576 0.687 0.889 0.778 CA 1.184 10 residues pruned to eliminate duplicates Z: 6 11.804 1.927 0.498 0.735 1.000 0.600 CB 1.481 Z: 9 22.813 2.197 0.672 0.901 1.000 1.000 CA 1.567 9 residues pruned to eliminate duplicates Z: 36 26.910 2.051 0.768 0.444 0.886 0.486 CB 1.501 36 residues pruned to eliminate duplicates Z: 13 16.510 1.828 0.536 0.859 0.917 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 11 14.838 1.880 0.507 0.895 0.900 0.800 CB 1.320 11 residues pruned to eliminate duplicates Z: 22 25.979 2.071 0.845 0.570 0.905 0.476 CB 1.533 11 residues pruned to eliminate duplicates Z: 19 21.784 1.864 0.782 0.820 0.944 0.722 CB 1.241 19 residues pruned to eliminate duplicates Z: 79 50.989 2.102 0.780 0.674 0.949 0.654 CB 1.385 79 residues pruned to eliminate duplicates Z: 16 31.510 2.079 1.130 0.868 1.000 0.667 CA 1.343 16 residues pruned to eliminate duplicates Z: 20 24.312 2.014 0.968 0.588 0.895 0.474 CB 1.445 19 residues pruned to eliminate duplicates Z: 13 16.915 1.773 0.553 0.826 1.000 0.750 CB 1.337 11 residues pruned to eliminate duplicates Z: 50 29.653 2.012 0.812 0.665 0.837 0.612 CB 1.192 50 residues pruned to eliminate duplicates Z: 7 4.097 1.662 -0.008 0.750 0.833 0.833 CB 0.973 Z: 84 51.399 2.162 0.812 0.632 0.904 0.590 CB 1.407 84 residues pruned to eliminate duplicates 11 1.343 1.403 0.652 0.246 0.400 0.300 CB 0.614 ? Z: 25 17.459 1.843 0.656 0.590 0.875 0.667 CB 1.225 25 residues pruned to eliminate duplicates Z: 11 17.879 1.919 0.714 0.900 0.900 0.900 CB 1.364 11 residues pruned to eliminate duplicates Z: 8 13.577 1.802 0.600 0.714 1.000 0.714 CA 1.466 8 residues pruned to eliminate duplicates Z: 11 20.912 2.079 0.460 0.862 1.000 0.800 CA 1.600 11 residues pruned to eliminate duplicates Z: 12 20.930 2.093 0.902 0.884 1.000 0.909 CA 1.145 12 residues pruned to eliminate duplicates Z: 15 31.577 2.181 0.633 0.891 1.000 0.643 CB 1.704 15 residues pruned to eliminate duplicates Z: 14 23.766 1.994 0.939 0.848 1.000 0.692 CB 1.265 14 residues pruned to eliminate duplicates Z: 15 32.764 2.160 0.895 0.879 0.929 0.429 CA 1.670 15 residues pruned to eliminate duplicates Z: 114 62.970 2.113 0.885 0.612 0.938 0.602 CB 1.426 114 residues pruned to eliminate duplicates Z: 8 14.427 2.166 0.747 0.527 1.000 0.714 CB 1.404 11 residues pruned to eliminate duplicates Z: 12 17.046 2.094 0.551 0.802 1.000 0.545 CB 1.216 12 residues pruned to eliminate duplicates Z: 6 3.722 1.743 0.053 0.800 1.000 0.600 CB 0.698 6 residues pruned to eliminate duplicates Z: 15 24.599 1.985 1.331 0.821 0.929 0.571 CB 1.158 15 residues pruned to eliminate duplicates Z: 13 19.642 1.877 0.732 0.862 1.000 0.583 CB 1.281 13 residues pruned to eliminate duplicates Z: 24 18.516 1.886 0.455 0.618 1.000 0.652 CB 1.259 13 residues pruned to eliminate duplicates Z: 25 27.702 2.048 0.950 0.597 0.958 0.750 CB 1.346 23 residues pruned to eliminate duplicates Z: 10 12.891 2.080 0.655 0.831 0.778 0.667 CB 1.205 10 residues pruned to eliminate duplicates Z: 13 13.923 1.845 0.428 0.811 0.917 0.417 CB 1.270 13 residues pruned to eliminate duplicates Z: 7 5.282 2.076 0.812 0.491 0.500 0.500 CA 1.157 7 residues pruned to eliminate duplicates Z: 11 12.039 2.023 0.318 0.828 0.900 0.700 CA 1.195 11 residues pruned to eliminate duplicates Z: 7 9.163 1.993 0.239 0.439 1.000 0.667 CA 1.615 7 residues pruned to eliminate duplicates Z: 7 8.107 1.675 0.379 0.823 1.000 1.000 CA 1.083 7 residues pruned to eliminate duplicates Z: 22 27.062 2.086 0.773 0.606 0.952 0.762 CA 1.516 23 residues pruned to eliminate duplicates Z: 13 19.904 1.863 0.502 0.902 1.000 0.917 CB 1.464 13 residues pruned to eliminate duplicates Z: 87 53.352 2.122 0.797 0.653 0.965 0.616 CB 1.355 87 residues pruned to eliminate duplicates Z: 7 5.651 1.522 0.292 0.784 1.000 0.333 N 0.913 7 residues pruned to eliminate duplicates Z: 33 23.548 2.059 0.685 0.390 0.906 0.656 CA 1.488 33 residues pruned to eliminate duplicates Z: 14 11.351 1.736 0.664 0.494 0.846 0.385 CA 1.297 10 residues pruned to eliminate duplicates Z: 21 19.011 2.063 0.547 0.514 0.900 0.500 CB 1.459 21 residues pruned to eliminate duplicates Z: 13 14.997 1.968 0.558 0.633 1.000 0.500 CA 1.247 13 residues pruned to eliminate duplicates Z: 13 13.713 1.790 0.587 0.852 0.833 0.417 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 16.329 1.866 0.662 0.811 0.909 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 61 36.687 2.121 0.733 0.467 0.883 0.550 CB 1.509 61 residues pruned to eliminate duplicates Z: 63 41.475 2.069 0.790 0.548 0.903 0.581 CB 1.503 63 residues pruned to eliminate duplicates Z: 42 30.261 2.043 0.725 0.441 0.976 0.439 CB 1.461 42 residues pruned to eliminate duplicates Z: 14 25.242 1.941 1.059 0.853 0.923 0.615 CA 1.402 13 residues pruned to eliminate duplicates Z: 26 19.408 2.022 0.561 0.588 0.840 0.760 CB 1.346 26 residues pruned to eliminate duplicates Z: 26 20.361 2.010 0.525 0.502 0.920 0.680 CB 1.441 25 residues pruned to eliminate duplicates Z: 23 18.561 2.038 0.544 0.515 0.864 0.591 CB 1.434 23 residues pruned to eliminate duplicates Z: 18 21.187 2.032 0.722 0.561 0.941 0.588 CB 1.471 18 residues pruned to eliminate duplicates Z: 35 25.704 1.951 0.735 0.652 0.941 0.529 CB 1.202 35 residues pruned to eliminate duplicates Z: 9 17.070 2.221 0.450 0.870 1.000 1.000 CA 1.368 9 residues pruned to eliminate duplicates Z: 63 45.418 2.123 0.807 0.707 0.919 0.597 CB 1.355 63 residues pruned to eliminate duplicates Z: 14 18.733 1.837 0.504 0.888 1.000 0.923 CA 1.354 14 residues pruned to eliminate duplicates Z: 18 24.727 1.951 0.769 0.835 0.941 0.647 CB 1.383 18 residues pruned to eliminate duplicates Z: 6 4.593 1.667 0.484 0.534 0.800 0.400 N 1.003 6 residues pruned to eliminate duplicates 7 1.997 1.277 0.516 0.370 0.667 0.500 C 0.726 ? Z: 11 8.423 1.892 0.671 0.697 0.600 0.400 CB 1.173 11 residues pruned to eliminate duplicates Z: 18 17.511 1.951 0.636 0.534 0.882 0.765 CA 1.458 18 residues pruned to eliminate duplicates Z: 27 28.008 2.067 0.986 0.461 0.962 0.462 CB 1.448 27 residues pruned to eliminate duplicates Z: 24 19.565 2.018 0.679 0.365 0.913 0.478 CB 1.525 24 residues pruned to eliminate duplicates Z: 90 57.744 2.108 0.890 0.653 0.921 0.629 CB 1.446 90 residues pruned to eliminate duplicates Z: 15 25.850 2.155 0.839 0.631 0.929 0.571 CB 1.660 12 residues pruned to eliminate duplicates Z: 20 9.092 1.843 0.523 0.340 0.737 0.368 CB 1.201 20 residues pruned to eliminate duplicates Z: 13 16.792 1.851 0.475 0.888 1.000 0.917 CB 1.278 13 residues pruned to eliminate duplicates Z: 11 22.796 2.163 0.725 0.862 1.000 0.700 CA 1.419 11 residues pruned to eliminate duplicates Z: 24 19.614 2.060 0.461 0.527 0.870 0.696 CB 1.522 24 residues pruned to eliminate duplicates Z: 15 17.258 1.814 0.782 0.790 0.929 0.643 CB 1.191 15 residues pruned to eliminate duplicates Z: 13 13.780 2.032 0.395 0.839 0.833 0.583 CA 1.257 13 residues pruned to eliminate duplicates Z: 12 17.079 1.898 0.527 0.844 1.000 0.727 CB 1.323 12 residues pruned to eliminate duplicates Z: 24 24.197 2.114 0.584 0.578 0.826 0.478 CB 1.691 24 residues pruned to eliminate duplicates Z: 15 19.594 1.900 1.038 0.866 0.857 0.786 CB 1.155 15 residues pruned to eliminate duplicates Z: 6 4.672 1.811 -0.261 0.495 1.000 0.600 N 1.569 6 residues pruned to eliminate duplicates Z: 6 7.391 1.845 0.499 0.447 0.800 0.600 CB 1.578 4 residues pruned to eliminate duplicates Z: 12 15.983 1.941 0.602 0.780 0.909 0.818 CA 1.332 12 residues pruned to eliminate duplicates Z: 6 5.082 1.637 -0.054 0.759 1.000 0.800 CB 1.166 Z: 14 15.540 1.946 1.121 0.356 0.846 0.462 CB 1.442 14 residues pruned to eliminate duplicates Z: 45 27.228 2.079 0.733 0.388 0.841 0.455 CB 1.527 45 residues pruned to eliminate duplicates Z: 33 28.309 1.983 0.670 0.583 0.969 0.531 CB 1.441 34 residues pruned to eliminate duplicates Z: 14 20.085 1.791 0.878 0.842 1.000 0.769 CB 1.234 14 residues pruned to eliminate duplicates Z: 19 25.316 2.047 0.834 0.645 0.944 0.444 CB 1.470 19 residues pruned to eliminate duplicates Z: 15 26.480 2.150 1.176 0.829 0.857 0.786 CB 1.328 15 residues pruned to eliminate duplicates Z: 18 19.271 1.931 0.681 0.817 0.941 0.765 CB 1.161 18 residues pruned to eliminate duplicates Z: 19 13.957 1.898 0.183 0.608 1.000 0.778 CB 1.322 19 residues pruned to eliminate duplicates Z: 6 5.419 1.719 0.284 0.559 0.800 0.800 CB 1.296 Z: 37 34.411 2.128 1.049 0.730 0.889 0.583 CB 1.203 37 residues pruned to eliminate duplicates Z: 93 46.253 2.079 0.747 0.520 0.902 0.598 CB 1.443 93 residues pruned to eliminate duplicates Z: 12 19.250 2.133 0.475 0.856 1.000 0.909 CA 1.361 12 residues pruned to eliminate duplicates Z: 62 43.950 2.057 0.869 0.551 0.967 0.492 CB 1.440 62 residues pruned to eliminate duplicates Z: 6 3.654 1.444 0.307 0.584 0.800 0.600 CA 0.999 6 residues pruned to eliminate duplicates Z: 8 13.943 1.923 0.895 0.591 1.000 0.714 CA 1.325 7 residues pruned to eliminate duplicates Z: 9 17.789 2.085 0.398 0.912 1.000 0.625 CB 1.528 9 residues pruned to eliminate duplicates Z: 13 12.370 1.744 0.513 0.734 0.833 0.500 N 1.316 13 residues pruned to eliminate duplicates Z: 23 20.578 2.065 0.594 0.508 0.864 0.727 CA 1.531 24 residues pruned to eliminate duplicates Z: 15 22.647 1.872 0.718 0.925 1.000 0.857 CA 1.321 15 residues pruned to eliminate duplicates Z: 22 25.870 2.067 0.912 0.580 0.905 0.571 CB 1.461 22 residues pruned to eliminate duplicates Z: 24 28.148 2.111 0.768 0.510 0.957 0.565 CB 1.629 24 residues pruned to eliminate duplicates Z: 25 27.472 2.074 0.902 0.428 1.000 0.583 CB 1.532 25 residues pruned to eliminate duplicates Z: 13 17.882 2.083 0.392 0.743 0.917 0.917 CB 1.563 13 residues pruned to eliminate duplicates Z: 97 57.951 2.147 0.810 0.650 0.906 0.542 CB 1.461 97 residues pruned to eliminate duplicates Z: 124 62.936 2.120 0.799 0.573 0.935 0.545 CB 1.482 124 residues pruned to eliminate duplicates Z: 10 11.659 1.929 0.194 0.913 1.000 0.889 CB 1.195 10 residues pruned to eliminate duplicates Z: 52 42.303 2.160 0.886 0.443 0.961 0.529 CB 1.605 56 residues pruned to eliminate duplicates Z: 12 19.338 1.978 0.565 0.885 1.000 1.000 CB 1.360 12 residues pruned to eliminate duplicates Z: 15 27.729 2.058 0.778 0.843 1.000 0.714 CA 1.509 15 residues pruned to eliminate duplicates Z: 21 18.287 2.097 0.576 0.542 0.900 0.500 CB 1.319 21 residues pruned to eliminate duplicates Z: 54 35.538 2.152 0.676 0.599 0.887 0.509 CB 1.389 54 residues pruned to eliminate duplicates Z: 38 36.536 2.059 0.789 0.644 0.946 0.514 CB 1.506 38 residues pruned to eliminate duplicates Z: 18 10.812 1.755 0.529 0.377 0.824 0.353 CB 1.353 21 residues pruned to eliminate duplicates Z: 8 9.840 1.993 0.458 0.351 1.000 0.714 CB 1.503 Z: 17 13.465 1.951 0.633 0.329 0.812 0.500 CA 1.568 24 residues pruned to eliminate duplicates Z: 48 33.709 2.069 0.938 0.404 0.894 0.553 CB 1.518 48 residues pruned to eliminate duplicates Z: 15 23.034 2.049 1.020 0.932 1.000 0.929 CB 1.039 15 residues pruned to eliminate duplicates Z: 13 31.384 2.031 1.170 0.870 1.000 0.500 CB 1.501 14 residues pruned to eliminate duplicates Z: 7 3.547 1.326 0.048 0.619 1.000 0.333 CB 0.931 Z: 14 17.324 2.077 0.626 0.901 1.000 0.538 CB 1.015 14 residues pruned to eliminate duplicates Z: 21 17.943 2.031 0.610 0.440 0.900 0.500 CA 1.451 21 residues pruned to eliminate duplicates Z: 6 10.326 1.866 0.749 0.827 1.000 1.000 CA 1.066 Z: 8 6.021 2.070 0.738 0.434 0.571 0.429 CA 1.185 8 residues pruned to eliminate duplicates Z: 10 24.653 2.009 0.980 0.895 1.000 0.667 CB 1.481 10 residues pruned to eliminate duplicates Z: 34 27.056 1.993 0.624 0.571 0.909 0.727 CB 1.495 34 residues pruned to eliminate duplicates Z: 18 17.809 2.184 0.589 0.516 0.824 0.588 CA 1.487 18 residues pruned to eliminate duplicates Z: 17 23.481 1.958 0.900 0.831 0.875 0.438 CB 1.354 17 residues pruned to eliminate duplicates Z: 12 18.937 1.998 0.589 0.877 1.000 0.909 CA 1.306 12 residues pruned to eliminate duplicates Z: 7 5.350 1.740 0.444 0.605 0.833 0.500 CB 0.945 7 residues pruned to eliminate duplicates Z: 21 14.749 1.867 0.498 0.523 0.850 0.500 CB 1.356 21 residues pruned to eliminate duplicates Z: 30 20.908 2.072 0.685 0.349 0.828 0.483 CA 1.583 30 residues pruned to eliminate duplicates Z: 10 16.815 2.011 0.413 0.891 1.000 0.889 CB 1.418 10 residues pruned to eliminate duplicates Z: 8 6.573 1.776 0.509 0.723 0.857 0.714 CB 0.884 8 residues pruned to eliminate duplicates Z: 24 26.021 2.133 0.954 0.420 0.913 0.696 CA 1.550 24 residues pruned to eliminate duplicates Z: 113 55.968 2.105 0.811 0.582 0.893 0.571 CB 1.437 113 residues pruned to eliminate duplicates Z: 14 11.794 1.795 0.220 0.687 1.000 0.538 CB 1.259 14 residues pruned to eliminate duplicates Z: 12 20.966 1.949 0.722 0.914 1.000 0.909 CA 1.332 12 residues pruned to eliminate duplicates Z: 46 35.640 2.122 0.873 0.419 0.933 0.600 CB 1.558 46 residues pruned to eliminate duplicates Z: 6 2.086 1.429 0.338 0.520 0.600 0.400 CB 0.797 Z: 9 7.864 1.918 0.511 0.311 0.750 0.500 N 1.577 8 residues pruned to eliminate duplicates Z: 6 3.625 1.589 0.411 0.407 0.600 0.400 CA 1.329 6 residues pruned to eliminate duplicates Z: 10 17.491 2.016 0.484 0.899 1.000 0.889 CB 1.394 16 residues pruned to eliminate duplicates Z: 10 13.785 1.983 0.132 0.866 1.000 0.778 CA 1.498 10 residues pruned to eliminate duplicates Z: 14 16.830 2.020 0.907 0.858 0.923 0.308 CB 0.966 14 residues pruned to eliminate duplicates Z: 23 19.380 1.928 0.613 0.526 0.955 0.455 CB 1.357 23 residues pruned to eliminate duplicates Z: 24 18.782 1.996 0.514 0.413 0.913 0.478 CB 1.554 24 residues pruned to eliminate duplicates Z: 11 19.714 1.893 0.749 0.890 1.000 0.700 CA 1.355 11 residues pruned to eliminate duplicates Z: 13 14.593 1.707 0.445 0.903 1.000 0.833 CB 1.217 13 residues pruned to eliminate duplicates Z: 26 13.169 1.770 0.216 0.590 0.960 0.800 CB 1.170 25 residues pruned to eliminate duplicates Z: 6 5.821 1.620 0.399 0.579 0.800 0.600 O 1.332 10 residues pruned to eliminate duplicates Z: 11 27.459 2.026 1.481 0.906 0.900 0.200 CB 1.365 11 residues pruned to eliminate duplicates Z: 13 16.308 1.887 0.436 0.868 1.000 0.833 CB 1.270 13 residues pruned to eliminate duplicates Z: 82 49.440 2.084 0.829 0.666 0.877 0.630 CB 1.410 82 residues pruned to eliminate duplicates Z: 6 6.440 1.672 1.042 0.506 0.800 0.600 O 1.048 Z: 21 23.790 2.012 0.795 0.553 0.950 0.550 CB 1.473 21 residues pruned to eliminate duplicates Z: 10 19.765 1.914 0.850 0.906 1.000 1.000 CA 1.323 10 residues pruned to eliminate duplicates Z: 27 17.308 1.979 0.700 0.330 0.846 0.538 CB 1.437 27 residues pruned to eliminate duplicates Z: 13 11.854 1.928 0.327 0.397 1.000 0.667 CB 1.491 13 residues pruned to eliminate duplicates Z: 6 3.774 1.539 0.479 0.558 1.000 0.800 CB 0.701 6 residues pruned to eliminate duplicates Z: 23 27.316 2.026 0.778 0.567 0.955 0.636 CB 1.587 23 residues pruned to eliminate duplicates Z: 12 6.148 1.611 0.759 0.298 0.727 0.545 CB 1.127 10 residues pruned to eliminate duplicates Z: 12 23.236 2.018 1.187 0.878 0.909 0.818 CA 1.267 12 residues pruned to eliminate duplicates Z: 12 13.301 1.977 0.684 0.894 0.818 0.727 CB 1.056 12 residues pruned to eliminate duplicates Z: 43 30.750 2.043 0.757 0.568 0.857 0.690 CA 1.445 43 residues pruned to eliminate duplicates Z: 6 7.638 1.785 0.446 0.598 0.800 0.800 CB 1.506 6 residues pruned to eliminate duplicates Z: 13 16.028 1.716 0.524 0.883 1.000 0.917 CA 1.280 13 residues pruned to eliminate duplicates Z: 12 18.546 2.241 0.904 0.918 1.000 0.636 CB 0.924 12 residues pruned to eliminate duplicates Z: 7 3.065 1.201 0.644 0.402 1.000 0.500 N 0.703 Z: 6 3.567 1.683 0.333 0.640 1.000 0.800 CB 0.623 Z: 32 26.044 2.127 0.804 0.390 0.903 0.645 CA 1.516 32 residues pruned to eliminate duplicates Z: 10 19.753 1.978 0.770 0.814 1.000 0.667 CA 1.431 10 residues pruned to eliminate duplicates Z: 36 30.803 2.013 0.864 0.547 0.943 0.486 CB 1.404 32 residues pruned to eliminate duplicates Z: 15 18.121 1.626 1.005 0.860 0.929 0.714 CB 1.176 15 residues pruned to eliminate duplicates Z: 16 15.640 1.862 0.895 0.469 0.933 0.600 CB 1.266 16 residues pruned to eliminate duplicates Z: 7 15.941 1.926 0.666 0.883 1.000 0.833 CA 1.467 7 residues pruned to eliminate duplicates Z: 18 19.247 1.886 0.953 0.848 0.882 0.588 CB 1.065 18 residues pruned to eliminate duplicates Z: 11 15.111 1.961 0.878 0.818 0.800 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 52 44.992 2.128 0.832 0.710 0.961 0.667 CB 1.391 52 residues pruned to eliminate duplicates Z: 6 3.192 1.493 -0.009 0.385 0.800 0.600 N 1.363 5 residues pruned to eliminate duplicates Z: 16 8.525 1.754 0.568 0.383 0.800 0.533 CB 1.133 16 residues pruned to eliminate duplicates Z: 36 22.028 1.900 0.504 0.553 0.943 0.657 CB 1.313 37 residues pruned to eliminate duplicates Z: 12 19.348 1.851 0.817 0.890 1.000 0.545 CB 1.248 12 residues pruned to eliminate duplicates Z: 6 5.909 1.590 0.097 0.819 1.000 0.800 N 1.148 6 residues pruned to eliminate duplicates Z: 7 2.771 1.651 -0.221 0.662 1.000 0.833 CB 0.757 Z: 55 33.546 2.091 0.809 0.398 0.870 0.630 CB 1.544 55 residues pruned to eliminate duplicates Z: 11 19.158 1.815 0.911 0.863 1.000 0.500 N 1.281 11 residues pruned to eliminate duplicates Z: 14 23.249 2.038 0.848 0.930 0.923 0.692 CB 1.297 14 residues pruned to eliminate duplicates 7 1.993 1.179 0.164 0.395 0.833 0.500 CB 0.794 ? Z: 7 3.508 1.568 0.070 0.404 0.833 0.500 CA 1.133 Z: 13 17.532 1.839 0.417 0.904 1.000 1.000 CB 1.383 13 residues pruned to eliminate duplicates Z: 7 2.680 1.240 0.354 0.333 0.833 0.500 CB 0.938 Z: 88 51.205 2.100 0.795 0.542 0.908 0.529 CB 1.539 88 residues pruned to eliminate duplicates Z: 7 3.809 1.646 0.497 0.297 0.833 0.500 CB 0.950 Z: 88 52.006 2.156 0.727 0.629 0.908 0.678 CB 1.460 88 residues pruned to eliminate duplicates Z: 24 28.010 2.129 1.028 0.444 0.957 0.565 CB 1.497 24 residues pruned to eliminate duplicates Z: 6 6.231 1.838 0.219 0.652 0.800 0.800 N 1.351 Z: 13 11.727 1.892 0.727 0.444 0.917 0.500 CB 1.198 13 residues pruned to eliminate duplicates Z: 14 16.482 1.649 0.675 0.862 1.000 0.846 CB 1.215 14 residues pruned to eliminate duplicates Z: 16 16.521 1.744 0.522 0.859 0.933 0.733 CA 1.267 16 residues pruned to eliminate duplicates Z: 14 26.593 2.053 0.936 0.941 0.923 0.846 CB 1.395 14 residues pruned to eliminate duplicates Z: 12 15.977 1.847 0.460 0.905 1.000 0.818 CA 1.271 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 21.749 2.212 0.591 0.754 0.909 0.727 CA 1.634 15 residues pruned to eliminate duplicates Z: 10 19.275 2.293 0.584 0.894 0.889 0.667 CA 1.427 11 residues pruned to eliminate duplicates Z: 12 18.915 2.059 0.444 0.878 1.000 0.818 CA 1.392 12 residues pruned to eliminate duplicates Z: 34 20.908 2.086 0.558 0.453 0.818 0.545 CB 1.438 33 residues pruned to eliminate duplicates Z: 9 21.911 2.259 0.859 0.897 0.875 0.750 CA 1.509 9 residues pruned to eliminate duplicates Z: 35 22.697 2.093 0.564 0.472 0.824 0.588 CB 1.485 35 residues pruned to eliminate duplicates Z: 12 14.765 2.099 0.701 0.663 0.727 0.636 CB 1.474 12 residues pruned to eliminate duplicates Z: 12 19.610 2.098 0.814 0.669 0.909 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 34 20.962 2.093 0.429 0.518 0.848 0.545 CB 1.411 34 residues pruned to eliminate duplicates Z: 12 19.056 2.191 0.551 0.746 0.818 0.636 CA 1.659 12 residues pruned to eliminate duplicates Z: 12 15.893 2.113 0.641 0.660 0.818 0.636 CB 1.456 12 residues pruned to eliminate duplicates Z: 8 4.700 1.946 0.253 0.500 0.714 0.429 CB 1.019 8 residues pruned to eliminate duplicates Z: 27 15.530 1.913 0.468 0.448 0.885 0.615 CB 1.294 27 residues pruned to eliminate duplicates Z: 23 17.938 2.016 0.482 0.501 0.955 0.545 CB 1.340 23 residues pruned to eliminate duplicates Z: 20 16.032 2.065 0.693 0.501 0.789 0.526 CB 1.330 20 residues pruned to eliminate duplicates Z: 20 20.169 2.127 0.579 0.527 0.895 0.737 CB 1.499 20 residues pruned to eliminate duplicates Z: 14 20.633 2.200 0.500 0.556 1.000 0.462 CB 1.642 14 residues pruned to eliminate duplicates Z: 27 17.596 1.889 0.564 0.422 0.808 0.538 CB 1.568 27 residues pruned to eliminate duplicates Z: 21 20.713 2.112 0.536 0.502 0.950 0.650 CB 1.500 21 residues pruned to eliminate duplicates Z: 21 18.509 2.047 0.430 0.500 0.950 0.750 CB 1.489 21 residues pruned to eliminate duplicates Z: 21 15.266 2.069 0.363 0.458 0.850 0.500 CB 1.486 21 residues pruned to eliminate duplicates Z: 21 19.300 2.061 0.409 0.559 0.950 0.650 CB 1.476 21 residues pruned to eliminate duplicates Z: 23 25.928 2.097 0.710 0.506 1.000 0.545 CB 1.533 23 residues pruned to eliminate duplicates Z: 31 25.713 2.004 0.565 0.537 0.967 0.633 CA 1.493 31 residues pruned to eliminate duplicates Z: 23 17.909 2.034 0.525 0.502 0.818 0.636 CB 1.502 23 residues pruned to eliminate duplicates Z: 36 24.480 2.019 0.350 0.565 0.971 0.714 CB 1.468 36 residues pruned to eliminate duplicates Z: 23 19.773 2.083 0.421 0.518 0.955 0.636 CB 1.466 23 residues pruned to eliminate duplicates Z: 37 24.559 1.993 0.390 0.516 0.944 0.694 CA 1.539 37 residues pruned to eliminate duplicates Z: 25 16.173 2.035 0.393 0.434 0.833 0.625 CB 1.495 25 residues pruned to eliminate duplicates Z: 29 23.990 2.140 0.427 0.556 0.929 0.679 CA 1.515 29 residues pruned to eliminate duplicates Z: 23 24.957 2.138 0.701 0.520 0.909 0.682 CB 1.579 23 residues pruned to eliminate duplicates Z: 55 30.095 2.039 0.395 0.565 0.907 0.611 CB 1.490 55 residues pruned to eliminate duplicates Z: 49 26.082 1.996 0.322 0.530 0.958 0.646 CB 1.445 49 residues pruned to eliminate duplicates Z: 55 26.751 2.016 0.529 0.468 0.870 0.630 CB 1.401 55 residues pruned to eliminate duplicates Z: 34 29.811 1.986 0.706 0.607 0.909 0.545 CB 1.522 34 residues pruned to eliminate duplicates Z: 32 21.602 1.951 0.598 0.490 0.871 0.581 CB 1.444 32 residues pruned to eliminate duplicates Z: 34 27.618 1.999 0.695 0.557 0.879 0.727 CB 1.527 34 residues pruned to eliminate duplicates Z: 30 27.070 2.037 0.663 0.600 0.897 0.621 CB 1.504 30 residues pruned to eliminate duplicates Z: 34 27.275 2.000 0.610 0.566 0.939 0.667 CB 1.473 34 residues pruned to eliminate duplicates Z: 33 30.273 2.052 0.750 0.570 0.906 0.531 CB 1.537 33 residues pruned to eliminate duplicates Z: 20 27.970 2.077 1.055 0.595 0.895 0.579 CA 1.534 20 residues pruned to eliminate duplicates Z: 29 30.237 2.067 0.892 0.626 0.893 0.643 CB 1.454 29 residues pruned to eliminate duplicates Z: 53 35.494 2.064 0.717 0.539 0.904 0.635 CB 1.479 53 residues pruned to eliminate duplicates Z: 32 31.719 2.056 0.666 0.614 0.968 0.548 CB 1.543 32 residues pruned to eliminate duplicates Z: 31 28.744 2.039 0.743 0.607 0.933 0.600 CB 1.430 31 residues pruned to eliminate duplicates Z: 30 25.622 2.054 0.652 0.484 0.897 0.621 CB 1.589 30 residues pruned to eliminate duplicates Z: 32 32.598 2.056 0.796 0.593 0.968 0.613 CB 1.500 32 residues pruned to eliminate duplicates Z: 33 26.430 2.025 0.511 0.593 0.938 0.625 CB 1.491 33 residues pruned to eliminate duplicates Z: 29 25.167 2.100 0.685 0.468 0.893 0.536 CB 1.556 29 residues pruned to eliminate duplicates Z: 29 25.892 2.097 0.663 0.492 0.893 0.571 CB 1.584 29 residues pruned to eliminate duplicates Z: 38 28.559 1.982 0.654 0.522 0.946 0.568 CB 1.482 38 residues pruned to eliminate duplicates Z: 33 31.697 2.019 0.792 0.586 0.938 0.562 CA 1.521 33 residues pruned to eliminate duplicates Z: 36 24.708 1.926 0.597 0.566 0.914 0.571 CB 1.392 36 residues pruned to eliminate duplicates Z: 33 29.279 2.035 0.654 0.580 0.969 0.594 CB 1.469 33 residues pruned to eliminate duplicates Z: 9 20.163 1.938 0.744 0.892 1.000 0.875 CB 1.515 9 residues pruned to eliminate duplicates Z: 34 29.586 2.003 0.805 0.579 0.939 0.515 CB 1.405 34 residues pruned to eliminate duplicates Z: 11 18.406 1.948 0.777 0.802 0.900 0.700 CB 1.435 11 residues pruned to eliminate duplicates Z: 14 13.641 1.758 0.778 0.642 0.923 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 9 21.422 1.922 0.897 0.899 1.000 0.875 CB 1.485 9 residues pruned to eliminate duplicates Z: 33 30.629 2.033 0.759 0.592 0.938 0.656 CB 1.479 33 residues pruned to eliminate duplicates Z: 53 35.946 2.067 0.730 0.534 0.904 0.538 CB 1.492 53 residues pruned to eliminate duplicates Z: 37 26.119 1.934 0.743 0.589 0.889 0.556 CB 1.334 37 residues pruned to eliminate duplicates Z: 12 16.949 1.747 0.623 0.874 1.000 0.727 CB 1.312 12 residues pruned to eliminate duplicates Z: 136 64.378 2.139 0.888 0.558 0.889 0.563 CB 1.460 136 residues pruned to eliminate duplicates Z: 10 9.927 1.884 0.556 0.467 1.000 0.444 CB 1.168 10 residues pruned to eliminate duplicates Z: 10 8.884 1.557 0.635 0.612 1.000 0.889 CB 1.046 10 residues pruned to eliminate duplicates Z: 24 33.033 2.120 0.987 0.598 1.000 0.696 CA 1.489 24 residues pruned to eliminate duplicates Z: 125 63.367 2.160 0.811 0.573 0.911 0.605 CB 1.488 125 residues pruned to eliminate duplicates Z: 23 29.458 2.143 0.903 0.593 0.955 0.636 CA 1.476 23 residues pruned to eliminate duplicates Z: 25 28.381 2.129 0.943 0.548 0.958 0.625 CA 1.395 25 residues pruned to eliminate duplicates Z: 136 64.406 2.132 0.810 0.574 0.919 0.630 CB 1.455 136 residues pruned to eliminate duplicates Z: 19 29.880 2.229 0.999 0.575 0.944 0.722 CA 1.557 19 residues pruned to eliminate duplicates Z: 84 56.408 2.166 0.833 0.677 0.940 0.651 CB 1.410 84 residues pruned to eliminate duplicates Z: 136 67.120 2.168 0.814 0.564 0.926 0.607 CB 1.491 136 residues pruned to eliminate duplicates Z: 39 36.947 2.143 0.652 0.653 0.947 0.632 CA 1.550 39 residues pruned to eliminate duplicates Z: 26 27.418 2.216 0.799 0.602 0.880 0.640 CA 1.418 26 residues pruned to eliminate duplicates Z: 93 50.630 2.110 0.817 0.614 0.891 0.630 CB 1.387 93 residues pruned to eliminate duplicates Z: 81 55.884 2.183 0.883 0.691 0.900 0.625 CB 1.418 81 residues pruned to eliminate duplicates Z: 82 54.083 2.170 0.796 0.661 0.926 0.617 CB 1.434 82 residues pruned to eliminate duplicates Z: 23 28.751 2.191 0.970 0.557 0.955 0.727 CB 1.408 23 residues pruned to eliminate duplicates Z: 82 54.359 2.173 0.819 0.689 0.914 0.568 CB 1.407 82 residues pruned to eliminate duplicates Z: 127 65.437 2.143 0.871 0.585 0.913 0.651 CB 1.468 127 residues pruned to eliminate duplicates Z: 83 58.859 2.181 0.843 0.677 0.976 0.634 CB 1.408 83 residues pruned to eliminate duplicates Z: 85 49.226 2.144 0.734 0.643 0.905 0.571 CB 1.396 85 residues pruned to eliminate duplicates Z: 54 48.790 2.162 0.917 0.688 0.943 0.547 CB 1.442 54 residues pruned to eliminate duplicates Z: 85 48.726 2.144 0.755 0.642 0.905 0.667 CB 1.367 85 residues pruned to eliminate duplicates Z: 134 67.064 2.153 0.800 0.568 0.955 0.632 CB 1.472 134 residues pruned to eliminate duplicates Z: 136 62.873 2.152 0.783 0.568 0.919 0.585 CB 1.438 136 residues pruned to eliminate duplicates Z: 116 55.729 2.150 0.777 0.560 0.887 0.609 CB 1.447 116 residues pruned to eliminate duplicates Z: 82 51.813 2.155 0.793 0.657 0.901 0.568 CB 1.429 82 residues pruned to eliminate duplicates Z: 81 55.887 2.185 0.822 0.696 0.938 0.613 CB 1.399 81 residues pruned to eliminate duplicates Z: 81 54.934 2.189 0.756 0.696 0.938 0.600 CB 1.425 81 residues pruned to eliminate duplicates Z: 81 59.660 2.203 0.876 0.688 0.950 0.650 CB 1.431 83 residues pruned to eliminate duplicates Z: 14 34.295 2.300 0.709 0.885 1.000 0.769 CA 1.747 14 residues pruned to eliminate duplicates Z: 84 51.846 2.151 0.806 0.678 0.904 0.614 CB 1.376 84 residues pruned to eliminate duplicates Z: 80 51.576 2.139 0.852 0.624 0.937 0.570 CB 1.391 80 residues pruned to eliminate duplicates Z: 83 49.360 2.158 0.680 0.668 0.915 0.598 CB 1.407 83 residues pruned to eliminate duplicates Z: 59 47.092 2.206 0.837 0.621 0.914 0.638 CB 1.489 59 residues pruned to eliminate duplicates Z: 69 42.555 2.091 0.725 0.665 0.912 0.441 CB 1.347 69 residues pruned to eliminate duplicates Z: 128 62.521 2.153 0.813 0.577 0.898 0.598 CB 1.470 128 residues pruned to eliminate duplicates Z: 37 39.373 2.209 0.759 0.667 0.972 0.528 CB 1.489 37 residues pruned to eliminate duplicates Z: 82 47.580 2.126 0.824 0.643 0.877 0.531 CB 1.360 82 residues pruned to eliminate duplicates Z: 64 43.558 2.141 0.797 0.685 0.905 0.413 CB 1.329 64 residues pruned to eliminate duplicates Z: 62 47.233 2.168 0.831 0.684 0.934 0.557 CB 1.376 62 residues pruned to eliminate duplicates Z: 82 50.395 2.151 0.811 0.625 0.914 0.543 CB 1.399 82 residues pruned to eliminate duplicates Z: 47 31.575 2.053 0.835 0.701 0.870 0.609 CB 1.183 47 residues pruned to eliminate duplicates Z: 82 53.807 2.174 0.821 0.687 0.914 0.617 CB 1.393 82 residues pruned to eliminate duplicates Z: 85 56.717 2.165 0.820 0.673 0.952 0.643 CB 1.406 82 residues pruned to eliminate duplicates Z: 16 14.327 2.031 0.954 0.900 0.867 0.800 CB 0.768 16 residues pruned to eliminate duplicates Z: 125 58.022 2.140 0.774 0.537 0.895 0.540 CB 1.479 125 residues pruned to eliminate duplicates Z: 65 45.030 2.109 0.810 0.664 0.922 0.562 CB 1.375 65 residues pruned to eliminate duplicates Z: 58 35.183 1.986 0.845 0.609 0.912 0.579 CB 1.257 58 residues pruned to eliminate duplicates Z: 47 35.398 2.080 0.835 0.711 0.913 0.652 CB 1.237 47 residues pruned to eliminate duplicates Z: 69 42.098 2.117 0.658 0.663 0.912 0.632 CB 1.372 69 residues pruned to eliminate duplicates Z: 62 47.044 2.175 0.775 0.705 0.902 0.656 CB 1.437 62 residues pruned to eliminate duplicates Z: 115 57.350 2.161 0.825 0.555 0.877 0.553 CB 1.471 115 residues pruned to eliminate duplicates Z: 23 22.742 2.091 1.078 0.651 0.909 0.500 CB 1.066 23 residues pruned to eliminate duplicates Z: 85 52.019 2.158 0.809 0.666 0.893 0.619 CB 1.397 85 residues pruned to eliminate duplicates Z: 77 49.236 2.167 0.784 0.625 0.921 0.566 CB 1.410 77 residues pruned to eliminate duplicates Z: 83 52.566 2.176 0.792 0.652 0.927 0.622 CB 1.395 83 residues pruned to eliminate duplicates Z: 82 54.931 2.165 0.748 0.686 0.938 0.630 CB 1.450 82 residues pruned to eliminate duplicates Z: 103 53.090 2.137 0.730 0.569 0.902 0.588 CB 1.475 103 residues pruned to eliminate duplicates Z: 46 35.968 2.121 0.804 0.692 0.911 0.667 CB 1.290 46 residues pruned to eliminate duplicates Z: 87 51.550 2.169 0.790 0.616 0.895 0.663 CB 1.433 87 residues pruned to eliminate duplicates Z: 70 42.010 2.073 0.823 0.608 0.884 0.594 CB 1.367 70 residues pruned to eliminate duplicates Z: 116 55.729 2.132 0.749 0.564 0.904 0.557 CB 1.449 116 residues pruned to eliminate duplicates Z: 54 45.849 2.161 0.802 0.698 0.962 0.660 CB 1.403 54 residues pruned to eliminate duplicates Z: 76 54.670 2.166 0.785 0.645 0.960 0.587 CB 1.485 76 residues pruned to eliminate duplicates Z: 83 52.605 2.158 0.811 0.676 0.927 0.683 CB 1.364 83 residues pruned to eliminate duplicates Z: 71 46.461 2.103 0.795 0.606 0.914 0.629 CB 1.455 71 residues pruned to eliminate duplicates Z: 81 57.508 2.188 0.825 0.673 0.950 0.688 CB 1.446 81 residues pruned to eliminate duplicates Z: 116 56.494 2.147 0.772 0.549 0.913 0.652 CB 1.446 116 residues pruned to eliminate duplicates Z: 18 10.865 1.933 0.298 0.568 0.882 0.588 CB 1.115 18 residues pruned to eliminate duplicates Z: 68 37.760 2.112 0.722 0.460 0.910 0.582 CB 1.450 66 residues pruned to eliminate duplicates Z: 11 10.048 2.006 0.137 0.801 0.800 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 11 12.277 1.924 0.344 0.641 1.000 0.500 CB 1.315 11 residues pruned to eliminate duplicates Z: 10 11.517 1.983 0.108 0.694 1.000 0.778 CB 1.463 10 residues pruned to eliminate duplicates Z: 9 18.730 2.092 0.498 0.902 1.000 0.625 CB 1.508 9 residues pruned to eliminate duplicates Z: 31 27.743 2.058 0.570 0.575 0.967 0.700 CB 1.508 31 residues pruned to eliminate duplicates Z: 46 36.996 2.106 0.860 0.694 0.933 0.733 CB 1.264 46 residues pruned to eliminate duplicates Z: 104 60.108 2.159 0.773 0.643 0.942 0.612 CB 1.437 104 residues pruned to eliminate duplicates Z: 62 39.742 2.121 0.766 0.461 0.918 0.541 CB 1.540 62 residues pruned to eliminate duplicates Z: 10 13.131 2.066 0.310 0.791 0.889 0.667 CB 1.410 10 residues pruned to eliminate duplicates Z: 64 35.829 2.099 0.763 0.432 0.873 0.587 CB 1.499 64 residues pruned to eliminate duplicates Z: 30 29.348 2.120 0.662 0.629 0.897 0.586 CB 1.529 30 residues pruned to eliminate duplicates Z: 70 36.647 2.077 0.725 0.473 0.870 0.580 CB 1.456 70 residues pruned to eliminate duplicates Z: 49 36.279 2.168 0.834 0.444 0.875 0.583 CB 1.596 49 residues pruned to eliminate duplicates Z: 55 31.984 2.103 0.844 0.399 0.870 0.556 CB 1.434 55 residues pruned to eliminate duplicates Z: 8 9.461 1.643 1.271 0.473 0.857 0.286 CA 1.148 8 residues pruned to eliminate duplicates Z: 64 36.935 2.133 0.774 0.451 0.857 0.571 CB 1.508 64 residues pruned to eliminate duplicates Z: 39 25.559 2.048 0.599 0.587 0.895 0.632 CB 1.301 39 residues pruned to eliminate duplicates Z: 125 52.051 2.122 0.761 0.519 0.855 0.613 CB 1.436 125 residues pruned to eliminate duplicates Z: 80 46.185 2.133 0.769 0.572 0.899 0.557 CB 1.429 80 residues pruned to eliminate duplicates Z: 62 40.446 2.142 0.815 0.457 0.918 0.639 CB 1.516 62 residues pruned to eliminate duplicates Z: 53 35.693 2.135 0.759 0.422 0.904 0.519 CB 1.580 53 residues pruned to eliminate duplicates Z: 32 23.993 2.096 0.702 0.553 0.839 0.548 CB 1.367 32 residues pruned to eliminate duplicates Z: 48 37.151 2.163 0.724 0.423 0.936 0.532 CB 1.682 48 residues pruned to eliminate duplicates Z: 32 28.822 2.105 0.631 0.566 0.903 0.645 CB 1.567 32 residues pruned to eliminate duplicates Z: 135 61.548 2.143 0.817 0.528 0.925 0.597 CB 1.436 135 residues pruned to eliminate duplicates Z: 63 36.787 2.082 0.760 0.395 0.903 0.548 CB 1.577 63 residues pruned to eliminate duplicates Z: 60 43.747 2.184 0.783 0.477 0.932 0.610 CB 1.607 60 residues pruned to eliminate duplicates Z: 53 37.762 2.144 0.924 0.411 0.865 0.558 CB 1.611 53 residues pruned to eliminate duplicates Z: 53 38.543 2.142 0.886 0.404 0.942 0.519 CB 1.554 53 residues pruned to eliminate duplicates Z: 113 54.159 2.166 0.735 0.520 0.902 0.607 CB 1.480 113 residues pruned to eliminate duplicates Z: 68 34.712 2.095 0.665 0.425 0.910 0.552 CB 1.444 68 residues pruned to eliminate duplicates Z: 51 39.454 2.179 0.906 0.414 0.900 0.540 CB 1.633 51 residues pruned to eliminate duplicates Z: 53 39.683 2.153 0.804 0.471 0.923 0.635 CB 1.581 53 residues pruned to eliminate duplicates Z: 32 25.164 2.131 0.807 0.357 0.903 0.548 CA 1.517 32 residues pruned to eliminate duplicates Z: 35 25.304 2.035 0.936 0.322 0.882 0.588 CA 1.518 35 residues pruned to eliminate duplicates Z: 33 25.164 2.104 0.802 0.368 0.875 0.562 CA 1.545 33 residues pruned to eliminate duplicates Z: 66 40.377 2.138 0.877 0.431 0.862 0.569 CB 1.556 65 residues pruned to eliminate duplicates Z: 6 3.099 1.830 0.963 0.100 0.800 0.200 CA 0.804 6 residues pruned to eliminate duplicates Z: 55 37.148 2.112 0.729 0.455 0.926 0.611 CB 1.566 55 residues pruned to eliminate duplicates Z: 54 36.654 2.138 0.782 0.408 0.925 0.547 CB 1.575 54 residues pruned to eliminate duplicates Z: 114 58.044 2.156 0.764 0.553 0.920 0.611 CB 1.481 114 residues pruned to eliminate duplicates Z: 58 34.382 2.110 0.819 0.373 0.895 0.561 CB 1.520 58 residues pruned to eliminate duplicates Z: 62 39.835 2.120 0.904 0.435 0.902 0.508 CB 1.500 62 residues pruned to eliminate duplicates Z: 55 36.093 2.124 0.829 0.410 0.889 0.519 CB 1.563 55 residues pruned to eliminate duplicates Z: 106 58.615 2.149 0.837 0.584 0.914 0.648 CB 1.463 106 residues pruned to eliminate duplicates Z: 69 41.199 2.121 0.860 0.470 0.882 0.574 CB 1.480 69 residues pruned to eliminate duplicates Z: 135 63.791 2.138 0.829 0.558 0.918 0.597 CB 1.451 135 residues pruned to eliminate duplicates Z: 63 39.407 2.122 0.796 0.449 0.903 0.548 CB 1.532 63 residues pruned to eliminate duplicates Z: 59 37.355 2.125 0.805 0.424 0.879 0.586 CB 1.574 59 residues pruned to eliminate duplicates Z: 32 26.375 2.153 0.842 0.379 0.903 0.548 CA 1.504 32 residues pruned to eliminate duplicates Z: 53 38.310 2.135 0.841 0.411 0.923 0.500 CB 1.606 53 residues pruned to eliminate duplicates Z: 32 29.062 2.155 0.854 0.391 0.935 0.710 CA 1.567 32 residues pruned to eliminate duplicates Z: 53 33.442 2.107 0.654 0.447 0.923 0.615 CB 1.521 53 residues pruned to eliminate duplicates Z: 63 39.660 2.149 0.796 0.453 0.887 0.532 CB 1.544 63 residues pruned to eliminate duplicates Z: 33 26.262 2.125 0.880 0.375 0.875 0.469 CB 1.518 33 residues pruned to eliminate duplicates Z: 56 37.810 2.121 0.861 0.410 0.927 0.545 CB 1.530 56 residues pruned to eliminate duplicates Z: 32 26.544 2.158 0.848 0.381 0.903 0.581 CA 1.503 32 residues pruned to eliminate duplicates Z: 33 27.834 2.119 0.896 0.378 0.906 0.531 CB 1.539 33 residues pruned to eliminate duplicates Z: 61 36.199 2.114 0.827 0.389 0.883 0.533 CB 1.541 61 residues pruned to eliminate duplicates Z: 10 2.997 1.680 0.604 0.166 0.556 0.000 CA 1.001 10 residues pruned to eliminate duplicates Z: 7 2.549 1.627 0.141 0.206 0.833 0.500 CB 0.953 7 residues pruned to eliminate duplicates Z: 7 3.551 1.878 0.326 0.085 0.833 0.500 CB 1.194 Z: 6 3.435 1.234 0.934 0.498 1.000 0.600 N 0.645 6 residues pruned to eliminate duplicates Z: 8 9.490 1.976 0.758 0.522 0.714 0.714 CA 1.415 8 residues pruned to eliminate duplicates Z: 7 10.872 2.050 0.922 0.536 0.833 0.667 CA 1.305 7 residues pruned to eliminate duplicates Z: 23 21.198 2.147 0.723 0.533 0.818 0.455 CA 1.445 25 residues pruned to eliminate duplicates Z: 6 6.092 1.806 0.895 0.791 0.600 0.600 N 1.028 6 residues pruned to eliminate duplicates Z: 16 26.757 2.186 0.753 0.544 1.000 0.533 CA 1.727 16 residues pruned to eliminate duplicates Z: 17 19.286 2.188 0.736 0.440 0.938 0.438 CA 1.439 17 residues pruned to eliminate duplicates Z: 18 23.858 2.141 1.049 0.491 0.882 0.529 CA 1.508 18 residues pruned to eliminate duplicates Z: 17 23.289 2.108 0.735 0.497 1.000 0.812 CB 1.597 17 residues pruned to eliminate duplicates Z: 17 24.192 2.174 0.926 0.510 0.875 0.625 CB 1.635 17 residues pruned to eliminate duplicates Z: 38 28.393 2.108 0.842 0.464 0.838 0.541 CB 1.489 38 residues pruned to eliminate duplicates Z: 17 22.982 2.203 0.799 0.528 0.875 0.812 CA 1.611 17 residues pruned to eliminate duplicates Z: 60 50.638 2.179 0.877 0.659 0.932 0.695 CB 1.492 60 residues pruned to eliminate duplicates Z: 15 22.514 2.109 1.066 0.580 0.929 0.357 CB 1.377 15 residues pruned to eliminate duplicates Z: 19 23.193 2.142 0.794 0.515 0.889 0.556 CB 1.577 19 residues pruned to eliminate duplicates Z: 18 25.590 2.144 0.835 0.483 1.000 0.706 CB 1.605 18 residues pruned to eliminate duplicates Z: 17 21.306 2.190 0.778 0.458 0.938 0.562 CB 1.523 17 residues pruned to eliminate duplicates Z: 23 25.306 2.139 0.747 0.521 0.864 0.500 CA 1.636 23 residues pruned to eliminate duplicates Z: 67 45.594 2.142 0.874 0.637 0.879 0.621 CB 1.399 67 residues pruned to eliminate duplicates Z: 62 44.490 2.117 0.831 0.646 0.869 0.525 CB 1.475 62 residues pruned to eliminate duplicates Z: 88 50.074 2.093 0.810 0.655 0.897 0.563 CB 1.368 88 residues pruned to eliminate duplicates Z: 106 56.311 2.118 0.754 0.625 0.895 0.533 CB 1.468 106 residues pruned to eliminate duplicates Z: 126 60.526 2.114 0.829 0.546 0.888 0.592 CB 1.508 126 residues pruned to eliminate duplicates Z: 15 11.044 1.957 0.526 0.570 0.786 0.286 CB 1.176 15 residues pruned to eliminate duplicates Z: 83 55.565 2.130 0.846 0.679 0.939 0.585 CB 1.411 83 residues pruned to eliminate duplicates Z: 112 59.886 2.094 0.907 0.586 0.928 0.541 CB 1.412 112 residues pruned to eliminate duplicates Z: 85 50.504 2.117 0.805 0.652 0.881 0.571 CB 1.422 85 residues pruned to eliminate duplicates Z: 126 62.124 2.110 0.817 0.555 0.936 0.568 CB 1.467 126 residues pruned to eliminate duplicates Z: 22 17.094 1.957 0.805 0.568 0.762 0.381 CB 1.297 22 residues pruned to eliminate duplicates Z: 58 48.342 2.181 0.827 0.624 0.947 0.579 CB 1.509 58 residues pruned to eliminate duplicates Z: 26 22.932 2.068 0.646 0.583 0.920 0.600 CB 1.353 26 residues pruned to eliminate duplicates Z: 68 43.697 2.079 0.904 0.679 0.896 0.597 CB 1.278 68 residues pruned to eliminate duplicates Z: 80 55.373 2.134 0.863 0.688 0.924 0.658 CB 1.428 80 residues pruned to eliminate duplicates Z: 85 56.976 2.118 0.923 0.677 0.940 0.524 CB 1.379 85 residues pruned to eliminate duplicates Z: 53 41.430 2.114 0.850 0.697 0.885 0.635 CB 1.388 53 residues pruned to eliminate duplicates Z: 39 37.290 2.146 0.909 0.648 0.895 0.737 CB 1.437 39 residues pruned to eliminate duplicates Z: 114 66.231 2.133 0.930 0.601 0.938 0.602 CB 1.465 114 residues pruned to eliminate duplicates Z: 103 56.474 2.107 0.857 0.611 0.863 0.657 CB 1.491 103 residues pruned to eliminate duplicates Z: 55 44.146 2.124 0.976 0.661 0.907 0.704 CB 1.359 55 residues pruned to eliminate duplicates Z: 57 40.631 2.093 0.891 0.642 0.911 0.625 CB 1.320 57 residues pruned to eliminate duplicates Z: 128 58.011 2.102 0.805 0.553 0.882 0.535 CB 1.461 128 residues pruned to eliminate duplicates Z: 126 60.386 2.113 0.840 0.573 0.896 0.616 CB 1.445 126 residues pruned to eliminate duplicates Z: 61 43.914 2.061 0.918 0.656 0.933 0.583 CB 1.330 61 residues pruned to eliminate duplicates Z: 80 56.234 2.130 0.882 0.687 0.924 0.646 CB 1.438 80 residues pruned to eliminate duplicates Z: 87 55.694 2.093 0.863 0.667 0.942 0.581 CB 1.402 87 residues pruned to eliminate duplicates Z: 33 39.074 2.180 1.002 0.697 0.938 0.656 CB 1.409 33 residues pruned to eliminate duplicates Z: 81 56.902 2.132 0.915 0.660 0.950 0.525 CB 1.414 81 residues pruned to eliminate duplicates Z: 61 46.732 2.130 0.854 0.627 0.883 0.583 CB 1.534 61 residues pruned to eliminate duplicates Z: 68 44.042 2.082 0.890 0.649 0.866 0.597 CB 1.375 68 residues pruned to eliminate duplicates Z: 69 57.116 2.131 0.924 0.680 0.956 0.632 CB 1.497 69 residues pruned to eliminate duplicates Z: 102 54.866 2.087 0.880 0.550 0.901 0.564 CB 1.471 102 residues pruned to eliminate duplicates Z: 114 63.073 2.122 0.868 0.589 0.929 0.593 CB 1.479 114 residues pruned to eliminate duplicates Z: 71 50.485 2.121 0.845 0.647 0.943 0.671 CB 1.426 71 residues pruned to eliminate duplicates Z: 94 57.946 2.122 0.892 0.647 0.935 0.570 CB 1.395 94 residues pruned to eliminate duplicates Z: 87 53.370 2.095 0.894 0.639 0.907 0.674 CB 1.403 87 residues pruned to eliminate duplicates Z: 111 64.200 2.135 0.919 0.597 0.936 0.636 CB 1.454 111 residues pruned to eliminate duplicates Z: 37 39.405 2.142 0.852 0.679 0.972 0.833 CA 1.444 37 residues pruned to eliminate duplicates Z: 66 42.327 2.112 0.758 0.582 0.892 0.677 CB 1.464 66 residues pruned to eliminate duplicates Z: 97 51.907 2.121 0.723 0.624 0.896 0.646 CB 1.440 97 residues pruned to eliminate duplicates Z: 83 51.268 2.108 0.791 0.633 0.915 0.573 CB 1.447 83 residues pruned to eliminate duplicates Z: 69 53.912 2.134 0.909 0.668 0.912 0.691 CB 1.508 69 residues pruned to eliminate duplicates Z: 87 56.431 2.130 0.865 0.659 0.919 0.640 CB 1.439 87 residues pruned to eliminate duplicates Z: 73 49.405 2.093 0.854 0.641 0.903 0.625 CB 1.457 73 residues pruned to eliminate duplicates Z: 99 57.610 2.131 0.875 0.562 0.918 0.582 CB 1.493 99 residues pruned to eliminate duplicates Z: 115 58.796 2.112 0.825 0.562 0.904 0.588 CB 1.488 115 residues pruned to eliminate duplicates Z: 116 59.820 2.105 0.820 0.585 0.913 0.591 CB 1.470 116 residues pruned to eliminate duplicates Z: 67 48.124 2.121 0.734 0.640 0.955 0.667 CB 1.481 67 residues pruned to eliminate duplicates Z: 63 51.756 2.115 0.883 0.728 0.952 0.710 CB 1.412 63 residues pruned to eliminate duplicates Z: 96 56.448 2.115 0.816 0.635 0.895 0.653 CB 1.484 96 residues pruned to eliminate duplicates Z: 125 64.306 2.120 0.822 0.571 0.935 0.556 CB 1.493 125 residues pruned to eliminate duplicates Z: 122 57.543 2.095 0.785 0.589 0.901 0.603 CB 1.426 122 residues pruned to eliminate duplicates Z: 122 65.039 2.139 0.871 0.584 0.901 0.587 CB 1.513 122 residues pruned to eliminate duplicates Z: 114 60.308 2.124 0.871 0.575 0.894 0.522 CB 1.485 114 residues pruned to eliminate duplicates Z: 33 30.031 2.047 0.820 0.648 0.906 0.562 CB 1.369 33 residues pruned to eliminate duplicates Z: 113 65.219 2.132 0.889 0.590 0.955 0.509 CB 1.469 113 residues pruned to eliminate duplicates Z: 21 28.454 2.016 1.026 0.695 0.900 0.850 CB 1.448 21 residues pruned to eliminate duplicates Z: 68 38.744 2.065 0.796 0.507 0.866 0.522 CB 1.464 68 residues pruned to eliminate duplicates Z: 88 51.333 2.076 0.868 0.648 0.897 0.563 CB 1.379 88 residues pruned to eliminate duplicates Z: 85 57.683 2.122 0.924 0.673 0.929 0.655 CB 1.416 85 residues pruned to eliminate duplicates Z: 98 60.055 2.135 0.873 0.573 0.928 0.536 CB 1.532 98 residues pruned to eliminate duplicates Z: 67 36.736 2.010 0.795 0.477 0.924 0.545 CB 1.388 67 residues pruned to eliminate duplicates Z: 32 33.027 2.082 0.783 0.652 0.968 0.548 CB 1.434 32 residues pruned to eliminate duplicates Z: 106 52.712 2.078 0.718 0.601 0.914 0.571 CB 1.432 106 residues pruned to eliminate duplicates Z: 114 62.191 2.118 0.818 0.607 0.938 0.628 CB 1.463 114 residues pruned to eliminate duplicates Z: 115 60.107 2.124 0.804 0.582 0.921 0.605 CB 1.475 115 residues pruned to eliminate duplicates Z: 86 58.362 2.108 0.827 0.672 0.941 0.600 CB 1.490 86 residues pruned to eliminate duplicates Z: 109 61.885 2.109 0.862 0.603 0.944 0.611 CB 1.456 109 residues pruned to eliminate duplicates Z: 52 34.595 2.106 0.769 0.472 0.882 0.451 CB 1.516 52 residues pruned to eliminate duplicates Z: 92 57.092 2.134 0.898 0.573 0.934 0.560 CB 1.474 92 residues pruned to eliminate duplicates Z: 85 57.222 2.111 0.814 0.674 0.940 0.655 CB 1.477 85 residues pruned to eliminate duplicates Z: 114 62.381 2.110 0.893 0.589 0.929 0.575 CB 1.452 114 residues pruned to eliminate duplicates Z: 64 38.322 2.061 0.682 0.500 0.952 0.540 CB 1.462 64 residues pruned to eliminate duplicates Z: 114 59.556 2.116 0.826 0.603 0.903 0.566 CB 1.456 114 residues pruned to eliminate duplicates Z: 59 38.922 2.072 0.892 0.528 0.914 0.552 CB 1.388 59 residues pruned to eliminate duplicates Z: 85 51.081 2.108 0.805 0.668 0.869 0.667 CB 1.443 85 residues pruned to eliminate duplicates Z: 56 39.853 2.089 0.845 0.496 0.927 0.491 CB 1.509 56 residues pruned to eliminate duplicates Z: 100 52.523 2.092 0.793 0.566 0.899 0.616 CB 1.468 100 residues pruned to eliminate duplicates Z: 86 54.418 2.124 0.795 0.660 0.929 0.659 CB 1.435 86 residues pruned to eliminate duplicates Z: 37 25.766 2.063 0.796 0.376 0.833 0.417 CB 1.588 37 residues pruned to eliminate duplicates Z: 115 62.358 2.118 0.872 0.582 0.930 0.535 CB 1.463 115 residues pruned to eliminate duplicates Z: 65 42.871 2.104 0.825 0.515 0.906 0.562 CB 1.518 65 residues pruned to eliminate duplicates Z: 98 54.722 2.129 0.843 0.565 0.876 0.588 CB 1.517 98 residues pruned to eliminate duplicates Z: 100 56.631 2.102 0.831 0.580 0.929 0.636 CB 1.473 100 residues pruned to eliminate duplicates Z: 50 35.979 2.121 0.762 0.447 0.959 0.510 CB 1.515 50 residues pruned to eliminate duplicates Z: 30 20.616 2.046 0.696 0.346 0.897 0.483 CB 1.454 30 residues pruned to eliminate duplicates Z: 117 58.455 2.092 0.805 0.572 0.931 0.595 CB 1.440 117 residues pruned to eliminate duplicates Z: 28 26.311 2.101 0.736 0.388 1.000 0.519 CB 1.564 28 residues pruned to eliminate duplicates Z: 33 28.382 2.097 0.793 0.397 0.938 0.562 CB 1.587 33 residues pruned to eliminate duplicates Z: 31 24.100 2.049 0.871 0.381 0.867 0.500 CA 1.502 31 residues pruned to eliminate duplicates Z: 61 43.224 2.093 0.830 0.520 0.950 0.467 CB 1.503 61 residues pruned to eliminate duplicates Z: 99 52.905 2.119 0.811 0.547 0.898 0.602 CB 1.481 99 residues pruned to eliminate duplicates Z: 115 60.841 2.119 0.769 0.598 0.930 0.667 CB 1.490 115 residues pruned to eliminate duplicates Z: 98 57.956 2.124 0.861 0.571 0.948 0.515 CB 1.465 98 residues pruned to eliminate duplicates Z: 63 41.484 2.036 0.887 0.510 0.919 0.548 CB 1.477 63 residues pruned to eliminate duplicates Z: 37 29.578 2.049 0.822 0.412 0.917 0.583 CA 1.579 37 residues pruned to eliminate duplicates Z: 32 22.003 1.993 0.753 0.357 0.871 0.484 CB 1.517 32 residues pruned to eliminate duplicates Z: 99 54.602 2.103 0.842 0.564 0.908 0.592 CB 1.473 99 residues pruned to eliminate duplicates Z: 28 28.821 2.123 0.842 0.412 1.000 0.407 CB 1.555 28 residues pruned to eliminate duplicates Z: 37 28.521 2.043 0.850 0.412 0.917 0.500 CB 1.505 37 residues pruned to eliminate duplicates Z: 99 61.123 2.117 0.875 0.598 0.959 0.633 CB 1.477 99 residues pruned to eliminate duplicates Z: 124 61.722 2.114 0.804 0.568 0.943 0.545 CB 1.448 124 residues pruned to eliminate duplicates Z: 36 32.532 2.102 0.858 0.429 0.943 0.486 CB 1.607 37 residues pruned to eliminate duplicates Z: 6 2.909 1.373 0.240 0.556 0.800 0.400 CA 0.905 6 residues pruned to eliminate duplicates Z: 52 38.131 2.094 0.875 0.456 0.922 0.490 CB 1.543 52 residues pruned to eliminate duplicates Z: 13 19.705 2.065 0.555 0.819 0.917 0.500 CA 1.465 13 residues pruned to eliminate duplicates Z: 17 17.620 2.035 0.646 0.543 1.000 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 15 17.313 2.007 0.733 0.593 0.857 0.571 CB 1.420 15 residues pruned to eliminate duplicates Z: 40 23.897 1.975 0.627 0.463 0.923 0.538 CB 1.339 40 residues pruned to eliminate duplicates Z: 12 25.521 2.206 0.869 0.731 1.000 0.636 CB 1.516 12 residues pruned to eliminate duplicates Z: 15 20.246 2.106 0.792 0.573 0.929 0.500 CB 1.439 15 residues pruned to eliminate duplicates Z: 14 21.646 2.125 0.776 0.622 1.000 0.692 CA 1.418 14 residues pruned to eliminate duplicates Z: 16 16.284 2.001 0.676 0.599 0.867 0.600 CB 1.316 16 residues pruned to eliminate duplicates Z: 26 16.333 1.896 0.610 0.495 0.880 0.600 CB 1.222 26 residues pruned to eliminate duplicates Z: 21 16.463 1.910 0.728 0.436 0.900 0.500 CB 1.324 21 residues pruned to eliminate duplicates Z: 28 16.775 1.933 0.506 0.440 0.889 0.481 CB 1.326 28 residues pruned to eliminate duplicates Z: 19 18.522 1.958 0.702 0.551 0.944 0.667 CB 1.320 19 residues pruned to eliminate duplicates Z: 25 17.843 1.954 0.596 0.474 0.917 0.500 CB 1.308 24 residues pruned to eliminate duplicates Z: 15 17.306 1.829 0.608 0.740 0.929 0.429 CA 1.366 15 residues pruned to eliminate duplicates Z: 24 20.906 2.019 0.676 0.455 0.913 0.478 CA 1.476 24 residues pruned to eliminate duplicates Z: 23 19.415 1.937 0.655 0.502 0.909 0.545 CB 1.417 23 residues pruned to eliminate duplicates Z: 22 22.622 2.026 0.738 0.530 0.905 0.619 CA 1.504 22 residues pruned to eliminate duplicates Z: 22 22.721 2.053 0.723 0.523 0.905 0.714 CA 1.514 22 residues pruned to eliminate duplicates Z: 21 18.686 1.986 0.656 0.522 0.850 0.650 CB 1.462 21 residues pruned to eliminate duplicates Z: 22 23.111 1.998 0.723 0.553 0.952 0.667 CB 1.461 22 residues pruned to eliminate duplicates Z: 21 27.557 2.054 0.871 0.550 1.000 0.700 CB 1.528 21 residues pruned to eliminate duplicates Z: 43 25.419 1.937 0.558 0.535 0.929 0.595 CB 1.353 43 residues pruned to eliminate duplicates Z: 22 26.858 2.077 0.811 0.542 0.952 0.619 CA 1.571 22 residues pruned to eliminate duplicates Z: 25 24.248 1.996 0.725 0.567 0.958 0.708 CA 1.405 25 residues pruned to eliminate duplicates Z: 18 18.316 2.013 0.635 0.522 0.882 0.706 CA 1.496 18 residues pruned to eliminate duplicates Z: 25 22.480 1.994 0.593 0.564 0.917 0.750 CA 1.481 25 residues pruned to eliminate duplicates Z: 25 21.949 2.066 0.519 0.533 0.917 0.792 CA 1.507 25 residues pruned to eliminate duplicates Z: 24 22.310 1.992 0.740 0.534 0.957 0.739 CA 1.357 24 residues pruned to eliminate duplicates Z: 25 21.983 2.018 0.518 0.545 0.958 0.583 CB 1.462 25 residues pruned to eliminate duplicates Z: 21 12.709 1.850 0.306 0.543 0.900 0.650 CB 1.253 21 residues pruned to eliminate duplicates Z: 28 17.884 1.954 0.397 0.499 0.926 0.519 CB 1.364 28 residues pruned to eliminate duplicates Z: 61 24.417 1.854 0.467 0.519 0.900 0.617 CB 1.264 61 residues pruned to eliminate duplicates Z: 14 18.568 1.968 0.591 0.710 0.923 0.692 CB 1.473 14 residues pruned to eliminate duplicates Z: 14 13.122 1.890 0.581 0.632 0.769 0.462 CB 1.399 14 residues pruned to eliminate duplicates Z: 16 12.640 1.832 0.530 0.590 0.800 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 15 13.704 1.858 0.472 0.577 0.857 0.357 N 1.450 15 residues pruned to eliminate duplicates Z: 21 18.532 1.942 0.485 0.592 0.950 0.550 CB 1.385 21 residues pruned to eliminate duplicates Z: 38 24.232 1.930 0.489 0.634 0.946 0.703 CB 1.293 38 residues pruned to eliminate duplicates Z: 11 12.978 2.081 0.271 0.727 0.900 0.800 CB 1.406 11 residues pruned to eliminate duplicates Z: 44 27.283 1.953 0.509 0.567 0.930 0.698 CB 1.422 44 residues pruned to eliminate duplicates Z: 38 22.018 1.941 0.322 0.596 0.973 0.703 CB 1.323 38 residues pruned to eliminate duplicates Z: 42 20.455 1.862 0.381 0.574 0.951 0.732 CB 1.216 42 residues pruned to eliminate duplicates Z: 12 8.879 1.537 0.345 0.575 0.909 0.727 CA 1.325 12 residues pruned to eliminate duplicates 6 1.772 1.490 0.061 0.283 0.600 0.200 N 1.066 ? Z: 7 7.615 1.871 0.235 0.483 1.000 0.833 CB 1.369 7 residues pruned to eliminate duplicates Z: 36 20.443 1.890 0.438 0.546 0.886 0.571 CB 1.372 37 residues pruned to eliminate duplicates Z: 14 16.320 1.863 0.437 0.798 1.000 0.846 CB 1.303 14 residues pruned to eliminate duplicates Z: 18 13.374 1.781 0.223 0.720 1.000 0.824 CB 1.221 18 residues pruned to eliminate duplicates Z: 17 11.102 1.885 0.479 0.427 0.875 0.500 CB 1.227 17 residues pruned to eliminate duplicates Z: 22 13.734 1.874 0.361 0.596 0.952 0.667 CB 1.125 22 residues pruned to eliminate duplicates Z: 22 14.697 1.912 0.291 0.561 0.952 0.571 CB 1.286 22 residues pruned to eliminate duplicates Z: 16 17.552 1.829 0.556 0.768 1.000 0.867 CB 1.256 16 residues pruned to eliminate duplicates Z: 26 15.879 1.870 0.365 0.524 0.920 0.640 CB 1.321 26 residues pruned to eliminate duplicates Z: 27 17.817 1.794 0.459 0.564 1.000 0.615 CB 1.254 27 residues pruned to eliminate duplicates Z: 23 14.080 1.923 0.362 0.511 0.864 0.545 CB 1.312 23 residues pruned to eliminate duplicates Z: 17 19.566 1.947 0.501 0.734 1.000 0.812 CB 1.357 17 residues pruned to eliminate duplicates Z: 23 15.432 1.871 0.442 0.573 0.955 0.545 CB 1.191 23 residues pruned to eliminate duplicates Z: 39 16.153 1.861 0.316 0.469 0.868 0.447 CB 1.271 39 residues pruned to eliminate duplicates Z: 24 16.738 1.876 0.489 0.571 0.913 0.652 CB 1.278 24 residues pruned to eliminate duplicates Z: 24 19.216 1.912 0.436 0.584 1.000 0.696 CB 1.346 24 residues pruned to eliminate duplicates Z: 18 20.103 1.891 0.621 0.731 1.000 0.765 CB 1.292 17 residues pruned to eliminate duplicates Z: 6 5.975 1.597 0.147 0.851 1.000 1.000 CB 1.079 6 residues pruned to eliminate duplicates 414 residues left after pruning, divided into chains as follows: A: 204 B: 134 C: 76 CC for partial structure against native data = 42.83 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.460, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.526, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.641, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.653, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.654, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2376 peaks > 0.5 sigma used to seed fragment search Space for about 606 unique residues taking solvent into account 531 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 29.170 2.224 0.498 0.901 1.000 0.846 CA 1.733 B: 13 32.878 2.306 0.531 0.921 1.000 0.833 CB 1.892 14 residues pruned to eliminate duplicates C: 13 26.807 2.320 0.340 0.916 0.917 0.833 CA 1.919 13 residues pruned to eliminate duplicates D: 15 21.938 2.096 1.011 0.930 1.000 0.857 CB 0.973 E: 13 28.965 2.281 0.504 0.924 0.917 0.833 CA 1.866 13 residues pruned to eliminate duplicates F: 17 19.723 1.943 0.830 0.846 1.000 0.750 CB 1.030 G: 14 19.060 2.194 0.738 0.892 0.923 0.308 CB 1.079 14 residues pruned to eliminate duplicates H: 12 21.390 2.179 0.791 0.901 1.000 0.909 CA 1.179 I: 17 24.054 1.912 1.049 0.854 1.000 0.625 CA 1.133 J: 14 21.239 2.217 0.322 0.901 0.846 0.692 CA 1.695 14 residues pruned to eliminate duplicates K: 13 31.018 2.335 0.526 0.934 0.917 0.833 CB 1.911 13 residues pruned to eliminate duplicates L: 13 35.413 2.356 0.711 0.919 0.917 0.917 CB 1.950 13 residues pruned to eliminate duplicates M: 14 26.657 2.195 1.105 0.855 0.923 0.769 CB 1.279 17 residues pruned to eliminate duplicates N: 31 24.218 2.156 0.714 0.361 0.867 0.600 CA 1.603 O: 19 21.587 1.908 0.743 0.825 0.889 0.722 CB 1.300 P: 10 24.686 2.265 0.836 0.915 1.000 1.000 CA 1.398 Q: 13 18.420 1.747 0.743 0.896 1.000 0.750 CB 1.251 R: 12 15.478 2.026 0.345 0.814 0.909 0.545 CA 1.433 S: 10 24.509 2.169 0.833 0.891 1.000 1.000 CA 1.477 9 residues pruned to eliminate duplicates T: 17 24.584 2.027 0.936 0.872 0.875 0.688 CA 1.305 17 residues pruned to eliminate duplicates U: 13 25.828 1.991 0.929 0.903 1.000 0.917 CA 1.384 11 residues pruned to eliminate duplicates V: 11 25.042 2.106 1.224 0.849 0.900 0.800 CA 1.393 12 residues pruned to eliminate duplicates W: 13 13.461 1.661 0.342 0.880 1.000 0.667 CA 1.263 13 residues pruned to eliminate duplicates X: 74 43.928 2.026 0.799 0.566 0.890 0.521 CB 1.485 15 residues pruned to eliminate duplicates Y: 35 25.173 2.017 0.656 0.542 0.794 0.441 CA 1.563 24 residues pruned to eliminate duplicates Z: 12 18.017 2.032 0.436 0.780 1.000 0.727 CA 1.454 12 residues pruned to eliminate duplicates Z: 15 21.906 1.968 0.666 0.904 0.929 0.786 CB 1.370 Z: 14 23.709 2.174 0.468 0.862 0.846 0.846 CB 1.788 14 residues pruned to eliminate duplicates Z: 16 18.753 2.037 0.570 0.884 1.000 0.800 CB 1.094 16 residues pruned to eliminate duplicates Z: 12 23.574 2.011 0.962 0.785 1.000 0.818 CB 1.402 Z: 14 27.522 2.226 0.432 0.896 1.000 0.692 CA 1.716 14 residues pruned to eliminate duplicates Z: 64 50.038 2.116 0.890 0.715 0.921 0.571 CB 1.410 51 residues pruned to eliminate duplicates Z: 12 15.361 2.011 0.329 0.815 1.000 0.727 CA 1.318 12 residues pruned to eliminate duplicates Z: 18 22.503 1.923 0.777 0.798 0.941 0.706 CB 1.307 18 residues pruned to eliminate duplicates Z: 47 51.475 2.175 1.033 0.750 0.957 0.500 CB 1.436 45 residues pruned to eliminate duplicates Z: 11 23.818 2.248 0.812 0.906 0.900 0.700 CA 1.461 11 residues pruned to eliminate duplicates Z: 10 10.000 1.919 -0.031 0.898 0.889 0.889 CB 1.442 Z: 50 39.010 2.173 0.766 0.438 0.959 0.551 CB 1.614 31 residues pruned to eliminate duplicates Z: 17 35.617 2.061 1.251 0.880 1.000 0.750 CA 1.391 17 residues pruned to eliminate duplicates Z: 113 59.427 2.169 0.856 0.553 0.902 0.571 CB 1.469 114 residues pruned to eliminate duplicates Z: 15 19.410 2.082 0.802 0.825 1.000 0.643 CB 1.044 15 residues pruned to eliminate duplicates Z: 10 11.007 1.799 0.152 0.875 1.000 0.889 CB 1.287 10 residues pruned to eliminate duplicates Z: 15 24.715 2.121 0.475 0.883 0.929 0.643 CB 1.644 15 residues pruned to eliminate duplicates Z: 17 24.439 1.985 0.942 0.880 0.812 0.500 CA 1.413 17 residues pruned to eliminate duplicates Z: 12 21.759 2.146 0.719 0.852 0.909 0.545 CA 1.446 12 residues pruned to eliminate duplicates Z: 10 15.342 2.046 0.505 0.789 0.889 0.778 CA 1.449 Z: 14 19.743 2.139 1.109 0.894 0.923 0.846 CB 0.943 14 residues pruned to eliminate duplicates Z: 12 15.935 1.944 0.578 0.786 0.909 0.818 CB 1.339 12 residues pruned to eliminate duplicates Z: 10 19.726 2.104 0.459 0.782 1.000 0.556 CA 1.671 10 residues pruned to eliminate duplicates Z: 32 26.731 2.069 0.878 0.378 0.903 0.484 CA 1.558 31 residues pruned to eliminate duplicates Z: 12 13.092 2.068 0.235 0.727 0.909 0.545 CA 1.386 12 residues pruned to eliminate duplicates Z: 32 28.829 2.067 0.523 0.675 0.968 0.516 CB 1.447 32 residues pruned to eliminate duplicates Z: 10 25.251 2.274 1.230 0.803 0.889 0.778 CA 1.434 10 residues pruned to eliminate duplicates Z: 16 28.132 2.051 0.998 0.861 1.000 0.667 CA 1.302 16 residues pruned to eliminate duplicates Z: 15 21.807 1.909 0.830 0.860 1.000 0.929 CA 1.227 15 residues pruned to eliminate duplicates Z: 12 21.218 2.037 1.012 0.777 1.000 0.636 CA 1.222 12 residues pruned to eliminate duplicates Z: 11 20.903 2.125 0.745 0.825 0.900 0.600 CB 1.496 11 residues pruned to eliminate duplicates Z: 12 20.593 2.238 0.596 0.830 0.909 0.636 CB 1.438 Z: 6 7.599 1.929 -0.070 0.812 1.000 0.800 CA 1.442 6 residues pruned to eliminate duplicates Z: 12 19.402 2.176 0.906 0.848 0.909 0.636 CA 1.151 12 residues pruned to eliminate duplicates Z: 15 27.968 2.153 0.516 0.867 1.000 0.643 CA 1.675 15 residues pruned to eliminate duplicates Z: 129 63.279 2.109 0.858 0.538 0.906 0.531 CB 1.517 120 residues pruned to eliminate duplicates Z: 13 12.369 1.726 0.369 0.842 0.917 0.833 CA 1.228 13 residues pruned to eliminate duplicates Z: 12 16.646 1.947 0.493 0.837 1.000 0.818 CA 1.291 10 residues pruned to eliminate duplicates Z: 133 67.791 2.169 0.816 0.571 0.955 0.644 CB 1.465 132 residues pruned to eliminate duplicates Z: 15 23.813 1.986 0.769 0.912 1.000 0.786 CA 1.283 15 residues pruned to eliminate duplicates Z: 64 37.465 2.086 0.799 0.440 0.921 0.524 CB 1.453 63 residues pruned to eliminate duplicates Z: 16 26.367 2.103 0.721 0.840 0.867 0.600 CB 1.620 16 residues pruned to eliminate duplicates Z: 18 18.078 1.898 0.712 0.753 0.882 0.588 CB 1.221 18 residues pruned to eliminate duplicates Z: 11 25.732 2.266 0.747 0.906 0.900 0.700 CA 1.625 Z: 10 17.155 2.073 0.378 0.924 1.000 0.778 CB 1.406 10 residues pruned to eliminate duplicates Z: 9 10.484 1.805 1.202 0.421 0.750 0.375 N 1.350 9 residues pruned to eliminate duplicates Z: 13 22.918 1.959 0.908 0.886 0.917 0.417 CB 1.393 12 residues pruned to eliminate duplicates Z: 12 20.047 1.958 0.786 0.758 0.909 0.545 CA 1.511 12 residues pruned to eliminate duplicates Z: 13 16.642 1.905 0.500 0.728 0.917 0.583 CA 1.494 13 residues pruned to eliminate duplicates Z: 15 22.771 1.998 0.835 0.904 0.857 0.786 CA 1.380 15 residues pruned to eliminate duplicates Z: 9 9.631 2.007 -0.168 0.911 1.000 1.000 CA 1.445 9 residues pruned to eliminate duplicates Z: 9 14.257 2.031 0.261 0.908 1.000 1.000 CB 1.398 9 residues pruned to eliminate duplicates Z: 15 20.291 2.073 0.909 0.866 1.000 0.714 CB 1.003 15 residues pruned to eliminate duplicates Z: 10 18.058 2.231 0.359 0.896 1.000 0.889 CA 1.422 10 residues pruned to eliminate duplicates Z: 14 17.834 2.006 0.465 0.919 1.000 0.923 CB 1.187 14 residues pruned to eliminate duplicates Z: 11 24.958 2.099 1.208 0.849 0.900 0.600 CB 1.402 12 residues pruned to eliminate duplicates Z: 13 20.537 1.813 0.845 0.886 1.000 0.833 CA 1.278 Z: 13 20.516 2.020 0.993 0.862 0.917 0.417 CA 1.178 13 residues pruned to eliminate duplicates Z: 8 7.990 1.631 0.597 0.659 0.714 0.571 N 1.401 8 residues pruned to eliminate duplicates Z: 12 15.301 2.147 0.283 0.859 0.909 0.636 CA 1.355 12 residues pruned to eliminate duplicates Z: 10 8.154 1.605 0.302 0.827 0.889 0.667 CB 1.103 10 residues pruned to eliminate duplicates Z: 15 32.609 2.205 0.759 0.892 0.929 0.571 CB 1.739 15 residues pruned to eliminate duplicates Z: 7 9.104 1.920 0.892 0.687 0.833 0.833 CA 1.033 7 residues pruned to eliminate duplicates Z: 28 27.632 2.129 0.866 0.466 0.889 0.556 CB 1.558 28 residues pruned to eliminate duplicates Z: 15 34.292 2.148 0.897 0.882 0.929 0.643 CA 1.752 15 residues pruned to eliminate duplicates Z: 23 20.846 1.941 0.663 0.565 0.955 0.636 CB 1.354 15 residues pruned to eliminate duplicates Z: 14 31.914 2.245 0.647 0.917 0.923 0.769 CB 1.830 14 residues pruned to eliminate duplicates Z: 12 27.901 2.020 1.376 0.861 0.909 0.818 CB 1.416 11 residues pruned to eliminate duplicates Z: 14 30.385 2.215 0.716 0.859 1.000 0.846 CA 1.631 14 residues pruned to eliminate duplicates Z: 116 62.363 2.112 0.827 0.602 0.930 0.548 CB 1.470 115 residues pruned to eliminate duplicates Z: 11 18.392 2.174 0.683 0.923 0.900 0.900 CB 1.242 11 residues pruned to eliminate duplicates Z: 31 28.382 2.157 0.794 0.385 0.933 0.533 CB 1.622 31 residues pruned to eliminate duplicates Z: 10 22.266 2.006 1.038 0.764 1.000 0.556 CA 1.435 10 residues pruned to eliminate duplicates Z: 7 8.418 1.876 0.435 0.755 0.833 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 17 22.636 1.965 0.784 0.824 0.938 0.688 CB 1.301 17 residues pruned to eliminate duplicates Z: 7 16.991 2.084 1.009 0.650 1.000 0.833 CA 1.441 7 residues pruned to eliminate duplicates Z: 18 25.572 1.970 0.893 0.872 0.882 0.765 CA 1.374 18 residues pruned to eliminate duplicates Z: 12 22.357 2.176 0.847 0.796 0.909 0.636 CB 1.424 14 residues pruned to eliminate duplicates Z: 11 16.661 1.884 0.494 0.909 1.000 0.800 CA 1.329 11 residues pruned to eliminate duplicates Z: 15 26.336 2.085 0.755 0.881 1.000 0.786 CA 1.393 15 residues pruned to eliminate duplicates Z: 12 19.440 1.900 0.627 0.829 1.000 0.455 CA 1.427 12 residues pruned to eliminate duplicates Z: 14 8.840 1.721 0.750 0.325 0.769 0.385 CA 1.283 13 residues pruned to eliminate duplicates Z: 11 11.579 1.872 0.757 0.678 0.700 0.400 CA 1.350 11 residues pruned to eliminate duplicates Z: 11 22.570 2.140 0.618 0.887 1.000 0.700 CA 1.486 11 residues pruned to eliminate duplicates Z: 12 12.297 1.950 0.213 0.788 0.909 0.727 CA 1.340 12 residues pruned to eliminate duplicates Z: 53 33.871 2.116 0.756 0.411 0.904 0.500 CB 1.536 53 residues pruned to eliminate duplicates Z: 29 28.122 2.093 0.822 0.458 0.929 0.500 CB 1.568 30 residues pruned to eliminate duplicates Z: 11 15.889 2.192 0.539 0.847 0.800 0.400 CA 1.382 11 residues pruned to eliminate duplicates Z: 12 17.535 1.946 0.561 0.787 1.000 0.636 CA 1.352 12 residues pruned to eliminate duplicates Z: 11 11.692 1.956 0.394 0.725 0.800 0.600 CB 1.383 11 residues pruned to eliminate duplicates Z: 13 17.324 1.841 0.493 0.868 1.000 0.833 CB 1.329 13 residues pruned to eliminate duplicates Z: 25 32.588 2.185 0.920 0.603 1.000 0.625 CB 1.438 25 residues pruned to eliminate duplicates Z: 15 29.352 2.016 0.935 0.919 1.000 0.714 CB 1.417 15 residues pruned to eliminate duplicates Z: 27 19.319 1.946 0.903 0.340 0.885 0.385 CB 1.377 9 residues pruned to eliminate duplicates Z: 69 33.371 2.071 0.686 0.404 0.882 0.574 CB 1.453 69 residues pruned to eliminate duplicates Z: 11 18.711 2.192 0.514 0.875 0.900 0.700 CA 1.441 11 residues pruned to eliminate duplicates Z: 13 16.335 2.037 0.366 0.839 0.917 0.667 CB 1.381 11 residues pruned to eliminate duplicates Z: 17 13.019 1.982 0.483 0.314 0.875 0.562 CB 1.555 17 residues pruned to eliminate duplicates Z: 8 10.732 1.844 0.808 0.598 0.857 0.714 CA 1.293 8 residues pruned to eliminate duplicates Z: 113 60.400 2.112 0.794 0.605 0.929 0.616 CB 1.469 113 residues pruned to eliminate duplicates Z: 13 17.419 1.849 0.498 0.913 1.000 0.917 CB 1.285 13 residues pruned to eliminate duplicates Z: 10 9.410 2.046 0.504 0.477 0.778 0.556 CB 1.341 10 residues pruned to eliminate duplicates Z: 14 22.495 2.035 0.824 0.941 0.923 0.846 CB 1.263 14 residues pruned to eliminate duplicates Z: 13 15.453 2.056 0.424 0.788 1.000 0.750 CA 1.183 12 residues pruned to eliminate duplicates Z: 7 9.265 2.003 -0.048 0.828 1.000 0.667 CB 1.493 7 residues pruned to eliminate duplicates Z: 20 24.359 2.126 0.623 0.583 0.947 0.421 CB 1.579 20 residues pruned to eliminate duplicates Z: 13 19.349 2.023 0.389 0.875 1.000 0.750 CA 1.445 13 residues pruned to eliminate duplicates Z: 12 22.618 2.118 0.787 0.911 1.000 0.909 CA 1.277 12 residues pruned to eliminate duplicates Z: 12 14.813 2.011 0.431 0.793 0.909 0.545 CA 1.321 12 residues pruned to eliminate duplicates Z: 17 29.854 2.062 1.134 0.880 1.000 0.875 CA 1.229 17 residues pruned to eliminate duplicates Z: 27 16.919 1.991 0.363 0.513 0.846 0.615 CA 1.426 22 residues pruned to eliminate duplicates Z: 24 20.590 2.178 0.533 0.533 0.826 0.609 CA 1.506 24 residues pruned to eliminate duplicates Z: 21 25.060 2.122 0.674 0.572 0.950 0.600 CB 1.548 21 residues pruned to eliminate duplicates Z: 13 25.310 2.123 0.751 0.907 1.000 1.000 CB 1.397 13 residues pruned to eliminate duplicates Z: 14 28.975 2.111 0.757 0.907 0.923 0.923 CB 1.668 14 residues pruned to eliminate duplicates Z: 14 24.136 1.952 0.942 0.918 1.000 0.923 CA 1.245 14 residues pruned to eliminate duplicates Z: 6 17.718 2.180 0.980 0.756 1.000 1.000 CB 1.462 6 residues pruned to eliminate duplicates Z: 12 16.121 1.905 0.557 0.792 0.909 0.545 CA 1.394 12 residues pruned to eliminate duplicates Z: 10 15.620 2.200 0.487 0.848 0.889 0.667 CA 1.329 11 residues pruned to eliminate duplicates Z: 11 12.161 2.051 0.097 0.892 1.000 0.800 CA 1.228 10 residues pruned to eliminate duplicates Z: 14 17.535 2.018 0.756 0.882 0.846 0.769 CB 1.173 14 residues pruned to eliminate duplicates Z: 16 19.138 1.902 0.603 0.915 0.933 0.800 CB 1.227 16 residues pruned to eliminate duplicates Z: 9 11.070 1.879 0.095 0.871 1.000 0.875 CB 1.388 9 residues pruned to eliminate duplicates Z: 14 14.798 1.825 0.651 0.576 1.000 0.846 CB 1.265 14 residues pruned to eliminate duplicates Z: 23 17.601 1.987 0.473 0.531 0.909 0.455 CB 1.368 23 residues pruned to eliminate duplicates Z: 13 23.945 2.087 0.346 0.912 1.000 0.917 CA 1.743 13 residues pruned to eliminate duplicates Z: 21 24.582 2.088 0.528 0.619 1.000 0.750 CB 1.539 12 residues pruned to eliminate duplicates Z: 110 55.501 2.104 0.845 0.552 0.899 0.606 CB 1.448 110 residues pruned to eliminate duplicates Z: 28 21.784 1.882 0.810 0.450 0.963 0.444 CA 1.345 30 residues pruned to eliminate duplicates Z: 9 13.757 2.048 0.198 0.910 1.000 1.000 CB 1.406 9 residues pruned to eliminate duplicates Z: 14 21.165 2.014 0.650 0.852 0.923 0.538 CB 1.416 14 residues pruned to eliminate duplicates Z: 13 15.841 1.792 0.370 0.841 1.000 0.500 CA 1.389 13 residues pruned to eliminate duplicates Z: 108 56.723 2.108 0.854 0.597 0.907 0.570 CB 1.411 108 residues pruned to eliminate duplicates Z: 14 16.080 1.766 0.335 0.893 1.000 0.923 CB 1.358 14 residues pruned to eliminate duplicates Z: 11 19.681 2.167 0.437 0.835 1.000 0.800 CA 1.497 11 residues pruned to eliminate duplicates Z: 18 26.558 2.001 1.013 0.842 0.882 0.706 CA 1.350 18 residues pruned to eliminate duplicates Z: 6 6.071 1.852 0.382 0.752 1.000 0.800 CA 0.848 6 residues pruned to eliminate duplicates Z: 44 36.972 2.145 0.924 0.462 0.930 0.488 CB 1.526 44 residues pruned to eliminate duplicates Z: 12 20.206 2.084 0.552 0.902 1.000 0.818 CA 1.344 12 residues pruned to eliminate duplicates Z: 56 52.169 2.223 0.842 0.636 1.000 0.600 CB 1.511 56 residues pruned to eliminate duplicates Z: 19 13.584 1.811 0.632 0.730 0.778 0.444 CB 1.132 19 residues pruned to eliminate duplicates Z: 10 14.907 1.854 0.698 0.797 1.000 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 11 26.102 2.298 0.815 0.842 1.000 0.600 CA 1.474 11 residues pruned to eliminate duplicates Z: 12 23.974 2.210 0.863 0.827 1.000 0.727 CA 1.323 12 residues pruned to eliminate duplicates Z: 9 22.248 2.095 0.618 0.908 1.000 1.000 CA 1.648 9 residues pruned to eliminate duplicates Z: 14 27.369 2.283 0.730 0.900 0.769 0.538 CA 1.785 14 residues pruned to eliminate duplicates Z: 18 23.220 1.900 0.788 0.815 1.000 0.647 CB 1.260 18 residues pruned to eliminate duplicates Z: 19 16.024 1.815 0.697 0.732 0.889 0.556 CB 1.119 19 residues pruned to eliminate duplicates Z: 13 13.603 1.965 0.836 0.416 0.750 0.417 CA 1.583 13 residues pruned to eliminate duplicates Z: 13 18.727 1.977 0.520 0.811 1.000 0.667 CB 1.372 14 residues pruned to eliminate duplicates Z: 14 15.054 2.047 0.195 0.807 0.923 0.615 CA 1.415 14 residues pruned to eliminate duplicates Z: 10 19.271 2.075 0.613 0.916 1.000 0.778 CB 1.355 10 residues pruned to eliminate duplicates Z: 115 60.619 2.121 0.767 0.604 0.930 0.561 CB 1.476 115 residues pruned to eliminate duplicates Z: 17 28.861 2.047 0.871 0.857 1.000 0.688 CA 1.389 17 residues pruned to eliminate duplicates Z: 14 15.918 1.729 0.513 0.815 0.923 0.538 CB 1.390 14 residues pruned to eliminate duplicates Z: 12 16.279 2.083 0.422 0.870 0.909 0.909 CA 1.331 12 residues pruned to eliminate duplicates Z: 51 34.881 2.166 0.780 0.400 0.920 0.500 CB 1.545 51 residues pruned to eliminate duplicates Z: 9 11.576 2.028 0.627 0.602 0.875 0.625 CA 1.286 6 residues pruned to eliminate duplicates Z: 17 10.875 1.948 0.419 0.575 0.812 0.562 CB 1.126 17 residues pruned to eliminate duplicates Z: 114 58.516 2.101 0.852 0.583 0.912 0.504 CB 1.434 114 residues pruned to eliminate duplicates Z: 19 24.719 1.860 0.813 0.812 0.944 0.722 CB 1.394 19 residues pruned to eliminate duplicates Z: 12 22.803 2.204 0.744 0.855 1.000 0.727 CA 1.320 12 residues pruned to eliminate duplicates Z: 7 9.972 1.993 1.264 0.640 0.833 0.667 CA 0.950 7 residues pruned to eliminate duplicates Z: 12 8.774 1.933 0.265 0.725 0.636 0.545 CA 1.387 12 residues pruned to eliminate duplicates Z: 53 37.724 2.139 0.765 0.419 0.962 0.596 CB 1.567 55 residues pruned to eliminate duplicates Z: 10 27.878 2.188 1.115 0.917 1.000 0.889 CA 1.417 10 residues pruned to eliminate duplicates Z: 83 57.598 2.155 0.738 0.689 0.951 0.646 CB 1.502 83 residues pruned to eliminate duplicates Z: 10 8.780 1.821 0.539 0.808 0.778 0.444 CB 1.027 10 residues pruned to eliminate duplicates Z: 16 29.793 2.066 1.168 0.902 0.933 0.867 CA 1.312 16 residues pruned to eliminate duplicates Z: 116 52.946 2.070 0.719 0.572 0.904 0.617 CB 1.431 116 residues pruned to eliminate duplicates Z: 19 19.829 1.812 0.719 0.825 0.944 0.833 CB 1.199 19 residues pruned to eliminate duplicates Z: 6 4.868 1.633 -0.071 0.890 1.000 1.000 CB 1.032 Z: 6 6.217 1.742 0.226 0.799 1.000 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 10 9.568 1.747 0.387 0.802 0.889 0.778 CB 1.138 10 residues pruned to eliminate duplicates Z: 12 19.035 1.850 0.725 0.850 0.909 0.818 CA 1.465 12 residues pruned to eliminate duplicates Z: 17 12.364 1.903 0.535 0.372 0.938 0.562 CB 1.295 9 residues pruned to eliminate duplicates Z: 13 23.607 2.008 0.908 0.808 1.000 0.417 CA 1.360 13 residues pruned to eliminate duplicates Z: 6 11.858 2.217 0.902 0.570 0.800 0.600 CA 1.470 6 residues pruned to eliminate duplicates Z: 9 11.433 1.799 0.491 0.713 0.875 0.375 CA 1.420 9 residues pruned to eliminate duplicates Z: 12 10.483 1.747 0.483 0.811 0.909 0.636 CB 1.024 11 residues pruned to eliminate duplicates Z: 25 24.737 1.955 0.791 0.543 0.958 0.625 CA 1.444 21 residues pruned to eliminate duplicates Z: 62 39.429 2.048 0.774 0.485 0.934 0.475 CB 1.510 62 residues pruned to eliminate duplicates Z: 13 18.747 1.877 0.789 0.827 0.917 0.750 CB 1.325 13 residues pruned to eliminate duplicates Z: 10 26.071 2.180 0.821 0.891 1.000 1.000 CA 1.574 10 residues pruned to eliminate duplicates Z: 11 12.405 2.022 0.114 0.784 1.000 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 18 23.831 1.917 0.959 0.817 0.882 0.824 CB 1.324 18 residues pruned to eliminate duplicates Z: 9 10.321 1.808 0.205 0.724 0.875 0.625 CA 1.563 9 residues pruned to eliminate duplicates Z: 7 4.772 1.809 -0.102 0.646 0.833 0.500 CB 1.255 7 residues pruned to eliminate duplicates Z: 17 11.072 1.856 0.401 0.639 0.875 0.562 CB 1.068 17 residues pruned to eliminate duplicates Z: 61 41.784 2.082 0.653 0.555 0.967 0.567 CB 1.538 61 residues pruned to eliminate duplicates Z: 12 17.294 1.910 0.559 0.838 1.000 0.727 CA 1.308 12 residues pruned to eliminate duplicates Z: 88 52.480 2.121 0.755 0.609 0.931 0.609 CB 1.464 88 residues pruned to eliminate duplicates Z: 35 24.377 1.947 0.679 0.690 0.882 0.529 CB 1.219 35 residues pruned to eliminate duplicates Z: 84 51.762 2.158 0.722 0.661 0.952 0.675 CB 1.384 84 residues pruned to eliminate duplicates Z: 28 14.625 1.889 0.335 0.432 0.852 0.593 CA 1.406 21 residues pruned to eliminate duplicates Z: 15 24.763 2.130 1.064 0.591 0.929 0.643 CB 1.486 15 residues pruned to eliminate duplicates Z: 51 32.327 2.122 0.733 0.426 0.880 0.460 CB 1.525 51 residues pruned to eliminate duplicates Z: 18 21.748 1.888 0.855 0.818 0.941 0.588 CB 1.214 18 residues pruned to eliminate duplicates Z: 36 26.663 2.034 0.720 0.405 0.914 0.543 CB 1.556 36 residues pruned to eliminate duplicates Z: 11 18.369 1.904 0.649 0.913 1.000 0.900 CB 1.309 12 residues pruned to eliminate duplicates Z: 15 25.611 1.922 1.083 0.915 1.000 0.929 CA 1.208 15 residues pruned to eliminate duplicates Z: 61 37.505 2.122 0.745 0.450 0.917 0.583 CB 1.501 61 residues pruned to eliminate duplicates Z: 24 16.861 2.017 0.347 0.458 0.957 0.522 CA 1.411 24 residues pruned to eliminate duplicates Z: 13 28.748 2.023 1.073 0.875 0.917 0.500 CA 1.570 13 residues pruned to eliminate duplicates Z: 20 21.360 2.061 0.790 0.565 0.947 0.474 CB 1.317 20 residues pruned to eliminate duplicates Z: 12 14.006 1.913 0.476 0.815 0.818 0.636 CA 1.389 12 residues pruned to eliminate duplicates Z: 50 30.756 2.014 0.757 0.651 0.918 0.510 CB 1.175 50 residues pruned to eliminate duplicates Z: 10 17.979 2.013 0.363 0.914 1.000 0.778 CB 1.544 10 residues pruned to eliminate duplicates Z: 14 26.020 2.125 0.935 0.914 1.000 0.923 CB 1.241 14 residues pruned to eliminate duplicates Z: 10 13.377 2.029 0.031 0.935 1.000 1.000 CB 1.485 10 residues pruned to eliminate duplicates Z: 7 3.586 1.731 -0.127 0.537 0.667 0.667 CB 1.402 Z: 24 13.584 1.958 0.159 0.553 0.913 0.652 CB 1.299 24 residues pruned to eliminate duplicates Z: 14 17.466 1.958 0.745 0.910 1.000 0.923 CB 1.005 14 residues pruned to eliminate duplicates Z: 13 17.287 1.822 0.525 0.831 1.000 0.583 CA 1.349 13 residues pruned to eliminate duplicates Z: 117 64.854 2.105 0.810 0.606 0.966 0.603 CB 1.480 117 residues pruned to eliminate duplicates 6 1.815 1.501 -0.222 0.489 0.800 0.600 CB 0.878 ? Z: 14 12.696 1.790 0.619 0.586 0.923 0.538 CB 1.212 14 residues pruned to eliminate duplicates Z: 7 4.255 1.887 -0.256 0.490 0.833 0.667 N 1.499 6 residues pruned to eliminate duplicates Z: 13 16.840 1.831 0.354 0.889 1.000 0.750 CB 1.412 13 residues pruned to eliminate duplicates Z: 85 49.286 2.105 0.780 0.611 0.917 0.571 CB 1.409 85 residues pruned to eliminate duplicates Z: 13 19.874 2.178 0.854 0.702 0.917 0.750 CA 1.290 13 residues pruned to eliminate duplicates Z: 13 15.956 1.852 0.766 0.801 0.917 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 12 13.653 1.757 0.465 0.878 1.000 0.909 CA 1.161 12 residues pruned to eliminate duplicates Z: 8 5.368 1.749 0.650 0.457 0.571 0.429 CB 1.285 8 residues pruned to eliminate duplicates Z: 36 24.693 2.037 0.558 0.600 0.914 0.571 CB 1.308 36 residues pruned to eliminate duplicates Z: 23 14.940 1.977 0.417 0.407 0.864 0.682 CA 1.451 23 residues pruned to eliminate duplicates Z: 7 10.772 1.682 0.979 0.691 1.000 0.667 CA 1.109 7 residues pruned to eliminate duplicates Z: 14 17.879 1.753 0.807 0.796 1.000 0.615 CB 1.208 14 residues pruned to eliminate duplicates Z: 9 3.876 1.518 0.550 0.390 0.750 0.500 CB 0.872 Z: 7 4.201 1.641 0.159 0.513 0.833 0.667 CB 1.068 7 residues pruned to eliminate duplicates Z: 12 10.820 1.823 0.622 0.533 0.909 0.455 CB 1.175 12 residues pruned to eliminate duplicates Z: 7 7.423 1.844 0.489 0.406 1.000 0.500 CA 1.219 7 residues pruned to eliminate duplicates Z: 7 6.668 1.738 0.587 0.521 1.000 0.500 CA 0.967 7 residues pruned to eliminate duplicates Z: 11 12.905 1.806 0.624 0.837 0.900 0.800 CB 1.157 11 residues pruned to eliminate duplicates Z: 43 23.409 1.958 0.815 0.417 0.857 0.500 CB 1.294 43 residues pruned to eliminate duplicates Z: 6 2.221 1.472 0.656 0.518 0.600 0.600 N 0.667 Z: 23 22.214 2.015 0.443 0.585 1.000 0.818 CA 1.502 23 residues pruned to eliminate duplicates Z: 24 23.258 1.928 0.945 0.566 0.913 0.609 CB 1.329 24 residues pruned to eliminate duplicates Z: 39 22.256 1.967 0.778 0.398 0.789 0.447 CB 1.455 39 residues pruned to eliminate duplicates Z: 14 24.188 1.989 0.794 0.914 1.000 0.923 CA 1.329 14 residues pruned to eliminate duplicates Z: 72 48.674 2.085 0.867 0.623 0.915 0.606 CB 1.443 72 residues pruned to eliminate duplicates Z: 31 25.416 2.129 0.758 0.396 0.867 0.533 CB 1.597 30 residues pruned to eliminate duplicates Z: 13 14.110 1.840 0.426 0.840 0.917 0.833 CA 1.264 13 residues pruned to eliminate duplicates Z: 9 23.344 1.958 1.204 0.713 1.000 0.750 CA 1.576 9 residues pruned to eliminate duplicates Z: 14 24.665 2.132 0.659 0.920 1.000 0.923 CB 1.362 14 residues pruned to eliminate duplicates Z: 14 16.437 1.851 0.649 0.821 0.923 0.538 CB 1.224 14 residues pruned to eliminate duplicates Z: 11 15.244 1.845 0.334 0.914 1.000 1.000 CB 1.385 11 residues pruned to eliminate duplicates Z: 11 15.072 1.984 0.267 0.791 1.000 0.900 CA 1.469 11 residues pruned to eliminate duplicates Z: 10 9.525 1.707 0.176 0.826 0.889 0.889 CB 1.342 10 residues pruned to eliminate duplicates Z: 18 21.174 1.898 0.839 0.788 0.941 0.588 CB 1.214 18 residues pruned to eliminate duplicates Z: 17 20.680 1.923 0.697 0.761 0.938 0.562 CB 1.340 17 residues pruned to eliminate duplicates Z: 6 11.491 2.111 0.427 0.783 1.000 0.600 CB 1.330 6 residues pruned to eliminate duplicates Z: 7 4.660 1.753 0.036 0.616 0.833 0.667 CB 1.127 8 residues pruned to eliminate duplicates Z: 16 34.393 2.111 1.151 0.863 0.933 0.800 CA 1.537 16 residues pruned to eliminate duplicates Z: 55 36.810 2.099 0.699 0.453 0.981 0.611 CB 1.502 55 residues pruned to eliminate duplicates Z: 62 35.554 2.082 0.860 0.411 0.869 0.475 CB 1.485 62 residues pruned to eliminate duplicates Z: 76 55.046 2.151 0.847 0.662 0.933 0.613 CB 1.476 76 residues pruned to eliminate duplicates Z: 15 17.457 1.830 0.824 0.854 0.929 0.643 CB 1.111 15 residues pruned to eliminate duplicates Z: 8 12.149 1.878 0.436 0.786 1.000 0.857 CA 1.325 8 residues pruned to eliminate duplicates Z: 40 26.467 1.992 0.619 0.580 0.897 0.641 CB 1.356 35 residues pruned to eliminate duplicates Z: 10 22.590 2.277 0.842 0.895 0.889 0.444 CA 1.448 10 residues pruned to eliminate duplicates Z: 20 8.371 1.796 0.267 0.400 0.789 0.526 CB 1.188 18 residues pruned to eliminate duplicates Z: 67 40.767 2.102 0.810 0.558 0.894 0.576 CB 1.394 67 residues pruned to eliminate duplicates Z: 12 18.615 1.907 0.873 0.871 0.909 0.636 CB 1.261 12 residues pruned to eliminate duplicates Z: 25 22.694 1.970 0.852 0.404 0.917 0.500 CB 1.532 25 residues pruned to eliminate duplicates Z: 50 35.489 2.096 0.755 0.460 0.939 0.571 CB 1.530 40 residues pruned to eliminate duplicates Z: 14 10.288 2.077 0.113 0.692 0.846 0.615 CA 1.223 14 residues pruned to eliminate duplicates Z: 14 16.326 1.737 0.368 0.880 1.000 0.846 CB 1.381 14 residues pruned to eliminate duplicates Z: 6 3.296 1.415 0.654 0.409 0.800 0.600 CA 0.866 Z: 12 17.957 2.115 1.126 0.423 0.909 0.545 CA 1.435 12 residues pruned to eliminate duplicates Z: 10 16.971 2.044 0.829 0.904 0.889 0.778 CB 1.213 10 residues pruned to eliminate duplicates Z: 15 31.588 2.135 0.836 0.863 0.929 0.500 CA 1.701 15 residues pruned to eliminate duplicates Z: 13 11.971 1.816 0.466 0.780 0.833 0.667 CB 1.216 13 residues pruned to eliminate duplicates Z: 12 24.149 2.075 0.866 0.873 1.000 0.727 CA 1.369 12 residues pruned to eliminate duplicates Z: 12 18.556 1.697 1.009 0.820 0.909 0.455 CB 1.368 12 residues pruned to eliminate duplicates Z: 9 13.671 1.764 0.804 0.574 1.000 0.500 N 1.414 9 residues pruned to eliminate duplicates Z: 10 18.528 1.936 0.750 0.874 1.000 0.889 CA 1.327 10 residues pruned to eliminate duplicates Z: 16 11.215 1.995 0.668 0.305 0.800 0.467 CA 1.352 16 residues pruned to eliminate duplicates Z: 8 9.188 1.933 0.590 0.267 1.000 0.571 CB 1.474 8 residues pruned to eliminate duplicates Z: 10 11.025 2.004 0.230 0.850 1.000 0.889 CB 1.104 10 residues pruned to eliminate duplicates Z: 7 4.836 1.328 0.009 0.842 1.000 0.667 N 1.097 7 residues pruned to eliminate duplicates Z: 18 19.342 1.921 0.744 0.787 0.882 0.588 CB 1.233 18 residues pruned to eliminate duplicates Z: 8 6.246 1.641 0.548 0.474 0.714 0.429 CB 1.335 8 residues pruned to eliminate duplicates Z: 13 7.470 1.875 0.152 0.433 0.833 0.333 CB 1.284 20 residues pruned to eliminate duplicates Z: 134 60.644 2.133 0.744 0.568 0.940 0.564 CB 1.408 134 residues pruned to eliminate duplicates Z: 6 5.150 1.764 0.028 0.749 0.800 0.800 CB 1.271 Z: 15 16.097 1.892 0.544 0.875 0.929 0.571 CB 1.153 15 residues pruned to eliminate duplicates Z: 19 13.212 1.843 0.430 0.524 0.889 0.667 CB 1.298 19 residues pruned to eliminate duplicates Z: 10 11.448 1.715 0.466 0.865 1.000 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 12 25.816 1.946 1.248 0.879 1.000 0.818 CB 1.291 12 residues pruned to eliminate duplicates Z: 30 20.357 2.155 0.652 0.339 0.793 0.552 CA 1.596 30 residues pruned to eliminate duplicates Z: 13 18.751 1.851 0.739 0.890 0.917 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 11 15.640 2.008 0.544 0.785 0.800 0.300 CA 1.551 11 residues pruned to eliminate duplicates Z: 12 11.969 2.022 0.192 0.795 0.909 0.727 CA 1.272 12 residues pruned to eliminate duplicates Z: 10 6.009 1.693 0.406 0.370 0.889 0.556 CB 1.087 10 residues pruned to eliminate duplicates Z: 46 33.144 2.059 0.833 0.713 0.889 0.467 CB 1.214 46 residues pruned to eliminate duplicates Z: 54 55.835 2.269 1.015 0.685 0.962 0.623 CB 1.472 54 residues pruned to eliminate duplicates Z: 10 17.391 1.989 0.556 0.861 1.000 0.556 CA 1.376 10 residues pruned to eliminate duplicates Z: 13 25.399 2.131 0.866 0.857 0.917 0.667 CB 1.482 13 residues pruned to eliminate duplicates Z: 29 22.828 2.029 0.694 0.414 0.929 0.500 CB 1.480 29 residues pruned to eliminate duplicates Z: 10 8.993 1.910 0.553 0.790 0.556 0.222 CA 1.410 10 residues pruned to eliminate duplicates Z: 36 34.405 2.091 1.023 0.722 0.886 0.571 CB 1.270 36 residues pruned to eliminate duplicates Z: 30 27.962 2.030 0.769 0.606 0.931 0.621 CB 1.404 30 residues pruned to eliminate duplicates Z: 54 34.850 2.113 0.810 0.420 0.887 0.566 CB 1.534 54 residues pruned to eliminate duplicates Z: 14 21.157 2.144 0.787 0.922 1.000 0.615 CB 1.077 14 residues pruned to eliminate duplicates Z: 13 13.651 1.783 0.391 0.780 1.000 0.667 CB 1.241 13 residues pruned to eliminate duplicates Z: 14 18.807 1.985 0.689 0.903 0.846 0.846 CA 1.311 14 residues pruned to eliminate duplicates Z: 13 22.696 1.810 0.928 0.916 1.000 0.917 CB 1.326 13 residues pruned to eliminate duplicates Z: 13 10.829 1.651 0.159 0.881 1.000 0.833 CB 1.183 13 residues pruned to eliminate duplicates Z: 12 22.099 1.838 1.066 0.913 1.000 0.909 CB 1.242 12 residues pruned to eliminate duplicates Z: 16 19.722 1.871 0.841 0.807 0.933 0.733 CB 1.212 16 residues pruned to eliminate duplicates Z: 21 21.868 1.965 0.859 0.663 0.950 0.700 CB 1.212 21 residues pruned to eliminate duplicates Z: 20 12.333 1.888 0.200 0.529 0.947 0.632 CB 1.281 20 residues pruned to eliminate duplicates Z: 13 25.006 1.980 1.064 0.734 1.000 0.833 CA 1.431 13 residues pruned to eliminate duplicates Z: 9 3.338 1.487 0.008 0.467 0.875 0.750 CB 0.930 9 residues pruned to eliminate duplicates Z: 11 20.391 1.969 0.772 0.793 1.000 0.800 CB 1.430 11 residues pruned to eliminate duplicates Z: 42 27.304 1.947 0.562 0.585 0.976 0.683 CB 1.324 40 residues pruned to eliminate duplicates Z: 32 23.962 2.069 0.850 0.437 0.839 0.484 CB 1.431 32 residues pruned to eliminate duplicates Z: 9 4.484 1.571 0.079 0.496 0.875 0.750 CA 1.073 11 residues pruned to eliminate duplicates Z: 39 25.212 1.970 0.612 0.616 0.895 0.684 CB 1.290 39 residues pruned to eliminate duplicates Z: 66 41.597 2.086 0.775 0.497 0.938 0.492 CB 1.489 66 residues pruned to eliminate duplicates Z: 14 12.716 1.849 0.550 0.514 0.923 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 6 4.715 1.305 0.535 0.490 1.000 0.400 C 1.063 Z: 10 24.718 2.020 0.966 0.862 1.000 0.556 CB 1.523 10 residues pruned to eliminate duplicates Z: 8 3.827 1.445 0.398 0.327 0.857 0.571 CB 1.010 8 residues pruned to eliminate duplicates Z: 17 25.128 1.997 0.765 0.835 1.000 0.750 CA 1.335 17 residues pruned to eliminate duplicates Z: 21 13.433 1.848 0.565 0.545 0.850 0.450 CB 1.169 21 residues pruned to eliminate duplicates Z: 36 23.577 1.964 0.644 0.528 0.914 0.514 CB 1.314 36 residues pruned to eliminate duplicates Z: 11 17.841 1.862 0.947 0.904 0.900 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 50 35.043 2.131 0.796 0.443 0.878 0.592 CB 1.581 50 residues pruned to eliminate duplicates Z: 20 11.783 1.741 0.551 0.557 0.842 0.526 CB 1.125 20 residues pruned to eliminate duplicates Z: 6 3.319 1.572 0.322 0.369 0.800 0.400 C 1.027 Z: 11 13.639 1.871 0.072 0.926 1.000 1.000 CB 1.508 11 residues pruned to eliminate duplicates Z: 15 5.756 1.592 0.410 0.337 0.643 0.357 CA 1.274 15 residues pruned to eliminate duplicates Z: 6 6.423 1.680 0.500 0.693 1.000 0.600 N 0.955 Z: 70 49.691 2.065 0.910 0.677 0.913 0.594 CB 1.411 70 residues pruned to eliminate duplicates Z: 14 17.965 1.961 0.488 0.914 0.923 0.692 CB 1.309 14 residues pruned to eliminate duplicates Z: 8 6.582 1.539 0.548 0.784 1.000 0.857 CA 0.814 8 residues pruned to eliminate duplicates Z: 12 5.335 1.468 0.515 0.341 0.818 0.545 CB 1.052 Z: 9 16.944 1.970 0.468 0.902 1.000 1.000 CB 1.477 9 residues pruned to eliminate duplicates Z: 12 18.705 1.966 0.579 0.851 1.000 0.818 CB 1.344 12 residues pruned to eliminate duplicates Z: 30 29.010 2.094 0.736 0.678 0.966 0.724 CB 1.303 30 residues pruned to eliminate duplicates Z: 30 26.670 2.092 0.861 0.421 0.897 0.483 CB 1.540 30 residues pruned to eliminate duplicates Z: 9 12.964 1.751 0.909 0.693 0.875 0.500 CA 1.314 9 residues pruned to eliminate duplicates Z: 7 3.789 1.584 0.084 0.663 0.833 0.667 CB 0.929 Z: 43 32.550 2.131 0.850 0.403 0.905 0.500 CA 1.560 43 residues pruned to eliminate duplicates Z: 6 5.327 1.868 -0.149 0.647 1.000 0.800 CB 1.306 Z: 11 6.811 1.541 0.548 0.451 0.800 0.500 C 1.187 Z: 18 23.686 2.099 0.770 0.623 0.941 0.765 CA 1.463 20 residues pruned to eliminate duplicates Z: 6 3.514 1.398 0.204 0.490 1.000 0.600 CB 0.943 Z: 14 19.774 1.703 1.042 0.918 1.000 0.846 CB 1.112 14 residues pruned to eliminate duplicates Z: 12 19.346 1.785 0.734 0.927 1.000 0.909 CB 1.320 12 residues pruned to eliminate duplicates Z: 8 4.368 1.422 0.942 0.404 0.571 0.286 CA 1.158 8 residues pruned to eliminate duplicates Z: 13 16.070 1.714 0.648 0.890 1.000 0.917 CA 1.181 13 residues pruned to eliminate duplicates Z: 6 4.795 1.645 0.195 0.832 0.800 0.800 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 2.399 1.320 0.194 0.572 1.000 0.400 CA 0.635 Z: 6 3.773 1.344 0.432 0.654 1.000 0.400 CA 0.759 Z: 11 19.916 2.068 0.784 0.877 0.900 0.800 CB 1.378 11 residues pruned to eliminate duplicates Z: 13 19.064 1.744 0.942 0.892 0.917 0.583 CB 1.273 12 residues pruned to eliminate duplicates Z: 10 17.227 1.916 0.795 0.896 0.889 0.667 CB 1.346 10 residues pruned to eliminate duplicates Z: 7 3.548 1.620 -0.095 0.480 0.833 0.500 CB 1.210 Z: 21 23.805 2.085 0.575 0.636 0.900 0.550 CB 1.585 21 residues pruned to eliminate duplicates Z: 6 2.715 1.320 0.743 0.487 0.600 0.400 CA 0.891 Z: 8 11.933 1.866 0.323 0.735 1.000 0.857 CB 1.479 8 residues pruned to eliminate duplicates Z: 33 27.451 1.962 0.715 0.595 0.875 0.531 CB 1.506 33 residues pruned to eliminate duplicates Z: 6 6.809 1.540 0.346 0.668 1.000 0.800 CA 1.257 Z: 32 31.919 2.099 1.004 0.662 0.903 0.742 CB 1.299 32 residues pruned to eliminate duplicates Z: 11 18.624 1.920 0.570 0.907 1.000 0.900 CA 1.389 11 residues pruned to eliminate duplicates Z: 61 46.639 2.061 0.868 0.522 1.000 0.483 CB 1.530 61 residues pruned to eliminate duplicates Z: 62 41.937 2.144 0.685 0.683 0.918 0.639 CB 1.369 62 residues pruned to eliminate duplicates Z: 39 18.916 1.917 0.532 0.510 0.816 0.579 CB 1.268 39 residues pruned to eliminate duplicates Z: 33 23.068 1.944 0.629 0.564 0.906 0.562 CB 1.336 33 residues pruned to eliminate duplicates Z: 16 26.137 2.052 1.007 0.880 1.000 0.800 CB 1.187 16 residues pruned to eliminate duplicates Z: 10 5.021 1.784 0.084 0.408 0.889 0.667 CB 1.073 10 residues pruned to eliminate duplicates Z: 15 19.775 2.098 0.776 0.874 1.000 0.571 CB 1.032 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.077 2.058 0.821 0.480 0.667 0.500 CB 1.513 7 residues pruned to eliminate duplicates Z: 25 26.995 2.153 1.146 0.441 0.875 0.458 CB 1.449 25 residues pruned to eliminate duplicates Z: 9 8.353 1.978 0.640 0.450 0.750 0.375 CB 1.278 9 residues pruned to eliminate duplicates Z: 30 26.290 2.142 0.893 0.536 0.828 0.621 CA 1.405 30 residues pruned to eliminate duplicates Z: 81 57.298 2.183 0.853 0.680 0.950 0.538 CB 1.412 81 residues pruned to eliminate duplicates Z: 82 53.779 2.167 0.821 0.654 0.926 0.568 CB 1.417 82 residues pruned to eliminate duplicates Z: 26 26.853 2.036 0.905 0.551 0.920 0.680 CB 1.431 26 residues pruned to eliminate duplicates Z: 134 65.948 2.146 0.844 0.572 0.917 0.617 CB 1.469 134 residues pruned to eliminate duplicates Z: 58 47.731 2.227 0.844 0.655 0.895 0.719 CB 1.489 58 residues pruned to eliminate duplicates Z: 22 33.178 2.184 0.964 0.608 1.000 0.762 CB 1.524 22 residues pruned to eliminate duplicates Z: 83 53.262 2.175 0.800 0.663 0.915 0.646 CB 1.412 83 residues pruned to eliminate duplicates Z: 86 50.131 2.114 0.790 0.671 0.871 0.506 CB 1.410 86 residues pruned to eliminate duplicates Z: 23 31.359 2.201 0.985 0.578 0.955 0.636 CB 1.487 23 residues pruned to eliminate duplicates Z: 22 33.703 2.200 0.955 0.601 1.000 0.810 CA 1.554 22 residues pruned to eliminate duplicates Z: 24 31.004 2.151 0.908 0.635 0.957 0.609 CB 1.451 24 residues pruned to eliminate duplicates Z: 82 56.789 2.177 0.825 0.677 0.938 0.605 CB 1.439 82 residues pruned to eliminate duplicates Z: 22 31.127 2.138 1.019 0.641 1.000 0.714 CB 1.379 22 residues pruned to eliminate duplicates Z: 82 54.478 2.173 0.823 0.669 0.926 0.605 CB 1.411 82 residues pruned to eliminate duplicates Z: 82 56.336 2.190 0.792 0.671 0.951 0.617 CB 1.433 82 residues pruned to eliminate duplicates Z: 134 64.682 2.162 0.786 0.560 0.932 0.594 CB 1.469 133 residues pruned to eliminate duplicates Z: 13 17.860 2.248 0.839 0.671 0.917 0.667 CA 1.162 13 residues pruned to eliminate duplicates Z: 126 62.123 2.152 0.788 0.578 0.920 0.560 CB 1.456 126 residues pruned to eliminate duplicates Z: 82 53.957 2.185 0.732 0.675 0.951 0.667 CB 1.418 82 residues pruned to eliminate duplicates Z: 133 63.880 2.157 0.776 0.561 0.932 0.621 CB 1.469 133 residues pruned to eliminate duplicates Z: 63 40.190 2.152 0.668 0.676 0.903 0.548 CB 1.338 63 residues pruned to eliminate duplicates Z: 82 52.917 2.171 0.759 0.645 0.926 0.593 CB 1.452 82 residues pruned to eliminate duplicates Z: 83 51.137 2.159 0.730 0.668 0.915 0.573 CB 1.416 83 residues pruned to eliminate duplicates Z: 63 45.544 2.169 0.684 0.675 0.984 0.581 CB 1.369 63 residues pruned to eliminate duplicates Z: 72 54.356 2.192 0.889 0.673 0.930 0.521 CB 1.429 72 residues pruned to eliminate duplicates Z: 73 53.809 2.172 0.911 0.646 0.931 0.611 CB 1.432 73 residues pruned to eliminate duplicates Z: 82 57.628 2.189 0.873 0.675 0.951 0.593 CB 1.399 82 residues pruned to eliminate duplicates Z: 83 54.485 2.154 0.872 0.673 0.902 0.549 CB 1.409 83 residues pruned to eliminate duplicates Z: 82 53.954 2.172 0.833 0.666 0.914 0.605 CB 1.413 82 residues pruned to eliminate duplicates Z: 77 50.848 2.166 0.854 0.672 0.855 0.500 CB 1.449 77 residues pruned to eliminate duplicates Z: 73 51.038 2.165 0.785 0.683 0.931 0.583 CB 1.414 73 residues pruned to eliminate duplicates Z: 81 55.027 2.177 0.826 0.672 0.913 0.588 CB 1.446 81 residues pruned to eliminate duplicates Z: 81 56.425 2.186 0.828 0.676 0.963 0.625 CB 1.395 81 residues pruned to eliminate duplicates Z: 85 53.229 2.137 0.865 0.667 0.905 0.595 CB 1.380 85 residues pruned to eliminate duplicates Z: 116 55.848 2.127 0.783 0.562 0.904 0.478 CB 1.429 116 residues pruned to eliminate duplicates Z: 63 45.461 2.168 0.820 0.597 0.919 0.597 CB 1.451 63 residues pruned to eliminate duplicates Z: 103 61.780 2.163 0.859 0.618 0.951 0.588 CB 1.431 103 residues pruned to eliminate duplicates Z: 44 35.089 2.125 0.806 0.702 0.953 0.628 CB 1.217 44 residues pruned to eliminate duplicates Z: 83 53.442 2.167 0.750 0.672 0.927 0.561 CB 1.433 83 residues pruned to eliminate duplicates Z: 108 60.596 2.125 0.847 0.653 0.925 0.664 CB 1.400 108 residues pruned to eliminate duplicates Z: 61 48.672 2.177 0.737 0.701 0.967 0.600 CB 1.431 61 residues pruned to eliminate duplicates Z: 45 34.548 2.118 0.859 0.701 0.886 0.568 CB 1.242 45 residues pruned to eliminate duplicates Z: 136 67.928 2.149 0.901 0.584 0.926 0.563 CB 1.426 133 residues pruned to eliminate duplicates Z: 13 23.258 2.253 1.186 0.909 0.917 0.583 CB 1.056 13 residues pruned to eliminate duplicates Z: 80 57.004 2.188 0.904 0.674 0.949 0.570 CB 1.381 80 residues pruned to eliminate duplicates Z: 58 52.594 2.251 0.886 0.649 0.930 0.667 CB 1.536 58 residues pruned to eliminate duplicates Z: 46 33.471 2.105 0.750 0.683 0.911 0.578 CB 1.256 46 residues pruned to eliminate duplicates Z: 51 30.388 2.015 0.784 0.616 0.900 0.520 CB 1.190 51 residues pruned to eliminate duplicates Z: 133 64.262 2.148 0.776 0.589 0.947 0.515 CB 1.422 136 residues pruned to eliminate duplicates Z: 18 23.939 1.924 0.856 0.820 1.000 0.412 CB 1.232 18 residues pruned to eliminate duplicates Z: 72 53.785 2.198 0.839 0.671 0.944 0.563 CB 1.429 72 residues pruned to eliminate duplicates Z: 82 53.542 2.163 0.762 0.637 0.963 0.531 CB 1.426 82 residues pruned to eliminate duplicates Z: 104 57.816 2.129 0.836 0.620 0.913 0.544 CB 1.425 104 residues pruned to eliminate duplicates Z: 49 34.479 2.055 0.790 0.653 0.938 0.583 CB 1.252 49 residues pruned to eliminate duplicates Z: 64 38.595 2.141 0.658 0.661 0.873 0.476 CB 1.352 64 residues pruned to eliminate duplicates Z: 84 52.680 2.178 0.758 0.649 0.928 0.614 CB 1.416 84 residues pruned to eliminate duplicates Z: 122 55.116 2.118 0.806 0.532 0.909 0.587 CB 1.397 122 residues pruned to eliminate duplicates Z: 73 53.701 2.165 0.829 0.672 0.958 0.597 CB 1.422 73 residues pruned to eliminate duplicates Z: 104 54.962 2.149 0.755 0.622 0.913 0.621 CB 1.402 104 residues pruned to eliminate duplicates Z: 47 33.825 2.063 0.779 0.686 0.935 0.696 CB 1.226 47 residues pruned to eliminate duplicates Z: 64 44.015 2.145 0.716 0.671 0.905 0.635 CB 1.422 64 residues pruned to eliminate duplicates Z: 82 55.071 2.179 0.834 0.677 0.914 0.642 CB 1.424 82 residues pruned to eliminate duplicates Z: 84 54.939 2.157 0.785 0.651 0.964 0.578 CB 1.412 84 residues pruned to eliminate duplicates Z: 46 34.494 2.102 0.687 0.677 0.956 0.667 CB 1.289 46 residues pruned to eliminate duplicates Z: 16 9.673 1.956 0.320 0.622 0.800 0.667 CB 1.078 16 residues pruned to eliminate duplicates Z: 18 11.156 1.886 0.378 0.549 0.882 0.706 CB 1.125 18 residues pruned to eliminate duplicates Z: 18 10.731 1.927 0.184 0.556 0.941 0.765 CB 1.148 18 residues pruned to eliminate duplicates Z: 61 46.815 2.170 0.702 0.699 0.950 0.717 CB 1.437 61 residues pruned to eliminate duplicates Z: 48 31.626 2.067 0.740 0.640 0.915 0.553 CB 1.229 48 residues pruned to eliminate duplicates Z: 21 11.754 1.927 0.448 0.585 0.800 0.700 CB 1.085 21 residues pruned to eliminate duplicates Z: 22 10.399 1.830 0.463 0.464 0.857 0.571 CB 1.025 22 residues pruned to eliminate duplicates Z: 30 23.325 2.114 0.618 0.527 0.897 0.586 CB 1.376 30 residues pruned to eliminate duplicates Z: 60 40.270 2.144 0.791 0.449 0.932 0.576 CB 1.543 59 residues pruned to eliminate duplicates Z: 11 16.216 1.848 0.597 0.867 0.900 0.700 CB 1.412 11 residues pruned to eliminate duplicates Z: 127 65.094 2.149 0.852 0.563 0.952 0.595 CB 1.439 127 residues pruned to eliminate duplicates Z: 66 40.132 2.115 0.804 0.637 0.877 0.600 CB 1.309 66 residues pruned to eliminate duplicates Z: 130 63.783 2.147 0.833 0.540 0.930 0.527 CB 1.475 130 residues pruned to eliminate duplicates Z: 62 38.853 2.134 0.748 0.433 0.967 0.574 CB 1.478 62 residues pruned to eliminate duplicates Z: 67 39.845 2.112 0.827 0.453 0.909 0.561 CB 1.467 67 residues pruned to eliminate duplicates Z: 23 25.839 2.099 0.815 0.503 0.909 0.409 CA 1.585 23 residues pruned to eliminate duplicates Z: 60 33.776 2.105 0.663 0.408 0.915 0.542 CB 1.512 60 residues pruned to eliminate duplicates Z: 61 40.141 2.144 0.778 0.455 0.933 0.583 CB 1.525 61 residues pruned to eliminate duplicates Z: 16 18.972 2.101 0.804 0.447 0.867 0.667 CB 1.574 16 residues pruned to eliminate duplicates Z: 30 20.864 2.038 0.581 0.431 0.862 0.552 CB 1.497 30 residues pruned to eliminate duplicates Z: 23 22.113 2.039 0.811 0.455 0.909 0.545 CB 1.470 23 residues pruned to eliminate duplicates Z: 59 35.443 2.104 0.721 0.380 0.931 0.517 CB 1.568 59 residues pruned to eliminate duplicates Z: 62 38.314 2.132 0.759 0.412 0.934 0.541 CB 1.535 62 residues pruned to eliminate duplicates Z: 55 35.151 2.113 0.769 0.398 0.926 0.537 CB 1.540 55 residues pruned to eliminate duplicates Z: 45 29.385 2.052 0.704 0.558 0.909 0.614 CB 1.317 45 residues pruned to eliminate duplicates Z: 55 35.848 2.128 0.734 0.408 0.944 0.593 CB 1.542 55 residues pruned to eliminate duplicates Z: 44 42.828 2.177 1.027 0.439 0.977 0.488 CB 1.614 52 residues pruned to eliminate duplicates Z: 12 14.905 1.841 0.833 0.707 0.818 0.545 CA 1.349 12 residues pruned to eliminate duplicates Z: 53 37.166 2.151 0.777 0.425 0.942 0.577 CB 1.546 53 residues pruned to eliminate duplicates Z: 56 33.484 2.085 0.708 0.379 0.945 0.564 CB 1.527 56 residues pruned to eliminate duplicates Z: 47 38.945 2.189 0.803 0.446 0.957 0.565 CB 1.608 43 residues pruned to eliminate duplicates Z: 14 16.636 1.988 0.779 0.555 0.846 0.538 CB 1.462 14 residues pruned to eliminate duplicates Z: 64 36.375 2.107 0.785 0.419 0.905 0.524 CB 1.465 58 residues pruned to eliminate duplicates Z: 8 9.928 1.914 0.979 0.445 1.000 0.714 CA 1.048 8 residues pruned to eliminate duplicates Z: 60 32.251 2.081 0.831 0.388 0.847 0.508 CB 1.464 60 residues pruned to eliminate duplicates Z: 57 36.072 2.106 0.820 0.442 0.911 0.554 CB 1.466 57 residues pruned to eliminate duplicates Z: 64 32.025 2.027 0.793 0.394 0.873 0.508 CB 1.423 64 residues pruned to eliminate duplicates Z: 52 39.095 2.160 0.831 0.433 0.941 0.569 CB 1.577 54 residues pruned to eliminate duplicates Z: 10 12.704 1.708 0.964 0.581 0.889 0.778 CA 1.313 10 residues pruned to eliminate duplicates Z: 52 38.201 2.167 0.861 0.418 0.941 0.549 CB 1.534 52 residues pruned to eliminate duplicates Z: 31 27.736 2.158 0.888 0.378 0.900 0.600 CA 1.573 31 residues pruned to eliminate duplicates Z: 130 63.014 2.159 0.816 0.548 0.907 0.605 CB 1.488 130 residues pruned to eliminate duplicates Z: 34 24.453 2.103 0.837 0.321 0.848 0.394 CB 1.582 34 residues pruned to eliminate duplicates Z: 130 64.484 2.167 0.801 0.554 0.930 0.620 CB 1.484 130 residues pruned to eliminate duplicates Z: 31 24.299 2.149 0.951 0.332 0.800 0.500 CA 1.590 31 residues pruned to eliminate duplicates Z: 35 23.559 2.059 0.854 0.343 0.853 0.500 CA 1.473 35 residues pruned to eliminate duplicates Z: 54 36.727 2.111 0.870 0.413 0.887 0.547 CB 1.578 54 residues pruned to eliminate duplicates Z: 32 24.031 2.078 0.841 0.353 0.839 0.452 CA 1.578 32 residues pruned to eliminate duplicates Z: 134 61.863 2.169 0.812 0.560 0.872 0.594 CB 1.477 134 residues pruned to eliminate duplicates Z: 61 39.011 2.131 0.728 0.436 0.917 0.583 CB 1.594 61 residues pruned to eliminate duplicates Z: 61 36.032 2.137 0.763 0.435 0.867 0.550 CB 1.524 61 residues pruned to eliminate duplicates Z: 60 37.823 2.106 0.787 0.437 0.898 0.492 CB 1.555 60 residues pruned to eliminate duplicates Z: 53 38.204 2.148 0.882 0.394 0.923 0.500 CB 1.589 53 residues pruned to eliminate duplicates Z: 109 52.281 2.130 0.729 0.519 0.907 0.574 CB 1.477 109 residues pruned to eliminate duplicates Z: 61 38.935 2.123 0.764 0.459 0.933 0.617 CB 1.499 61 residues pruned to eliminate duplicates Z: 51 32.665 2.076 0.843 0.400 0.860 0.440 CB 1.560 51 residues pruned to eliminate duplicates Z: 30 28.830 2.185 0.844 0.403 0.897 0.552 CB 1.641 30 residues pruned to eliminate duplicates Z: 62 39.115 2.137 0.775 0.432 0.902 0.590 CB 1.571 62 residues pruned to eliminate duplicates Z: 113 55.003 2.148 0.799 0.549 0.884 0.607 CB 1.450 114 residues pruned to eliminate duplicates Z: 6 5.044 1.749 1.078 0.291 0.800 0.600 CA 0.981 5 residues pruned to eliminate duplicates Z: 11 25.887 2.214 0.943 0.906 0.900 0.700 CA 1.504 11 residues pruned to eliminate duplicates Z: 14 14.683 2.066 0.495 0.634 0.769 0.615 CA 1.512 14 residues pruned to eliminate duplicates Z: 10 22.298 2.292 0.734 0.798 0.889 0.556 CA 1.621 10 residues pruned to eliminate duplicates Z: 12 27.579 2.218 0.790 0.769 1.000 0.818 CB 1.650 12 residues pruned to eliminate duplicates Z: 15 18.587 2.045 0.974 0.650 0.857 0.571 CB 1.248 15 residues pruned to eliminate duplicates Z: 12 16.719 2.107 0.725 0.654 0.818 0.545 CB 1.470 12 residues pruned to eliminate duplicates Z: 13 17.194 2.177 0.808 0.714 0.750 0.417 CB 1.385 13 residues pruned to eliminate duplicates Z: 12 18.983 2.116 0.823 0.742 0.727 0.545 CA 1.643 12 residues pruned to eliminate duplicates Z: 35 21.078 2.067 0.533 0.423 0.882 0.500 CB 1.401 33 residues pruned to eliminate duplicates Z: 11 23.904 2.260 0.868 0.825 0.800 0.700 CA 1.689 11 residues pruned to eliminate duplicates Z: 35 21.158 2.054 0.515 0.498 0.853 0.441 CB 1.370 35 residues pruned to eliminate duplicates Z: 34 22.215 2.078 0.461 0.465 0.879 0.576 CB 1.502 34 residues pruned to eliminate duplicates Z: 38 23.134 2.028 0.624 0.480 0.865 0.568 CB 1.363 47 residues pruned to eliminate duplicates Z: 7 4.989 1.556 0.225 0.654 1.000 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 22 16.469 2.038 0.411 0.436 0.905 0.667 CB 1.475 22 residues pruned to eliminate duplicates Z: 10 3.547 1.823 0.459 0.217 0.778 0.222 CB 0.797 10 residues pruned to eliminate duplicates Z: 11 5.832 1.843 0.430 0.332 0.800 0.500 CB 1.052 11 residues pruned to eliminate duplicates Z: 23 15.759 2.033 0.371 0.491 0.818 0.545 CA 1.487 23 residues pruned to eliminate duplicates Z: 22 18.159 2.004 0.527 0.547 0.810 0.619 CB 1.528 22 residues pruned to eliminate duplicates Z: 24 23.910 2.056 0.657 0.548 0.913 0.652 CB 1.529 24 residues pruned to eliminate duplicates Z: 23 18.358 2.004 0.563 0.491 0.864 0.727 CA 1.460 23 residues pruned to eliminate duplicates Z: 20 17.785 2.091 0.571 0.475 0.842 0.526 CB 1.513 20 residues pruned to eliminate duplicates Z: 17 14.428 2.120 0.415 0.441 0.875 0.625 CB 1.462 17 residues pruned to eliminate duplicates Z: 20 22.111 2.156 0.433 0.585 0.947 0.579 CB 1.597 20 residues pruned to eliminate duplicates Z: 21 22.993 2.025 0.566 0.597 1.000 0.600 CA 1.478 21 residues pruned to eliminate duplicates Z: 21 21.800 1.970 0.679 0.570 0.950 0.500 CB 1.449 21 residues pruned to eliminate duplicates Z: 24 19.938 2.010 0.534 0.473 0.913 0.478 CA 1.517 62 residues pruned to eliminate duplicates Z: 23 21.455 2.097 0.651 0.491 0.864 0.591 CB 1.544 23 residues pruned to eliminate duplicates Z: 19 15.450 2.002 0.346 0.516 0.944 0.722 CA 1.408 19 residues pruned to eliminate duplicates Z: 23 21.904 2.137 0.495 0.510 0.909 0.591 CB 1.593 23 residues pruned to eliminate duplicates Z: 23 19.490 2.102 0.401 0.513 0.909 0.591 CA 1.533 23 residues pruned to eliminate duplicates Z: 27 16.628 1.949 0.325 0.466 0.923 0.538 CB 1.416 27 residues pruned to eliminate duplicates Z: 24 21.906 2.055 0.575 0.572 0.870 0.565 CA 1.514 24 residues pruned to eliminate duplicates Z: 26 20.877 2.032 0.484 0.497 0.920 0.600 CA 1.510 26 residues pruned to eliminate duplicates Z: 26 21.359 2.024 0.422 0.521 1.000 0.640 CA 1.454 26 residues pruned to eliminate duplicates Z: 27 27.563 2.132 0.691 0.515 0.962 0.654 CB 1.537 Z: 12 26.801 2.152 1.301 0.761 0.818 0.636 CA 1.581 12 residues pruned to eliminate duplicates Z: 19 29.222 2.153 1.028 0.573 0.889 0.556 CA 1.654 24 residues pruned to eliminate duplicates Z: 11 27.632 2.091 1.039 0.831 1.000 0.800 CB 1.539 11 residues pruned to eliminate duplicates Z: 36 26.239 1.950 0.632 0.543 0.943 0.600 CB 1.418 28 residues pruned to eliminate duplicates Z: 10 27.439 2.121 1.470 0.846 0.889 0.556 CB 1.460 10 residues pruned to eliminate duplicates Z: 27 26.586 2.057 0.746 0.478 0.962 0.615 CB 1.544 32 residues pruned to eliminate duplicates Z: 10 33.627 2.115 1.532 0.887 1.000 0.889 CB 1.509 12 residues pruned to eliminate duplicates Z: 11 28.083 2.159 1.283 0.826 0.900 0.500 CB 1.510 11 residues pruned to eliminate duplicates Z: 28 29.585 2.120 0.870 0.475 0.963 0.593 CB 1.529 28 residues pruned to eliminate duplicates Z: 33 31.785 2.034 0.703 0.588 0.969 0.656 CB 1.538 29 residues pruned to eliminate duplicates Z: 14 22.790 1.952 1.202 0.689 0.923 0.538 CB 1.340 14 residues pruned to eliminate duplicates Z: 20 26.420 2.110 0.906 0.595 0.895 0.368 CB 1.538 23 residues pruned to eliminate duplicates Z: 12 12.065 1.798 0.751 0.559 0.818 0.636 CA 1.333 12 residues pruned to eliminate duplicates Z: 33 23.178 1.990 0.645 0.474 0.844 0.500 CB 1.523 33 residues pruned to eliminate duplicates Z: 34 29.774 2.017 0.846 0.540 0.939 0.485 CB 1.425 30 residues pruned to eliminate duplicates Z: 14 15.535 1.760 0.455 0.818 1.000 0.692 CB 1.277 12 residues pruned to eliminate duplicates Z: 14 10.907 1.833 0.185 0.747 0.923 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 34 32.307 1.983 0.861 0.577 0.970 0.485 CB 1.459 35 residues pruned to eliminate duplicates Z: 13 16.061 1.649 0.765 0.862 0.917 0.667 CA 1.276 13 residues pruned to eliminate duplicates Z: 32 26.112 1.986 0.754 0.577 0.903 0.548 CB 1.385 32 residues pruned to eliminate duplicates Z: 10 17.507 1.859 0.848 0.794 1.000 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 34 25.296 1.937 0.800 0.562 0.879 0.576 CB 1.353 34 residues pruned to eliminate duplicates Z: 15 11.611 1.731 0.653 0.706 0.786 0.643 CB 1.145 15 residues pruned to eliminate duplicates Z: 10 18.947 1.813 0.948 0.818 1.000 0.778 CB 1.357 10 residues pruned to eliminate duplicates Z: 11 16.895 1.745 0.901 0.899 0.900 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 35 29.335 1.967 0.842 0.598 0.912 0.618 CB 1.387 35 residues pruned to eliminate duplicates Z: 12 19.320 1.739 1.051 0.867 0.909 0.909 CB 1.314 12 residues pruned to eliminate duplicates Z: 14 16.671 1.689 0.878 0.854 0.846 0.692 CA 1.272 14 residues pruned to eliminate duplicates Z: 6 7.030 1.708 0.782 0.585 0.800 0.400 CB 1.190 6 residues pruned to eliminate duplicates Z: 74 48.108 2.124 0.964 0.606 0.849 0.562 CB 1.437 74 residues pruned to eliminate duplicates Z: 104 53.856 2.107 0.779 0.631 0.864 0.553 CB 1.449 104 residues pruned to eliminate duplicates Z: 7 7.752 1.931 0.862 0.406 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 24 21.949 2.113 0.773 0.516 0.783 0.478 CA 1.536 24 residues pruned to eliminate duplicates Z: 105 62.801 2.138 0.872 0.644 0.885 0.644 CB 1.520 105 residues pruned to eliminate duplicates Z: 23 22.772 2.144 0.759 0.494 0.864 0.500 CA 1.499 23 residues pruned to eliminate duplicates Z: 17 20.650 2.131 0.748 0.492 0.875 0.625 CB 1.597 17 residues pruned to eliminate duplicates Z: 16 28.190 2.247 0.772 0.539 1.000 0.467 CA 1.761 16 residues pruned to eliminate duplicates Z: 15 27.201 2.282 0.895 0.524 1.000 0.714 CA 1.641 15 residues pruned to eliminate duplicates Z: 59 47.245 2.184 0.781 0.670 0.914 0.603 CB 1.491 59 residues pruned to eliminate duplicates Z: 16 22.156 2.161 0.803 0.527 0.867 0.400 CB 1.649 16 residues pruned to eliminate duplicates Z: 17 20.369 2.111 0.901 0.469 0.938 0.625 CA 1.396 17 residues pruned to eliminate duplicates Z: 17 23.883 2.127 0.868 0.508 0.938 0.625 CB 1.590 17 residues pruned to eliminate duplicates Z: 24 26.593 2.180 0.953 0.463 0.870 0.609 CA 1.555 24 residues pruned to eliminate duplicates Z: 17 20.319 2.135 0.719 0.522 0.875 0.625 CA 1.547 17 residues pruned to eliminate duplicates Z: 22 25.192 2.161 0.864 0.557 0.810 0.619 CA 1.595 22 residues pruned to eliminate duplicates Z: 16 18.997 2.169 0.564 0.549 0.933 0.733 CA 1.477 16 residues pruned to eliminate duplicates Z: 15 24.262 2.297 0.950 0.530 0.857 0.429 CA 1.640 15 residues pruned to eliminate duplicates Z: 24 24.477 2.111 0.728 0.564 0.870 0.696 CA 1.512 24 residues pruned to eliminate duplicates Z: 55 37.553 2.064 0.791 0.645 0.889 0.593 CB 1.358 55 residues pruned to eliminate duplicates Z: 13 19.362 2.169 0.702 0.648 0.917 0.500 CA 1.438 13 residues pruned to eliminate duplicates Z: 54 42.543 2.105 0.977 0.672 0.887 0.566 CB 1.351 54 residues pruned to eliminate duplicates Z: 15 12.023 1.991 0.189 0.705 0.857 0.500 CA 1.314 15 residues pruned to eliminate duplicates Z: 13 12.856 2.128 0.367 0.633 0.833 0.583 CA 1.351 13 residues pruned to eliminate duplicates Z: 59 39.608 2.145 0.698 0.613 0.914 0.603 CB 1.404 59 residues pruned to eliminate duplicates Z: 25 24.455 2.094 0.687 0.616 0.917 0.667 CB 1.381 25 residues pruned to eliminate duplicates Z: 54 42.727 2.118 0.830 0.659 0.943 0.660 CB 1.385 54 residues pruned to eliminate duplicates Z: 13 16.262 2.171 0.663 0.598 0.917 0.500 CA 1.292 13 residues pruned to eliminate duplicates Z: 54 44.164 2.107 0.927 0.666 0.887 0.660 CB 1.446 54 residues pruned to eliminate duplicates Z: 19 21.777 2.081 0.699 0.667 0.889 0.556 CB 1.399 19 residues pruned to eliminate duplicates Z: 25 22.230 2.014 0.587 0.609 0.958 0.542 CB 1.336 25 residues pruned to eliminate duplicates Z: 25 22.122 1.981 0.657 0.627 0.917 0.625 CA 1.332 25 residues pruned to eliminate duplicates Z: 65 48.442 2.094 0.943 0.718 0.875 0.641 CB 1.396 65 residues pruned to eliminate duplicates Z: 54 43.668 2.120 0.956 0.690 0.925 0.509 CB 1.315 54 residues pruned to eliminate duplicates Z: 53 41.083 2.129 0.894 0.657 0.885 0.596 CB 1.380 53 residues pruned to eliminate duplicates Z: 53 43.719 2.153 0.824 0.687 0.942 0.635 CB 1.380 53 residues pruned to eliminate duplicates Z: 48 43.670 2.174 0.898 0.709 0.894 0.617 CB 1.429 48 residues pruned to eliminate duplicates Z: 97 54.611 2.099 0.791 0.632 0.896 0.594 CB 1.462 97 residues pruned to eliminate duplicates Z: 112 54.960 2.095 0.771 0.562 0.892 0.495 CB 1.485 112 residues pruned to eliminate duplicates Z: 58 46.904 2.169 0.805 0.657 0.965 0.649 CB 1.422 58 residues pruned to eliminate duplicates Z: 37 38.992 2.134 1.001 0.696 0.917 0.667 CB 1.388 37 residues pruned to eliminate duplicates Z: 64 47.747 2.085 0.956 0.700 0.889 0.619 CB 1.383 64 residues pruned to eliminate duplicates Z: 58 42.122 2.081 0.998 0.626 0.877 0.561 CB 1.359 58 residues pruned to eliminate duplicates Z: 64 44.475 2.076 0.832 0.672 0.921 0.619 CB 1.365 64 residues pruned to eliminate duplicates Z: 48 43.598 2.166 0.966 0.706 0.915 0.660 CB 1.353 48 residues pruned to eliminate duplicates Z: 116 65.320 2.101 0.918 0.615 0.948 0.539 CB 1.430 116 residues pruned to eliminate duplicates Z: 55 45.159 2.128 0.964 0.649 0.926 0.704 CB 1.381 55 residues pruned to eliminate duplicates Z: 64 46.532 2.083 0.881 0.715 0.889 0.683 CB 1.386 64 residues pruned to eliminate duplicates Z: 39 38.197 2.092 0.937 0.654 0.947 0.553 CB 1.399 39 residues pruned to eliminate duplicates Z: 62 54.530 2.114 0.988 0.727 0.934 0.721 CB 1.449 62 residues pruned to eliminate duplicates Z: 63 50.247 2.097 0.935 0.711 0.919 0.565 CB 1.412 63 residues pruned to eliminate duplicates Z: 35 39.711 2.118 1.028 0.645 0.971 0.706 CB 1.427 35 residues pruned to eliminate duplicates Z: 24 26.441 2.044 0.911 0.621 0.957 0.522 CA 1.316 24 residues pruned to eliminate duplicates Z: 131 61.828 2.088 0.816 0.544 0.915 0.585 CB 1.495 131 residues pruned to eliminate duplicates Z: 99 55.713 2.094 0.829 0.560 0.918 0.582 CB 1.510 99 residues pruned to eliminate duplicates Z: 85 54.296 2.086 0.802 0.681 0.929 0.667 CB 1.437 85 residues pruned to eliminate duplicates Z: 81 56.959 2.134 0.863 0.675 0.938 0.625 CB 1.454 81 residues pruned to eliminate duplicates Z: 54 46.703 2.124 1.002 0.672 0.925 0.604 CB 1.392 54 residues pruned to eliminate duplicates Z: 115 61.915 2.110 0.863 0.574 0.930 0.579 CB 1.477 115 residues pruned to eliminate duplicates Z: 36 42.733 2.167 0.974 0.687 0.971 0.714 CB 1.465 36 residues pruned to eliminate duplicates Z: 63 51.019 2.117 0.921 0.705 0.935 0.613 CB 1.413 63 residues pruned to eliminate duplicates Z: 69 39.627 2.039 0.812 0.608 0.882 0.588 CB 1.331 69 residues pruned to eliminate duplicates Z: 48 43.058 2.110 0.895 0.710 0.894 0.617 CB 1.453 48 residues pruned to eliminate duplicates Z: 51 43.344 2.140 0.877 0.606 0.920 0.500 CA 1.500 51 residues pruned to eliminate duplicates Z: 114 58.103 2.123 0.819 0.557 0.920 0.549 CB 1.456 114 residues pruned to eliminate duplicates Z: 81 52.528 2.096 0.797 0.653 0.900 0.663 CB 1.502 81 residues pruned to eliminate duplicates Z: 111 53.185 2.094 0.810 0.541 0.891 0.555 CB 1.443 111 residues pruned to eliminate duplicates Z: 38 34.942 2.101 0.895 0.642 0.919 0.730 CA 1.375 38 residues pruned to eliminate duplicates Z: 65 46.875 2.095 0.751 0.713 0.922 0.688 CB 1.429 65 residues pruned to eliminate duplicates Z: 69 45.318 2.086 0.791 0.676 0.882 0.603 CB 1.418 69 residues pruned to eliminate duplicates Z: 85 49.643 2.111 0.724 0.671 0.905 0.607 CB 1.405 85 residues pruned to eliminate duplicates Z: 85 52.692 2.084 0.774 0.633 0.940 0.500 CB 1.460 85 residues pruned to eliminate duplicates Z: 66 39.889 2.053 0.803 0.474 0.892 0.477 CB 1.538 66 residues pruned to eliminate duplicates Z: 64 46.784 2.090 0.806 0.700 0.921 0.619 CB 1.413 64 residues pruned to eliminate duplicates Z: 16 11.018 1.765 0.456 0.543 0.800 0.467 CB 1.327 16 residues pruned to eliminate duplicates Z: 34 31.218 2.047 0.767 0.668 0.879 0.576 CB 1.464 34 residues pruned to eliminate duplicates Z: 48 42.781 2.101 0.958 0.690 0.872 0.553 CB 1.460 48 residues pruned to eliminate duplicates Z: 37 28.987 1.910 0.716 0.665 0.889 0.556 CA 1.423 37 residues pruned to eliminate duplicates Z: 33 30.555 2.050 0.822 0.646 0.875 0.500 CB 1.441 33 residues pruned to eliminate duplicates Z: 66 47.200 2.103 0.790 0.702 0.938 0.615 CB 1.379 66 residues pruned to eliminate duplicates Z: 111 61.012 2.139 0.790 0.588 0.945 0.655 CB 1.477 111 residues pruned to eliminate duplicates Z: 69 35.239 2.018 0.680 0.449 0.912 0.426 CB 1.457 69 residues pruned to eliminate duplicates Z: 62 39.259 2.076 0.815 0.506 0.869 0.475 CB 1.526 62 residues pruned to eliminate duplicates Z: 115 61.973 2.108 0.843 0.584 0.939 0.535 CB 1.468 115 residues pruned to eliminate duplicates Z: 61 45.867 2.101 0.874 0.505 0.967 0.450 CB 1.548 61 residues pruned to eliminate duplicates Z: 69 52.473 2.127 0.847 0.648 0.956 0.691 CB 1.477 69 residues pruned to eliminate duplicates Z: 34 32.584 2.050 0.784 0.635 0.939 0.515 CB 1.455 34 residues pruned to eliminate duplicates Z: 81 50.669 2.116 0.702 0.666 0.938 0.637 CB 1.440 81 residues pruned to eliminate duplicates Z: 116 54.610 2.091 0.798 0.568 0.878 0.583 CB 1.444 116 residues pruned to eliminate duplicates Z: 62 39.682 2.069 0.821 0.522 0.934 0.410 CB 1.412 62 residues pruned to eliminate duplicates Z: 62 42.259 2.082 0.870 0.514 0.934 0.459 CB 1.467 62 residues pruned to eliminate duplicates Z: 71 44.679 2.057 0.789 0.604 0.900 0.586 CB 1.460 71 residues pruned to eliminate duplicates Z: 32 26.951 2.026 0.742 0.619 0.806 0.452 CB 1.520 32 residues pruned to eliminate duplicates Z: 67 42.103 2.084 0.792 0.500 0.909 0.515 CB 1.525 67 residues pruned to eliminate duplicates Z: 35 31.885 2.022 0.808 0.623 0.912 0.500 CB 1.462 35 residues pruned to eliminate duplicates Z: 61 36.644 2.076 0.699 0.513 0.867 0.550 CB 1.528 61 residues pruned to eliminate duplicates Z: 112 60.098 2.122 0.846 0.588 0.919 0.532 CB 1.457 112 residues pruned to eliminate duplicates Z: 62 40.628 2.083 0.742 0.517 0.934 0.475 CB 1.509 62 residues pruned to eliminate duplicates Z: 36 24.357 2.079 0.733 0.372 0.829 0.486 CB 1.581 36 residues pruned to eliminate duplicates Z: 35 29.684 2.111 0.803 0.405 0.941 0.441 CB 1.571 35 residues pruned to eliminate duplicates Z: 36 27.078 2.076 0.781 0.395 0.886 0.457 CB 1.562 36 residues pruned to eliminate duplicates Z: 51 39.011 2.115 0.789 0.451 0.980 0.540 CB 1.564 51 residues pruned to eliminate duplicates Z: 35 29.147 2.101 0.776 0.403 0.941 0.500 CB 1.577 35 residues pruned to eliminate duplicates Z: 92 53.186 2.092 0.814 0.574 0.934 0.593 CB 1.464 92 residues pruned to eliminate duplicates Z: 113 62.595 2.129 0.859 0.586 0.929 0.562 CB 1.482 113 residues pruned to eliminate duplicates Z: 37 27.054 2.049 0.785 0.409 0.861 0.528 CB 1.576 37 residues pruned to eliminate duplicates Z: 99 50.479 2.070 0.829 0.535 0.898 0.541 CB 1.450 99 residues pruned to eliminate duplicates Z: 37 26.414 2.040 0.770 0.398 0.861 0.389 CB 1.577 37 residues pruned to eliminate duplicates Z: 61 42.568 2.092 0.830 0.528 0.933 0.450 CB 1.496 61 residues pruned to eliminate duplicates Z: 63 43.093 2.063 0.879 0.516 0.952 0.532 CB 1.460 63 residues pruned to eliminate duplicates Z: 38 27.531 2.070 0.837 0.369 0.892 0.486 CB 1.536 38 residues pruned to eliminate duplicates Z: 62 44.465 2.108 0.860 0.504 0.934 0.508 CB 1.547 62 residues pruned to eliminate duplicates Z: 50 42.731 2.145 0.879 0.470 0.980 0.531 CB 1.594 50 residues pruned to eliminate duplicates Z: 66 41.390 2.056 0.862 0.470 0.908 0.508 CB 1.524 66 residues pruned to eliminate duplicates Z: 29 23.876 2.074 0.822 0.395 0.857 0.536 CA 1.556 29 residues pruned to eliminate duplicates Z: 117 60.045 2.122 0.838 0.579 0.879 0.595 CB 1.507 117 residues pruned to eliminate duplicates Z: 27 20.801 1.952 0.846 0.388 0.923 0.538 CA 1.382 27 residues pruned to eliminate duplicates Z: 26 25.299 2.032 0.995 0.453 0.880 0.440 CB 1.487 26 residues pruned to eliminate duplicates Z: 62 43.130 2.069 0.854 0.496 0.934 0.443 CB 1.547 62 residues pruned to eliminate duplicates Z: 114 65.935 2.121 0.857 0.606 0.947 0.566 CB 1.503 114 residues pruned to eliminate duplicates Z: 61 42.760 2.088 0.768 0.519 0.950 0.483 CB 1.545 61 residues pruned to eliminate duplicates Z: 36 29.521 2.099 0.802 0.422 0.886 0.571 CA 1.614 36 residues pruned to eliminate duplicates Z: 61 40.835 2.100 0.699 0.534 0.917 0.500 CB 1.559 61 residues pruned to eliminate duplicates Z: 16 16.129 2.055 0.708 0.378 0.867 0.467 CA 1.559 16 residues pruned to eliminate duplicates Z: 97 59.554 2.131 0.767 0.591 0.958 0.604 CB 1.544 97 residues pruned to eliminate duplicates Z: 36 30.958 2.067 0.874 0.457 0.943 0.429 CB 1.498 36 residues pruned to eliminate duplicates Z: 116 62.067 2.100 0.839 0.579 0.930 0.600 CB 1.492 116 residues pruned to eliminate duplicates Z: 32 32.283 2.044 0.911 0.455 1.000 0.452 CB 1.555 32 residues pruned to eliminate duplicates Z: 51 37.648 2.104 0.762 0.485 0.960 0.540 CB 1.518 51 residues pruned to eliminate duplicates Z: 32 29.649 2.058 0.835 0.437 0.968 0.484 CB 1.555 32 residues pruned to eliminate duplicates Z: 16 18.554 2.056 0.560 0.570 0.933 0.533 CB 1.497 16 residues pruned to eliminate duplicates Z: 17 18.847 2.063 0.679 0.567 1.000 0.562 CB 1.274 17 residues pruned to eliminate duplicates Z: 23 19.733 1.975 0.640 0.573 0.909 0.500 CB 1.332 22 residues pruned to eliminate duplicates Z: 13 20.091 2.131 0.558 0.815 1.000 0.333 CA 1.329 13 residues pruned to eliminate duplicates Z: 24 15.487 2.027 0.462 0.433 0.957 0.478 CB 1.222 24 residues pruned to eliminate duplicates Z: 30 19.339 2.031 0.587 0.418 0.931 0.483 CB 1.304 30 residues pruned to eliminate duplicates Z: 37 24.815 2.053 0.626 0.469 0.972 0.528 CB 1.315 37 residues pruned to eliminate duplicates Z: 19 15.862 2.003 0.431 0.602 1.000 0.389 CB 1.183 19 residues pruned to eliminate duplicates Z: 14 25.395 2.134 0.963 0.627 1.000 0.615 CB 1.492 14 residues pruned to eliminate duplicates Z: 40 24.523 1.981 0.577 0.465 0.974 0.385 CB 1.337 40 residues pruned to eliminate duplicates Z: 24 20.454 1.951 0.695 0.552 1.000 0.478 CB 1.226 24 residues pruned to eliminate duplicates Z: 58 34.092 2.059 0.721 0.523 0.895 0.509 CB 1.393 23 residues pruned to eliminate duplicates Z: 6 3.889 1.279 0.908 0.472 0.800 0.600 CA 0.917 6 residues pruned to eliminate duplicates Z: 21 23.424 2.045 0.697 0.535 0.950 0.600 CA 1.536 21 residues pruned to eliminate duplicates Z: 21 24.122 2.057 0.653 0.574 1.000 0.700 CA 1.477 21 residues pruned to eliminate duplicates Z: 23 20.842 1.983 0.604 0.523 0.955 0.591 CA 1.431 23 residues pruned to eliminate duplicates Z: 20 24.380 2.100 0.754 0.533 1.000 0.684 CA 1.470 20 residues pruned to eliminate duplicates Z: 21 21.831 2.028 0.803 0.515 0.900 0.650 CB 1.461 21 residues pruned to eliminate duplicates Z: 21 20.924 2.031 0.699 0.531 0.900 0.650 CA 1.461 21 residues pruned to eliminate duplicates Z: 23 18.949 2.001 0.604 0.479 0.864 0.455 CA 1.488 23 residues pruned to eliminate duplicates Z: 18 12.076 1.821 0.363 0.438 0.882 0.588 CA 1.425 18 residues pruned to eliminate duplicates Z: 22 20.999 1.999 0.548 0.529 1.000 0.667 CA 1.440 22 residues pruned to eliminate duplicates Z: 21 20.710 2.017 0.559 0.541 1.000 0.700 CA 1.414 21 residues pruned to eliminate duplicates Z: 15 14.729 1.980 0.477 0.522 0.929 0.500 CB 1.417 15 residues pruned to eliminate duplicates Z: 24 22.100 2.037 0.673 0.511 0.913 0.565 CA 1.466 24 residues pruned to eliminate duplicates Z: 25 21.920 1.998 0.725 0.525 0.875 0.625 CA 1.447 25 residues pruned to eliminate duplicates Z: 25 19.218 1.992 0.527 0.565 0.917 0.625 CA 1.320 25 residues pruned to eliminate duplicates Z: 52 27.351 1.913 0.588 0.526 0.843 0.608 CB 1.457 52 residues pruned to eliminate duplicates Z: 9 7.100 1.882 0.352 0.341 0.875 0.625 CB 1.341 9 residues pruned to eliminate duplicates Z: 23 23.387 2.068 0.551 0.542 1.000 0.727 CA 1.491 23 residues pruned to eliminate duplicates Z: 50 30.918 2.000 0.520 0.562 0.918 0.653 CB 1.490 50 residues pruned to eliminate duplicates Z: 10 17.007 2.090 0.605 0.814 0.889 0.667 CB 1.447 10 residues pruned to eliminate duplicates Z: 20 19.915 1.963 0.692 0.640 0.895 0.632 CB 1.349 20 residues pruned to eliminate duplicates Z: 21 16.337 1.942 0.322 0.628 0.900 0.750 CB 1.402 21 residues pruned to eliminate duplicates Z: 14 13.743 1.930 0.441 0.626 0.846 0.692 CB 1.438 14 residues pruned to eliminate duplicates Z: 36 23.425 2.012 0.464 0.578 0.857 0.571 CB 1.455 36 residues pruned to eliminate duplicates Z: 18 15.821 1.860 0.630 0.588 0.882 0.529 CB 1.318 18 residues pruned to eliminate duplicates Z: 28 17.565 1.905 0.496 0.556 0.852 0.593 CB 1.318 28 residues pruned to eliminate duplicates Z: 21 14.930 1.788 0.531 0.533 0.900 0.650 CB 1.313 21 residues pruned to eliminate duplicates Z: 38 19.658 1.861 0.415 0.512 0.946 0.676 CB 1.282 38 residues pruned to eliminate duplicates Z: 20 17.989 1.855 0.590 0.593 0.947 0.579 CB 1.351 20 residues pruned to eliminate duplicates Z: 20 17.212 1.966 0.376 0.601 0.947 0.684 CB 1.399 20 residues pruned to eliminate duplicates Z: 30 22.351 1.968 0.595 0.558 0.931 0.690 CB 1.342 30 residues pruned to eliminate duplicates Z: 29 21.561 1.987 0.437 0.587 0.964 0.679 CB 1.361 29 residues pruned to eliminate duplicates Z: 31 17.473 1.914 0.430 0.529 0.900 0.567 CB 1.258 31 residues pruned to eliminate duplicates Z: 34 16.439 1.887 0.403 0.495 0.848 0.636 CB 1.280 34 residues pruned to eliminate duplicates Z: 30 17.259 1.937 0.387 0.567 0.862 0.586 CB 1.297 30 residues pruned to eliminate duplicates Z: 16 11.664 1.875 0.356 0.503 0.867 0.533 CB 1.363 16 residues pruned to eliminate duplicates Z: 10 13.831 1.911 0.695 0.640 0.889 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 19 10.372 1.728 0.498 0.381 0.833 0.500 CB 1.286 19 residues pruned to eliminate duplicates Z: 18 12.643 1.833 0.467 0.473 0.824 0.471 CB 1.423 18 residues pruned to eliminate duplicates Z: 29 12.026 1.793 0.418 0.424 0.857 0.571 CB 1.129 29 residues pruned to eliminate duplicates Z: 13 9.119 1.795 0.305 0.451 0.917 0.583 CA 1.288 13 residues pruned to eliminate duplicates Z: 7 14.384 2.138 0.264 0.853 1.000 0.833 CB 1.606 7 residues pruned to eliminate duplicates Z: 21 15.066 1.916 0.413 0.556 1.000 0.550 CB 1.178 22 residues pruned to eliminate duplicates Z: 13 17.460 1.853 0.684 0.871 1.000 0.833 CB 1.179 13 residues pruned to eliminate duplicates Z: 15 14.915 1.844 0.440 0.743 0.929 0.857 CB 1.301 15 residues pruned to eliminate duplicates Z: 12 18.461 1.920 0.556 0.868 1.000 0.636 CB 1.363 12 residues pruned to eliminate duplicates Z: 16 16.413 1.867 0.311 0.768 1.000 0.800 CB 1.366 16 residues pruned to eliminate duplicates Z: 16 17.987 1.926 0.443 0.750 1.000 0.733 CB 1.337 16 residues pruned to eliminate duplicates Z: 18 15.596 1.804 0.516 0.793 1.000 0.588 CB 1.069 17 residues pruned to eliminate duplicates Z: 6 5.364 1.677 -0.051 0.845 1.000 0.600 CB 1.121 6 residues pruned to eliminate duplicates Z: 38 23.613 1.941 0.383 0.596 0.973 0.595 CB 1.357 39 residues pruned to eliminate duplicates Z: 7 5.056 1.539 0.368 0.835 0.833 0.667 CB 0.881 5 residues pruned to eliminate duplicates Z: 6 6.061 1.668 0.286 0.850 1.000 0.600 CB 0.935 6 residues pruned to eliminate duplicates 411 residues left after pruning, divided into chains as follows: A: 16 B: 158 C: 32 D: 145 E: 60 CC for partial structure against native data = 41.76 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.454, Connect. = 0.700 for dens.mod. cycle 1 = 0.303, Contrast = 0.521, Connect. = 0.726 for dens.mod. cycle 2 = 0.303, Contrast = 0.627, Connect. = 0.760 for dens.mod. cycle 3 = 0.303, Contrast = 0.635, Connect. = 0.761 for dens.mod. cycle 4 = 0.303, Contrast = 0.648, Connect. = 0.763 for dens.mod. cycle 5 = 0.303, Contrast = 0.652, Connect. = 0.765 for dens.mod. cycle 6 = 0.303, Contrast = 0.658, Connect. = 0.766 for dens.mod. cycle 7 = 0.303, Contrast = 0.660, Connect. = 0.767 for dens.mod. cycle 8 = 0.303, Contrast = 0.663, Connect. = 0.768 for dens.mod. cycle 9 = 0.303, Contrast = 0.664, Connect. = 0.769 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.37 - 3.46 - 3.02 - 2.73 - 2.54 - 2.38 - 2.26 - 2.16 - 2.08 - 2.00 0.764 0.748 0.711 0.715 0.720 0.722 0.709 0.669 0.625 0.607 0.910 0.903 0.875 0.893 0.899 0.895 0.875 0.844 0.801 0.762 N 3663 3653 3638 3789 3501 3865 3686 3683 3467 3522 Estimated mean FOM = 0.700 Pseudo-free CC = 71.72 % Best trace (cycle 3 with CC 42.83%) was saved as ./2fea-2.0-parrot-hancs/2fea-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 2.9 - FFTs and peak-searches 9.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 831.7 - Tripeptide search 8455.0 - Chain tracing 0.0 - NCS analysis 19.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:15:40 Total time: 9319.22 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 156.11 Used memory is bytes: 11209072