null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:56:23 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.ins Phases from ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.phi Native data from ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.hkl Listing output to ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.lst Phases output to ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.phs Poly-Ala trace output to ./2h1q-2.0-parrot-hancs/2h1q-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 61 Allowed origin shift code: 8 40364 Reflections read from file ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.phi 40364 Reflections read from file ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.hkl 40364 Unique data, highest resolution = 2.010 Angstroms Anisotropic scaling: intensities multiplied by -0.000056h^2 -0.000056k^2 +0.000269l^2 +0.000000kl +0.000000hl -0.000056hk 505 Reflections with d > 2.210 and 0 in range 2.210 > d > 2.010 added Density sharpening factor set to 0.73 Fourier grid = 256 x 256 x 19 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.564 ** -f missing ?? ** = 0.298, Contrast = 0.215, Connect. = 0.694 for dens.mod. cycle 1 = 0.299, Contrast = 0.249, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.372, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.471, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.709, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.726, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2310 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 24.727 2.054 0.597 0.794 1.000 0.786 CB 1.557 B: 8 17.878 1.947 1.165 0.831 0.714 0.714 CB 1.686 C: 8 17.381 2.214 0.875 0.833 0.714 0.571 CB 1.662 7 residues pruned to eliminate duplicates D: 13 21.053 2.037 0.554 0.857 1.000 0.750 CB 1.415 E: 12 28.413 2.147 1.031 0.855 0.909 0.636 CA 1.595 F: 8 24.471 2.237 1.099 0.844 0.857 0.714 CB 1.711 G: 15 13.863 1.982 0.369 0.743 0.786 0.357 CB 1.398 H: 11 29.691 2.160 0.918 0.891 1.000 0.700 CB 1.630 11 residues pruned to eliminate duplicates I: 15 24.304 2.000 0.892 0.716 0.929 0.786 CB 1.520 15 residues pruned to eliminate duplicates J: 12 10.408 1.979 0.818 0.430 0.727 0.455 CB 1.290 K: 10 13.172 1.951 0.487 0.765 0.778 0.333 CB 1.539 L: 12 18.450 2.064 0.733 0.876 0.909 0.909 CB 1.243 13 residues pruned to eliminate duplicates M: 10 6.627 1.670 0.268 0.726 0.889 0.556 CB 0.957 N: 10 12.236 1.918 0.515 0.810 0.889 0.556 CB 1.205 11 residues pruned to eliminate duplicates O: 13 21.577 2.038 0.672 0.751 0.917 0.833 CB 1.595 13 residues pruned to eliminate duplicates P: 14 14.425 1.745 0.797 0.847 0.769 0.615 CA 1.232 14 residues pruned to eliminate duplicates Q: 13 17.841 1.987 0.938 0.742 0.833 0.583 CB 1.292 13 residues pruned to eliminate duplicates R: 11 15.384 1.694 0.714 0.794 0.900 0.300 CB 1.438 11 residues pruned to eliminate duplicates S: 11 13.554 1.818 0.729 0.733 0.800 0.600 CB 1.383 11 residues pruned to eliminate duplicates T: 12 22.610 2.046 0.921 0.882 0.909 0.818 CB 1.381 12 residues pruned to eliminate duplicates U: 11 12.516 1.896 0.745 0.407 0.900 0.800 CB 1.465 V: 12 21.531 2.119 0.626 0.812 0.909 0.636 CB 1.580 12 residues pruned to eliminate duplicates W: 14 22.680 2.081 0.788 0.707 0.923 0.615 CB 1.517 14 residues pruned to eliminate duplicates X: 6 6.502 1.725 0.237 0.662 0.800 0.800 O 1.466 Y: 8 14.792 2.223 0.656 0.839 0.857 0.714 CA 1.323 7 residues pruned to eliminate duplicates Z: 15 17.208 1.998 0.626 0.699 0.857 0.714 CB 1.378 Z: 11 13.576 2.101 0.683 0.837 0.800 0.700 CB 1.135 11 residues pruned to eliminate duplicates Z: 45 34.224 2.048 0.708 0.531 0.864 0.523 CB 1.656 39 residues pruned to eliminate duplicates Z: 8 20.745 2.209 0.645 0.841 1.000 1.000 CB 1.609 8 residues pruned to eliminate duplicates Z: 17 16.940 1.992 0.460 0.895 0.875 0.625 CB 1.194 Z: 7 9.782 1.690 0.850 0.710 1.000 0.333 CB 1.055 6 residues pruned to eliminate duplicates Z: 14 8.983 1.643 0.487 0.776 0.769 0.385 CB 1.039 9 residues pruned to eliminate duplicates Z: 6 5.708 1.348 0.909 0.667 0.800 0.400 CA 1.063 6 residues pruned to eliminate duplicates Z: 13 22.613 2.128 0.800 0.815 0.917 0.750 CB 1.414 14 residues pruned to eliminate duplicates Z: 8 22.526 2.162 1.161 0.766 0.857 0.571 CB 1.679 8 residues pruned to eliminate duplicates Z: 14 21.530 2.059 0.785 0.694 0.923 0.615 CB 1.474 20 residues pruned to eliminate duplicates Z: 18 29.326 2.113 0.655 0.890 1.000 0.765 CB 1.462 Z: 10 15.327 1.807 0.617 0.860 1.000 0.667 CA 1.286 Z: 15 13.969 1.858 0.576 0.756 0.714 0.429 CA 1.421 15 residues pruned to eliminate duplicates Z: 16 25.992 2.103 0.747 0.921 0.933 0.533 CB 1.377 16 residues pruned to eliminate duplicates Z: 9 9.557 1.761 0.416 0.826 0.875 0.625 CB 1.168 10 residues pruned to eliminate duplicates Z: 10 3.247 1.760 0.564 0.249 0.556 0.444 CB 0.945 Z: 14 20.488 1.877 0.865 0.854 1.000 0.769 CB 1.199 14 residues pruned to eliminate duplicates Z: 17 31.368 2.125 0.700 0.900 1.000 0.500 CB 1.550 18 residues pruned to eliminate duplicates Z: 10 15.013 1.881 0.528 0.845 0.889 0.667 CA 1.457 10 residues pruned to eliminate duplicates Z: 17 18.722 2.026 0.527 0.871 0.875 0.750 CB 1.261 16 residues pruned to eliminate duplicates Z: 15 21.814 1.999 0.465 0.823 1.000 0.714 CB 1.504 16 residues pruned to eliminate duplicates Z: 18 19.596 2.139 0.495 0.880 1.000 0.824 CB 1.077 18 residues pruned to eliminate duplicates Z: 14 20.141 1.872 0.882 0.836 0.923 0.615 CA 1.286 16 residues pruned to eliminate duplicates Z: 13 23.191 1.953 0.942 0.823 0.917 0.750 CA 1.455 13 residues pruned to eliminate duplicates Z: 46 43.193 2.055 0.892 0.593 0.911 0.644 CB 1.663 37 residues pruned to eliminate duplicates Z: 6 4.909 1.664 0.365 0.475 0.800 0.400 O 1.239 Z: 12 30.418 2.149 1.197 0.831 0.909 0.636 CB 1.605 12 residues pruned to eliminate duplicates Z: 16 13.901 1.856 0.823 0.746 0.733 0.467 CB 1.160 20 residues pruned to eliminate duplicates Z: 18 20.106 2.132 0.524 0.894 1.000 0.824 CB 1.077 18 residues pruned to eliminate duplicates Z: 7 5.215 1.707 0.398 0.520 0.667 0.500 CA 1.312 7 residues pruned to eliminate duplicates Z: 16 12.859 1.907 0.684 0.574 0.933 0.867 CB 1.031 11 residues pruned to eliminate duplicates Z: 20 7.985 1.847 0.586 0.448 0.737 0.474 CB 0.895 Z: 13 19.539 1.740 0.705 0.839 1.000 0.500 N 1.419 10 residues pruned to eliminate duplicates Z: 13 17.351 1.723 0.957 0.835 1.000 0.750 CA 1.113 Z: 23 15.654 2.011 0.562 0.396 0.909 0.545 CB 1.304 18 residues pruned to eliminate duplicates Z: 11 15.058 1.952 0.422 0.896 1.000 1.000 CB 1.228 10 residues pruned to eliminate duplicates Z: 9 16.219 1.845 0.794 0.851 0.875 0.750 CA 1.465 9 residues pruned to eliminate duplicates Z: 12 13.804 1.863 0.958 0.848 0.727 0.545 CA 1.164 12 residues pruned to eliminate duplicates Z: 39 25.440 2.030 0.652 0.510 0.842 0.500 CB 1.447 26 residues pruned to eliminate duplicates Z: 9 19.097 1.942 0.673 0.845 0.875 0.750 C 1.766 9 residues pruned to eliminate duplicates Z: 13 10.236 1.975 0.549 0.442 0.833 0.500 CB 1.230 Z: 19 24.023 2.075 0.579 0.879 0.944 0.611 CB 1.326 19 residues pruned to eliminate duplicates Z: 43 38.179 2.135 1.135 0.655 0.857 0.571 CB 1.306 44 residues pruned to eliminate duplicates Z: 17 26.064 2.174 0.941 0.914 1.000 0.750 CB 1.092 17 residues pruned to eliminate duplicates Z: 47 41.425 2.051 0.917 0.565 0.913 0.543 CB 1.598 47 residues pruned to eliminate duplicates Z: 31 27.682 2.027 0.792 0.558 0.967 0.667 CB 1.361 13 residues pruned to eliminate duplicates Z: 16 11.158 1.713 0.601 0.582 0.867 0.533 CB 1.120 Z: 10 7.544 1.698 0.690 0.436 0.889 0.556 CB 1.053 9 residues pruned to eliminate duplicates Z: 19 20.493 1.832 0.691 0.845 0.889 0.722 CB 1.305 18 residues pruned to eliminate duplicates Z: 9 6.550 1.796 0.317 0.679 0.625 0.500 CA 1.329 9 residues pruned to eliminate duplicates Z: 12 21.700 2.061 0.736 0.843 1.000 0.909 CB 1.362 12 residues pruned to eliminate duplicates Z: 8 17.742 2.182 0.949 0.780 0.714 0.714 CA 1.725 8 residues pruned to eliminate duplicates Z: 13 18.350 1.848 0.771 0.800 1.000 0.833 CB 1.245 Z: 14 6.235 1.835 0.544 0.460 0.692 0.385 CB 0.919 Z: 13 17.615 2.070 0.675 0.665 0.833 0.500 CB 1.510 13 residues pruned to eliminate duplicates Z: 27 33.137 2.092 0.853 0.595 1.000 0.808 CB 1.531 27 residues pruned to eliminate duplicates Z: 11 18.906 1.984 0.747 0.809 1.000 0.700 CB 1.317 12 residues pruned to eliminate duplicates Z: 18 18.425 2.159 0.472 0.870 0.882 0.765 CB 1.163 18 residues pruned to eliminate duplicates Z: 7 15.293 2.062 0.727 0.789 1.000 0.500 CA 1.360 7 residues pruned to eliminate duplicates Z: 13 23.173 1.790 1.226 0.825 1.000 0.667 CA 1.267 13 residues pruned to eliminate duplicates Z: 11 11.155 2.014 0.242 0.738 0.800 0.600 CB 1.424 11 residues pruned to eliminate duplicates Z: 10 19.113 2.051 1.014 0.829 0.889 0.667 CA 1.306 10 residues pruned to eliminate duplicates Z: 11 8.769 1.885 0.465 0.668 0.800 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 11 14.579 2.042 0.831 0.456 0.900 0.700 CB 1.433 13 residues pruned to eliminate duplicates Z: 8 20.613 2.108 1.079 0.857 0.857 0.714 CB 1.529 8 residues pruned to eliminate duplicates Z: 12 3.703 1.558 0.190 0.557 0.545 0.455 CB 1.045 12 residues pruned to eliminate duplicates Z: 11 9.868 1.654 0.302 0.787 0.900 0.800 CA 1.252 11 residues pruned to eliminate duplicates Z: 10 10.948 1.609 0.971 0.750 0.778 0.556 CB 1.184 8 residues pruned to eliminate duplicates Z: 9 19.559 2.098 0.915 0.862 0.875 0.750 CA 1.444 9 residues pruned to eliminate duplicates Z: 17 22.197 2.120 0.923 0.858 1.000 0.500 CB 1.002 17 residues pruned to eliminate duplicates Z: 18 16.142 1.979 0.429 0.836 0.824 0.765 CB 1.258 18 residues pruned to eliminate duplicates Z: 18 18.168 2.012 0.350 0.857 0.941 0.824 CB 1.270 18 residues pruned to eliminate duplicates Z: 30 33.377 2.130 0.806 0.599 0.897 0.586 CB 1.636 32 residues pruned to eliminate duplicates Z: 7 8.746 1.913 1.015 0.560 0.833 0.667 CB 1.049 7 residues pruned to eliminate duplicates Z: 27 19.360 1.839 0.664 0.516 0.923 0.654 CB 1.323 13 residues pruned to eliminate duplicates Z: 36 32.854 2.077 0.621 0.589 0.914 0.714 CB 1.656 32 residues pruned to eliminate duplicates Z: 11 7.863 1.892 0.401 0.396 0.800 0.500 CB 1.309 11 residues pruned to eliminate duplicates Z: 33 12.055 1.743 0.500 0.460 0.844 0.531 CB 1.006 14 residues pruned to eliminate duplicates Z: 13 19.403 1.878 0.853 0.792 0.917 0.917 CB 1.359 13 residues pruned to eliminate duplicates Z: 14 10.827 2.003 0.684 0.552 0.846 0.692 CB 1.000 14 residues pruned to eliminate duplicates Z: 24 17.393 1.950 0.939 0.505 0.870 0.565 CB 1.098 24 residues pruned to eliminate duplicates Z: 29 26.507 1.978 0.847 0.547 0.893 0.714 CB 1.466 28 residues pruned to eliminate duplicates Z: 16 17.136 2.168 0.304 0.903 0.933 0.667 CB 1.196 16 residues pruned to eliminate duplicates Z: 16 9.842 1.767 0.487 0.463 0.933 0.400 CB 1.076 11 residues pruned to eliminate duplicates Z: 18 29.445 2.043 0.983 0.902 0.941 0.529 CB 1.335 17 residues pruned to eliminate duplicates Z: 12 6.652 1.863 0.350 0.488 0.727 0.545 CB 1.110 12 residues pruned to eliminate duplicates Z: 7 17.191 1.928 0.810 0.809 1.000 1.000 CB 1.535 Z: 14 17.595 1.953 1.027 0.766 0.846 0.538 CB 1.151 14 residues pruned to eliminate duplicates Z: 8 7.674 1.736 0.778 0.498 0.857 0.714 CA 1.098 12 residues pruned to eliminate duplicates Z: 31 29.806 2.057 0.890 0.553 0.833 0.533 CB 1.595 31 residues pruned to eliminate duplicates Z: 15 9.399 1.863 0.586 0.390 0.786 0.429 N 1.216 10 residues pruned to eliminate duplicates Z: 46 33.625 2.022 0.736 0.585 0.889 0.578 CB 1.481 44 residues pruned to eliminate duplicates Z: 17 24.842 2.020 0.804 0.602 1.000 0.500 CB 1.546 19 residues pruned to eliminate duplicates Z: 29 9.034 1.677 0.293 0.395 0.750 0.393 CB 1.173 14 residues pruned to eliminate duplicates Z: 18 14.094 2.113 0.348 0.888 0.882 0.765 CB 0.980 18 residues pruned to eliminate duplicates Z: 44 34.383 2.038 0.566 0.545 0.977 0.605 CB 1.609 44 residues pruned to eliminate duplicates Z: 13 20.377 2.053 0.741 0.772 0.917 0.750 CA 1.412 13 residues pruned to eliminate duplicates Z: 17 22.487 2.031 0.613 0.723 0.938 0.500 CB 1.497 17 residues pruned to eliminate duplicates Z: 16 24.521 2.048 0.939 0.686 0.800 0.467 CA 1.681 16 residues pruned to eliminate duplicates Z: 11 11.595 1.767 0.582 0.659 0.900 0.600 CA 1.257 11 residues pruned to eliminate duplicates Z: 7 3.034 1.564 0.045 0.380 0.833 0.667 CB 1.033 Z: 22 11.299 2.023 0.437 0.353 0.714 0.571 CB 1.393 22 residues pruned to eliminate duplicates Z: 10 3.716 1.728 0.439 0.434 0.667 0.556 CB 0.800 10 residues pruned to eliminate duplicates Z: 13 27.817 2.111 0.852 0.706 1.000 0.500 CB 1.702 13 residues pruned to eliminate duplicates Z: 10 19.381 1.727 1.023 0.884 1.000 0.889 CB 1.336 Z: 18 30.886 2.127 0.853 0.908 0.941 0.647 CB 1.434 18 residues pruned to eliminate duplicates Z: 11 12.815 1.735 0.713 0.799 0.800 0.600 CB 1.312 11 residues pruned to eliminate duplicates Z: 17 22.746 2.109 0.659 0.897 0.938 0.625 CB 1.241 17 residues pruned to eliminate duplicates Z: 25 25.920 2.160 0.701 0.597 0.875 0.708 CB 1.500 25 residues pruned to eliminate duplicates Z: 14 19.531 2.034 0.601 0.752 0.923 0.769 CB 1.440 14 residues pruned to eliminate duplicates Z: 10 11.554 1.689 0.911 0.820 0.889 0.444 CB 1.017 10 residues pruned to eliminate duplicates Z: 15 8.903 1.759 0.510 0.538 0.857 0.714 CB 1.007 Z: 21 15.089 1.880 0.780 0.384 0.750 0.350 CB 1.520 21 residues pruned to eliminate duplicates Z: 42 36.029 2.017 0.941 0.493 0.951 0.415 CB 1.522 44 residues pruned to eliminate duplicates Z: 6 5.679 1.691 0.676 0.587 0.800 0.800 N 1.031 Z: 9 7.807 1.613 0.386 0.537 0.875 0.625 CB 1.360 9 residues pruned to eliminate duplicates Z: 12 17.754 2.085 0.548 0.811 0.909 0.727 CB 1.391 13 residues pruned to eliminate duplicates Z: 18 26.957 2.137 1.099 0.887 1.000 0.529 CB 1.051 20 residues pruned to eliminate duplicates Z: 15 17.876 1.913 0.553 0.738 0.929 0.714 CB 1.398 15 residues pruned to eliminate duplicates Z: 10 10.779 2.135 0.449 0.327 0.889 0.444 CA 1.579 10 residues pruned to eliminate duplicates Z: 23 19.781 1.972 0.979 0.424 0.818 0.636 CB 1.429 25 residues pruned to eliminate duplicates Z: 41 20.529 1.835 0.506 0.519 0.975 0.725 CB 1.182 41 residues pruned to eliminate duplicates Z: 8 26.502 2.222 1.028 0.867 1.000 0.571 CB 1.626 8 residues pruned to eliminate duplicates Z: 11 9.272 1.721 0.631 0.448 0.800 0.600 CB 1.377 Z: 43 37.575 2.020 0.977 0.535 0.929 0.571 CB 1.512 42 residues pruned to eliminate duplicates Z: 7 5.022 1.559 -0.031 0.716 1.000 0.833 O 1.116 7 residues pruned to eliminate duplicates Z: 27 19.651 1.913 0.787 0.579 0.731 0.462 CB 1.429 27 residues pruned to eliminate duplicates Z: 15 18.076 1.922 0.747 0.723 0.929 0.714 CB 1.267 15 residues pruned to eliminate duplicates Z: 8 12.485 2.018 0.772 0.810 0.857 0.429 CB 1.175 Z: 21 17.342 1.914 0.848 0.549 0.900 0.550 CB 1.161 19 residues pruned to eliminate duplicates Z: 11 19.214 2.044 0.779 0.786 0.900 0.300 CB 1.443 14 residues pruned to eliminate duplicates Z: 15 8.873 1.622 0.321 0.510 0.857 0.429 CB 1.278 15 residues pruned to eliminate duplicates Z: 15 18.855 2.020 0.726 0.671 0.786 0.500 CB 1.571 15 residues pruned to eliminate duplicates Z: 8 9.938 1.847 0.626 0.829 1.000 0.571 CB 0.941 8 residues pruned to eliminate duplicates Z: 6 6.173 1.768 0.267 0.735 0.800 0.600 CB 1.247 6 residues pruned to eliminate duplicates Z: 10 5.942 1.633 0.276 0.442 1.000 0.556 CB 1.009 10 residues pruned to eliminate duplicates Z: 7 3.923 1.351 0.854 0.568 0.833 0.833 N 0.718 Z: 10 11.785 1.744 0.565 0.796 0.889 0.333 CB 1.250 9 residues pruned to eliminate duplicates Z: 16 19.919 1.990 0.785 0.630 0.800 0.400 CA 1.602 16 residues pruned to eliminate duplicates Z: 20 12.368 1.908 0.791 0.391 0.842 0.684 CB 1.106 20 residues pruned to eliminate duplicates Z: 7 3.691 1.728 0.441 0.826 1.000 0.667 CB 0.456 Z: 15 10.049 1.829 0.414 0.367 0.929 0.500 CB 1.290 15 residues pruned to eliminate duplicates Z: 8 2.029 1.392 0.603 0.271 0.571 0.286 CB 0.780 Z: 11 8.059 1.761 0.336 0.664 0.800 0.700 CB 1.164 11 residues pruned to eliminate duplicates Z: 12 14.811 1.883 0.885 0.846 0.909 0.818 CA 1.028 12 residues pruned to eliminate duplicates Z: 7 4.287 1.495 0.468 0.482 0.833 0.500 N 0.974 Z: 18 30.471 2.100 1.021 0.876 0.941 0.412 CB 1.345 18 residues pruned to eliminate duplicates Z: 18 21.045 1.889 0.629 0.698 0.941 0.471 CA 1.470 18 residues pruned to eliminate duplicates Z: 10 27.372 2.148 1.322 0.863 1.000 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 6 6.739 1.698 0.933 0.626 0.800 0.800 N 1.020 Z: 12 9.353 1.786 0.500 0.740 0.909 0.364 CB 0.934 12 residues pruned to eliminate duplicates Z: 11 9.969 1.687 0.839 0.490 0.800 0.600 CA 1.283 11 residues pruned to eliminate duplicates Z: 11 20.629 1.951 0.935 0.810 0.800 0.700 CB 1.649 11 residues pruned to eliminate duplicates Z: 7 23.527 2.263 0.963 0.889 1.000 1.000 CA 1.557 7 residues pruned to eliminate duplicates Z: 15 12.554 1.639 0.860 0.548 0.857 0.714 CA 1.225 15 residues pruned to eliminate duplicates Z: 7 5.721 1.698 0.443 0.708 0.833 0.833 CB 0.947 Z: 19 12.645 1.886 0.630 0.502 0.889 0.556 CB 1.088 22 residues pruned to eliminate duplicates Z: 14 16.757 1.810 0.799 0.757 1.000 0.538 CA 1.135 14 residues pruned to eliminate duplicates Z: 48 36.555 2.126 0.763 0.686 0.894 0.660 CB 1.342 52 residues pruned to eliminate duplicates Z: 39 29.300 2.019 0.978 0.519 0.921 0.684 CB 1.269 39 residues pruned to eliminate duplicates Z: 12 12.730 1.930 0.525 0.787 0.818 0.636 CB 1.238 12 residues pruned to eliminate duplicates Z: 13 17.482 1.803 0.858 0.801 1.000 0.750 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 8.379 1.797 0.472 0.696 1.000 1.000 CB 1.081 Z: 18 9.044 1.780 0.500 0.409 0.765 0.529 CB 1.183 26 residues pruned to eliminate duplicates Z: 10 6.935 1.615 0.412 0.480 0.778 0.444 O 1.330 10 residues pruned to eliminate duplicates Z: 16 13.494 1.974 0.825 0.423 0.800 0.533 CB 1.310 16 residues pruned to eliminate duplicates Z: 8 7.742 1.695 0.580 0.755 1.000 0.714 CB 0.870 6 residues pruned to eliminate duplicates Z: 11 18.069 1.799 1.140 0.771 0.900 0.300 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 9.175 1.896 0.600 0.442 0.889 0.444 CB 1.205 10 residues pruned to eliminate duplicates Z: 7 5.434 1.642 0.098 0.703 0.833 0.667 O 1.227 7 residues pruned to eliminate duplicates Z: 31 17.898 1.983 0.612 0.402 0.933 0.667 CB 1.215 31 residues pruned to eliminate duplicates Z: 7 4.931 1.600 0.067 0.644 0.833 0.667 N 1.236 7 residues pruned to eliminate duplicates Z: 11 17.439 1.948 0.585 0.836 1.000 0.800 CB 1.337 11 residues pruned to eliminate duplicates Z: 16 19.077 2.043 1.062 0.921 0.867 0.267 CB 0.949 16 residues pruned to eliminate duplicates Z: 17 6.831 1.644 0.648 0.307 0.750 0.500 CB 1.042 17 residues pruned to eliminate duplicates Z: 8 8.401 1.661 0.425 0.817 1.000 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 11 13.452 1.832 0.621 0.878 0.900 0.700 CA 1.156 11 residues pruned to eliminate duplicates Z: 27 18.544 1.858 0.971 0.414 0.846 0.500 CB 1.284 27 residues pruned to eliminate duplicates Z: 11 13.214 2.123 0.786 0.369 0.800 0.500 CB 1.584 11 residues pruned to eliminate duplicates Z: 9 6.274 1.484 0.412 0.820 0.875 0.625 CB 0.917 5 residues pruned to eliminate duplicates Z: 7 4.111 1.397 0.690 0.764 0.833 0.667 CB 0.675 7 residues pruned to eliminate duplicates Z: 7 7.388 1.577 0.986 0.864 0.667 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 3.666 1.798 0.337 0.405 0.833 0.667 CB 0.825 Z: 8 25.062 2.107 0.971 0.867 1.000 0.714 CA 1.668 8 residues pruned to eliminate duplicates Z: 15 16.439 1.971 0.691 0.537 0.929 0.286 CB 1.369 22 residues pruned to eliminate duplicates Z: 6 3.161 1.255 1.210 0.287 0.800 0.600 CB 0.810 6 residues pruned to eliminate duplicates Z: 12 10.084 1.521 0.399 0.785 0.818 0.545 CA 1.359 12 residues pruned to eliminate duplicates Z: 16 7.683 1.603 0.762 0.316 0.867 0.333 CB 0.993 13 residues pruned to eliminate duplicates Z: 6 7.943 1.590 0.761 0.858 0.800 0.800 CA 1.168 Z: 6 4.424 1.611 0.464 0.607 0.800 0.600 O 0.947 Z: 10 3.584 1.566 0.234 0.227 0.778 0.556 CB 1.094 10 residues pruned to eliminate duplicates Z: 40 26.420 2.009 0.652 0.550 0.821 0.462 CB 1.479 40 residues pruned to eliminate duplicates Z: 8 4.793 1.553 0.588 0.284 0.857 0.286 CB 1.093 Z: 19 23.863 2.010 0.729 0.844 0.944 0.556 CB 1.275 19 residues pruned to eliminate duplicates Z: 6 3.696 1.682 0.477 0.348 0.600 0.400 N 1.307 6 residues pruned to eliminate duplicates Z: 12 15.992 1.858 0.675 0.824 1.000 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 13 20.525 2.068 0.941 0.724 0.833 0.667 CB 1.447 13 residues pruned to eliminate duplicates Z: 23 21.427 1.938 0.467 0.696 0.909 0.500 CA 1.478 27 residues pruned to eliminate duplicates Z: 11 19.610 1.978 0.806 0.866 1.000 0.700 CB 1.271 13 residues pruned to eliminate duplicates Z: 41 25.636 2.023 0.770 0.482 0.950 0.625 CB 1.213 41 residues pruned to eliminate duplicates Z: 6 6.340 1.725 0.212 0.807 0.800 0.600 CB 1.297 6 residues pruned to eliminate duplicates Z: 12 23.367 2.008 0.946 0.887 1.000 0.818 CB 1.300 12 residues pruned to eliminate duplicates Z: 6 2.980 1.456 0.626 0.461 0.600 0.600 O 0.976 Z: 6 6.113 1.596 0.422 0.660 0.800 0.400 CA 1.298 10 residues pruned to eliminate duplicates Z: 11 4.645 1.784 0.607 0.387 0.800 0.300 CB 0.722 11 residues pruned to eliminate duplicates Z: 11 11.472 1.605 0.662 0.845 0.800 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 20 17.814 1.897 0.535 0.632 0.947 0.842 CB 1.309 20 residues pruned to eliminate duplicates Z: 30 38.837 2.178 0.913 0.713 0.931 0.552 CB 1.532 30 residues pruned to eliminate duplicates Z: 23 8.937 1.827 0.437 0.325 0.727 0.409 CB 1.210 23 residues pruned to eliminate duplicates Z: 7 4.698 1.550 1.014 0.351 0.667 0.667 CB 1.083 Z: 41 24.361 1.934 0.776 0.608 0.900 0.625 CB 1.125 41 residues pruned to eliminate duplicates Z: 12 10.433 1.866 0.826 0.474 0.818 0.636 CB 1.158 12 residues pruned to eliminate duplicates Z: 27 27.359 1.956 0.777 0.593 0.885 0.500 CB 1.596 27 residues pruned to eliminate duplicates Z: 12 8.172 1.873 0.965 0.257 0.727 0.273 CA 1.216 12 residues pruned to eliminate duplicates Z: 9 14.158 1.802 0.857 0.583 1.000 0.750 CB 1.382 9 residues pruned to eliminate duplicates Z: 6 2.941 1.807 0.122 0.474 0.800 0.800 CB 0.832 6 residues pruned to eliminate duplicates Z: 14 17.923 1.873 0.835 0.741 0.846 0.462 CA 1.378 12 residues pruned to eliminate duplicates Z: 14 14.087 1.932 0.920 0.623 0.923 0.769 CB 1.016 14 residues pruned to eliminate duplicates Z: 6 10.425 1.863 0.236 0.814 1.000 1.000 O 1.541 6 residues pruned to eliminate duplicates Z: 6 3.004 1.296 0.333 0.730 0.800 0.600 CA 0.790 6 residues pruned to eliminate duplicates Z: 7 2.423 1.460 0.742 0.256 0.833 0.500 CB 0.617 Z: 13 4.168 1.643 -0.112 0.255 0.833 0.417 CB 1.311 13 residues pruned to eliminate duplicates Z: 9 11.224 1.657 0.743 0.865 1.000 0.750 CB 1.007 9 residues pruned to eliminate duplicates Z: 12 26.878 1.972 1.273 0.909 1.000 0.636 CB 1.283 12 residues pruned to eliminate duplicates Z: 6 4.059 1.581 -0.136 0.755 0.800 0.600 O 1.323 Z: 12 5.902 1.558 0.271 0.523 0.818 0.636 CB 1.074 12 residues pruned to eliminate duplicates Z: 8 3.253 1.623 0.013 0.331 0.857 0.714 CB 1.050 7 residues pruned to eliminate duplicates Z: 9 2.545 1.527 0.081 0.360 0.875 0.500 CB 0.724 Z: 6 2.883 1.420 -0.102 0.435 1.000 0.800 N 1.082 Z: 6 5.885 1.581 0.380 0.758 1.000 0.800 CB 0.959 4 residues pruned to eliminate duplicates Z: 10 13.840 1.830 0.317 0.844 1.000 0.778 CA 1.424 10 residues pruned to eliminate duplicates Z: 10 13.970 1.640 0.934 0.865 1.000 0.556 CB 1.076 10 residues pruned to eliminate duplicates Z: 10 14.339 1.659 0.711 0.822 1.000 0.889 CB 1.273 10 residues pruned to eliminate duplicates Z: 26 22.670 1.926 0.739 0.551 0.840 0.560 CB 1.534 26 residues pruned to eliminate duplicates Z: 6 7.025 1.589 0.326 0.695 1.000 0.600 CA 1.248 6 residues pruned to eliminate duplicates Z: 6 4.008 1.604 -0.063 0.732 0.800 0.800 CB 1.209 6 residues pruned to eliminate duplicates Z: 36 15.932 1.800 0.503 0.488 0.914 0.600 CB 1.102 36 residues pruned to eliminate duplicates Z: 11 7.050 1.705 0.155 0.474 0.900 0.600 CB 1.292 11 residues pruned to eliminate duplicates Z: 26 27.578 2.007 0.865 0.596 0.880 0.680 CA 1.528 26 residues pruned to eliminate duplicates Z: 35 21.710 1.987 0.789 0.390 0.853 0.618 CB 1.381 35 residues pruned to eliminate duplicates Z: 33 21.152 1.851 0.589 0.523 0.969 0.688 CB 1.282 40 residues pruned to eliminate duplicates Z: 9 2.405 1.487 0.164 0.553 0.625 0.500 CB 0.746 Z: 25 17.528 1.862 0.702 0.525 0.958 0.708 CB 1.149 25 residues pruned to eliminate duplicates Z: 6 3.492 1.446 0.578 0.829 0.600 0.600 CB 0.858 Z: 6 11.232 1.763 0.744 0.708 1.000 1.000 CB 1.352 6 residues pruned to eliminate duplicates Z: 11 4.134 1.531 0.307 0.359 0.700 0.400 CB 1.087 11 residues pruned to eliminate duplicates Z: 40 34.286 2.061 0.725 0.630 0.923 0.590 CB 1.481 43 residues pruned to eliminate duplicates Z: 6 4.107 1.417 0.645 0.412 0.800 0.400 CB 1.080 Z: 9 19.793 2.053 0.824 0.874 1.000 0.625 CA 1.360 9 residues pruned to eliminate duplicates Z: 6 3.803 1.261 0.410 0.669 1.000 0.600 CB 0.819 Z: 9 9.281 1.636 0.623 0.894 1.000 0.500 CB 0.886 9 residues pruned to eliminate duplicates Z: 17 15.800 2.000 0.671 0.448 0.938 0.500 CB 1.330 22 residues pruned to eliminate duplicates Z: 12 20.583 1.994 0.952 0.793 0.909 0.727 CB 1.356 13 residues pruned to eliminate duplicates Z: 6 2.468 1.339 0.816 0.443 0.600 0.400 N 0.802 Z: 20 21.523 1.965 0.781 0.628 0.947 0.684 CB 1.320 20 residues pruned to eliminate duplicates Z: 13 4.309 1.688 -0.171 0.430 0.917 0.583 CB 1.043 Z: 11 9.436 1.565 0.249 0.826 1.000 0.900 CA 1.151 11 residues pruned to eliminate duplicates Z: 9 9.546 1.687 0.495 0.875 1.000 1.000 CB 0.973 Z: 10 3.063 1.483 0.142 0.389 0.889 0.333 CB 0.763 10 residues pruned to eliminate duplicates Z: 11 9.546 2.058 1.028 0.523 0.700 0.700 CA 1.010 11 residues pruned to eliminate duplicates Z: 31 16.740 1.839 0.651 0.508 0.933 0.800 CB 1.069 31 residues pruned to eliminate duplicates Z: 7 5.308 1.661 -0.171 0.676 1.000 0.833 C 1.338 Z: 40 36.561 2.162 0.940 0.676 0.872 0.436 CB 1.361 41 residues pruned to eliminate duplicates Z: 12 19.522 2.015 0.682 0.646 1.000 0.545 CA 1.516 12 residues pruned to eliminate duplicates Z: 9 5.168 1.634 0.058 0.741 0.875 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 6 2.589 1.564 0.390 0.258 0.600 0.400 CB 1.171 7 1.749 1.373 0.436 0.207 0.667 0.500 CB 0.769 ? Z: 22 11.180 1.813 0.697 0.494 0.810 0.524 CB 0.986 22 residues pruned to eliminate duplicates Z: 25 22.281 1.840 0.827 0.571 0.917 0.750 CB 1.379 25 residues pruned to eliminate duplicates Z: 39 32.214 2.014 0.787 0.537 0.921 0.526 CB 1.521 39 residues pruned to eliminate duplicates Z: 9 6.065 1.800 0.562 0.460 0.625 0.500 CA 1.272 Z: 9 8.989 1.620 0.618 0.877 1.000 0.750 CB 0.880 9 residues pruned to eliminate duplicates Z: 37 31.436 2.006 0.857 0.640 0.861 0.556 CB 1.434 37 residues pruned to eliminate duplicates Z: 11 18.495 1.603 0.898 0.899 1.000 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 10 15.585 1.719 0.884 0.795 0.889 0.667 CB 1.394 10 residues pruned to eliminate duplicates 412 residues left after pruning, divided into chains as follows: A: 43 B: 11 C: 32 D: 47 E: 29 F: 32 G: 7 H: 9 I: 47 J: 29 K: 17 L: 23 M: 9 N: 48 O: 29 CC for partial structure against native data = 39.01 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.665, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.821, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.837, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.851, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.854, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.859, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.857, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2074 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 479 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 25.358 2.350 0.344 0.817 1.000 0.818 CB 1.839 B: 17 25.029 2.100 0.745 0.709 0.875 0.562 CB 1.614 12 residues pruned to eliminate duplicates C: 13 27.764 2.286 0.581 0.737 0.917 0.750 CA 1.956 14 residues pruned to eliminate duplicates D: 13 14.671 1.903 0.468 0.790 0.833 0.500 CB 1.410 E: 16 36.575 2.350 0.845 0.927 1.000 0.800 CB 1.526 F: 13 30.892 2.289 1.142 0.827 0.833 0.667 CB 1.645 G: 12 32.124 2.327 0.855 0.869 1.000 0.818 CB 1.639 H: 14 29.547 2.294 0.583 0.828 1.000 0.385 CB 1.699 16 residues pruned to eliminate duplicates I: 13 38.948 2.304 1.223 0.848 1.000 0.667 CA 1.628 13 residues pruned to eliminate duplicates J: 13 31.737 2.274 0.880 0.850 1.000 0.750 CA 1.587 12 residues pruned to eliminate duplicates K: 11 17.207 2.155 0.297 0.798 1.000 0.400 CB 1.500 13 residues pruned to eliminate duplicates L: 13 27.765 2.258 0.901 0.785 0.917 0.417 CB 1.585 13 residues pruned to eliminate duplicates M: 13 28.352 2.231 1.128 0.825 0.833 0.500 CB 1.562 12 residues pruned to eliminate duplicates N: 10 22.507 2.196 0.713 0.800 0.889 0.333 CA 1.726 O: 13 27.819 2.243 1.005 0.790 0.833 0.417 CA 1.661 13 residues pruned to eliminate duplicates P: 14 21.110 2.229 0.530 0.758 0.846 0.538 CA 1.613 14 residues pruned to eliminate duplicates Q: 11 18.011 2.113 0.588 0.806 0.900 0.800 CB 1.444 11 residues pruned to eliminate duplicates R: 17 28.188 2.272 0.442 0.904 1.000 0.750 CA 1.532 17 residues pruned to eliminate duplicates S: 9 21.343 2.336 0.776 0.592 0.875 0.625 CB 1.904 T: 17 24.741 2.248 0.692 0.654 0.812 0.562 CA 1.735 12 residues pruned to eliminate duplicates U: 18 20.339 2.261 0.133 0.907 0.941 0.706 CB 1.455 V: 15 21.314 1.901 0.804 0.693 0.929 0.571 CB 1.499 W: 9 30.126 2.312 1.074 0.823 1.000 0.625 CA 1.679 10 residues pruned to eliminate duplicates X: 12 31.843 2.332 0.752 0.860 1.000 0.455 CB 1.729 12 residues pruned to eliminate duplicates Y: 15 17.654 1.765 0.902 0.675 0.929 0.500 CB 1.289 15 residues pruned to eliminate duplicates Z: 19 26.358 2.262 0.346 0.864 0.944 0.778 CB 1.585 18 residues pruned to eliminate duplicates Z: 45 36.246 2.192 0.732 0.563 0.909 0.727 CB 1.489 13 residues pruned to eliminate duplicates Z: 8 23.953 2.540 0.945 0.894 0.857 0.571 CA 1.534 8 residues pruned to eliminate duplicates Z: 10 15.674 2.098 0.952 0.848 0.667 0.444 CA 1.419 10 residues pruned to eliminate duplicates Z: 21 15.367 1.891 0.533 0.522 0.850 0.550 CB 1.364 Z: 19 28.738 2.153 0.381 0.921 1.000 0.889 CB 1.603 19 residues pruned to eliminate duplicates Z: 13 31.398 2.240 0.954 0.835 1.000 0.750 CA 1.551 13 residues pruned to eliminate duplicates Z: 18 29.227 2.252 0.423 0.924 1.000 0.941 CB 1.553 18 residues pruned to eliminate duplicates Z: 9 27.476 2.424 1.127 0.661 0.875 0.750 CB 1.854 9 residues pruned to eliminate duplicates Z: 15 18.282 2.093 0.455 0.801 0.929 0.500 CB 1.328 Z: 12 29.947 2.235 1.085 0.859 1.000 0.818 CB 1.426 12 residues pruned to eliminate duplicates Z: 40 39.951 2.302 0.718 0.600 0.974 0.795 CB 1.509 40 residues pruned to eliminate duplicates Z: 34 42.814 2.347 0.712 0.590 0.909 0.576 CA 1.872 19 residues pruned to eliminate duplicates Z: 10 22.537 2.180 0.836 0.768 0.889 0.556 CA 1.665 9 residues pruned to eliminate duplicates Z: 8 25.298 2.465 0.847 0.612 1.000 0.714 CB 1.889 8 residues pruned to eliminate duplicates Z: 9 29.292 2.344 0.954 0.883 1.000 0.500 CA 1.635 9 residues pruned to eliminate duplicates Z: 8 13.240 2.129 0.279 0.740 0.857 0.571 CA 1.728 8 residues pruned to eliminate duplicates Z: 10 12.085 1.718 0.311 0.827 1.000 0.778 CB 1.348 Z: 46 43.800 2.264 0.693 0.567 0.911 0.556 CB 1.751 50 residues pruned to eliminate duplicates Z: 30 25.567 2.173 0.792 0.493 0.862 0.517 CB 1.423 19 residues pruned to eliminate duplicates Z: 19 27.427 2.259 0.504 0.886 0.889 0.722 CB 1.544 19 residues pruned to eliminate duplicates Z: 18 27.256 2.286 0.646 0.731 0.824 0.353 CA 1.733 18 residues pruned to eliminate duplicates Z: 16 30.694 2.342 0.592 0.931 1.000 0.867 CB 1.486 16 residues pruned to eliminate duplicates Z: 18 28.561 2.405 0.792 0.890 0.941 0.706 CB 1.228 18 residues pruned to eliminate duplicates Z: 19 28.791 2.358 0.589 0.855 0.944 0.667 CB 1.416 17 residues pruned to eliminate duplicates Z: 23 13.927 2.156 0.119 0.486 0.909 0.636 CB 1.373 23 residues pruned to eliminate duplicates Z: 6 7.098 1.839 0.155 0.688 1.000 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 11 19.719 2.164 0.651 0.828 0.900 0.400 CA 1.461 Z: 13 22.640 2.073 0.879 0.743 0.833 0.750 CA 1.620 12 residues pruned to eliminate duplicates Z: 17 35.924 2.416 0.840 0.879 1.000 0.562 CB 1.465 18 residues pruned to eliminate duplicates Z: 9 22.179 2.374 0.871 0.869 0.875 0.500 CA 1.474 9 residues pruned to eliminate duplicates Z: 37 45.738 2.362 0.940 0.525 0.861 0.528 CA 1.884 37 residues pruned to eliminate duplicates Z: 18 31.879 2.304 0.647 0.845 0.941 0.588 CB 1.610 18 residues pruned to eliminate duplicates Z: 16 22.137 2.271 0.165 0.931 1.000 0.867 CA 1.510 16 residues pruned to eliminate duplicates Z: 13 20.762 2.038 0.746 0.770 1.000 0.667 CB 1.326 Z: 17 27.178 2.170 0.966 0.739 0.812 0.562 CA 1.582 22 residues pruned to eliminate duplicates Z: 13 12.514 1.836 0.650 0.710 0.750 0.500 CB 1.314 Z: 19 29.460 2.293 0.659 0.868 0.889 0.389 CB 1.501 19 residues pruned to eliminate duplicates Z: 19 29.935 2.289 0.492 0.891 0.944 0.500 CB 1.573 19 residues pruned to eliminate duplicates Z: 10 20.227 2.106 0.671 0.867 0.889 0.667 CA 1.577 10 residues pruned to eliminate duplicates Z: 12 16.051 2.272 0.393 0.801 0.909 0.727 CB 1.293 12 residues pruned to eliminate duplicates Z: 48 54.810 2.371 0.864 0.693 0.915 0.660 CB 1.657 53 residues pruned to eliminate duplicates Z: 38 53.315 2.356 0.982 0.587 0.919 0.649 CB 1.879 37 residues pruned to eliminate duplicates Z: 11 15.643 2.138 0.296 0.747 0.900 0.800 CB 1.590 11 residues pruned to eliminate duplicates Z: 13 27.617 2.212 0.704 0.827 0.917 0.833 CB 1.739 13 residues pruned to eliminate duplicates Z: 14 19.584 2.037 0.714 0.812 0.769 0.308 CA 1.542 14 residues pruned to eliminate duplicates Z: 9 18.493 2.075 0.812 0.783 1.000 0.750 CA 1.355 9 residues pruned to eliminate duplicates Z: 19 25.114 2.227 0.255 0.850 0.944 0.889 CB 1.661 19 residues pruned to eliminate duplicates Z: 12 30.749 2.306 0.871 0.894 1.000 1.000 CB 1.542 12 residues pruned to eliminate duplicates Z: 15 22.174 2.074 0.552 0.754 0.929 0.714 CB 1.582 15 residues pruned to eliminate duplicates Z: 12 19.348 2.060 0.672 0.834 1.000 0.545 CA 1.270 11 residues pruned to eliminate duplicates Z: 11 19.337 1.749 0.720 0.912 1.000 0.700 CA 1.439 Z: 12 38.149 2.334 1.131 0.862 1.000 0.727 CB 1.698 12 residues pruned to eliminate duplicates Z: 13 16.987 2.014 0.564 0.848 0.917 0.583 CB 1.260 12 residues pruned to eliminate duplicates Z: 22 28.856 2.299 0.778 0.553 0.857 0.429 CA 1.707 22 residues pruned to eliminate duplicates Z: 9 8.411 1.589 0.305 0.766 0.875 0.500 CB 1.294 9 residues pruned to eliminate duplicates Z: 25 39.475 2.309 0.974 0.629 0.958 0.792 CB 1.633 26 residues pruned to eliminate duplicates Z: 20 23.351 2.224 0.721 0.494 0.895 0.474 CA 1.573 20 residues pruned to eliminate duplicates Z: 18 27.470 2.295 0.348 0.899 1.000 0.706 CB 1.539 18 residues pruned to eliminate duplicates Z: 13 15.260 2.046 0.497 0.724 0.833 0.417 CB 1.410 13 residues pruned to eliminate duplicates Z: 9 17.933 1.871 0.683 0.863 1.000 0.625 CB 1.477 9 residues pruned to eliminate duplicates Z: 37 36.047 2.328 0.621 0.524 0.944 0.667 CB 1.646 37 residues pruned to eliminate duplicates Z: 15 22.818 2.140 0.777 0.680 0.857 0.500 CB 1.585 15 residues pruned to eliminate duplicates Z: 24 19.350 2.060 0.603 0.537 0.957 0.565 CB 1.233 24 residues pruned to eliminate duplicates Z: 25 21.490 2.019 0.567 0.539 0.875 0.667 CB 1.525 13 residues pruned to eliminate duplicates Z: 20 18.532 1.952 0.614 0.587 0.895 0.737 CB 1.388 20 residues pruned to eliminate duplicates Z: 12 13.214 2.221 0.961 0.429 0.636 0.545 CB 1.547 12 residues pruned to eliminate duplicates Z: 16 35.395 2.321 0.999 0.921 0.933 0.667 CB 1.485 16 residues pruned to eliminate duplicates Z: 12 16.843 2.115 0.526 0.821 0.818 0.545 CB 1.455 12 residues pruned to eliminate duplicates Z: 9 14.725 1.924 0.507 0.826 0.875 0.625 CB 1.548 9 residues pruned to eliminate duplicates Z: 15 21.722 1.970 0.554 0.824 1.000 0.786 CB 1.432 15 residues pruned to eliminate duplicates Z: 20 37.550 2.210 0.776 0.873 0.947 0.737 CB 1.688 19 residues pruned to eliminate duplicates Z: 12 30.739 2.308 0.915 0.891 1.000 0.818 CB 1.507 12 residues pruned to eliminate duplicates Z: 30 32.420 2.140 0.934 0.538 0.828 0.517 CA 1.694 30 residues pruned to eliminate duplicates Z: 18 26.885 2.200 0.756 0.877 0.882 0.471 CB 1.389 18 residues pruned to eliminate duplicates Z: 19 34.906 2.268 0.762 0.901 0.944 0.722 CB 1.556 19 residues pruned to eliminate duplicates Z: 25 29.752 2.084 0.894 0.545 0.917 0.583 CA 1.607 12 residues pruned to eliminate duplicates Z: 17 12.663 1.841 0.561 0.521 0.812 0.312 CB 1.328 Z: 47 39.617 2.219 0.610 0.563 0.913 0.543 CB 1.685 48 residues pruned to eliminate duplicates Z: 44 30.718 2.211 0.600 0.463 0.953 0.651 CB 1.443 44 residues pruned to eliminate duplicates Z: 12 10.681 1.856 0.267 0.768 0.909 0.636 CB 1.188 11 residues pruned to eliminate duplicates Z: 10 22.543 2.196 0.983 0.767 0.778 0.556 CA 1.752 10 residues pruned to eliminate duplicates Z: 9 25.544 2.360 0.915 0.912 1.000 0.625 CA 1.416 9 residues pruned to eliminate duplicates Z: 16 27.852 2.273 0.366 0.924 0.933 0.667 CB 1.742 16 residues pruned to eliminate duplicates Z: 16 28.425 2.264 0.512 0.932 0.933 0.867 CB 1.604 16 residues pruned to eliminate duplicates Z: 33 22.617 2.036 0.597 0.526 0.875 0.562 CB 1.370 11 residues pruned to eliminate duplicates Z: 15 29.113 2.111 0.845 0.859 0.857 0.500 CA 1.715 15 residues pruned to eliminate duplicates Z: 7 8.328 1.992 0.427 0.810 0.667 0.500 CB 1.369 Z: 9 16.879 2.038 0.401 0.897 1.000 0.875 CB 1.496 10 residues pruned to eliminate duplicates Z: 18 32.492 2.413 0.864 0.896 0.882 0.706 CB 1.423 18 residues pruned to eliminate duplicates Z: 12 38.000 2.260 1.286 0.874 1.000 0.818 CB 1.615 12 residues pruned to eliminate duplicates Z: 6 6.948 1.960 0.032 0.667 0.800 0.800 N 1.645 Z: 10 11.153 1.838 0.494 0.566 0.889 0.667 CB 1.430 Z: 8 4.224 1.801 0.062 0.432 0.857 0.429 CB 1.045 8 residues pruned to eliminate duplicates Z: 13 11.293 1.928 0.400 0.557 0.917 0.583 CB 1.247 Z: 9 25.287 2.373 1.000 0.889 0.875 0.500 CA 1.550 9 residues pruned to eliminate duplicates Z: 14 25.669 2.239 0.522 0.799 0.923 0.692 CB 1.742 14 residues pruned to eliminate duplicates Z: 11 19.055 2.121 0.532 0.802 1.000 0.700 CB 1.424 11 residues pruned to eliminate duplicates Z: 31 16.246 1.980 0.509 0.495 0.900 0.600 CB 1.109 7 residues pruned to eliminate duplicates Z: 12 23.049 2.087 0.861 0.772 1.000 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 11 5.999 1.873 0.356 0.291 0.900 0.500 CB 1.048 9 residues pruned to eliminate duplicates Z: 13 16.606 1.955 0.757 0.791 0.917 0.667 CA 1.179 12 residues pruned to eliminate duplicates Z: 14 12.533 1.952 0.553 0.522 0.923 0.846 CB 1.214 Z: 40 37.527 2.295 0.595 0.561 0.974 0.718 CB 1.589 40 residues pruned to eliminate duplicates Z: 12 22.254 2.277 0.676 0.896 0.909 0.818 CB 1.386 12 residues pruned to eliminate duplicates Z: 14 17.163 2.241 0.538 0.360 1.000 0.692 CB 1.606 14 residues pruned to eliminate duplicates Z: 11 26.584 2.380 0.760 0.807 0.900 0.800 CA 1.706 11 residues pruned to eliminate duplicates Z: 52 43.798 2.225 0.737 0.546 0.902 0.529 CB 1.683 52 residues pruned to eliminate duplicates Z: 43 54.920 2.407 0.940 0.682 0.952 0.619 CB 1.612 43 residues pruned to eliminate duplicates Z: 20 19.687 1.981 0.713 0.540 0.895 0.632 CB 1.431 13 residues pruned to eliminate duplicates Z: 46 42.589 2.258 0.751 0.540 0.889 0.600 CB 1.736 46 residues pruned to eliminate duplicates Z: 12 27.538 1.977 1.070 0.863 1.000 0.727 CB 1.489 15 residues pruned to eliminate duplicates Z: 50 37.429 2.224 0.594 0.541 0.857 0.429 CB 1.691 50 residues pruned to eliminate duplicates Z: 11 18.211 1.852 0.780 0.882 0.900 0.600 CA 1.405 11 residues pruned to eliminate duplicates Z: 26 37.169 2.366 0.864 0.566 0.920 0.720 CB 1.718 26 residues pruned to eliminate duplicates Z: 24 19.469 2.138 0.502 0.544 0.957 0.739 CB 1.267 24 residues pruned to eliminate duplicates Z: 12 30.623 2.309 0.791 0.892 1.000 0.909 CB 1.604 12 residues pruned to eliminate duplicates Z: 12 11.889 1.829 0.515 0.767 0.818 0.455 CB 1.248 12 residues pruned to eliminate duplicates Z: 10 25.571 2.170 0.927 0.859 1.000 0.778 CA 1.500 10 residues pruned to eliminate duplicates Z: 14 14.088 1.936 0.513 0.650 0.846 0.615 CB 1.370 14 residues pruned to eliminate duplicates Z: 34 23.051 1.970 0.754 0.492 0.879 0.455 CB 1.331 34 residues pruned to eliminate duplicates Z: 7 11.549 2.058 0.848 0.674 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 14 20.935 2.222 0.464 0.651 0.846 0.692 CB 1.833 14 residues pruned to eliminate duplicates Z: 7 10.803 1.907 0.804 0.488 0.833 0.833 O 1.558 Z: 6 2.198 1.504 0.400 0.296 0.600 0.400 CB 0.977 Z: 8 16.725 2.029 0.701 0.662 1.000 0.714 CB 1.575 10 residues pruned to eliminate duplicates Z: 22 18.637 2.001 0.559 0.528 0.810 0.429 CA 1.566 22 residues pruned to eliminate duplicates Z: 9 7.053 1.853 0.478 0.467 0.750 0.500 CB 1.256 9 residues pruned to eliminate duplicates Z: 11 21.364 1.840 0.770 0.912 1.000 0.600 CA 1.469 11 residues pruned to eliminate duplicates Z: 12 19.216 2.054 0.632 0.801 1.000 0.455 CA 1.329 12 residues pruned to eliminate duplicates Z: 11 16.691 1.816 0.506 0.893 1.000 0.900 CA 1.385 11 residues pruned to eliminate duplicates Z: 25 36.096 2.375 0.859 0.600 0.875 0.583 CB 1.734 25 residues pruned to eliminate duplicates Z: 14 20.026 1.948 0.585 0.830 1.000 0.846 CB 1.352 14 residues pruned to eliminate duplicates Z: 46 50.449 2.270 0.814 0.617 0.978 0.667 CB 1.671 46 residues pruned to eliminate duplicates Z: 51 41.471 2.198 0.695 0.559 0.900 0.520 CB 1.652 51 residues pruned to eliminate duplicates Z: 40 40.547 2.202 0.740 0.723 0.949 0.641 CB 1.461 37 residues pruned to eliminate duplicates Z: 9 22.252 2.231 1.000 0.835 0.875 0.500 CA 1.509 9 residues pruned to eliminate duplicates Z: 8 10.488 2.020 0.391 0.569 0.857 0.571 CA 1.539 8 residues pruned to eliminate duplicates Z: 6 8.986 1.820 0.468 0.806 1.000 0.800 CB 1.152 6 residues pruned to eliminate duplicates Z: 10 6.713 1.805 0.076 0.654 0.889 0.889 CB 1.124 Z: 49 40.586 2.202 0.666 0.564 0.917 0.583 CB 1.637 49 residues pruned to eliminate duplicates Z: 8 6.701 1.783 0.549 0.455 0.714 0.429 O 1.344 8 residues pruned to eliminate duplicates Z: 11 11.187 1.727 0.324 0.732 0.900 0.600 CB 1.396 11 residues pruned to eliminate duplicates Z: 39 39.600 2.286 0.772 0.552 0.842 0.526 CB 1.789 40 residues pruned to eliminate duplicates Z: 8 9.968 1.813 0.965 0.545 1.000 0.571 CB 1.012 Z: 45 31.810 2.206 0.598 0.531 0.932 0.773 CB 1.416 45 residues pruned to eliminate duplicates 7 1.543 1.414 -0.128 0.684 0.833 0.500 CB 0.517 ? Z: 18 28.458 2.284 0.724 0.893 0.824 0.294 CB 1.528 18 residues pruned to eliminate duplicates Z: 11 22.670 2.182 0.755 0.832 1.000 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 9 2.758 1.658 0.163 0.302 0.875 0.500 CB 0.721 5 residues pruned to eliminate duplicates Z: 10 4.749 1.721 0.097 0.349 0.778 0.333 CB 1.270 Z: 9 4.238 1.813 0.303 0.404 0.875 0.625 CB 0.802 Z: 8 6.285 1.989 0.099 0.545 0.857 0.714 CB 1.213 Z: 17 29.107 2.212 0.851 0.713 0.938 0.750 CB 1.563 17 residues pruned to eliminate duplicates Z: 14 6.238 1.732 0.067 0.390 0.846 0.308 CB 1.244 14 residues pruned to eliminate duplicates Z: 38 29.533 2.102 0.710 0.545 0.892 0.568 CB 1.448 38 residues pruned to eliminate duplicates Z: 28 19.542 2.175 0.721 0.377 0.778 0.444 CB 1.472 28 residues pruned to eliminate duplicates Z: 9 12.914 1.748 0.375 0.882 1.000 0.750 CA 1.374 5 residues pruned to eliminate duplicates Z: 15 20.418 2.080 0.726 0.751 0.786 0.571 CB 1.546 15 residues pruned to eliminate duplicates Z: 17 20.865 2.008 0.773 0.724 0.875 0.562 CB 1.369 17 residues pruned to eliminate duplicates Z: 19 24.275 2.119 0.468 0.869 0.889 0.833 CB 1.512 19 residues pruned to eliminate duplicates Z: 10 15.668 2.099 0.404 0.755 0.889 0.556 CA 1.588 10 residues pruned to eliminate duplicates Z: 10 11.866 1.816 0.415 0.918 1.000 0.778 CB 1.085 8 residues pruned to eliminate duplicates Z: 36 18.976 1.945 0.660 0.460 0.857 0.400 CB 1.207 36 residues pruned to eliminate duplicates Z: 9 10.092 1.743 0.453 0.797 1.000 0.625 CB 1.086 9 residues pruned to eliminate duplicates Z: 6 2.925 1.827 -0.216 0.415 0.800 0.600 N 1.248 Z: 14 25.694 2.145 0.833 0.789 1.000 0.923 CB 1.407 14 residues pruned to eliminate duplicates Z: 45 30.581 2.123 0.556 0.522 0.932 0.591 CB 1.465 45 residues pruned to eliminate duplicates Z: 11 10.939 1.630 0.371 0.774 1.000 0.600 CA 1.215 11 residues pruned to eliminate duplicates Z: 11 19.290 1.806 0.768 0.909 1.000 0.900 CA 1.356 11 residues pruned to eliminate duplicates Z: 7 5.954 1.946 0.119 0.622 0.667 0.500 N 1.493 7 residues pruned to eliminate duplicates Z: 12 31.447 2.277 0.975 0.888 1.000 0.818 CB 1.519 12 residues pruned to eliminate duplicates Z: 7 4.702 1.747 0.335 0.242 0.833 0.333 CB 1.331 7 residues pruned to eliminate duplicates Z: 11 14.056 1.658 0.828 0.596 0.900 0.400 O 1.486 11 residues pruned to eliminate duplicates Z: 7 9.825 1.711 0.552 0.826 0.833 0.500 C 1.367 7 residues pruned to eliminate duplicates Z: 7 7.620 1.659 0.440 0.734 0.833 0.667 CA 1.266 7 residues pruned to eliminate duplicates Z: 12 21.498 1.862 0.954 0.767 1.000 0.545 CB 1.405 12 residues pruned to eliminate duplicates Z: 9 11.864 1.871 0.407 0.920 1.000 1.000 CB 1.122 9 residues pruned to eliminate duplicates Z: 42 37.312 2.191 0.700 0.655 0.927 0.463 CB 1.462 44 residues pruned to eliminate duplicates 6 1.953 1.555 0.647 0.296 0.600 0.400 N 0.714 ? Z: 13 19.632 1.999 0.913 0.715 0.917 0.583 CB 1.330 13 residues pruned to eliminate duplicates Z: 6 5.488 1.925 0.003 0.836 0.600 0.600 O 1.585 6 residues pruned to eliminate duplicates Z: 7 8.441 1.765 0.644 0.745 1.000 0.667 CA 0.954 7 residues pruned to eliminate duplicates Z: 20 16.210 1.871 0.553 0.592 0.789 0.474 CB 1.484 20 residues pruned to eliminate duplicates Z: 7 2.870 1.549 0.127 0.399 0.833 0.500 N 0.896 Z: 7 12.120 1.970 1.039 0.768 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 9 7.344 1.886 1.154 0.369 0.625 0.375 N 1.178 Z: 13 5.185 2.078 -0.159 0.332 0.917 0.583 CB 1.123 19 residues pruned to eliminate duplicates Z: 42 23.006 1.937 0.555 0.516 0.927 0.683 CB 1.267 39 residues pruned to eliminate duplicates Z: 43 49.248 2.356 0.834 0.568 0.905 0.524 CA 1.820 40 residues pruned to eliminate duplicates Z: 7 11.947 1.662 1.193 0.786 0.667 0.500 C 1.561 7 residues pruned to eliminate duplicates Z: 33 25.430 2.224 0.489 0.465 0.969 0.750 CB 1.452 33 residues pruned to eliminate duplicates Z: 19 18.066 2.017 0.651 0.579 0.833 0.500 CB 1.422 19 residues pruned to eliminate duplicates Z: 32 47.326 2.362 0.909 0.599 0.903 0.645 CB 1.899 32 residues pruned to eliminate duplicates Z: 6 7.159 1.498 0.694 0.836 1.000 1.000 CB 0.944 Z: 8 8.285 1.882 0.261 0.846 1.000 0.857 CB 0.981 9 residues pruned to eliminate duplicates Z: 8 12.105 1.903 0.241 0.815 0.857 0.857 N 1.719 8 residues pruned to eliminate duplicates Z: 9 12.683 2.082 0.577 0.845 0.875 0.625 CA 1.160 9 residues pruned to eliminate duplicates Z: 12 14.367 1.958 0.590 0.640 0.818 0.545 CB 1.492 12 residues pruned to eliminate duplicates Z: 6 3.384 1.850 -0.074 0.485 0.800 0.800 N 1.121 Z: 12 16.216 1.709 0.659 0.866 1.000 0.818 CB 1.263 12 residues pruned to eliminate duplicates Z: 14 11.210 2.118 0.480 0.208 0.923 0.231 CB 1.518 14 residues pruned to eliminate duplicates Z: 12 5.792 1.744 0.457 0.479 0.909 0.636 CB 0.772 10 residues pruned to eliminate duplicates Z: 12 10.005 1.679 0.534 0.600 0.818 0.727 CA 1.301 12 residues pruned to eliminate duplicates Z: 6 14.494 1.960 0.739 0.854 1.000 1.000 CB 1.405 6 residues pruned to eliminate duplicates Z: 6 6.317 1.523 0.476 0.744 1.000 0.600 CB 1.010 6 residues pruned to eliminate duplicates Z: 16 11.733 1.878 0.445 0.569 0.933 0.867 CB 1.119 16 residues pruned to eliminate duplicates Z: 8 10.654 1.861 0.471 0.723 0.857 0.857 CB 1.403 7 residues pruned to eliminate duplicates Z: 50 46.037 2.246 0.717 0.668 0.939 0.612 CB 1.555 50 residues pruned to eliminate duplicates Z: 11 6.016 1.774 0.307 0.369 0.700 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 42 21.865 2.127 0.412 0.479 0.854 0.537 CB 1.360 42 residues pruned to eliminate duplicates Z: 14 11.884 1.945 0.365 0.438 1.000 0.385 CA 1.323 14 residues pruned to eliminate duplicates Z: 9 15.612 1.964 0.532 0.804 1.000 0.625 CB 1.406 9 residues pruned to eliminate duplicates Z: 7 4.804 1.623 0.457 0.549 0.833 0.833 O 0.949 Z: 12 17.118 2.106 0.693 0.797 0.909 0.545 CB 1.228 13 residues pruned to eliminate duplicates Z: 6 7.677 1.789 0.246 0.689 1.000 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 20 9.332 1.806 0.568 0.430 0.737 0.579 CB 1.104 63 residues pruned to eliminate duplicates 6 1.484 1.201 1.108 0.273 0.600 0.200 CB 0.566 ? Z: 11 15.362 1.805 0.458 0.794 1.000 0.700 CB 1.427 11 residues pruned to eliminate duplicates Z: 28 28.406 2.204 0.497 0.719 0.889 0.630 CB 1.529 28 residues pruned to eliminate duplicates Z: 42 54.871 2.410 1.129 0.706 0.902 0.683 CB 1.535 42 residues pruned to eliminate duplicates Z: 11 13.252 2.215 0.764 0.871 0.900 0.800 CB 0.869 11 residues pruned to eliminate duplicates Z: 18 9.941 1.809 0.391 0.521 0.882 0.588 CB 1.063 Z: 32 42.177 2.348 0.712 0.616 0.903 0.742 CB 1.870 32 residues pruned to eliminate duplicates Z: 10 10.787 1.612 0.427 0.868 1.000 1.000 CB 1.143 9 residues pruned to eliminate duplicates Z: 18 20.181 2.189 0.323 0.861 0.941 0.824 CB 1.320 18 residues pruned to eliminate duplicates Z: 10 4.249 1.780 0.681 0.393 0.556 0.333 CB 0.954 Z: 15 30.131 2.169 0.960 0.892 0.929 0.571 CB 1.466 15 residues pruned to eliminate duplicates Z: 12 12.074 1.912 0.300 0.757 1.000 0.727 CB 1.165 12 residues pruned to eliminate duplicates Z: 15 19.603 1.932 0.630 0.561 0.929 0.643 CA 1.689 Z: 11 11.583 1.791 0.336 0.916 1.000 1.000 CB 1.081 11 residues pruned to eliminate duplicates Z: 29 19.258 1.861 0.759 0.577 0.821 0.357 CB 1.257 27 residues pruned to eliminate duplicates Z: 12 11.400 1.737 0.436 0.739 1.000 0.545 CB 1.112 12 residues pruned to eliminate duplicates Z: 8 6.637 1.598 0.515 0.610 1.000 0.714 CB 0.934 8 residues pruned to eliminate duplicates Z: 23 12.078 1.804 0.486 0.362 0.773 0.591 CB 1.442 23 residues pruned to eliminate duplicates Z: 12 9.525 1.748 0.181 0.755 0.909 0.545 CB 1.220 12 residues pruned to eliminate duplicates Z: 26 37.768 2.372 0.765 0.622 0.880 0.720 CA 1.828 26 residues pruned to eliminate duplicates Z: 13 8.801 1.924 0.338 0.459 0.917 0.667 CB 1.123 13 residues pruned to eliminate duplicates Z: 12 8.763 1.744 0.128 0.798 0.909 0.818 CB 1.138 12 residues pruned to eliminate duplicates Z: 21 28.123 2.167 0.820 0.672 0.950 0.750 CB 1.431 21 residues pruned to eliminate duplicates Z: 11 13.952 1.955 0.617 0.776 0.900 0.500 CA 1.216 11 residues pruned to eliminate duplicates Z: 49 41.268 2.277 0.667 0.565 0.833 0.542 CB 1.768 48 residues pruned to eliminate duplicates Z: 14 15.614 1.952 0.528 0.757 0.846 0.615 CB 1.365 16 residues pruned to eliminate duplicates 9 1.876 1.567 0.051 0.223 0.625 0.125 CB 0.891 ? Z: 13 4.535 1.480 0.392 0.349 0.917 0.500 CB 0.817 5 residues pruned to eliminate duplicates Z: 11 10.003 1.786 0.448 0.552 0.800 0.400 O 1.453 11 residues pruned to eliminate duplicates Z: 8 4.724 1.528 0.229 0.351 1.000 0.571 C 1.117 Z: 16 6.500 1.685 0.173 0.377 0.800 0.533 CB 1.210 16 residues pruned to eliminate duplicates Z: 32 18.241 1.976 0.562 0.525 0.871 0.484 CB 1.189 32 residues pruned to eliminate duplicates Z: 6 10.461 1.747 0.584 0.842 1.000 0.800 N 1.260 Z: 6 3.841 1.688 -0.039 0.743 1.000 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 13 26.299 2.125 0.798 0.848 0.917 0.833 CB 1.608 13 residues pruned to eliminate duplicates Z: 18 15.591 2.025 0.628 0.500 0.941 0.824 CB 1.219 18 residues pruned to eliminate duplicates Z: 40 51.587 2.369 0.783 0.699 0.974 0.641 CB 1.674 40 residues pruned to eliminate duplicates Z: 34 36.084 2.276 0.785 0.588 0.909 0.606 CB 1.563 34 residues pruned to eliminate duplicates Z: 18 10.656 1.694 0.799 0.592 0.824 0.588 CB 0.943 16 residues pruned to eliminate duplicates Z: 14 24.622 2.080 0.857 0.663 1.000 0.615 CB 1.520 14 residues pruned to eliminate duplicates Z: 13 28.403 2.169 1.107 0.821 0.917 0.583 CB 1.482 13 residues pruned to eliminate duplicates Z: 25 20.330 1.976 0.604 0.568 1.000 0.833 CB 1.226 13 residues pruned to eliminate duplicates Z: 55 27.314 2.015 0.646 0.471 0.833 0.407 CB 1.385 55 residues pruned to eliminate duplicates Z: 42 43.334 2.238 0.828 0.594 0.902 0.585 CB 1.675 42 residues pruned to eliminate duplicates Z: 15 21.489 2.209 0.690 0.665 0.857 0.429 CA 1.541 15 residues pruned to eliminate duplicates Z: 6 8.824 1.715 0.615 0.524 1.000 0.600 CA 1.391 Z: 8 7.643 1.972 0.215 0.595 1.000 0.571 CB 1.102 10 residues pruned to eliminate duplicates 6 1.393 1.101 0.724 0.290 0.600 0.400 N 0.692 ? Z: 6 7.164 1.803 0.516 0.807 1.000 1.000 CB 0.897 6 residues pruned to eliminate duplicates Z: 22 12.650 1.742 0.533 0.584 0.857 0.619 CB 1.113 22 residues pruned to eliminate duplicates Z: 23 11.234 2.147 0.195 0.370 0.818 0.500 CB 1.311 23 residues pruned to eliminate duplicates Z: 11 28.435 2.254 0.845 0.886 1.000 1.000 CB 1.561 11 residues pruned to eliminate duplicates Z: 18 16.015 2.139 0.583 0.586 0.765 0.353 CB 1.381 18 residues pruned to eliminate duplicates Z: 9 9.451 1.688 0.215 0.808 1.000 0.875 CB 1.244 9 residues pruned to eliminate duplicates Z: 6 9.407 2.025 0.353 0.849 1.000 0.800 CB 1.139 6 residues pruned to eliminate duplicates Z: 6 3.781 1.765 -0.091 0.485 1.000 0.800 CB 1.069 5 residues pruned to eliminate duplicates Z: 8 4.613 1.823 0.064 0.452 0.857 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 23 15.519 1.821 0.623 0.498 0.864 0.545 CB 1.299 23 residues pruned to eliminate duplicates Z: 8 2.695 1.682 -0.305 0.515 0.857 0.571 CB 1.001 8 residues pruned to eliminate duplicates 6 0.486 1.236 0.232 0.573 0.800 0.400 N 0.166 ? Z: 9 5.487 1.544 0.235 0.432 0.875 0.375 CA 1.248 9 residues pruned to eliminate duplicates Z: 18 25.631 2.089 0.765 0.699 1.000 0.706 CB 1.406 18 residues pruned to eliminate duplicates Z: 18 12.159 1.832 0.517 0.532 0.824 0.294 CB 1.248 18 residues pruned to eliminate duplicates Z: 10 8.729 1.774 0.111 0.823 0.778 0.556 CA 1.435 10 residues pruned to eliminate duplicates Z: 9 5.838 1.701 0.636 0.426 0.875 0.625 CB 0.915 Z: 33 37.011 2.260 0.717 0.594 0.906 0.656 CB 1.700 33 residues pruned to eliminate duplicates 6 1.668 1.464 0.107 0.290 0.800 0.200 CB 0.728 ? Z: 12 6.371 1.663 0.247 0.366 0.909 0.364 CB 1.176 12 residues pruned to eliminate duplicates Z: 9 9.496 1.762 0.328 0.821 1.000 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 10 11.292 1.832 0.419 0.839 0.889 0.778 CB 1.216 10 residues pruned to eliminate duplicates Z: 18 10.695 2.036 0.401 0.419 0.824 0.588 CB 1.201 18 residues pruned to eliminate duplicates Z: 10 7.677 1.760 0.040 0.810 0.778 0.667 CA 1.373 10 residues pruned to eliminate duplicates Z: 10 18.268 1.887 0.822 0.903 0.889 0.889 CB 1.420 10 residues pruned to eliminate duplicates Z: 22 25.981 2.210 1.239 0.524 0.857 0.524 CB 1.305 22 residues pruned to eliminate duplicates Z: 9 16.427 1.849 0.580 0.814 1.000 0.750 CA 1.514 9 residues pruned to eliminate duplicates Z: 6 6.087 1.687 0.281 0.791 0.800 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 12 5.058 1.714 0.431 0.458 0.727 0.636 CB 0.892 12 residues pruned to eliminate duplicates Z: 7 6.428 1.837 0.662 0.658 0.833 0.333 CB 0.891 Z: 27 17.931 2.033 0.454 0.506 0.808 0.577 CB 1.464 28 residues pruned to eliminate duplicates Z: 17 20.787 2.058 0.659 0.603 1.000 0.750 CB 1.380 17 residues pruned to eliminate duplicates Z: 8 15.121 1.906 0.384 0.885 1.000 0.857 CB 1.564 8 residues pruned to eliminate duplicates Z: 12 8.838 1.849 0.408 0.390 0.909 0.364 CB 1.265 12 residues pruned to eliminate duplicates Z: 27 33.997 2.263 0.706 0.601 0.962 0.692 CA 1.631 27 residues pruned to eliminate duplicates Z: 11 9.953 1.761 0.219 0.759 1.000 0.600 CB 1.165 11 residues pruned to eliminate duplicates Z: 25 24.230 2.122 0.892 0.457 0.917 0.500 CB 1.404 25 residues pruned to eliminate duplicates Z: 41 23.982 1.989 0.507 0.541 0.975 0.775 CB 1.247 40 residues pruned to eliminate duplicates Z: 9 8.076 1.797 0.653 0.658 0.875 0.625 CB 0.949 7 residues pruned to eliminate duplicates Z: 10 4.388 1.619 0.131 0.379 0.778 0.556 O 1.169 Z: 22 12.409 1.798 0.282 0.465 0.952 0.619 CB 1.279 22 residues pruned to eliminate duplicates Z: 6 8.870 1.981 0.662 0.820 0.800 0.600 CA 1.141 6 residues pruned to eliminate duplicates Z: 12 24.867 2.246 0.561 0.894 1.000 0.818 CB 1.534 12 residues pruned to eliminate duplicates Z: 6 3.157 1.693 0.505 0.399 0.600 0.400 N 1.028 Z: 9 10.317 1.719 0.370 0.767 1.000 0.875 CB 1.222 9 residues pruned to eliminate duplicates Z: 7 3.943 1.355 0.426 0.347 1.000 0.500 CB 0.984 Z: 28 17.936 1.983 0.631 0.446 0.852 0.407 CB 1.325 28 residues pruned to eliminate duplicates Z: 7 12.018 1.869 0.383 0.861 1.000 0.833 CA 1.395 7 residues pruned to eliminate duplicates Z: 9 9.413 2.039 0.301 0.467 0.875 0.500 N 1.483 6 residues pruned to eliminate duplicates Z: 28 35.738 2.404 0.822 0.587 0.889 0.630 CB 1.626 28 residues pruned to eliminate duplicates Z: 12 29.325 2.249 0.786 0.892 1.000 1.000 CA 1.581 12 residues pruned to eliminate duplicates Z: 9 4.348 1.630 0.229 0.487 0.750 0.625 CB 1.036 Z: 8 2.797 1.664 0.282 0.215 0.714 0.286 CB 0.970 Z: 21 11.156 1.704 0.482 0.458 0.850 0.450 CB 1.213 21 residues pruned to eliminate duplicates Z: 7 7.086 1.765 0.407 0.777 0.667 0.500 CB 1.369 7 residues pruned to eliminate duplicates Z: 8 7.621 1.744 0.331 0.651 1.000 0.857 CB 1.077 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 29 36.578 2.284 0.914 0.526 0.964 0.607 CB 1.598 29 residues pruned to eliminate duplicates Z: 28 33.132 2.264 0.892 0.534 0.926 0.630 CB 1.554 28 residues pruned to eliminate duplicates Z: 38 34.787 2.294 0.612 0.494 0.973 0.676 CB 1.598 37 residues pruned to eliminate duplicates Z: 12 25.894 2.316 0.702 0.795 0.909 0.636 CB 1.682 13 residues pruned to eliminate duplicates Z: 13 28.561 2.242 0.801 0.865 1.000 0.750 CA 1.496 13 residues pruned to eliminate duplicates Z: 37 33.045 2.306 0.557 0.474 0.972 0.528 CB 1.619 37 residues pruned to eliminate duplicates Z: 13 27.707 2.256 0.855 0.874 1.000 0.833 CA 1.391 13 residues pruned to eliminate duplicates Z: 28 33.763 2.284 0.753 0.532 0.963 0.593 CA 1.634 28 residues pruned to eliminate duplicates Z: 45 31.345 2.237 0.522 0.474 0.955 0.659 CB 1.493 45 residues pruned to eliminate duplicates Z: 38 32.657 2.281 0.628 0.461 0.946 0.649 CB 1.591 38 residues pruned to eliminate duplicates Z: 45 33.541 2.239 0.578 0.529 0.932 0.682 CB 1.493 45 residues pruned to eliminate duplicates Z: 45 33.769 2.234 0.523 0.555 0.955 0.682 CB 1.486 44 residues pruned to eliminate duplicates Z: 6 6.093 1.825 0.291 0.433 1.000 0.800 CA 1.240 6 residues pruned to eliminate duplicates Z: 44 33.098 2.230 0.595 0.548 0.930 0.744 CB 1.455 45 residues pruned to eliminate duplicates Z: 8 12.168 2.054 0.536 0.525 1.000 0.714 CB 1.423 8 residues pruned to eliminate duplicates Z: 28 30.984 2.279 0.669 0.545 0.926 0.778 CA 1.621 27 residues pruned to eliminate duplicates Z: 7 5.863 1.791 0.686 0.418 0.833 0.333 CA 1.036 7 residues pruned to eliminate duplicates Z: 44 28.219 2.250 0.396 0.496 0.907 0.721 CB 1.517 44 residues pruned to eliminate duplicates Z: 43 31.622 2.249 0.611 0.494 0.929 0.667 CB 1.459 43 residues pruned to eliminate duplicates Z: 47 28.223 2.157 0.477 0.496 0.913 0.717 CB 1.437 47 residues pruned to eliminate duplicates Z: 41 32.237 2.279 0.557 0.495 0.950 0.675 CB 1.520 41 residues pruned to eliminate duplicates Z: 44 31.743 2.234 0.444 0.530 0.953 0.651 CB 1.528 44 residues pruned to eliminate duplicates Z: 44 33.312 2.226 0.571 0.551 0.953 0.767 CB 1.449 44 residues pruned to eliminate duplicates Z: 6 6.900 1.778 0.802 0.296 0.800 0.600 N 1.513 6 residues pruned to eliminate duplicates Z: 38 35.565 2.298 0.694 0.507 0.946 0.649 CB 1.576 38 residues pruned to eliminate duplicates Z: 44 34.521 2.262 0.583 0.521 0.953 0.651 CB 1.510 44 residues pruned to eliminate duplicates Z: 44 31.957 2.238 0.500 0.535 0.953 0.744 CB 1.471 44 residues pruned to eliminate duplicates Z: 44 34.615 2.249 0.583 0.544 0.977 0.674 CB 1.454 44 residues pruned to eliminate duplicates Z: 15 10.986 2.208 0.245 0.495 0.857 0.714 CB 1.252 15 residues pruned to eliminate duplicates Z: 40 34.564 2.236 0.714 0.520 0.923 0.718 CB 1.533 40 residues pruned to eliminate duplicates Z: 34 28.277 2.242 0.646 0.456 0.848 0.667 CB 1.644 34 residues pruned to eliminate duplicates Z: 42 35.832 2.281 0.656 0.558 0.951 0.780 CB 1.472 42 residues pruned to eliminate duplicates Z: 18 9.232 2.052 0.285 0.415 0.824 0.647 CB 1.126 18 residues pruned to eliminate duplicates Z: 45 32.816 2.237 0.536 0.526 0.955 0.705 CB 1.470 45 residues pruned to eliminate duplicates Z: 17 11.621 2.102 0.400 0.483 0.875 0.750 CB 1.149 17 residues pruned to eliminate duplicates Z: 20 9.427 1.974 0.363 0.463 0.842 0.526 CB 0.992 20 residues pruned to eliminate duplicates Z: 44 36.628 2.240 0.622 0.564 0.977 0.814 CB 1.479 44 residues pruned to eliminate duplicates Z: 14 13.150 1.901 0.360 0.580 0.923 0.615 CB 1.414 13 residues pruned to eliminate duplicates Z: 6 4.855 1.618 0.441 0.699 0.600 0.200 CA 1.294 6 residues pruned to eliminate duplicates Z: 17 9.751 1.706 0.403 0.451 0.938 0.562 CB 1.142 17 residues pruned to eliminate duplicates Z: 17 9.728 1.724 0.286 0.463 0.938 0.625 CB 1.216 17 residues pruned to eliminate duplicates Z: 15 11.617 1.820 0.569 0.478 0.929 0.643 CB 1.198 14 residues pruned to eliminate duplicates Z: 8 5.894 1.820 0.152 0.484 0.857 0.143 CA 1.259 8 residues pruned to eliminate duplicates Z: 14 12.137 1.880 0.317 0.511 1.000 0.538 CB 1.345 14 residues pruned to eliminate duplicates Z: 17 9.564 1.680 0.310 0.422 1.000 0.375 CB 1.177 17 residues pruned to eliminate duplicates Z: 14 11.063 1.869 0.400 0.530 0.923 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 50 27.002 2.089 0.590 0.520 0.857 0.449 CB 1.328 50 residues pruned to eliminate duplicates Z: 36 20.990 2.035 0.588 0.511 0.829 0.371 CB 1.311 36 residues pruned to eliminate duplicates Z: 40 19.709 1.968 0.542 0.515 0.872 0.513 CB 1.175 40 residues pruned to eliminate duplicates Z: 15 9.403 1.846 0.403 0.525 0.714 0.357 CB 1.326 15 residues pruned to eliminate duplicates Z: 14 13.355 2.034 0.552 0.583 0.769 0.385 CB 1.409 14 residues pruned to eliminate duplicates Z: 34 24.050 2.020 0.624 0.517 0.909 0.364 CB 1.380 34 residues pruned to eliminate duplicates Z: 79 48.322 2.159 0.734 0.538 0.936 0.564 CB 1.504 79 residues pruned to eliminate duplicates Z: 56 30.624 2.009 0.753 0.516 0.855 0.509 CB 1.351 56 residues pruned to eliminate duplicates Z: 34 23.352 2.014 0.669 0.521 0.879 0.424 CB 1.348 34 residues pruned to eliminate duplicates Z: 25 11.879 2.009 0.524 0.422 0.750 0.500 CB 1.145 25 residues pruned to eliminate duplicates Z: 32 26.714 2.066 0.771 0.552 0.935 0.387 CB 1.332 33 residues pruned to eliminate duplicates Z: 11 9.504 1.869 0.511 0.556 0.800 0.300 CB 1.260 11 residues pruned to eliminate duplicates Z: 33 25.507 2.046 0.682 0.538 0.906 0.375 CB 1.394 33 residues pruned to eliminate duplicates Z: 24 14.196 1.933 0.613 0.451 0.826 0.348 CB 1.209 24 residues pruned to eliminate duplicates Z: 21 17.231 1.976 0.702 0.524 0.800 0.500 CB 1.398 21 residues pruned to eliminate duplicates Z: 57 27.765 2.004 0.631 0.475 0.857 0.411 CB 1.357 57 residues pruned to eliminate duplicates Z: 32 23.787 2.040 0.791 0.528 0.871 0.419 CB 1.306 32 residues pruned to eliminate duplicates Z: 21 21.047 2.010 0.709 0.558 0.900 0.550 CB 1.438 21 residues pruned to eliminate duplicates Z: 21 23.467 2.070 0.785 0.550 0.900 0.450 CB 1.503 21 residues pruned to eliminate duplicates Z: 20 19.325 2.075 0.671 0.574 0.842 0.421 CB 1.414 20 residues pruned to eliminate duplicates Z: 49 27.297 2.063 0.590 0.489 0.896 0.583 CB 1.356 49 residues pruned to eliminate duplicates Z: 22 20.769 2.031 0.658 0.530 0.857 0.381 CB 1.525 22 residues pruned to eliminate duplicates Z: 33 22.216 1.994 0.699 0.530 0.844 0.375 CB 1.334 33 residues pruned to eliminate duplicates Z: 21 22.452 2.075 0.710 0.536 0.900 0.500 CB 1.518 21 residues pruned to eliminate duplicates Z: 32 24.312 2.046 0.716 0.533 0.903 0.548 CB 1.334 32 residues pruned to eliminate duplicates Z: 41 21.726 2.001 0.639 0.456 0.800 0.525 CB 1.369 41 residues pruned to eliminate duplicates Z: 22 25.396 2.004 0.855 0.547 0.905 0.524 CB 1.573 22 residues pruned to eliminate duplicates Z: 23 21.407 2.020 0.841 0.492 0.864 0.364 CB 1.433 23 residues pruned to eliminate duplicates Z: 23 19.392 1.938 0.814 0.483 0.864 0.409 CB 1.385 23 residues pruned to eliminate duplicates Z: 21 25.642 2.077 0.935 0.554 0.900 0.450 CB 1.505 21 residues pruned to eliminate duplicates Z: 6 2.615 1.549 0.873 0.100 1.000 0.400 CB 0.671 Z: 6 7.357 1.732 0.557 0.397 1.000 0.200 CA 1.359 12 residues pruned to eliminate duplicates Z: 22 18.044 2.056 0.601 0.462 0.857 0.476 CB 1.451 22 residues pruned to eliminate duplicates Z: 56 25.624 2.025 0.575 0.535 0.855 0.473 CB 1.226 57 residues pruned to eliminate duplicates Z: 10 20.997 2.399 0.880 0.811 0.667 0.222 CB 1.776 10 residues pruned to eliminate duplicates Z: 46 52.134 2.376 0.819 0.591 0.889 0.556 CB 1.853 49 residues pruned to eliminate duplicates Z: 13 21.783 2.035 0.841 0.791 0.917 0.417 CA 1.418 13 residues pruned to eliminate duplicates Z: 19 23.121 2.211 0.811 0.546 0.833 0.500 CA 1.561 19 residues pruned to eliminate duplicates Z: 46 51.987 2.338 0.862 0.618 0.867 0.578 CB 1.838 47 residues pruned to eliminate duplicates Z: 14 25.833 2.030 1.017 0.822 0.846 0.308 CA 1.565 14 residues pruned to eliminate duplicates Z: 42 41.824 2.268 0.818 0.516 0.902 0.488 CB 1.729 42 residues pruned to eliminate duplicates Z: 45 56.432 2.381 0.788 0.616 0.955 0.523 CA 1.877 45 residues pruned to eliminate duplicates Z: 39 58.577 2.407 0.895 0.658 0.947 0.526 CA 1.899 39 residues pruned to eliminate duplicates Z: 46 51.462 2.319 0.856 0.597 0.867 0.511 CA 1.874 46 residues pruned to eliminate duplicates Z: 6 4.818 1.516 1.177 0.368 0.800 0.600 CA 0.940 6 residues pruned to eliminate duplicates Z: 45 50.367 2.367 0.777 0.600 0.886 0.568 CA 1.852 45 residues pruned to eliminate duplicates Z: 47 51.149 2.366 0.760 0.597 0.891 0.609 CB 1.852 47 residues pruned to eliminate duplicates Z: 46 51.803 2.346 0.901 0.589 0.867 0.556 CA 1.834 46 residues pruned to eliminate duplicates Z: 38 44.061 2.305 0.882 0.525 0.865 0.595 CA 1.885 38 residues pruned to eliminate duplicates Z: 79 46.016 2.180 0.718 0.538 0.872 0.474 CB 1.538 79 residues pruned to eliminate duplicates Z: 8 18.960 2.427 0.909 0.819 0.714 0.571 CA 1.642 8 residues pruned to eliminate duplicates Z: 37 53.834 2.417 0.833 0.655 0.917 0.556 CA 1.911 37 residues pruned to eliminate duplicates Z: 48 45.527 2.269 0.765 0.557 0.894 0.553 CB 1.757 48 residues pruned to eliminate duplicates Z: 30 50.152 2.423 0.893 0.567 0.966 0.448 CA 1.971 30 residues pruned to eliminate duplicates Z: 36 51.149 2.406 0.882 0.563 0.943 0.486 CB 1.905 36 residues pruned to eliminate duplicates Z: 39 48.928 2.337 0.874 0.580 0.868 0.447 CA 1.932 39 residues pruned to eliminate duplicates Z: 43 41.143 2.289 0.701 0.488 0.929 0.357 CA 1.778 43 residues pruned to eliminate duplicates Z: 47 37.491 2.233 0.772 0.502 0.848 0.435 CB 1.644 47 residues pruned to eliminate duplicates Z: 10 19.190 2.386 0.608 0.610 0.778 0.444 CB 1.931 10 residues pruned to eliminate duplicates Z: 46 53.698 2.342 0.847 0.559 0.933 0.556 CB 1.872 46 residues pruned to eliminate duplicates Z: 34 45.412 2.392 0.784 0.570 0.909 0.545 CB 1.904 34 residues pruned to eliminate duplicates Z: 23 23.658 2.269 0.539 0.494 0.864 0.636 CB 1.683 23 residues pruned to eliminate duplicates Z: 38 41.682 2.311 0.792 0.544 0.865 0.486 CB 1.833 38 residues pruned to eliminate duplicates Z: 41 43.533 2.333 0.912 0.507 0.850 0.525 CB 1.803 41 residues pruned to eliminate duplicates Z: 39 42.958 2.309 0.826 0.525 0.895 0.632 CA 1.803 39 residues pruned to eliminate duplicates Z: 17 27.213 2.366 0.408 0.606 1.000 0.625 CB 1.846 17 residues pruned to eliminate duplicates Z: 46 51.540 2.361 0.829 0.579 0.911 0.600 CB 1.809 46 residues pruned to eliminate duplicates Z: 45 47.433 2.325 0.711 0.562 0.955 0.568 CB 1.773 45 residues pruned to eliminate duplicates Z: 37 47.341 2.329 0.946 0.563 0.889 0.611 CA 1.843 37 residues pruned to eliminate duplicates Z: 18 25.483 2.230 0.557 0.528 1.000 0.588 CB 1.732 18 residues pruned to eliminate duplicates Z: 46 55.419 2.326 0.902 0.608 0.933 0.578 CA 1.806 46 residues pruned to eliminate duplicates Z: 33 17.654 1.949 0.571 0.551 0.875 0.562 CB 1.108 33 residues pruned to eliminate duplicates Z: 36 15.144 1.857 0.600 0.514 0.857 0.629 CB 0.992 36 residues pruned to eliminate duplicates Z: 12 12.939 2.109 0.659 0.536 0.909 0.636 CB 1.184 12 residues pruned to eliminate duplicates Z: 35 11.665 1.902 0.490 0.384 0.794 0.471 CB 1.006 35 residues pruned to eliminate duplicates Z: 33 16.181 1.933 0.522 0.534 0.906 0.531 CB 1.037 33 residues pruned to eliminate duplicates Z: 6 11.467 2.061 0.749 0.819 0.800 0.200 CB 1.349 6 residues pruned to eliminate duplicates Z: 73 39.454 2.111 0.773 0.525 0.875 0.583 CB 1.385 73 residues pruned to eliminate duplicates Z: 41 20.005 1.974 0.538 0.512 0.900 0.650 CB 1.144 41 residues pruned to eliminate duplicates Z: 42 15.784 1.883 0.420 0.455 0.902 0.512 CB 1.070 42 residues pruned to eliminate duplicates Z: 32 13.240 1.952 0.415 0.392 0.839 0.387 CB 1.151 32 residues pruned to eliminate duplicates Z: 24 13.621 1.975 0.536 0.443 0.913 0.478 CB 1.087 24 residues pruned to eliminate duplicates Z: 30 15.972 1.908 0.522 0.570 0.897 0.552 CB 1.065 30 residues pruned to eliminate duplicates Z: 36 16.210 1.924 0.525 0.529 0.914 0.543 CB 0.993 36 residues pruned to eliminate duplicates Z: 21 12.757 1.848 0.586 0.521 0.950 0.550 CB 1.003 21 residues pruned to eliminate duplicates Z: 37 16.428 1.931 0.645 0.498 0.889 0.583 CB 0.972 37 residues pruned to eliminate duplicates Z: 14 23.820 2.190 0.640 0.742 1.000 0.769 CB 1.481 14 residues pruned to eliminate duplicates Z: 39 43.602 2.232 0.844 0.708 0.947 0.605 CB 1.502 42 residues pruned to eliminate duplicates Z: 13 19.532 1.835 0.985 0.703 0.917 0.333 CB 1.403 13 residues pruned to eliminate duplicates Z: 43 31.758 2.143 0.594 0.658 0.905 0.524 CB 1.369 43 residues pruned to eliminate duplicates Z: 40 42.600 2.237 0.684 0.719 0.974 0.615 CB 1.525 41 residues pruned to eliminate duplicates Z: 12 18.478 2.078 0.927 0.813 0.909 0.455 CA 1.165 12 residues pruned to eliminate duplicates Z: 40 48.232 2.225 0.897 0.724 0.974 0.641 CB 1.535 40 residues pruned to eliminate duplicates Z: 12 21.375 2.099 0.772 0.829 1.000 0.727 CA 1.304 12 residues pruned to eliminate duplicates Z: 41 38.390 2.196 0.731 0.703 0.875 0.625 CB 1.517 41 residues pruned to eliminate duplicates Z: 41 40.065 2.206 0.699 0.698 0.925 0.625 CB 1.525 41 residues pruned to eliminate duplicates Z: 41 37.496 2.214 0.660 0.704 0.925 0.650 CB 1.448 41 residues pruned to eliminate duplicates Z: 41 42.176 2.202 0.722 0.704 0.975 0.625 CB 1.499 41 residues pruned to eliminate duplicates Z: 41 32.555 2.162 0.593 0.700 0.925 0.475 CB 1.346 41 residues pruned to eliminate duplicates Z: 44 38.461 2.155 0.688 0.687 0.953 0.721 CB 1.425 44 residues pruned to eliminate duplicates Z: 42 45.398 2.171 0.808 0.690 0.976 0.634 CB 1.556 42 residues pruned to eliminate duplicates Z: 45 41.262 2.129 0.711 0.711 0.977 0.705 CB 1.443 40 residues pruned to eliminate duplicates Z: 19 23.870 2.063 0.405 0.828 1.000 0.667 CB 1.461 19 residues pruned to eliminate duplicates Z: 44 44.906 2.152 0.921 0.708 0.953 0.605 CB 1.438 44 residues pruned to eliminate duplicates Z: 19 26.262 2.262 0.457 0.876 0.889 0.444 CB 1.537 19 residues pruned to eliminate duplicates Z: 42 38.496 2.188 0.719 0.690 0.951 0.537 CB 1.412 42 residues pruned to eliminate duplicates Z: 44 40.634 2.147 0.945 0.689 0.907 0.465 CB 1.376 45 residues pruned to eliminate duplicates Z: 19 32.857 2.280 0.786 0.863 0.889 0.444 CB 1.570 19 residues pruned to eliminate duplicates Z: 40 46.021 2.235 0.855 0.731 0.949 0.590 CB 1.522 44 residues pruned to eliminate duplicates Z: 16 30.777 2.252 0.908 0.877 0.933 0.400 CB 1.439 16 residues pruned to eliminate duplicates Z: 54 33.672 2.006 0.823 0.596 0.906 0.453 CB 1.274 54 residues pruned to eliminate duplicates Z: 42 42.338 2.192 0.788 0.680 0.976 0.561 CB 1.465 42 residues pruned to eliminate duplicates Z: 42 38.270 2.184 0.836 0.700 0.927 0.634 CB 1.339 42 residues pruned to eliminate duplicates Z: 41 39.817 2.197 0.688 0.699 0.950 0.550 CB 1.490 41 residues pruned to eliminate duplicates Z: 41 43.952 2.208 0.787 0.715 0.975 0.500 CB 1.487 41 residues pruned to eliminate duplicates Z: 44 40.467 2.158 0.741 0.694 0.953 0.535 CB 1.443 44 residues pruned to eliminate duplicates Z: 42 40.615 2.195 0.840 0.672 0.927 0.512 CB 1.446 42 residues pruned to eliminate duplicates Z: 45 41.157 2.117 0.800 0.699 0.955 0.500 CB 1.423 45 residues pruned to eliminate duplicates Z: 43 35.870 2.135 0.669 0.680 0.952 0.571 CB 1.381 43 residues pruned to eliminate duplicates Z: 42 36.511 2.175 0.709 0.693 0.902 0.488 CB 1.425 42 residues pruned to eliminate duplicates Z: 6 5.921 1.726 0.255 0.586 1.000 0.800 O 1.125 5 residues pruned to eliminate duplicates Z: 10 7.713 1.726 0.107 0.694 0.889 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 21 11.395 1.839 0.372 0.492 0.800 0.450 CB 1.272 21 residues pruned to eliminate duplicates Z: 11 6.530 1.747 0.054 0.408 0.900 0.400 O 1.372 11 residues pruned to eliminate duplicates Z: 10 4.391 1.747 0.046 0.439 0.667 0.444 N 1.279 10 residues pruned to eliminate duplicates Z: 13 6.859 1.653 0.415 0.530 0.750 0.417 CB 1.096 13 residues pruned to eliminate duplicates Z: 9 5.039 1.715 0.352 0.404 0.625 0.375 CB 1.360 9 residues pruned to eliminate duplicates Z: 53 39.281 2.198 0.615 0.529 0.904 0.558 CB 1.650 61 residues pruned to eliminate duplicates Z: 52 34.548 2.133 0.648 0.521 0.843 0.549 CB 1.599 61 residues pruned to eliminate duplicates Z: 48 40.102 2.238 0.679 0.542 0.851 0.617 CB 1.755 48 residues pruned to eliminate duplicates Z: 48 40.400 2.217 0.663 0.563 0.894 0.553 CB 1.683 48 residues pruned to eliminate duplicates Z: 44 39.399 2.250 0.654 0.535 0.860 0.558 CB 1.813 44 residues pruned to eliminate duplicates Z: 45 48.566 2.296 0.695 0.581 0.977 0.545 CB 1.781 45 residues pruned to eliminate duplicates Z: 49 40.429 2.216 0.682 0.567 0.896 0.583 CB 1.639 49 residues pruned to eliminate duplicates Z: 46 42.362 2.272 0.675 0.552 0.889 0.600 CB 1.775 46 residues pruned to eliminate duplicates Z: 54 40.780 2.181 0.661 0.519 0.906 0.566 CB 1.676 54 residues pruned to eliminate duplicates Z: 45 41.936 2.279 0.638 0.543 0.909 0.545 CB 1.787 45 residues pruned to eliminate duplicates Z: 11 20.271 2.163 0.521 0.728 1.000 0.600 CB 1.587 11 residues pruned to eliminate duplicates Z: 46 42.001 2.264 0.737 0.572 0.889 0.533 CB 1.670 46 residues pruned to eliminate duplicates Z: 46 47.127 2.266 0.696 0.559 0.956 0.578 CB 1.806 46 residues pruned to eliminate duplicates Z: 50 43.131 2.234 0.614 0.563 0.939 0.571 CB 1.713 50 residues pruned to eliminate duplicates Z: 6 4.917 1.569 0.850 0.410 1.000 0.800 CB 0.832 6 residues pruned to eliminate duplicates Z: 37 37.554 2.223 0.669 0.565 0.944 0.667 CA 1.677 37 residues pruned to eliminate duplicates Z: 40 34.575 2.193 0.600 0.584 0.897 0.692 CA 1.623 40 residues pruned to eliminate duplicates Z: 54 38.373 2.152 0.681 0.535 0.849 0.528 CB 1.658 54 residues pruned to eliminate duplicates Z: 50 43.172 2.205 0.694 0.563 0.939 0.551 CA 1.654 50 residues pruned to eliminate duplicates Z: 45 48.661 2.296 0.718 0.587 0.977 0.636 CB 1.751 45 residues pruned to eliminate duplicates Z: 46 39.894 2.210 0.776 0.537 0.844 0.511 CA 1.731 46 residues pruned to eliminate duplicates Z: 48 43.145 2.223 0.796 0.538 0.894 0.596 CB 1.699 48 residues pruned to eliminate duplicates Z: 60 38.740 2.161 0.631 0.520 0.847 0.542 CB 1.655 58 residues pruned to eliminate duplicates Z: 10 21.350 2.237 0.919 0.789 0.778 0.444 CA 1.653 10 residues pruned to eliminate duplicates Z: 49 45.096 2.234 0.800 0.573 0.917 0.604 CB 1.647 49 residues pruned to eliminate duplicates Z: 45 50.157 2.298 0.731 0.601 0.977 0.591 CA 1.767 45 residues pruned to eliminate duplicates Z: 41 41.465 2.197 0.770 0.561 0.900 0.575 CA 1.765 41 residues pruned to eliminate duplicates Z: 30 41.164 2.307 0.841 0.596 0.931 0.724 CA 1.764 30 residues pruned to eliminate duplicates Z: 42 40.685 2.182 0.700 0.547 0.927 0.585 CA 1.765 42 residues pruned to eliminate duplicates Z: 50 44.550 2.192 0.793 0.547 0.898 0.510 CB 1.723 50 residues pruned to eliminate duplicates Z: 47 49.861 2.258 0.790 0.588 0.978 0.587 CB 1.710 47 residues pruned to eliminate duplicates Z: 26 29.293 2.257 0.745 0.494 0.920 0.560 CB 1.627 26 residues pruned to eliminate duplicates Z: 47 44.519 2.259 0.729 0.588 0.935 0.630 CB 1.652 47 residues pruned to eliminate duplicates Z: 46 43.891 2.241 0.748 0.587 0.911 0.600 CB 1.686 46 residues pruned to eliminate duplicates Z: 43 36.879 2.167 0.664 0.508 0.929 0.476 CB 1.686 43 residues pruned to eliminate duplicates Z: 46 44.778 2.260 0.747 0.587 0.911 0.600 CB 1.706 46 residues pruned to eliminate duplicates Z: 25 17.744 2.025 0.522 0.445 0.792 0.583 CB 1.571 25 residues pruned to eliminate duplicates Z: 13 18.645 2.210 0.687 0.577 0.917 0.667 CB 1.463 13 residues pruned to eliminate duplicates Z: 16 20.592 2.216 0.665 0.594 0.867 0.600 CB 1.519 16 residues pruned to eliminate duplicates Z: 44 43.991 2.261 0.779 0.557 0.930 0.535 CB 1.696 44 residues pruned to eliminate duplicates Z: 9 6.504 1.739 0.483 0.470 0.750 0.625 CA 1.226 9 residues pruned to eliminate duplicates Z: 20 24.553 2.184 0.484 0.639 1.000 0.842 CA 1.525 20 residues pruned to eliminate duplicates Z: 8 5.856 1.904 0.373 0.348 0.714 0.571 CB 1.398 8 residues pruned to eliminate duplicates Z: 46 46.458 2.268 0.844 0.595 0.889 0.622 CB 1.702 46 residues pruned to eliminate duplicates Z: 71 39.147 2.115 0.651 0.529 0.843 0.500 CB 1.545 78 residues pruned to eliminate duplicates Z: 27 18.658 2.058 0.513 0.524 0.846 0.654 CB 1.357 27 residues pruned to eliminate duplicates Z: 24 16.589 2.023 0.701 0.428 0.826 0.348 CB 1.311 24 residues pruned to eliminate duplicates Z: 20 18.187 1.877 0.634 0.533 0.842 0.474 N 1.563 20 residues pruned to eliminate duplicates Z: 19 13.631 2.060 0.709 0.387 0.833 0.500 CB 1.234 19 residues pruned to eliminate duplicates Z: 10 12.051 1.978 0.825 0.542 0.889 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 18 18.730 2.100 0.889 0.483 0.882 0.647 CB 1.320 18 residues pruned to eliminate duplicates Z: 26 18.313 2.118 0.847 0.416 0.840 0.360 CB 1.217 26 residues pruned to eliminate duplicates Z: 29 20.756 2.040 0.531 0.540 0.929 0.536 CB 1.300 29 residues pruned to eliminate duplicates Z: 33 19.112 1.981 0.551 0.418 0.875 0.469 CB 1.369 33 residues pruned to eliminate duplicates Z: 20 11.994 2.033 0.569 0.358 0.789 0.211 CB 1.274 20 residues pruned to eliminate duplicates Z: 17 22.081 2.232 0.937 0.494 0.875 0.500 CB 1.468 17 residues pruned to eliminate duplicates Z: 19 21.587 2.191 0.805 0.482 0.944 0.500 CB 1.387 19 residues pruned to eliminate duplicates Z: 31 22.217 2.173 0.651 0.367 0.900 0.400 CB 1.449 31 residues pruned to eliminate duplicates Z: 30 19.761 2.045 0.474 0.435 0.931 0.448 CB 1.398 30 residues pruned to eliminate duplicates Z: 20 22.826 2.193 0.737 0.567 0.947 0.579 CB 1.360 20 residues pruned to eliminate duplicates Z: 19 19.818 2.082 1.093 0.501 0.833 0.611 CB 1.286 19 residues pruned to eliminate duplicates Z: 23 13.431 1.857 0.840 0.300 0.864 0.318 CB 1.212 23 residues pruned to eliminate duplicates Z: 27 20.962 2.026 0.952 0.397 0.885 0.423 CB 1.310 27 residues pruned to eliminate duplicates Z: 12 14.817 2.265 0.652 0.256 0.909 0.455 CB 1.739 12 residues pruned to eliminate duplicates Z: 41 20.877 2.048 0.522 0.417 0.800 0.500 CB 1.444 41 residues pruned to eliminate duplicates Z: 30 20.245 2.157 0.671 0.430 0.759 0.414 CB 1.478 30 residues pruned to eliminate duplicates Z: 28 16.958 2.125 0.539 0.302 0.852 0.296 CB 1.460 28 residues pruned to eliminate duplicates Z: 30 28.979 2.240 0.755 0.512 0.931 0.517 CB 1.453 30 residues pruned to eliminate duplicates Z: 7 8.709 1.802 0.914 0.457 0.833 0.333 CA 1.292 7 residues pruned to eliminate duplicates Z: 14 21.290 2.277 0.710 0.466 1.000 0.615 CB 1.570 20 residues pruned to eliminate duplicates Z: 6 14.731 1.990 1.175 0.443 1.000 1.000 N 1.613 6 residues pruned to eliminate duplicates Z: 12 23.890 2.148 0.841 0.812 1.000 0.727 CB 1.388 12 residues pruned to eliminate duplicates Z: 13 15.752 1.969 0.546 0.778 0.833 0.667 CB 1.403 13 residues pruned to eliminate duplicates Z: 25 20.683 2.045 0.547 0.534 0.958 0.625 CB 1.347 25 residues pruned to eliminate duplicates Z: 45 22.365 1.897 0.517 0.528 0.955 0.659 CB 1.193 45 residues pruned to eliminate duplicates Z: 12 20.606 2.125 0.820 0.809 0.909 0.545 CB 1.351 12 residues pruned to eliminate duplicates Z: 19 18.269 2.082 0.600 0.533 0.889 0.500 CB 1.408 19 residues pruned to eliminate duplicates Z: 41 24.329 1.941 0.639 0.477 0.900 0.550 CB 1.374 41 residues pruned to eliminate duplicates Z: 39 25.085 2.003 0.540 0.512 0.947 0.763 CB 1.376 39 residues pruned to eliminate duplicates Z: 19 21.383 2.101 0.675 0.547 0.944 0.611 CB 1.449 19 residues pruned to eliminate duplicates Z: 13 23.211 2.025 0.852 0.742 1.000 0.833 CB 1.438 13 residues pruned to eliminate duplicates Z: 44 25.048 1.918 0.574 0.550 0.977 0.651 CB 1.234 44 residues pruned to eliminate duplicates Z: 31 25.353 1.957 0.576 0.536 1.000 0.633 CB 1.448 31 residues pruned to eliminate duplicates Z: 40 22.803 1.927 0.486 0.516 0.949 0.795 CB 1.322 40 residues pruned to eliminate duplicates Z: 35 21.751 1.970 0.547 0.485 0.941 0.588 CB 1.320 35 residues pruned to eliminate duplicates Z: 25 22.790 2.055 0.483 0.540 1.000 0.708 CB 1.467 25 residues pruned to eliminate duplicates Z: 6 2.605 1.293 0.155 0.542 0.800 0.800 CB 0.936 6 residues pruned to eliminate duplicates Z: 35 23.240 1.915 0.595 0.461 0.941 0.618 CB 1.442 31 residues pruned to eliminate duplicates Z: 6 4.212 1.610 0.256 0.368 1.000 0.800 CB 1.073 6 residues pruned to eliminate duplicates Z: 42 26.684 1.939 0.674 0.533 0.951 0.707 CB 1.307 48 residues pruned to eliminate duplicates Z: 6 3.825 1.514 0.175 0.436 1.000 0.800 CB 1.026 6 residues pruned to eliminate duplicates Z: 41 25.656 1.991 0.605 0.511 0.950 0.750 CB 1.321 42 residues pruned to eliminate duplicates Z: 10 10.923 1.808 0.287 0.886 1.000 0.889 CB 1.129 10 residues pruned to eliminate duplicates Z: 33 14.626 1.928 0.476 0.516 0.875 0.656 CB 1.023 33 residues pruned to eliminate duplicates Z: 13 6.233 1.741 0.262 0.549 0.917 0.833 CB 0.852 13 residues pruned to eliminate duplicates Z: 34 14.759 1.937 0.374 0.498 0.909 0.606 CB 1.064 34 residues pruned to eliminate duplicates Z: 34 15.329 1.932 0.593 0.491 0.879 0.545 CB 0.996 34 residues pruned to eliminate duplicates Z: 21 12.559 1.854 0.613 0.532 1.000 0.750 CB 0.910 21 residues pruned to eliminate duplicates Z: 19 11.983 1.907 0.493 0.572 1.000 0.667 CB 0.926 19 residues pruned to eliminate duplicates Z: 48 55.590 2.370 0.851 0.701 0.936 0.617 CB 1.643 48 residues pruned to eliminate duplicates Z: 11 12.914 1.929 0.257 0.823 1.000 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 11 15.249 1.939 0.632 0.821 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 47 55.906 2.391 0.862 0.712 0.935 0.717 CB 1.634 47 residues pruned to eliminate duplicates Z: 48 54.130 2.369 0.849 0.699 0.936 0.681 CB 1.606 48 residues pruned to eliminate duplicates Z: 11 17.328 1.967 0.404 0.820 1.000 0.800 CB 1.502 11 residues pruned to eliminate duplicates Z: 48 49.653 2.361 0.676 0.688 0.915 0.681 CB 1.684 48 residues pruned to eliminate duplicates Z: 48 51.052 2.350 0.765 0.681 0.936 0.638 CB 1.624 48 residues pruned to eliminate duplicates Z: 49 51.164 2.349 0.780 0.685 0.917 0.604 CB 1.626 49 residues pruned to eliminate duplicates Z: 49 52.493 2.339 0.774 0.690 0.938 0.667 CB 1.636 49 residues pruned to eliminate duplicates Z: 27 34.549 2.323 0.869 0.563 0.846 0.692 CB 1.735 27 residues pruned to eliminate duplicates Z: 48 49.027 2.346 0.733 0.689 0.936 0.766 CB 1.581 48 residues pruned to eliminate duplicates Z: 48 55.091 2.363 0.872 0.688 0.936 0.638 CB 1.634 48 residues pruned to eliminate duplicates Z: 41 56.243 2.384 0.948 0.697 0.975 0.675 CB 1.641 41 residues pruned to eliminate duplicates Z: 49 51.144 2.336 0.805 0.681 0.917 0.688 CB 1.618 49 residues pruned to eliminate duplicates Z: 49 55.517 2.345 0.857 0.687 0.958 0.667 CB 1.618 49 residues pruned to eliminate duplicates Z: 13 23.045 2.174 1.062 0.829 0.833 0.417 CB 1.340 13 residues pruned to eliminate duplicates Z: 48 53.570 2.363 0.841 0.685 0.936 0.617 CB 1.620 49 residues pruned to eliminate duplicates Z: 13 26.224 2.280 1.167 0.814 0.750 0.583 CB 1.555 13 residues pruned to eliminate duplicates Z: 49 47.844 2.310 0.750 0.696 0.917 0.625 CB 1.558 49 residues pruned to eliminate duplicates Z: 49 56.505 2.340 0.923 0.677 0.958 0.688 CB 1.607 48 residues pruned to eliminate duplicates Z: 17 19.485 2.256 0.525 0.771 0.812 0.562 CA 1.371 17 residues pruned to eliminate duplicates Z: 49 51.114 2.349 0.767 0.684 0.938 0.646 CB 1.602 49 residues pruned to eliminate duplicates Z: 47 52.099 2.379 0.732 0.698 0.935 0.717 CB 1.665 47 residues pruned to eliminate duplicates Z: 48 51.983 2.374 0.701 0.689 0.957 0.702 CB 1.649 48 residues pruned to eliminate duplicates Z: 50 51.677 2.319 0.808 0.659 0.939 0.612 CB 1.619 50 residues pruned to eliminate duplicates Z: 49 49.842 2.328 0.744 0.688 0.917 0.729 CB 1.627 48 residues pruned to eliminate duplicates Z: 18 23.076 2.373 0.367 0.892 0.941 0.706 CB 1.317 18 residues pruned to eliminate duplicates Z: 50 49.193 2.312 0.729 0.668 0.939 0.571 CB 1.603 50 residues pruned to eliminate duplicates Z: 49 50.501 2.317 0.746 0.698 0.958 0.625 CB 1.569 50 residues pruned to eliminate duplicates Z: 18 32.218 2.327 0.697 0.841 0.941 0.706 CB 1.569 18 residues pruned to eliminate duplicates Z: 48 52.438 2.378 0.776 0.685 0.936 0.638 CB 1.633 48 residues pruned to eliminate duplicates Z: 49 55.604 2.350 0.889 0.690 0.938 0.625 CB 1.622 49 residues pruned to eliminate duplicates Z: 47 55.115 2.378 0.894 0.698 0.935 0.630 CB 1.612 47 residues pruned to eliminate duplicates Z: 48 56.905 2.370 1.008 0.678 0.936 0.617 CB 1.581 48 residues pruned to eliminate duplicates Z: 49 50.707 2.342 0.859 0.669 0.896 0.667 CB 1.605 49 residues pruned to eliminate duplicates Z: 48 56.935 2.352 0.955 0.682 0.957 0.574 CB 1.596 48 residues pruned to eliminate duplicates Z: 50 50.493 2.307 1.015 0.650 0.878 0.592 CB 1.538 50 residues pruned to eliminate duplicates Z: 48 59.965 2.376 0.928 0.707 0.957 0.638 CB 1.652 48 residues pruned to eliminate duplicates Z: 24 36.503 2.313 0.790 0.796 0.957 0.739 CB 1.483 24 residues pruned to eliminate duplicates Z: 49 57.469 2.356 0.951 0.702 0.938 0.750 CB 1.601 49 residues pruned to eliminate duplicates Z: 48 58.815 2.355 1.048 0.688 0.936 0.553 CB 1.598 48 residues pruned to eliminate duplicates Z: 49 55.096 2.344 0.963 0.671 0.938 0.688 CB 1.575 49 residues pruned to eliminate duplicates Z: 49 55.909 2.319 0.919 0.688 0.958 0.521 CB 1.593 49 residues pruned to eliminate duplicates Z: 48 58.726 2.355 1.032 0.694 0.957 0.660 CB 1.565 48 residues pruned to eliminate duplicates Z: 48 55.580 2.371 0.889 0.714 0.936 0.660 CB 1.593 48 residues pruned to eliminate duplicates Z: 17 11.967 1.910 0.483 0.524 0.812 0.375 CB 1.269 17 residues pruned to eliminate duplicates Z: 17 10.839 1.861 0.707 0.488 0.688 0.500 CB 1.256 17 residues pruned to eliminate duplicates Z: 18 11.352 1.823 0.532 0.475 0.882 0.529 CB 1.146 18 residues pruned to eliminate duplicates Z: 39 28.820 2.121 0.652 0.501 0.842 0.500 CB 1.583 60 residues pruned to eliminate duplicates Z: 12 7.297 1.777 0.541 0.461 0.818 0.364 CB 1.022 Z: 9 7.323 1.827 0.431 0.533 0.750 0.375 CB 1.278 Z: 12 8.233 1.738 0.495 0.525 0.727 0.364 CA 1.282 11 residues pruned to eliminate duplicates Z: 8 5.294 1.648 0.186 0.721 0.714 0.286 CB 1.174 8 residues pruned to eliminate duplicates Z: 17 12.654 1.809 0.443 0.466 1.000 0.438 CB 1.255 10 residues pruned to eliminate duplicates Z: 6 7.560 1.600 0.427 0.718 1.000 0.000 CA 1.216 5 residues pruned to eliminate duplicates Z: 10 5.508 1.609 0.003 0.764 0.889 0.556 CA 1.013 7 residues pruned to eliminate duplicates Z: 9 12.382 1.759 0.498 0.837 0.875 0.625 CB 1.420 10 residues pruned to eliminate duplicates Z: 10 7.001 1.685 0.303 0.789 0.778 0.667 CA 1.060 9 residues pruned to eliminate duplicates Z: 6 5.989 1.654 0.509 0.310 1.000 0.800 N 1.324 6 residues pruned to eliminate duplicates Z: 9 13.393 1.963 0.565 0.629 1.000 0.750 CA 1.366 8 residues pruned to eliminate duplicates 415 residues left after pruning, divided into chains as follows: A: 8 B: 44 C: 14 D: 79 E: 40 F: 41 G: 17 H: 21 I: 48 J: 13 K: 90 CC for partial structure against native data = 40.45 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.829, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.842, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.855, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.857, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.860, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.859, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.858, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2109 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 489 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 29.606 2.268 0.815 0.735 0.917 0.750 CA 1.834 B: 15 24.195 2.127 0.479 0.803 0.929 0.643 CA 1.699 14 residues pruned to eliminate duplicates C: 15 25.583 2.135 0.686 0.657 0.929 0.429 CB 1.769 15 residues pruned to eliminate duplicates D: 13 25.230 2.250 0.966 0.834 0.750 0.333 CB 1.646 E: 14 26.892 2.263 0.908 0.656 0.923 0.769 CB 1.620 14 residues pruned to eliminate duplicates F: 14 31.437 2.293 0.757 0.734 0.923 0.769 CB 1.901 14 residues pruned to eliminate duplicates G: 20 32.662 2.284 0.633 0.828 1.000 0.579 CB 1.513 H: 9 17.218 2.356 0.584 0.818 0.750 0.625 CB 1.650 I: 13 23.694 2.292 0.943 0.816 0.833 0.417 CA 1.401 13 residues pruned to eliminate duplicates J: 12 38.271 2.358 1.202 0.884 1.000 0.636 CA 1.605 13 residues pruned to eliminate duplicates K: 9 28.528 2.296 0.942 0.838 1.000 0.500 CA 1.691 L: 15 24.463 2.176 0.748 0.656 0.857 0.643 CB 1.734 15 residues pruned to eliminate duplicates M: 8 33.449 2.500 1.038 0.871 1.000 0.714 CA 1.810 8 residues pruned to eliminate duplicates N: 8 14.347 2.498 -0.069 0.898 1.000 0.857 CA 1.668 8 residues pruned to eliminate duplicates O: 11 14.289 2.018 0.451 0.821 0.800 0.500 CB 1.460 9 residues pruned to eliminate duplicates P: 42 34.098 2.286 0.529 0.517 0.951 0.683 CB 1.575 Q: 18 31.433 2.368 0.681 0.849 1.000 0.647 CB 1.420 18 residues pruned to eliminate duplicates R: 12 18.580 2.256 0.788 0.736 0.818 0.455 CB 1.373 12 residues pruned to eliminate duplicates S: 13 20.445 2.109 0.773 0.832 0.917 0.833 CB 1.293 13 residues pruned to eliminate duplicates T: 20 27.579 2.139 0.575 0.871 1.000 0.842 CB 1.370 20 residues pruned to eliminate duplicates U: 10 16.574 2.033 0.588 0.770 0.889 0.667 CB 1.516 10 residues pruned to eliminate duplicates V: 13 32.274 2.248 1.036 0.852 0.917 0.750 CA 1.643 14 residues pruned to eliminate duplicates W: 12 29.147 2.454 0.743 0.773 0.909 0.727 CB 1.776 12 residues pruned to eliminate duplicates X: 16 21.704 2.099 0.449 0.670 0.933 0.600 CB 1.687 16 residues pruned to eliminate duplicates Y: 10 22.364 2.523 0.325 0.906 1.000 0.889 CB 1.586 10 residues pruned to eliminate duplicates Z: 20 29.886 2.144 0.508 0.894 0.947 0.737 CB 1.606 Z: 13 22.978 2.130 0.850 0.801 1.000 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 6 6.594 1.807 0.427 0.670 0.800 0.400 CB 1.223 Z: 41 40.194 2.322 0.690 0.547 0.950 0.775 CB 1.627 43 residues pruned to eliminate duplicates Z: 8 21.628 2.380 1.053 0.796 0.857 0.571 CB 1.506 Z: 15 30.521 2.362 0.550 0.906 1.000 0.857 CB 1.585 15 residues pruned to eliminate duplicates Z: 18 28.458 2.271 0.333 0.910 1.000 0.941 CA 1.618 19 residues pruned to eliminate duplicates Z: 10 14.677 2.177 0.867 0.577 0.667 0.556 CA 1.677 Z: 16 32.714 2.310 0.905 0.900 0.933 0.400 CB 1.469 19 residues pruned to eliminate duplicates Z: 19 30.791 2.319 0.643 0.905 0.944 0.667 CB 1.435 19 residues pruned to eliminate duplicates Z: 9 23.966 2.362 0.798 0.858 1.000 0.625 CA 1.468 8 residues pruned to eliminate duplicates Z: 10 15.961 1.875 0.422 0.759 1.000 0.333 CB 1.585 Z: 19 29.123 2.251 0.435 0.863 0.944 0.833 CB 1.651 19 residues pruned to eliminate duplicates Z: 8 11.214 1.635 0.523 0.847 1.000 0.857 CA 1.264 Z: 23 17.889 2.119 0.694 0.381 0.818 0.591 CB 1.475 10 residues pruned to eliminate duplicates Z: 13 27.148 2.246 0.696 0.843 1.000 0.750 CB 1.532 13 residues pruned to eliminate duplicates Z: 16 27.232 2.270 0.411 0.929 0.933 0.933 CA 1.646 16 residues pruned to eliminate duplicates Z: 29 38.228 2.321 0.920 0.590 0.821 0.500 CA 1.811 30 residues pruned to eliminate duplicates Z: 20 16.284 1.949 0.419 0.552 0.895 0.526 CB 1.434 Z: 41 37.883 2.315 0.555 0.518 0.900 0.550 CB 1.815 34 residues pruned to eliminate duplicates Z: 10 20.279 2.214 0.771 0.469 1.000 0.556 CB 1.779 10 residues pruned to eliminate duplicates Z: 19 24.052 2.295 0.650 0.854 0.833 0.389 CB 1.327 19 residues pruned to eliminate duplicates Z: 37 35.697 2.252 0.717 0.526 0.889 0.583 CB 1.687 37 residues pruned to eliminate duplicates Z: 39 42.724 2.357 0.752 0.621 0.816 0.526 CB 1.835 37 residues pruned to eliminate duplicates Z: 15 25.429 2.064 0.792 0.765 1.000 0.571 CB 1.451 Z: 13 14.752 1.989 0.574 0.734 0.917 0.333 CB 1.203 13 residues pruned to eliminate duplicates Z: 6 5.713 1.887 0.100 0.638 0.800 0.800 O 1.352 Z: 46 43.980 2.346 0.712 0.602 0.822 0.556 CA 1.801 46 residues pruned to eliminate duplicates Z: 19 27.741 2.130 0.901 0.732 0.889 0.667 CA 1.475 28 residues pruned to eliminate duplicates Z: 43 38.146 2.300 0.685 0.557 0.929 0.762 CB 1.547 43 residues pruned to eliminate duplicates Z: 15 26.049 2.174 0.642 0.781 0.929 0.643 CB 1.639 15 residues pruned to eliminate duplicates Z: 14 23.730 2.236 0.585 0.769 0.846 0.692 CA 1.730 14 residues pruned to eliminate duplicates Z: 18 33.254 2.412 0.756 0.898 1.000 0.471 CB 1.361 16 residues pruned to eliminate duplicates Z: 10 17.000 2.083 0.745 0.727 0.778 0.333 CA 1.634 10 residues pruned to eliminate duplicates Z: 11 19.386 1.883 0.797 0.872 0.900 0.800 CA 1.467 Z: 20 26.679 2.115 0.869 0.847 0.895 0.684 CB 1.285 20 residues pruned to eliminate duplicates Z: 15 20.849 1.997 0.848 0.751 0.857 0.429 CB 1.409 15 residues pruned to eliminate duplicates Z: 6 6.632 2.110 0.253 0.643 0.800 0.400 CB 1.227 5 residues pruned to eliminate duplicates Z: 10 23.736 2.242 0.606 0.826 1.000 0.444 CA 1.657 11 residues pruned to eliminate duplicates Z: 25 22.721 2.130 0.567 0.551 0.875 0.458 CB 1.510 49 residues pruned to eliminate duplicates Z: 20 30.419 2.085 0.756 0.762 0.947 0.579 CA 1.594 20 residues pruned to eliminate duplicates Z: 19 37.593 2.308 0.765 0.910 0.944 0.722 CB 1.634 19 residues pruned to eliminate duplicates Z: 8 9.857 1.855 0.092 0.830 1.000 0.571 CB 1.382 Z: 9 22.873 2.231 0.964 0.782 0.875 0.500 CA 1.645 9 residues pruned to eliminate duplicates Z: 12 12.846 1.957 0.475 0.795 0.727 0.545 CA 1.424 12 residues pruned to eliminate duplicates Z: 16 22.899 2.090 0.561 0.734 0.933 0.533 CB 1.573 16 residues pruned to eliminate duplicates Z: 11 21.671 2.156 0.795 0.884 1.000 0.700 CB 1.279 Z: 10 16.163 2.018 0.629 0.826 1.000 0.444 CA 1.236 10 residues pruned to eliminate duplicates Z: 11 14.134 1.969 0.522 0.748 0.900 0.600 CB 1.328 Z: 17 30.623 2.360 0.799 0.832 0.938 0.438 CB 1.444 17 residues pruned to eliminate duplicates Z: 8 20.812 2.319 1.023 0.858 0.857 0.857 CA 1.441 8 residues pruned to eliminate duplicates Z: 12 15.091 2.130 0.259 0.813 0.818 0.455 CB 1.579 12 residues pruned to eliminate duplicates Z: 12 31.171 2.291 1.017 0.724 1.000 0.727 CB 1.661 12 residues pruned to eliminate duplicates Z: 18 28.418 2.115 1.029 0.730 0.882 0.706 CA 1.480 18 residues pruned to eliminate duplicates Z: 18 33.106 2.312 0.601 0.862 1.000 0.941 CB 1.592 18 residues pruned to eliminate duplicates Z: 18 20.333 2.124 0.631 0.588 0.941 0.765 CB 1.390 11 residues pruned to eliminate duplicates Z: 9 26.324 2.295 1.198 0.899 0.875 0.625 CA 1.507 9 residues pruned to eliminate duplicates Z: 40 35.015 2.300 0.634 0.543 0.923 0.692 CB 1.550 40 residues pruned to eliminate duplicates Z: 47 41.282 2.268 0.732 0.565 0.848 0.652 CB 1.716 47 residues pruned to eliminate duplicates Z: 12 18.029 1.981 0.357 0.862 1.000 0.727 CB 1.485 11 residues pruned to eliminate duplicates Z: 24 37.097 2.353 0.899 0.654 0.913 0.652 CB 1.643 26 residues pruned to eliminate duplicates Z: 43 25.024 1.949 0.624 0.513 0.929 0.762 CB 1.298 19 residues pruned to eliminate duplicates Z: 11 9.579 1.719 0.405 0.764 0.700 0.500 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 19.596 2.058 0.772 0.816 1.000 0.545 CA 1.231 Z: 14 21.186 2.085 0.707 0.803 1.000 0.846 CB 1.267 14 residues pruned to eliminate duplicates Z: 16 29.484 2.179 0.576 0.900 0.933 0.667 CA 1.697 16 residues pruned to eliminate duplicates Z: 12 21.298 2.063 0.820 0.886 1.000 0.818 CB 1.234 12 residues pruned to eliminate duplicates Z: 27 32.626 2.413 0.716 0.557 0.885 0.538 CB 1.652 27 residues pruned to eliminate duplicates Z: 12 24.683 2.125 0.841 0.842 1.000 0.727 CB 1.418 12 residues pruned to eliminate duplicates Z: 12 30.749 2.277 1.154 0.855 0.909 0.818 CB 1.535 12 residues pruned to eliminate duplicates Z: 8 33.153 2.446 1.260 0.880 1.000 0.714 CA 1.643 8 residues pruned to eliminate duplicates Z: 11 13.572 1.771 0.554 0.814 0.800 0.600 CA 1.484 8 residues pruned to eliminate duplicates Z: 29 27.811 2.216 0.639 0.513 0.821 0.464 CA 1.738 21 residues pruned to eliminate duplicates Z: 10 10.226 1.895 0.376 0.780 0.778 0.778 CB 1.313 10 residues pruned to eliminate duplicates Z: 38 22.304 2.008 0.726 0.509 0.865 0.351 CB 1.213 11 residues pruned to eliminate duplicates Z: 10 14.801 1.970 0.498 0.831 0.889 0.778 CB 1.414 10 residues pruned to eliminate duplicates Z: 12 15.619 1.953 0.896 0.812 0.909 0.455 CA 1.067 12 residues pruned to eliminate duplicates Z: 37 36.763 2.297 0.717 0.534 0.972 0.611 CB 1.545 36 residues pruned to eliminate duplicates Z: 18 30.920 2.245 0.874 0.888 0.882 0.412 CB 1.456 18 residues pruned to eliminate duplicates Z: 9 26.832 2.302 1.051 0.855 0.875 0.500 CA 1.695 9 residues pruned to eliminate duplicates Z: 15 9.832 1.913 0.226 0.501 0.857 0.571 CB 1.307 Z: 45 43.884 2.295 0.769 0.571 0.886 0.545 CB 1.717 39 residues pruned to eliminate duplicates Z: 8 6.979 1.915 0.343 0.749 0.714 0.429 CB 1.150 8 residues pruned to eliminate duplicates Z: 12 8.496 1.786 0.573 0.423 0.909 0.727 CB 1.087 Z: 10 9.091 1.953 0.172 0.761 0.778 0.667 CB 1.350 10 residues pruned to eliminate duplicates Z: 7 11.544 1.978 0.761 0.847 0.833 0.500 CB 1.206 Z: 20 16.452 2.130 0.394 0.459 0.842 0.421 CB 1.574 11 residues pruned to eliminate duplicates Z: 41 15.840 1.939 0.427 0.471 0.850 0.475 CB 1.096 16 residues pruned to eliminate duplicates Z: 11 14.798 1.869 0.404 0.831 1.000 0.800 CA 1.340 11 residues pruned to eliminate duplicates Z: 12 17.412 1.990 0.762 0.850 1.000 0.636 CA 1.109 12 residues pruned to eliminate duplicates Z: 9 16.290 2.055 0.519 0.810 1.000 0.375 CB 1.408 9 residues pruned to eliminate duplicates Z: 41 23.264 2.094 0.509 0.413 0.850 0.550 CB 1.499 40 residues pruned to eliminate duplicates Z: 11 16.844 1.791 0.508 0.867 1.000 0.800 CA 1.442 11 residues pruned to eliminate duplicates Z: 28 21.344 2.055 0.572 0.516 0.889 0.593 CB 1.408 28 residues pruned to eliminate duplicates Z: 16 9.220 1.763 0.465 0.532 0.800 0.400 CB 1.116 Z: 9 8.331 1.714 0.405 0.612 0.875 0.625 CB 1.257 Z: 8 12.992 2.094 0.529 0.753 0.714 0.429 N 1.714 8 residues pruned to eliminate duplicates Z: 36 23.531 2.137 0.642 0.455 0.800 0.514 CB 1.484 36 residues pruned to eliminate duplicates Z: 6 8.066 2.145 -0.012 0.619 1.000 0.600 CA 1.520 6 residues pruned to eliminate duplicates Z: 17 20.921 2.067 0.598 0.591 0.938 0.438 CB 1.548 12 residues pruned to eliminate duplicates Z: 20 36.637 2.179 0.832 0.838 0.947 0.316 CB 1.661 19 residues pruned to eliminate duplicates Z: 14 27.039 2.077 1.091 0.845 0.923 0.846 CB 1.392 13 residues pruned to eliminate duplicates Z: 15 23.922 1.996 0.591 0.847 1.000 0.857 CB 1.495 15 residues pruned to eliminate duplicates Z: 13 18.604 2.180 0.655 0.636 0.750 0.417 CB 1.747 13 residues pruned to eliminate duplicates Z: 8 5.188 1.662 -0.100 0.631 0.857 0.714 C 1.352 Z: 7 5.065 1.599 0.564 0.400 0.833 0.333 N 1.103 7 residues pruned to eliminate duplicates Z: 14 17.141 2.031 0.866 0.791 0.769 0.308 CB 1.264 14 residues pruned to eliminate duplicates Z: 82 43.447 2.122 0.726 0.556 0.889 0.531 CB 1.405 80 residues pruned to eliminate duplicates Z: 9 2.236 1.808 -0.036 0.370 0.625 0.500 CB 0.834 9 residues pruned to eliminate duplicates Z: 41 23.122 1.983 0.615 0.499 0.950 0.725 CB 1.203 41 residues pruned to eliminate duplicates Z: 29 18.235 1.982 0.420 0.461 0.821 0.536 CA 1.550 29 residues pruned to eliminate duplicates Z: 8 4.013 1.787 0.009 0.484 0.857 0.714 N 0.997 Z: 7 5.175 1.903 -0.229 0.697 0.833 0.833 CB 1.443 Z: 36 38.006 2.212 0.668 0.556 0.971 0.514 CB 1.698 36 residues pruned to eliminate duplicates Z: 42 31.767 2.166 0.685 0.509 0.927 0.512 CB 1.453 42 residues pruned to eliminate duplicates Z: 19 29.608 2.254 0.522 0.913 0.944 0.722 CB 1.524 19 residues pruned to eliminate duplicates Z: 19 37.335 2.297 0.845 0.883 0.944 0.722 CB 1.590 20 residues pruned to eliminate duplicates Z: 27 33.095 2.274 0.756 0.567 0.885 0.577 CA 1.722 27 residues pruned to eliminate duplicates Z: 10 25.813 2.052 0.926 0.900 1.000 0.667 CB 1.555 10 residues pruned to eliminate duplicates Z: 24 22.776 2.170 0.508 0.615 0.957 0.696 CB 1.361 22 residues pruned to eliminate duplicates Z: 8 11.994 2.043 1.428 0.482 0.857 0.571 CB 1.085 10 residues pruned to eliminate duplicates Z: 11 5.537 1.829 0.472 0.350 0.600 0.500 CB 1.274 Z: 46 45.367 2.284 0.780 0.589 0.911 0.467 CB 1.676 46 residues pruned to eliminate duplicates Z: 54 32.279 2.083 0.744 0.508 0.887 0.377 CB 1.365 54 residues pruned to eliminate duplicates Z: 20 28.420 2.198 0.676 0.808 0.842 0.526 CB 1.607 20 residues pruned to eliminate duplicates Z: 9 25.578 2.317 0.911 0.885 1.000 0.750 CA 1.475 9 residues pruned to eliminate duplicates Z: 9 18.339 2.135 0.662 0.765 0.875 0.625 CA 1.651 9 residues pruned to eliminate duplicates Z: 13 17.288 1.938 0.723 0.765 1.000 0.750 CB 1.181 13 residues pruned to eliminate duplicates Z: 17 27.849 2.036 0.880 0.723 0.938 0.500 CB 1.586 17 residues pruned to eliminate duplicates Z: 8 8.638 2.011 0.254 0.622 0.857 0.429 CA 1.346 8 residues pruned to eliminate duplicates Z: 12 9.588 1.843 0.242 0.733 0.818 0.636 CB 1.251 12 residues pruned to eliminate duplicates Z: 11 20.273 1.881 0.801 0.840 1.000 0.800 CB 1.412 11 residues pruned to eliminate duplicates Z: 13 21.064 2.312 0.218 0.897 1.000 0.833 CB 1.546 13 residues pruned to eliminate duplicates Z: 11 19.783 1.997 0.650 0.849 1.000 0.500 CA 1.408 11 residues pruned to eliminate duplicates Z: 17 9.395 1.821 0.221 0.372 0.938 0.375 CB 1.293 15 residues pruned to eliminate duplicates Z: 12 30.904 2.264 0.955 0.873 1.000 0.818 CB 1.533 12 residues pruned to eliminate duplicates Z: 49 42.595 2.209 0.746 0.536 0.917 0.562 CB 1.679 49 residues pruned to eliminate duplicates Z: 11 20.286 1.909 0.860 0.870 0.900 0.700 CA 1.465 11 residues pruned to eliminate duplicates Z: 15 9.081 1.806 0.120 0.470 1.000 0.500 CB 1.238 15 residues pruned to eliminate duplicates Z: 9 12.234 2.289 0.394 0.372 0.875 0.750 CB 1.778 9 residues pruned to eliminate duplicates Z: 8 10.982 1.679 0.645 0.821 0.857 0.571 O 1.327 8 residues pruned to eliminate duplicates Z: 14 9.558 1.942 0.420 0.392 0.846 0.615 CB 1.274 14 residues pruned to eliminate duplicates Z: 16 21.505 2.155 0.933 0.552 0.800 0.333 CB 1.583 16 residues pruned to eliminate duplicates Z: 12 21.691 2.122 1.068 0.786 0.909 0.818 CB 1.275 12 residues pruned to eliminate duplicates Z: 18 36.027 2.332 0.817 0.842 0.941 0.824 CB 1.632 18 residues pruned to eliminate duplicates Z: 28 12.299 1.924 0.552 0.380 0.852 0.556 CB 1.057 28 residues pruned to eliminate duplicates Z: 9 6.002 1.643 0.132 0.593 0.875 0.500 CB 1.193 9 residues pruned to eliminate duplicates Z: 12 8.837 1.860 0.520 0.470 0.727 0.455 CB 1.336 12 residues pruned to eliminate duplicates Z: 10 17.828 2.042 0.403 0.812 1.000 0.556 CA 1.581 10 residues pruned to eliminate duplicates Z: 9 18.393 2.271 0.620 0.735 0.875 0.500 CA 1.636 9 residues pruned to eliminate duplicates Z: 41 35.873 2.184 0.673 0.700 0.875 0.575 CB 1.479 35 residues pruned to eliminate duplicates Z: 15 25.192 2.202 0.638 0.669 0.929 0.643 CB 1.720 15 residues pruned to eliminate duplicates Z: 18 11.207 2.036 0.566 0.423 0.824 0.588 CB 1.122 18 residues pruned to eliminate duplicates Z: 12 19.027 2.230 0.433 0.880 0.909 0.909 CB 1.430 12 residues pruned to eliminate duplicates Z: 43 32.412 2.272 0.556 0.544 0.929 0.690 CB 1.459 43 residues pruned to eliminate duplicates Z: 13 11.774 1.792 0.323 0.653 1.000 0.583 CB 1.243 13 residues pruned to eliminate duplicates Z: 14 21.276 2.107 0.790 0.801 1.000 0.769 CB 1.202 14 residues pruned to eliminate duplicates Z: 16 24.369 2.134 0.699 0.774 0.867 0.733 CB 1.571 16 residues pruned to eliminate duplicates Z: 42 54.108 2.411 0.869 0.694 0.951 0.780 CB 1.651 41 residues pruned to eliminate duplicates Z: 7 12.842 1.946 0.631 0.809 0.833 0.833 CB 1.515 7 residues pruned to eliminate duplicates Z: 45 43.830 2.275 0.757 0.605 0.886 0.614 CB 1.688 45 residues pruned to eliminate duplicates Z: 26 29.224 2.296 0.733 0.588 0.840 0.600 CB 1.607 26 residues pruned to eliminate duplicates Z: 7 7.988 1.877 0.195 0.792 0.833 0.833 N 1.350 7 residues pruned to eliminate duplicates Z: 11 16.399 1.881 0.387 0.832 1.000 0.600 CA 1.492 11 residues pruned to eliminate duplicates Z: 35 26.467 2.013 0.645 0.519 0.971 0.706 CB 1.386 35 residues pruned to eliminate duplicates Z: 10 19.513 1.963 0.796 0.839 1.000 0.889 CA 1.377 10 residues pruned to eliminate duplicates Z: 35 20.882 1.957 0.585 0.431 0.824 0.500 CB 1.506 35 residues pruned to eliminate duplicates Z: 10 9.135 1.907 -0.071 0.765 0.889 0.889 O 1.529 10 residues pruned to eliminate duplicates Z: 16 35.297 2.326 0.749 0.916 1.000 0.600 CB 1.582 16 residues pruned to eliminate duplicates Z: 13 14.146 1.863 0.537 0.815 0.750 0.500 CA 1.446 13 residues pruned to eliminate duplicates Z: 12 17.161 2.058 0.635 0.797 0.909 0.727 CB 1.304 12 residues pruned to eliminate duplicates Z: 14 11.402 1.745 0.214 0.666 0.923 0.615 CB 1.387 14 residues pruned to eliminate duplicates Z: 19 30.575 2.153 0.680 0.903 1.000 0.500 CB 1.420 19 residues pruned to eliminate duplicates Z: 10 11.703 1.922 0.444 0.791 0.889 0.444 CB 1.225 10 residues pruned to eliminate duplicates Z: 6 9.527 1.779 0.187 0.798 1.000 0.400 N 1.554 6 residues pruned to eliminate duplicates Z: 10 14.724 1.961 0.838 0.452 0.889 0.778 N 1.610 10 residues pruned to eliminate duplicates Z: 8 5.357 1.725 0.384 0.694 0.571 0.286 CB 1.243 8 residues pruned to eliminate duplicates Z: 17 41.042 2.368 0.764 0.896 1.000 0.688 CB 1.759 17 residues pruned to eliminate duplicates Z: 18 6.573 1.952 0.238 0.254 0.765 0.706 CB 1.144 18 residues pruned to eliminate duplicates Z: 7 12.688 1.918 0.715 0.882 1.000 0.667 CB 1.140 8 residues pruned to eliminate duplicates Z: 10 11.268 1.927 0.368 0.485 1.000 0.556 CB 1.448 11 residues pruned to eliminate duplicates Z: 37 22.744 2.024 0.697 0.507 0.861 0.528 CB 1.273 41 residues pruned to eliminate duplicates Z: 10 10.467 1.831 0.252 0.902 1.000 0.778 CB 1.086 10 residues pruned to eliminate duplicates Z: 9 8.522 1.682 0.588 0.721 0.875 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 11 18.736 2.061 0.670 0.841 1.000 0.600 CB 1.284 11 residues pruned to eliminate duplicates Z: 20 20.801 2.054 0.663 0.527 0.895 0.421 CB 1.521 19 residues pruned to eliminate duplicates Z: 22 18.050 2.139 0.549 0.495 0.857 0.429 CB 1.394 22 residues pruned to eliminate duplicates Z: 10 20.667 2.151 1.013 0.829 0.778 0.556 CB 1.539 10 residues pruned to eliminate duplicates Z: 12 12.614 1.922 0.143 0.761 0.909 0.636 CB 1.511 12 residues pruned to eliminate duplicates Z: 44 17.955 1.938 0.262 0.391 0.930 0.349 CB 1.351 44 residues pruned to eliminate duplicates Z: 10 15.641 2.106 0.443 0.845 0.889 0.667 CB 1.435 10 residues pruned to eliminate duplicates Z: 12 11.785 1.938 0.130 0.830 0.727 0.364 CA 1.677 12 residues pruned to eliminate duplicates Z: 11 15.981 2.134 0.816 0.799 0.900 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 20 21.536 2.020 0.657 0.510 1.000 0.474 CB 1.461 20 residues pruned to eliminate duplicates Z: 33 21.585 2.031 0.440 0.521 0.875 0.531 CB 1.460 33 residues pruned to eliminate duplicates Z: 8 13.077 1.981 0.561 0.742 0.857 0.571 CA 1.501 8 residues pruned to eliminate duplicates Z: 10 21.934 2.096 0.581 0.878 1.000 0.667 CA 1.600 10 residues pruned to eliminate duplicates Z: 11 12.480 1.925 0.335 0.752 0.800 0.500 CB 1.534 11 residues pruned to eliminate duplicates Z: 33 19.457 2.013 0.536 0.507 0.875 0.438 CB 1.262 33 residues pruned to eliminate duplicates Z: 15 21.320 2.006 0.821 0.626 0.929 0.714 CB 1.492 15 residues pruned to eliminate duplicates Z: 41 34.149 2.229 0.682 0.490 0.900 0.650 CB 1.617 41 residues pruned to eliminate duplicates Z: 19 14.977 1.997 0.747 0.523 0.778 0.444 CB 1.271 19 residues pruned to eliminate duplicates Z: 30 35.737 2.136 0.754 0.722 0.931 0.621 CB 1.556 30 residues pruned to eliminate duplicates Z: 6 16.765 1.936 1.050 0.871 1.000 0.400 CB 1.378 6 residues pruned to eliminate duplicates Z: 10 19.039 2.168 0.434 0.818 1.000 0.444 CA 1.549 10 residues pruned to eliminate duplicates Z: 26 45.995 2.384 1.056 0.671 0.880 0.680 CB 1.822 26 residues pruned to eliminate duplicates Z: 20 17.260 1.912 0.267 0.612 1.000 0.684 CB 1.470 20 residues pruned to eliminate duplicates Z: 25 26.492 2.356 0.552 0.442 0.958 0.625 CB 1.638 25 residues pruned to eliminate duplicates Z: 6 6.624 1.682 0.438 0.565 1.000 0.800 CB 1.150 6 residues pruned to eliminate duplicates Z: 41 30.172 2.121 0.530 0.521 0.950 0.550 CB 1.516 41 residues pruned to eliminate duplicates Z: 17 11.335 1.827 0.690 0.487 0.812 0.375 CB 1.145 16 residues pruned to eliminate duplicates Z: 14 12.027 1.949 0.358 0.521 1.000 0.692 CB 1.234 17 residues pruned to eliminate duplicates Z: 22 22.732 2.034 0.817 0.546 0.857 0.381 CB 1.498 22 residues pruned to eliminate duplicates Z: 8 4.862 1.691 0.267 0.359 0.714 0.571 CA 1.398 8 residues pruned to eliminate duplicates Z: 8 6.525 1.734 -0.010 0.628 1.000 0.571 CB 1.273 Z: 45 49.157 2.312 0.823 0.590 0.886 0.455 CB 1.820 45 residues pruned to eliminate duplicates Z: 11 14.434 2.083 0.410 0.764 0.800 0.400 CB 1.536 11 residues pruned to eliminate duplicates Z: 9 9.972 1.718 0.508 0.790 0.875 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 26 21.913 1.996 0.533 0.547 1.000 0.720 CB 1.368 26 residues pruned to eliminate duplicates Z: 7 4.642 1.590 0.167 0.710 0.833 0.500 CA 1.013 6 residues pruned to eliminate duplicates Z: 7 2.594 1.293 0.636 0.410 0.667 0.667 CB 0.825 Z: 6 11.101 1.831 0.390 0.815 1.000 0.800 N 1.483 6 residues pruned to eliminate duplicates Z: 16 9.937 1.759 0.109 0.543 0.933 0.333 CB 1.352 16 residues pruned to eliminate duplicates Z: 41 38.888 2.288 0.724 0.549 0.950 0.775 CB 1.563 41 residues pruned to eliminate duplicates Z: 7 5.399 1.615 0.301 0.525 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 11 6.875 1.916 0.275 0.387 0.900 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 13.768 1.900 0.885 0.649 0.750 0.500 CB 1.577 9 residues pruned to eliminate duplicates Z: 12 12.200 1.967 0.565 0.509 0.818 0.545 CB 1.447 12 residues pruned to eliminate duplicates Z: 9 15.195 1.930 0.392 0.913 0.875 0.250 CB 1.618 10 residues pruned to eliminate duplicates Z: 19 29.283 2.366 0.649 0.848 0.889 0.667 CB 1.476 19 residues pruned to eliminate duplicates Z: 6 3.414 1.818 0.492 0.548 0.800 0.600 CB 0.671 Z: 11 13.811 1.767 0.985 0.870 1.000 0.800 CB 0.909 11 residues pruned to eliminate duplicates Z: 12 18.098 2.074 0.787 0.793 0.909 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 52 25.940 1.994 0.614 0.487 0.863 0.608 CB 1.326 94 residues pruned to eliminate duplicates Z: 13 13.715 1.853 0.508 0.750 1.000 0.750 CB 1.133 13 residues pruned to eliminate duplicates Z: 17 24.950 2.195 0.856 0.608 0.938 0.688 CA 1.475 17 residues pruned to eliminate duplicates Z: 10 16.367 1.836 0.907 0.699 0.889 0.556 CA 1.462 10 residues pruned to eliminate duplicates Z: 15 9.212 1.821 0.012 0.463 1.000 0.357 CB 1.387 15 residues pruned to eliminate duplicates Z: 39 49.021 2.396 0.855 0.635 0.868 0.658 CA 1.815 39 residues pruned to eliminate duplicates Z: 41 26.768 2.004 0.585 0.531 0.975 0.800 CB 1.326 Z: 11 20.247 2.042 1.162 0.427 0.900 0.700 N 1.738 11 residues pruned to eliminate duplicates Z: 15 9.998 1.893 0.438 0.481 0.929 0.714 CB 1.078 15 residues pruned to eliminate duplicates Z: 23 13.190 1.809 0.665 0.543 0.864 0.636 CB 1.037 23 residues pruned to eliminate duplicates Z: 9 6.609 2.006 0.563 0.210 0.875 0.250 CB 1.201 9 residues pruned to eliminate duplicates Z: 11 15.240 2.160 0.630 0.809 0.800 0.600 CB 1.308 11 residues pruned to eliminate duplicates Z: 6 5.084 1.649 0.534 0.622 0.800 0.800 CB 1.001 Z: 43 34.623 2.272 0.613 0.550 0.929 0.786 CB 1.495 43 residues pruned to eliminate duplicates Z: 10 9.070 1.858 0.267 0.548 0.889 0.667 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 14.665 1.913 0.357 0.836 1.000 0.778 CB 1.409 10 residues pruned to eliminate duplicates Z: 11 33.993 2.094 1.331 0.911 1.000 0.700 CB 1.560 11 residues pruned to eliminate duplicates Z: 20 15.711 1.936 0.424 0.547 0.895 0.632 CB 1.395 20 residues pruned to eliminate duplicates Z: 6 6.332 1.214 0.723 0.829 1.000 1.000 N 1.018 Z: 11 11.536 1.797 0.628 0.776 0.900 0.300 CB 1.086 11 residues pruned to eliminate duplicates Z: 31 16.208 1.931 0.366 0.463 0.967 0.700 CB 1.205 31 residues pruned to eliminate duplicates Z: 12 12.394 1.767 0.850 0.505 1.000 0.818 CB 1.138 12 residues pruned to eliminate duplicates Z: 10 20.588 2.033 1.037 0.890 1.000 0.556 CA 1.192 10 residues pruned to eliminate duplicates Z: 25 22.627 2.046 0.582 0.555 0.958 0.833 CB 1.412 25 residues pruned to eliminate duplicates Z: 11 13.186 1.801 0.736 0.885 1.000 0.700 CB 0.963 11 residues pruned to eliminate duplicates Z: 7 7.268 1.819 0.372 0.820 1.000 0.833 CB 0.901 7 residues pruned to eliminate duplicates Z: 27 28.197 2.159 0.650 0.535 0.923 0.538 CA 1.625 27 residues pruned to eliminate duplicates Z: 14 5.880 1.886 0.197 0.435 0.769 0.308 CB 1.004 14 residues pruned to eliminate duplicates Z: 15 24.621 2.138 0.897 0.749 0.857 0.786 CB 1.515 15 residues pruned to eliminate duplicates Z: 13 15.231 1.740 0.714 0.668 1.000 0.583 CA 1.262 13 residues pruned to eliminate duplicates Z: 29 16.749 1.869 0.684 0.561 0.821 0.429 CB 1.155 29 residues pruned to eliminate duplicates Z: 10 17.137 1.988 0.679 0.888 0.889 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 9 3.055 1.769 0.099 0.223 0.625 0.500 CB 1.230 Z: 6 5.930 1.733 0.456 0.391 1.000 0.600 O 1.180 Z: 38 42.832 2.183 0.899 0.569 0.919 0.486 CB 1.729 38 residues pruned to eliminate duplicates Z: 6 10.785 1.887 0.629 0.808 0.800 0.200 CB 1.499 6 residues pruned to eliminate duplicates Z: 11 23.270 2.062 0.988 0.890 1.000 0.800 CB 1.291 11 residues pruned to eliminate duplicates Z: 6 5.489 1.686 0.202 0.810 1.000 0.600 N 0.925 6 residues pruned to eliminate duplicates Z: 7 12.573 1.822 0.625 0.843 1.000 0.500 CB 1.291 7 residues pruned to eliminate duplicates Z: 8 10.279 1.846 0.345 0.868 1.000 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 42 45.608 2.291 0.774 0.615 0.951 0.610 CA 1.651 42 residues pruned to eliminate duplicates Z: 7 14.957 1.946 0.420 0.829 1.000 1.000 CA 1.664 7 residues pruned to eliminate duplicates Z: 9 6.920 1.854 0.307 0.801 0.750 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 6 11.539 2.013 0.496 0.619 1.000 0.800 CA 1.532 6 residues pruned to eliminate duplicates Z: 10 6.200 1.819 0.375 0.468 0.778 0.667 CB 1.097 Z: 7 3.622 1.623 0.648 0.190 0.833 0.333 CB 0.962 Z: 27 42.082 2.313 0.846 0.637 0.923 0.654 CB 1.841 27 residues pruned to eliminate duplicates Z: 6 8.479 1.774 0.183 0.772 1.000 1.000 CB 1.419 Z: 15 6.050 1.529 0.444 0.306 0.786 0.500 CB 1.156 15 residues pruned to eliminate duplicates Z: 9 11.828 1.712 0.498 0.840 1.000 0.750 CB 1.216 9 residues pruned to eliminate duplicates Z: 19 7.674 1.772 0.426 0.448 0.667 0.333 CB 1.132 19 residues pruned to eliminate duplicates Z: 41 50.936 2.390 0.906 0.680 0.900 0.550 CB 1.665 41 residues pruned to eliminate duplicates Z: 17 11.511 1.825 0.484 0.595 0.812 0.500 CB 1.194 19 residues pruned to eliminate duplicates Z: 9 11.937 2.245 0.310 0.738 0.750 0.500 CB 1.546 9 residues pruned to eliminate duplicates Z: 7 2.016 1.369 -0.179 0.589 0.833 0.667 O 0.807 Z: 8 12.800 2.274 0.425 0.855 0.714 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 12 13.124 1.690 0.815 0.874 1.000 0.636 CB 0.938 12 residues pruned to eliminate duplicates Z: 12 25.047 2.188 0.771 0.869 1.000 0.909 CB 1.424 12 residues pruned to eliminate duplicates Z: 8 9.271 1.976 0.065 0.790 0.857 0.714 CB 1.505 8 residues pruned to eliminate duplicates Z: 27 47.992 2.430 0.881 0.660 0.923 0.538 CA 1.923 27 residues pruned to eliminate duplicates Z: 9 22.807 2.221 0.788 0.851 1.000 0.625 CA 1.503 9 residues pruned to eliminate duplicates Z: 11 17.397 1.924 0.477 0.799 0.900 0.600 CA 1.656 9 residues pruned to eliminate duplicates Z: 31 32.255 2.283 0.559 0.590 0.900 0.733 CA 1.687 31 residues pruned to eliminate duplicates Z: 8 3.337 1.692 0.297 0.354 0.714 0.714 CB 0.943 Z: 24 13.379 1.985 0.387 0.467 0.826 0.609 CB 1.269 24 residues pruned to eliminate duplicates Z: 18 22.500 2.070 0.281 0.834 1.000 0.765 CB 1.543 18 residues pruned to eliminate duplicates Z: 23 21.120 2.089 0.796 0.437 0.818 0.455 CB 1.565 23 residues pruned to eliminate duplicates Z: 41 25.548 1.991 0.590 0.541 0.975 0.750 CB 1.258 41 residues pruned to eliminate duplicates Z: 10 8.601 1.852 0.299 0.464 0.889 0.667 CB 1.391 11 residues pruned to eliminate duplicates Z: 15 17.447 2.131 0.606 0.557 0.857 0.643 CB 1.503 15 residues pruned to eliminate duplicates Z: 12 11.527 2.060 0.629 0.766 0.727 0.727 CB 1.125 12 residues pruned to eliminate duplicates Z: 23 34.604 2.319 0.866 0.599 0.909 0.545 CB 1.707 23 residues pruned to eliminate duplicates Z: 10 6.003 1.718 0.475 0.398 0.778 0.333 CB 1.131 10 residues pruned to eliminate duplicates Z: 6 10.606 1.885 0.378 0.838 1.000 0.800 CA 1.365 6 residues pruned to eliminate duplicates Z: 14 23.046 2.134 0.550 0.631 1.000 0.615 CB 1.708 14 residues pruned to eliminate duplicates Z: 13 7.386 1.777 0.212 0.466 0.917 0.667 CB 1.117 11 residues pruned to eliminate duplicates Z: 29 17.713 1.952 0.578 0.522 0.786 0.393 CB 1.354 29 residues pruned to eliminate duplicates Z: 8 4.082 1.560 0.738 0.305 0.571 0.429 CB 1.236 Z: 12 11.386 1.784 0.770 0.533 1.000 0.545 CB 1.053 12 residues pruned to eliminate duplicates Z: 44 28.249 2.014 0.619 0.500 0.930 0.581 CB 1.420 44 residues pruned to eliminate duplicates Z: 12 21.939 1.996 0.587 0.846 1.000 0.818 CB 1.552 12 residues pruned to eliminate duplicates Z: 11 12.172 1.809 0.471 0.922 1.000 1.000 CB 1.017 11 residues pruned to eliminate duplicates Z: 8 12.246 1.838 0.433 0.858 1.000 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 6 2.447 1.451 0.598 0.289 0.600 0.400 CB 0.996 Z: 7 2.578 1.543 0.262 0.246 0.667 0.500 CB 1.087 Z: 43 23.895 1.956 0.525 0.494 0.952 0.714 CB 1.305 42 residues pruned to eliminate duplicates Z: 6 5.581 2.008 0.553 0.562 1.000 0.600 CB 0.754 Z: 12 6.726 1.778 0.370 0.484 0.909 0.727 CB 0.930 12 residues pruned to eliminate duplicates Z: 19 22.846 1.949 0.704 0.531 0.944 0.444 CB 1.665 19 residues pruned to eliminate duplicates Z: 7 9.466 1.813 0.470 0.762 0.833 0.500 CB 1.379 7 residues pruned to eliminate duplicates Z: 13 15.786 2.247 0.695 0.568 0.833 0.750 CB 1.344 13 residues pruned to eliminate duplicates Z: 18 14.014 1.944 0.666 0.489 0.765 0.647 CB 1.388 18 residues pruned to eliminate duplicates Z: 7 5.191 1.826 0.006 0.774 0.833 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 41 44.303 2.311 0.718 0.617 0.925 0.700 CA 1.707 41 residues pruned to eliminate duplicates Z: 10 14.460 1.875 0.581 0.780 1.000 0.556 CA 1.270 10 residues pruned to eliminate duplicates Z: 12 14.119 1.649 0.494 0.756 1.000 0.636 CA 1.376 12 residues pruned to eliminate duplicates Z: 9 14.082 1.817 0.550 0.845 1.000 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 9 6.635 1.705 0.310 0.736 1.000 1.000 CB 0.850 9 residues pruned to eliminate duplicates Z: 10 13.017 2.232 0.616 0.269 0.889 0.556 CB 1.759 10 residues pruned to eliminate duplicates Z: 12 29.576 2.224 0.871 0.884 1.000 0.909 CA 1.549 14 residues pruned to eliminate duplicates Z: 30 21.741 2.039 0.575 0.466 0.862 0.517 CB 1.508 30 residues pruned to eliminate duplicates Z: 27 22.543 2.088 0.504 0.543 0.962 0.615 CB 1.405 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 21.225 2.090 0.702 0.711 0.929 0.643 CB 1.418 15 residues pruned to eliminate duplicates Z: 40 38.774 2.305 0.631 0.551 0.974 0.641 CB 1.613 40 residues pruned to eliminate duplicates Z: 42 34.291 2.295 0.589 0.533 0.951 0.707 CB 1.494 42 residues pruned to eliminate duplicates Z: 44 36.923 2.257 0.626 0.559 0.953 0.791 CB 1.519 44 residues pruned to eliminate duplicates Z: 44 34.553 2.270 0.505 0.548 0.977 0.698 CB 1.506 44 residues pruned to eliminate duplicates Z: 39 40.402 2.308 0.745 0.522 0.974 0.632 CB 1.635 39 residues pruned to eliminate duplicates Z: 38 37.613 2.315 0.674 0.516 0.973 0.649 CB 1.615 38 residues pruned to eliminate duplicates Z: 42 37.340 2.310 0.649 0.539 0.951 0.634 CB 1.548 42 residues pruned to eliminate duplicates Z: 38 34.721 2.318 0.579 0.498 0.973 0.595 CB 1.606 38 residues pruned to eliminate duplicates Z: 27 35.504 2.328 0.714 0.539 1.000 0.654 CA 1.680 27 residues pruned to eliminate duplicates Z: 38 35.855 2.297 0.715 0.502 0.919 0.595 CB 1.626 38 residues pruned to eliminate duplicates Z: 37 38.716 2.349 0.636 0.534 0.972 0.611 CB 1.669 37 residues pruned to eliminate duplicates Z: 17 24.654 2.190 0.478 0.729 1.000 0.938 CB 1.550 17 residues pruned to eliminate duplicates Z: 38 32.919 2.303 0.583 0.501 0.919 0.541 CB 1.613 38 residues pruned to eliminate duplicates Z: 42 39.434 2.316 0.715 0.554 0.951 0.634 CB 1.548 42 residues pruned to eliminate duplicates Z: 28 32.866 2.284 0.676 0.531 0.926 0.704 CA 1.731 28 residues pruned to eliminate duplicates Z: 29 33.194 2.276 0.635 0.546 0.964 0.714 CB 1.671 29 residues pruned to eliminate duplicates Z: 37 37.102 2.340 0.550 0.546 0.972 0.667 CB 1.677 37 residues pruned to eliminate duplicates Z: 41 38.657 2.327 0.604 0.557 0.975 0.725 CB 1.590 41 residues pruned to eliminate duplicates Z: 42 36.550 2.308 0.630 0.558 0.927 0.805 CB 1.547 42 residues pruned to eliminate duplicates Z: 43 34.939 2.293 0.562 0.538 0.952 0.738 CB 1.523 43 residues pruned to eliminate duplicates Z: 40 37.484 2.325 0.604 0.536 0.974 0.744 CB 1.594 40 residues pruned to eliminate duplicates Z: 41 35.588 2.334 0.440 0.564 0.975 0.775 CB 1.613 41 residues pruned to eliminate duplicates Z: 43 36.189 2.260 0.635 0.548 0.952 0.690 CB 1.515 43 residues pruned to eliminate duplicates Z: 39 35.231 2.278 0.632 0.517 0.921 0.658 CB 1.640 39 residues pruned to eliminate duplicates Z: 44 36.232 2.265 0.638 0.554 0.930 0.744 CB 1.519 44 residues pruned to eliminate duplicates Z: 45 33.250 2.219 0.614 0.548 0.909 0.727 CB 1.469 45 residues pruned to eliminate duplicates Z: 40 40.413 2.349 0.725 0.588 0.949 0.744 CB 1.547 40 residues pruned to eliminate duplicates Z: 43 35.393 2.278 0.572 0.555 0.952 0.714 CB 1.518 43 residues pruned to eliminate duplicates Z: 38 38.190 2.339 0.657 0.528 0.946 0.676 CB 1.667 38 residues pruned to eliminate duplicates Z: 38 34.799 2.311 0.627 0.536 0.919 0.703 CB 1.599 38 residues pruned to eliminate duplicates Z: 39 37.821 2.305 0.719 0.525 0.921 0.711 CB 1.639 39 residues pruned to eliminate duplicates Z: 39 40.097 2.349 0.681 0.544 0.947 0.579 CB 1.666 39 residues pruned to eliminate duplicates Z: 41 33.531 2.283 0.604 0.492 0.925 0.600 CB 1.576 41 residues pruned to eliminate duplicates Z: 21 20.312 2.281 0.520 0.395 0.950 0.550 CB 1.540 21 residues pruned to eliminate duplicates Z: 43 32.111 2.254 0.565 0.494 0.929 0.762 CB 1.522 43 residues pruned to eliminate duplicates Z: 20 12.407 1.971 0.528 0.409 0.842 0.632 CB 1.235 20 residues pruned to eliminate duplicates Z: 18 11.864 2.025 0.362 0.433 0.882 0.529 CB 1.267 18 residues pruned to eliminate duplicates Z: 28 29.678 2.276 0.628 0.529 0.963 0.741 CB 1.556 28 residues pruned to eliminate duplicates Z: 18 13.396 2.016 0.681 0.384 0.882 0.706 CB 1.229 18 residues pruned to eliminate duplicates Z: 42 47.722 2.359 0.875 0.682 0.878 0.659 CB 1.624 42 residues pruned to eliminate duplicates Z: 15 10.485 1.903 0.442 0.472 0.786 0.643 CB 1.338 15 residues pruned to eliminate duplicates Z: 15 11.335 1.857 0.369 0.500 0.857 0.500 CB 1.390 15 residues pruned to eliminate duplicates Z: 6 9.011 1.890 0.274 0.818 0.800 0.800 N 1.587 6 residues pruned to eliminate duplicates Z: 93 48.451 2.134 0.716 0.505 0.902 0.609 CB 1.522 107 residues pruned to eliminate duplicates Z: 7 9.593 1.888 0.504 0.546 1.000 0.333 CA 1.318 Z: 7 8.213 2.036 0.539 0.584 0.833 0.333 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 4.034 1.625 0.327 0.443 1.000 0.400 CB 0.887 5 residues pruned to eliminate duplicates Z: 11 15.831 2.060 0.392 0.680 1.000 0.600 CA 1.479 11 residues pruned to eliminate duplicates Z: 14 22.683 2.182 0.688 0.648 1.000 0.308 CA 1.489 14 residues pruned to eliminate duplicates Z: 24 14.862 2.094 0.354 0.443 0.870 0.348 CB 1.333 20 residues pruned to eliminate duplicates Z: 13 21.911 2.139 0.690 0.805 0.833 0.417 CB 1.609 13 residues pruned to eliminate duplicates Z: 35 30.601 2.175 0.746 0.497 0.853 0.382 CB 1.625 39 residues pruned to eliminate duplicates Z: 13 25.324 2.045 0.946 0.809 0.917 0.500 CA 1.531 13 residues pruned to eliminate duplicates Z: 44 49.694 2.351 0.766 0.590 0.907 0.628 CA 1.845 45 residues pruned to eliminate duplicates Z: 13 13.640 1.945 0.702 0.745 0.750 0.500 CA 1.274 13 residues pruned to eliminate duplicates Z: 30 41.767 2.386 0.726 0.594 0.897 0.621 CA 1.920 30 residues pruned to eliminate duplicates Z: 38 39.217 2.312 0.828 0.540 0.838 0.595 CB 1.751 38 residues pruned to eliminate duplicates Z: 37 47.498 2.335 0.859 0.588 0.889 0.583 CB 1.885 37 residues pruned to eliminate duplicates Z: 39 41.408 2.356 0.729 0.553 0.842 0.632 CB 1.861 39 residues pruned to eliminate duplicates Z: 37 42.113 2.352 0.728 0.579 0.861 0.611 CB 1.860 37 residues pruned to eliminate duplicates Z: 52 46.003 2.214 0.840 0.577 0.843 0.490 CB 1.742 61 residues pruned to eliminate duplicates Z: 6 2.805 1.407 0.848 0.337 0.600 0.400 N 0.961 6 residues pruned to eliminate duplicates Z: 40 41.612 2.315 0.814 0.543 0.846 0.513 CB 1.799 40 residues pruned to eliminate duplicates Z: 33 43.245 2.395 0.748 0.596 0.875 0.656 CB 1.904 33 residues pruned to eliminate duplicates Z: 49 42.438 2.289 0.725 0.589 0.812 0.479 CB 1.755 49 residues pruned to eliminate duplicates Z: 76 48.520 2.174 0.797 0.540 0.907 0.507 CB 1.521 75 residues pruned to eliminate duplicates Z: 9 19.156 2.323 0.900 0.844 0.875 0.625 CA 1.305 9 residues pruned to eliminate duplicates Z: 32 41.319 2.362 0.828 0.574 0.903 0.548 CB 1.772 32 residues pruned to eliminate duplicates Z: 38 43.057 2.304 0.900 0.554 0.892 0.649 CA 1.720 38 residues pruned to eliminate duplicates Z: 86 46.922 2.160 0.741 0.573 0.871 0.518 CB 1.449 86 residues pruned to eliminate duplicates Z: 44 42.608 2.248 0.870 0.556 0.837 0.465 CB 1.748 44 residues pruned to eliminate duplicates Z: 44 41.689 2.275 0.838 0.517 0.860 0.581 CB 1.738 44 residues pruned to eliminate duplicates Z: 33 44.214 2.278 0.955 0.572 0.875 0.625 CA 1.872 33 residues pruned to eliminate duplicates Z: 39 48.421 2.356 0.946 0.584 0.868 0.605 CA 1.820 39 residues pruned to eliminate duplicates Z: 38 52.212 2.383 0.977 0.614 0.865 0.595 CA 1.892 38 residues pruned to eliminate duplicates Z: 33 41.706 2.311 0.938 0.559 0.844 0.531 CB 1.843 33 residues pruned to eliminate duplicates Z: 39 44.213 2.327 0.859 0.552 0.895 0.553 CB 1.761 39 residues pruned to eliminate duplicates Z: 45 41.842 2.289 0.711 0.549 0.886 0.545 CA 1.732 45 residues pruned to eliminate duplicates Z: 27 37.952 2.440 0.855 0.601 0.846 0.615 CA 1.765 27 residues pruned to eliminate duplicates Z: 47 37.480 2.287 0.669 0.543 0.826 0.565 CB 1.681 47 residues pruned to eliminate duplicates Z: 39 46.065 2.345 0.709 0.611 0.947 0.553 CA 1.771 39 residues pruned to eliminate duplicates Z: 45 42.305 2.321 0.768 0.561 0.841 0.568 CA 1.743 45 residues pruned to eliminate duplicates Z: 50 43.561 2.245 0.764 0.573 0.837 0.531 CB 1.751 50 residues pruned to eliminate duplicates Z: 8 8.559 2.023 0.808 0.511 0.714 0.571 CB 1.224 8 residues pruned to eliminate duplicates Z: 33 41.790 2.335 0.739 0.593 0.906 0.531 CA 1.837 33 residues pruned to eliminate duplicates Z: 9 7.129 2.000 0.387 0.398 0.750 0.375 CB 1.349 9 residues pruned to eliminate duplicates Z: 9 7.081 1.979 0.565 0.408 0.625 0.500 CB 1.425 9 residues pruned to eliminate duplicates Z: 27 14.007 2.053 0.503 0.426 0.808 0.423 CB 1.190 27 residues pruned to eliminate duplicates Z: 8 6.897 1.936 0.379 0.479 0.714 0.429 CB 1.396 8 residues pruned to eliminate duplicates Z: 59 46.303 2.288 0.697 0.526 0.931 0.534 CB 1.640 59 residues pruned to eliminate duplicates Z: 47 43.895 2.344 0.772 0.531 0.870 0.587 CB 1.738 47 residues pruned to eliminate duplicates Z: 36 28.217 2.144 0.807 0.486 0.829 0.371 CB 1.507 37 residues pruned to eliminate duplicates Z: 9 15.065 2.064 0.916 0.707 0.875 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 55 19.022 1.885 0.641 0.433 0.815 0.481 CB 1.101 55 residues pruned to eliminate duplicates Z: 35 17.331 1.942 0.601 0.533 0.882 0.471 CB 1.049 35 residues pruned to eliminate duplicates Z: 33 20.472 1.985 0.693 0.564 0.906 0.688 CB 1.117 33 residues pruned to eliminate duplicates Z: 31 18.384 1.962 0.574 0.550 0.867 0.600 CB 1.194 31 residues pruned to eliminate duplicates Z: 36 15.295 1.911 0.602 0.528 0.829 0.629 CB 0.991 36 residues pruned to eliminate duplicates Z: 34 16.983 1.964 0.545 0.547 0.879 0.636 CB 1.059 34 residues pruned to eliminate duplicates Z: 25 14.853 1.991 0.688 0.438 0.833 0.542 CB 1.153 25 residues pruned to eliminate duplicates Z: 33 12.716 1.962 0.467 0.337 0.844 0.469 CB 1.106 33 residues pruned to eliminate duplicates Z: 18 12.079 2.001 0.423 0.469 0.824 0.412 CB 1.288 18 residues pruned to eliminate duplicates Z: 26 14.291 1.978 0.635 0.472 0.800 0.440 CB 1.137 26 residues pruned to eliminate duplicates Z: 45 17.336 1.875 0.597 0.450 0.818 0.545 CB 1.124 45 residues pruned to eliminate duplicates Z: 37 21.362 1.945 0.671 0.522 0.889 0.556 CB 1.206 37 residues pruned to eliminate duplicates Z: 35 17.261 1.945 0.724 0.527 0.853 0.529 CB 1.008 35 residues pruned to eliminate duplicates Z: 15 8.971 1.795 0.643 0.348 0.929 0.643 CB 1.033 15 residues pruned to eliminate duplicates Z: 33 20.563 1.991 0.742 0.558 0.906 0.656 CB 1.093 33 residues pruned to eliminate duplicates Z: 40 16.702 1.891 0.547 0.464 0.872 0.462 CB 1.088 40 residues pruned to eliminate duplicates Z: 82 45.439 2.145 0.693 0.516 0.926 0.593 CB 1.477 82 residues pruned to eliminate duplicates Z: 36 16.328 1.911 0.587 0.488 0.857 0.600 CB 1.074 36 residues pruned to eliminate duplicates Z: 35 17.485 1.961 0.497 0.548 0.912 0.471 CB 1.069 35 residues pruned to eliminate duplicates Z: 33 20.161 1.991 0.726 0.565 0.938 0.469 CB 1.039 33 residues pruned to eliminate duplicates Z: 17 12.246 1.782 0.810 0.610 0.875 0.562 CB 0.978 17 residues pruned to eliminate duplicates Z: 39 14.847 1.904 0.484 0.477 0.895 0.553 CB 0.975 39 residues pruned to eliminate duplicates Z: 35 18.257 1.991 0.675 0.548 0.853 0.529 CB 1.051 35 residues pruned to eliminate duplicates Z: 36 17.475 1.941 0.603 0.547 0.857 0.657 CB 1.058 36 residues pruned to eliminate duplicates Z: 11 12.797 1.870 0.782 0.778 1.000 0.600 CB 0.951 11 residues pruned to eliminate duplicates Z: 37 18.320 1.918 0.658 0.515 0.889 0.556 CB 1.064 37 residues pruned to eliminate duplicates Z: 26 11.583 1.772 0.509 0.516 0.880 0.680 CB 0.969 26 residues pruned to eliminate duplicates Z: 40 43.550 2.220 0.709 0.717 0.974 0.538 CB 1.550 42 residues pruned to eliminate duplicates Z: 16 15.050 1.995 0.582 0.668 0.867 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 41 43.207 2.214 0.892 0.697 0.950 0.600 CB 1.435 41 residues pruned to eliminate duplicates Z: 12 23.856 1.995 1.224 0.895 1.000 0.636 CA 1.162 12 residues pruned to eliminate duplicates Z: 41 43.146 2.202 0.869 0.709 0.950 0.475 CB 1.443 41 residues pruned to eliminate duplicates Z: 11 19.571 2.189 1.056 0.861 0.800 0.500 CA 1.263 11 residues pruned to eliminate duplicates Z: 42 36.553 2.197 0.640 0.696 0.927 0.585 CB 1.430 42 residues pruned to eliminate duplicates Z: 41 42.361 2.207 0.696 0.714 0.950 0.650 CB 1.550 41 residues pruned to eliminate duplicates Z: 41 40.950 2.226 0.652 0.714 0.950 0.700 CB 1.526 41 residues pruned to eliminate duplicates Z: 41 41.621 2.187 0.811 0.698 0.925 0.650 CB 1.500 41 residues pruned to eliminate duplicates Z: 41 46.840 2.190 0.885 0.714 0.950 0.525 CB 1.555 41 residues pruned to eliminate duplicates Z: 13 21.916 2.258 0.868 0.645 0.833 0.500 CB 1.572 13 residues pruned to eliminate duplicates Z: 42 36.666 2.191 0.678 0.687 0.902 0.585 CB 1.455 42 residues pruned to eliminate duplicates Z: 44 40.891 2.147 0.744 0.691 0.953 0.581 CB 1.467 41 residues pruned to eliminate duplicates Z: 21 30.662 2.162 0.650 0.805 1.000 0.650 CA 1.473 21 residues pruned to eliminate duplicates Z: 41 42.333 2.218 0.685 0.709 0.975 0.725 CB 1.520 41 residues pruned to eliminate duplicates Z: 42 38.716 2.160 0.688 0.697 0.951 0.561 CB 1.456 42 residues pruned to eliminate duplicates Z: 40 42.757 2.222 0.714 0.711 0.949 0.667 CB 1.565 40 residues pruned to eliminate duplicates Z: 41 42.104 2.210 0.815 0.699 0.950 0.475 CB 1.458 41 residues pruned to eliminate duplicates Z: 39 44.277 2.236 0.864 0.713 0.947 0.474 CB 1.499 42 residues pruned to eliminate duplicates Z: 16 35.090 2.241 0.840 0.937 0.933 0.733 CB 1.638 16 residues pruned to eliminate duplicates Z: 41 42.340 2.218 0.837 0.717 0.925 0.575 CB 1.459 41 residues pruned to eliminate duplicates Z: 18 34.211 2.327 0.686 0.902 0.941 0.588 CB 1.603 18 residues pruned to eliminate duplicates Z: 44 39.369 2.157 0.857 0.672 0.884 0.605 CB 1.448 44 residues pruned to eliminate duplicates Z: 42 40.651 2.190 0.855 0.699 0.927 0.585 CB 1.407 42 residues pruned to eliminate duplicates Z: 42 42.060 2.198 0.902 0.684 0.902 0.585 CB 1.470 42 residues pruned to eliminate duplicates Z: 40 47.842 2.225 0.988 0.715 0.949 0.615 CB 1.503 40 residues pruned to eliminate duplicates Z: 19 42.362 2.279 1.087 0.908 0.944 0.556 CB 1.579 19 residues pruned to eliminate duplicates Z: 43 42.673 2.178 0.950 0.668 0.952 0.429 CB 1.393 43 residues pruned to eliminate duplicates Z: 40 45.680 2.221 0.792 0.728 0.974 0.590 CB 1.536 40 residues pruned to eliminate duplicates Z: 42 41.778 2.187 0.915 0.700 0.927 0.634 CB 1.402 42 residues pruned to eliminate duplicates Z: 42 41.417 2.188 0.919 0.682 0.902 0.537 CB 1.444 42 residues pruned to eliminate duplicates Z: 41 43.555 2.205 0.889 0.700 0.925 0.500 CB 1.490 41 residues pruned to eliminate duplicates Z: 41 46.088 2.191 0.869 0.715 0.975 0.575 CB 1.502 41 residues pruned to eliminate duplicates Z: 9 12.507 1.794 0.528 0.782 1.000 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 44 37.604 2.129 0.762 0.668 0.907 0.535 CB 1.444 41 residues pruned to eliminate duplicates Z: 9 13.863 1.814 0.706 0.866 0.875 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 41 42.025 2.207 0.747 0.731 0.975 0.650 CB 1.436 41 residues pruned to eliminate duplicates Z: 35 20.774 2.045 0.639 0.476 0.824 0.412 CB 1.322 35 residues pruned to eliminate duplicates Z: 12 11.691 1.843 0.188 0.657 0.909 0.818 CB 1.531 12 residues pruned to eliminate duplicates Z: 41 26.731 2.096 0.721 0.418 0.850 0.375 CB 1.502 41 residues pruned to eliminate duplicates Z: 34 15.804 1.918 0.508 0.497 0.727 0.576 CB 1.312 34 residues pruned to eliminate duplicates Z: 21 14.891 1.998 0.287 0.524 0.850 0.650 CB 1.488 21 residues pruned to eliminate duplicates Z: 21 19.028 1.944 0.419 0.517 0.950 0.500 CB 1.596 21 residues pruned to eliminate duplicates Z: 18 11.900 1.795 0.136 0.607 0.941 0.529 CA 1.359 18 residues pruned to eliminate duplicates Z: 26 19.850 1.849 0.457 0.487 0.960 0.520 CB 1.555 25 residues pruned to eliminate duplicates Z: 20 16.609 1.993 0.349 0.521 0.947 0.474 CB 1.466 20 residues pruned to eliminate duplicates Z: 30 20.115 2.062 0.442 0.530 0.897 0.517 CB 1.359 30 residues pruned to eliminate duplicates Z: 36 20.013 1.990 0.456 0.453 0.857 0.457 CB 1.430 36 residues pruned to eliminate duplicates Z: 23 17.893 1.998 0.424 0.481 0.909 0.591 CB 1.504 23 residues pruned to eliminate duplicates Z: 21 19.999 1.958 0.446 0.571 0.900 0.550 CB 1.639 21 residues pruned to eliminate duplicates Z: 11 15.399 2.096 1.055 0.469 0.900 0.600 CB 1.297 11 residues pruned to eliminate duplicates Z: 29 20.182 2.031 0.539 0.490 0.857 0.536 CB 1.438 29 residues pruned to eliminate duplicates Z: 22 14.020 1.871 0.535 0.422 0.762 0.476 CB 1.516 22 residues pruned to eliminate duplicates Z: 29 19.452 2.020 0.474 0.502 0.929 0.571 CB 1.328 29 residues pruned to eliminate duplicates Z: 31 23.672 2.089 0.622 0.516 0.867 0.500 CB 1.447 31 residues pruned to eliminate duplicates Z: 30 21.424 2.020 0.434 0.506 0.931 0.621 CB 1.466 30 residues pruned to eliminate duplicates Z: 18 13.516 2.062 0.538 0.388 0.824 0.588 CB 1.414 18 residues pruned to eliminate duplicates Z: 34 21.933 2.002 0.427 0.511 0.909 0.545 CB 1.454 34 residues pruned to eliminate duplicates Z: 35 22.325 2.053 0.402 0.453 0.941 0.441 CB 1.482 35 residues pruned to eliminate duplicates Z: 14 8.025 1.992 0.224 0.436 0.769 0.538 CB 1.267 14 residues pruned to eliminate duplicates Z: 37 21.428 2.012 0.368 0.450 0.917 0.556 CB 1.491 37 residues pruned to eliminate duplicates Z: 28 18.069 2.044 0.506 0.404 0.926 0.519 CB 1.350 28 residues pruned to eliminate duplicates Z: 46 28.164 2.082 0.505 0.443 0.911 0.578 CB 1.560 46 residues pruned to eliminate duplicates Z: 13 12.953 2.088 0.656 0.445 0.750 0.333 CA 1.525 13 residues pruned to eliminate duplicates Z: 17 17.562 2.235 0.424 0.348 1.000 0.375 CA 1.627 17 residues pruned to eliminate duplicates Z: 19 11.560 1.978 0.330 0.412 0.833 0.389 CB 1.363 19 residues pruned to eliminate duplicates Z: 37 20.116 2.101 0.546 0.313 0.806 0.389 CB 1.576 37 residues pruned to eliminate duplicates Z: 12 17.482 2.332 0.707 0.402 0.909 0.545 CB 1.615 12 residues pruned to eliminate duplicates Z: 13 13.540 2.197 0.720 0.366 0.833 0.583 CB 1.433 13 residues pruned to eliminate duplicates Z: 20 21.355 2.250 0.705 0.417 0.842 0.474 CB 1.653 20 residues pruned to eliminate duplicates Z: 18 15.995 2.197 0.332 0.370 0.882 0.353 CB 1.726 18 residues pruned to eliminate duplicates Z: 9 22.516 2.366 0.873 0.563 1.000 0.750 CA 1.690 9 residues pruned to eliminate duplicates Z: 9 23.756 2.361 0.973 0.600 1.000 0.875 CA 1.639 9 residues pruned to eliminate duplicates Z: 10 22.204 2.279 0.800 0.522 1.000 0.667 CA 1.765 10 residues pruned to eliminate duplicates Z: 39 28.844 2.095 0.573 0.489 0.921 0.579 CB 1.559 39 residues pruned to eliminate duplicates Z: 23 28.405 2.184 0.822 0.518 0.864 0.500 CB 1.731 25 residues pruned to eliminate duplicates Z: 13 15.803 2.042 0.730 0.664 0.833 0.750 CB 1.331 14 residues pruned to eliminate duplicates Z: 12 16.784 2.119 0.710 0.774 0.909 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 25 16.942 2.005 0.355 0.559 0.875 0.625 CB 1.373 25 residues pruned to eliminate duplicates Z: 18 17.705 2.120 0.498 0.585 0.941 0.647 CB 1.324 18 residues pruned to eliminate duplicates Z: 27 20.356 2.013 0.498 0.516 0.962 0.808 CB 1.354 27 residues pruned to eliminate duplicates Z: 42 23.622 1.964 0.495 0.540 0.951 0.634 CB 1.270 42 residues pruned to eliminate duplicates Z: 18 16.724 2.102 0.456 0.570 0.882 0.706 CB 1.403 18 residues pruned to eliminate duplicates Z: 28 20.346 1.980 0.438 0.476 0.963 0.704 CB 1.465 28 residues pruned to eliminate duplicates Z: 43 25.362 1.963 0.530 0.546 0.976 0.690 CB 1.276 43 residues pruned to eliminate duplicates Z: 11 23.882 2.166 0.883 0.838 1.000 0.800 CB 1.384 11 residues pruned to eliminate duplicates Z: 18 18.837 2.109 0.663 0.552 0.882 0.588 CB 1.404 18 residues pruned to eliminate duplicates Z: 60 41.588 2.171 0.620 0.636 0.915 0.627 CB 1.482 87 residues pruned to eliminate duplicates Z: 7 5.426 1.651 0.141 0.480 1.000 0.500 CA 1.200 7 residues pruned to eliminate duplicates Z: 19 16.942 2.089 0.487 0.533 0.889 0.556 CB 1.400 19 residues pruned to eliminate duplicates Z: 29 21.630 1.953 0.521 0.494 0.964 0.750 CB 1.436 29 residues pruned to eliminate duplicates Z: 42 25.116 1.982 0.538 0.539 0.951 0.732 CB 1.301 42 residues pruned to eliminate duplicates Z: 44 24.338 1.959 0.523 0.525 0.977 0.744 CB 1.243 44 residues pruned to eliminate duplicates Z: 43 21.120 1.938 0.525 0.487 0.881 0.667 CB 1.268 43 residues pruned to eliminate duplicates Z: 41 25.683 2.000 0.535 0.553 0.975 0.700 CB 1.289 41 residues pruned to eliminate duplicates Z: 41 24.126 1.987 0.521 0.515 0.975 0.725 CB 1.276 41 residues pruned to eliminate duplicates Z: 33 26.109 2.035 0.626 0.547 0.969 0.750 CB 1.376 33 residues pruned to eliminate duplicates Z: 35 21.198 1.962 0.496 0.479 0.941 0.676 CB 1.344 35 residues pruned to eliminate duplicates Z: 42 21.945 1.989 0.576 0.493 0.902 0.683 CB 1.220 42 residues pruned to eliminate duplicates Z: 41 25.471 2.005 0.583 0.527 0.975 0.800 CB 1.268 41 residues pruned to eliminate duplicates Z: 42 24.768 1.999 0.573 0.514 0.976 0.659 CB 1.244 42 residues pruned to eliminate duplicates Z: 41 25.227 1.991 0.642 0.528 0.975 0.725 CB 1.217 41 residues pruned to eliminate duplicates Z: 42 26.132 1.983 0.571 0.539 0.976 0.756 CB 1.292 42 residues pruned to eliminate duplicates Z: 41 27.296 2.018 0.637 0.544 0.975 0.725 CB 1.284 41 residues pruned to eliminate duplicates Z: 42 25.004 1.983 0.498 0.537 0.927 0.707 CB 1.367 42 residues pruned to eliminate duplicates Z: 41 23.851 2.006 0.540 0.542 0.925 0.675 CB 1.266 41 residues pruned to eliminate duplicates Z: 63 31.330 1.967 0.604 0.567 0.935 0.677 CB 1.264 63 residues pruned to eliminate duplicates Z: 41 25.100 1.992 0.667 0.504 0.950 0.725 CB 1.253 41 residues pruned to eliminate duplicates Z: 15 10.907 1.938 0.512 0.571 0.929 0.786 CB 1.000 Z: 9 19.476 2.118 0.541 0.819 1.000 0.625 CB 1.600 9 residues pruned to eliminate duplicates Z: 11 18.908 2.024 0.442 0.867 1.000 0.700 CB 1.498 11 residues pruned to eliminate duplicates Z: 48 53.150 2.365 0.794 0.678 0.936 0.596 CB 1.657 53 residues pruned to eliminate duplicates Z: 13 15.870 1.826 0.503 0.771 0.917 0.500 CB 1.433 13 residues pruned to eliminate duplicates Z: 49 49.778 2.350 0.721 0.676 0.917 0.646 CB 1.649 49 residues pruned to eliminate duplicates Z: 48 51.160 2.354 0.733 0.681 0.936 0.745 CB 1.655 49 residues pruned to eliminate duplicates Z: 11 11.617 1.847 0.706 0.593 0.800 0.700 CB 1.333 9 residues pruned to eliminate duplicates Z: 12 14.121 2.007 0.637 0.513 0.818 0.818 CB 1.564 13 residues pruned to eliminate duplicates Z: 7 3.728 1.688 0.274 0.309 0.667 0.333 CA 1.312 7 residues pruned to eliminate duplicates Z: 48 54.962 2.378 0.771 0.684 0.957 0.638 CB 1.679 49 residues pruned to eliminate duplicates Z: 14 37.886 2.362 1.200 0.721 0.923 0.692 CA 1.795 14 residues pruned to eliminate duplicates Z: 48 50.158 2.356 0.749 0.677 0.894 0.617 CB 1.688 48 residues pruned to eliminate duplicates Z: 49 53.583 2.364 0.733 0.681 0.958 0.604 CB 1.668 48 residues pruned to eliminate duplicates Z: 14 25.946 2.171 1.064 0.802 0.846 0.538 CB 1.458 14 residues pruned to eliminate duplicates Z: 33 45.226 2.392 0.938 0.668 0.938 0.562 CB 1.574 33 residues pruned to eliminate duplicates Z: 48 54.381 2.379 0.766 0.698 0.957 0.617 CB 1.647 48 residues pruned to eliminate duplicates Z: 48 54.597 2.377 0.836 0.690 0.936 0.638 CB 1.639 48 residues pruned to eliminate duplicates Z: 47 53.803 2.338 0.775 0.699 0.957 0.630 CB 1.666 47 residues pruned to eliminate duplicates Z: 48 53.847 2.372 0.781 0.693 0.957 0.766 CB 1.627 48 residues pruned to eliminate duplicates Z: 49 53.942 2.360 0.854 0.678 0.938 0.667 CB 1.611 49 residues pruned to eliminate duplicates Z: 48 53.826 2.373 0.816 0.675 0.936 0.617 CB 1.656 48 residues pruned to eliminate duplicates Z: 48 52.392 2.368 0.795 0.683 0.936 0.681 CB 1.624 48 residues pruned to eliminate duplicates Z: 48 53.566 2.374 0.757 0.685 0.957 0.617 CB 1.651 48 residues pruned to eliminate duplicates Z: 50 49.669 2.339 0.729 0.657 0.918 0.653 CB 1.651 50 residues pruned to eliminate duplicates Z: 47 54.851 2.399 0.780 0.697 0.957 0.696 CB 1.654 47 residues pruned to eliminate duplicates Z: 49 52.701 2.343 0.793 0.653 0.938 0.646 CB 1.675 49 residues pruned to eliminate duplicates Z: 49 55.273 2.343 0.873 0.686 0.938 0.646 CB 1.635 49 residues pruned to eliminate duplicates Z: 48 55.348 2.377 0.859 0.696 0.936 0.766 CB 1.631 48 residues pruned to eliminate duplicates Z: 49 54.976 2.358 0.911 0.687 0.896 0.667 CB 1.657 49 residues pruned to eliminate duplicates Z: 48 58.873 2.381 0.897 0.697 0.957 0.702 CB 1.659 49 residues pruned to eliminate duplicates Z: 18 29.985 2.420 0.597 0.823 0.882 0.588 CB 1.612 18 residues pruned to eliminate duplicates Z: 40 60.705 2.412 0.935 0.715 1.000 0.538 CB 1.713 40 residues pruned to eliminate duplicates Z: 48 51.075 2.355 0.705 0.691 0.957 0.745 CB 1.627 48 residues pruned to eliminate duplicates Z: 48 56.385 2.364 0.820 0.693 0.979 0.596 CB 1.637 48 residues pruned to eliminate duplicates Z: 18 44.294 2.428 1.072 0.872 1.000 0.647 CB 1.556 18 residues pruned to eliminate duplicates Z: 49 56.792 2.371 0.954 0.681 0.917 0.625 CB 1.635 49 residues pruned to eliminate duplicates Z: 49 51.186 2.348 0.913 0.667 0.875 0.562 CB 1.612 49 residues pruned to eliminate duplicates Z: 49 55.319 2.344 0.841 0.683 0.958 0.646 CB 1.632 48 residues pruned to eliminate duplicates Z: 25 39.528 2.296 0.805 0.758 0.958 0.500 CB 1.614 25 residues pruned to eliminate duplicates Z: 46 47.475 2.345 0.843 0.703 0.889 0.533 CB 1.532 46 residues pruned to eliminate duplicates Z: 48 58.686 2.390 0.918 0.698 0.936 0.660 CB 1.666 48 residues pruned to eliminate duplicates Z: 10 12.998 1.849 0.354 0.740 0.889 0.444 O 1.570 10 residues pruned to eliminate duplicates Z: 49 56.536 2.344 0.951 0.693 0.917 0.542 CB 1.632 49 residues pruned to eliminate duplicates Z: 13 15.451 1.716 0.543 0.765 0.917 0.583 O 1.453 13 residues pruned to eliminate duplicates Z: 48 61.369 2.373 0.954 0.700 0.979 0.553 CB 1.644 48 residues pruned to eliminate duplicates Z: 49 57.813 2.363 1.002 0.688 0.917 0.625 CB 1.620 49 residues pruned to eliminate duplicates Z: 38 23.964 2.070 0.532 0.446 0.892 0.486 CB 1.472 38 residues pruned to eliminate duplicates Z: 10 10.101 1.805 0.463 0.508 1.000 0.444 CB 1.265 7 residues pruned to eliminate duplicates Z: 6 5.619 1.808 0.523 0.530 1.000 0.600 CB 0.886 6 residues pruned to eliminate duplicates Z: 10 7.280 1.693 0.335 0.626 0.889 0.333 CB 1.074 10 residues pruned to eliminate duplicates Z: 17 9.026 1.781 0.328 0.427 0.938 0.312 CB 1.098 17 residues pruned to eliminate duplicates Z: 14 9.452 1.725 0.286 0.493 1.000 0.462 CB 1.189 13 residues pruned to eliminate duplicates Z: 6 4.927 1.765 0.263 0.300 1.000 0.800 CA 1.236 6 residues pruned to eliminate duplicates Z: 9 9.034 1.969 0.425 0.509 0.750 0.500 CA 1.505 9 residues pruned to eliminate duplicates Z: 12 8.526 1.793 0.317 0.498 0.909 0.818 CB 1.200 11 residues pruned to eliminate duplicates Z: 6 3.680 1.510 0.428 0.358 0.800 0.600 CB 1.113 Z: 6 2.513 1.470 1.095 0.282 0.600 0.400 CA 0.778 6 residues pruned to eliminate duplicates Z: 45 49.086 2.319 0.779 0.600 0.932 0.545 CB 1.749 45 residues pruned to eliminate duplicates Z: 45 47.415 2.290 0.687 0.602 0.955 0.636 CA 1.758 45 residues pruned to eliminate duplicates Z: 13 27.110 2.253 0.873 0.588 1.000 0.583 CB 1.705 13 residues pruned to eliminate duplicates Z: 11 19.163 2.123 0.666 0.768 0.900 0.500 CB 1.502 11 residues pruned to eliminate duplicates Z: 46 49.137 2.290 0.756 0.605 0.933 0.667 CA 1.766 46 residues pruned to eliminate duplicates Z: 50 48.347 2.244 0.746 0.566 0.959 0.571 CB 1.723 50 residues pruned to eliminate duplicates Z: 52 41.478 2.217 0.622 0.522 0.922 0.608 CB 1.714 52 residues pruned to eliminate duplicates Z: 46 46.790 2.289 0.647 0.591 0.978 0.667 CB 1.734 46 residues pruned to eliminate duplicates Z: 46 41.927 2.254 0.758 0.582 0.867 0.600 CB 1.682 46 residues pruned to eliminate duplicates Z: 48 43.046 2.240 0.678 0.560 0.915 0.553 CB 1.722 48 residues pruned to eliminate duplicates Z: 93 48.492 2.133 0.637 0.530 0.924 0.511 CB 1.521 96 residues pruned to eliminate duplicates Z: 6 6.688 1.643 1.118 0.476 1.000 0.800 CA 0.880 6 residues pruned to eliminate duplicates Z: 45 49.685 2.292 0.777 0.570 1.000 0.545 CB 1.719 45 residues pruned to eliminate duplicates Z: 45 48.358 2.315 0.771 0.590 0.932 0.545 CB 1.751 45 residues pruned to eliminate duplicates Z: 45 53.439 2.295 0.868 0.601 0.977 0.568 CB 1.747 45 residues pruned to eliminate duplicates Z: 36 38.100 2.224 0.707 0.564 0.943 0.600 CA 1.690 36 residues pruned to eliminate duplicates Z: 47 42.311 2.259 0.729 0.552 0.935 0.565 CB 1.624 47 residues pruned to eliminate duplicates Z: 45 46.715 2.290 0.719 0.587 0.955 0.591 CA 1.724 45 residues pruned to eliminate duplicates Z: 46 43.418 2.288 0.705 0.574 0.889 0.578 CA 1.737 46 residues pruned to eliminate duplicates Z: 47 43.676 2.259 0.764 0.539 0.913 0.522 CB 1.703 47 residues pruned to eliminate duplicates Z: 49 42.394 2.265 0.642 0.557 0.917 0.583 CB 1.698 63 residues pruned to eliminate duplicates Z: 14 29.654 2.260 0.885 0.796 0.923 0.769 CB 1.613 14 residues pruned to eliminate duplicates Z: 45 49.340 2.287 0.898 0.560 0.932 0.500 CB 1.736 45 residues pruned to eliminate duplicates Z: 27 22.372 2.204 0.399 0.473 0.923 0.577 CA 1.584 27 residues pruned to eliminate duplicates Z: 27 25.610 2.174 0.742 0.505 0.808 0.654 CA 1.633 27 residues pruned to eliminate duplicates Z: 45 54.725 2.310 0.875 0.590 0.977 0.636 CA 1.788 44 residues pruned to eliminate duplicates Z: 14 24.705 2.249 0.534 0.704 0.923 0.769 CA 1.787 14 residues pruned to eliminate duplicates Z: 46 48.097 2.277 0.743 0.584 0.933 0.644 CA 1.786 46 residues pruned to eliminate duplicates Z: 46 42.324 2.259 0.650 0.556 0.956 0.533 CA 1.678 46 residues pruned to eliminate duplicates Z: 28 30.114 2.210 0.668 0.555 0.852 0.593 CA 1.749 28 residues pruned to eliminate duplicates Z: 45 47.441 2.293 0.780 0.574 0.932 0.545 CB 1.751 45 residues pruned to eliminate duplicates Z: 26 27.704 2.282 0.682 0.544 0.920 0.560 CB 1.503 26 residues pruned to eliminate duplicates Z: 45 38.688 2.146 0.681 0.564 0.932 0.682 CB 1.632 45 residues pruned to eliminate duplicates Z: 38 39.780 2.189 0.765 0.558 0.919 0.568 CB 1.742 38 residues pruned to eliminate duplicates Z: 27 40.937 2.318 0.806 0.642 0.962 0.654 CA 1.746 27 residues pruned to eliminate duplicates Z: 46 44.206 2.288 0.684 0.570 0.933 0.556 CB 1.713 46 residues pruned to eliminate duplicates Z: 67 44.123 2.213 0.580 0.552 0.939 0.576 CB 1.571 67 residues pruned to eliminate duplicates Z: 45 45.456 2.309 0.718 0.565 0.932 0.591 CB 1.741 45 residues pruned to eliminate duplicates Z: 81 46.303 2.180 0.641 0.528 0.875 0.538 CB 1.609 81 residues pruned to eliminate duplicates Z: 40 19.902 2.005 0.538 0.483 0.821 0.462 CB 1.281 40 residues pruned to eliminate duplicates Z: 78 44.360 2.164 0.645 0.514 0.909 0.519 CB 1.539 78 residues pruned to eliminate duplicates Z: 35 25.140 2.062 0.601 0.509 0.941 0.412 CB 1.375 36 residues pruned to eliminate duplicates Z: 10 12.402 1.744 0.692 0.602 0.889 0.333 O 1.430 10 residues pruned to eliminate duplicates Z: 56 28.167 2.040 0.585 0.504 0.873 0.455 CB 1.341 56 residues pruned to eliminate duplicates Z: 19 12.296 2.099 0.322 0.473 0.889 0.389 CB 1.208 19 residues pruned to eliminate duplicates Z: 80 51.305 2.194 0.675 0.544 0.949 0.532 CB 1.585 80 residues pruned to eliminate duplicates Z: 7 9.044 1.853 0.596 0.834 0.667 0.667 CB 1.404 7 residues pruned to eliminate duplicates Z: 14 13.094 2.032 0.564 0.565 0.846 0.462 CB 1.267 14 residues pruned to eliminate duplicates Z: 34 21.879 2.019 0.611 0.497 0.848 0.394 CB 1.384 34 residues pruned to eliminate duplicates Z: 51 28.343 2.084 0.524 0.507 0.880 0.480 CB 1.424 51 residues pruned to eliminate duplicates Z: 80 55.303 2.190 0.840 0.538 0.962 0.494 CB 1.546 79 residues pruned to eliminate duplicates Z: 16 21.338 1.828 0.921 0.678 0.867 0.600 CB 1.537 16 residues pruned to eliminate duplicates Z: 12 28.124 1.988 1.126 0.749 1.000 0.545 CB 1.607 12 residues pruned to eliminate duplicates Z: 24 17.684 1.985 0.687 0.472 0.826 0.435 CB 1.372 24 residues pruned to eliminate duplicates Z: 54 35.140 2.048 0.799 0.521 0.887 0.434 CB 1.447 54 residues pruned to eliminate duplicates Z: 34 24.524 2.021 0.704 0.514 0.879 0.455 CB 1.391 34 residues pruned to eliminate duplicates Z: 24 22.870 2.010 0.936 0.477 0.870 0.478 CB 1.442 24 residues pruned to eliminate duplicates Z: 32 25.586 2.034 0.875 0.517 0.871 0.581 CB 1.361 32 residues pruned to eliminate duplicates Z: 34 23.109 2.016 0.790 0.498 0.818 0.485 CB 1.365 34 residues pruned to eliminate duplicates Z: 32 23.072 2.025 0.827 0.523 0.839 0.516 CB 1.305 32 residues pruned to eliminate duplicates Z: 33 28.170 2.093 0.939 0.415 0.938 0.438 CB 1.430 63 residues pruned to eliminate duplicates 363 residues left after pruning, divided into chains as follows: A: 6 B: 39 C: 7 D: 59 E: 15 F: 48 G: 20 H: 169 CC for partial structure against native data = 36.89 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.827, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.841, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.854, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.857, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.860, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.860, Connect. = 0.819 for dens.mod. cycle 9 = 0.300, Contrast = 0.858, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2107 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 487 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 28.132 2.155 0.748 0.760 0.933 0.667 CA 1.640 B: 13 32.456 2.416 0.683 0.726 0.917 0.667 N 2.050 15 residues pruned to eliminate duplicates C: 14 30.553 2.312 0.794 0.720 0.846 0.692 CB 1.979 14 residues pruned to eliminate duplicates D: 16 32.072 2.313 0.835 0.701 0.867 0.600 CB 1.875 13 residues pruned to eliminate duplicates E: 14 28.664 2.108 1.134 0.835 0.769 0.615 CB 1.721 F: 13 30.053 2.313 1.065 0.836 0.833 0.583 CB 1.631 14 residues pruned to eliminate duplicates G: 10 22.434 2.174 0.878 0.791 0.889 0.444 CA 1.596 H: 14 29.811 2.241 0.780 0.713 0.923 0.692 CB 1.850 14 residues pruned to eliminate duplicates I: 9 23.003 2.197 0.907 0.854 0.875 0.500 CA 1.638 9 residues pruned to eliminate duplicates J: 11 17.314 2.178 0.524 0.824 0.800 0.600 CB 1.558 K: 7 13.123 2.537 -0.155 0.913 1.000 1.000 CA 1.770 L: 18 28.340 2.442 0.365 0.839 1.000 0.588 CB 1.540 7 residues pruned to eliminate duplicates M: 12 35.058 2.289 1.122 0.860 1.000 0.909 CB 1.599 N: 15 13.927 2.245 0.562 0.719 0.786 0.500 CB 1.108 15 residues pruned to eliminate duplicates O: 19 22.868 2.254 0.129 0.853 0.944 0.833 CB 1.658 P: 13 27.587 2.274 0.927 0.838 0.917 0.500 CB 1.482 13 residues pruned to eliminate duplicates Q: 11 23.384 2.333 0.544 0.884 1.000 0.900 CB 1.483 11 residues pruned to eliminate duplicates R: 10 18.844 2.100 0.601 0.644 1.000 0.667 CA 1.634 S: 15 25.035 2.187 0.786 0.744 0.857 0.571 CB 1.606 14 residues pruned to eliminate duplicates T: 23 24.237 2.138 0.261 0.851 0.909 0.727 CA 1.560 23 residues pruned to eliminate duplicates U: 11 20.952 2.212 0.756 0.832 0.800 0.700 CB 1.600 11 residues pruned to eliminate duplicates V: 18 34.539 2.470 0.769 0.922 0.941 0.471 CB 1.432 18 residues pruned to eliminate duplicates W: 12 28.047 2.304 0.870 0.910 1.000 1.000 CB 1.392 12 residues pruned to eliminate duplicates X: 19 35.214 2.291 0.731 0.872 0.944 0.667 CB 1.615 19 residues pruned to eliminate duplicates Y: 12 18.290 2.373 0.339 0.683 0.818 0.636 CB 1.793 12 residues pruned to eliminate duplicates Z: 40 43.743 2.348 0.740 0.577 0.974 0.667 CB 1.633 13 residues pruned to eliminate duplicates Z: 8 8.836 1.802 0.205 0.680 0.857 0.429 CA 1.521 Z: 15 23.881 2.252 0.241 0.938 1.000 1.000 CA 1.589 15 residues pruned to eliminate duplicates Z: 18 33.885 2.439 0.704 0.867 1.000 0.765 CB 1.447 18 residues pruned to eliminate duplicates Z: 18 31.587 2.346 0.482 0.828 1.000 0.824 CB 1.659 17 residues pruned to eliminate duplicates Z: 41 37.705 2.333 0.582 0.562 0.975 0.725 CB 1.560 41 residues pruned to eliminate duplicates Z: 9 19.956 2.376 0.822 0.862 0.750 0.625 CA 1.595 8 residues pruned to eliminate duplicates Z: 34 44.344 2.411 0.932 0.535 0.879 0.606 CA 1.822 19 residues pruned to eliminate duplicates Z: 16 28.446 2.130 0.457 0.912 1.000 0.867 CA 1.676 16 residues pruned to eliminate duplicates Z: 11 25.783 2.223 0.653 0.838 1.000 0.700 CB 1.658 10 residues pruned to eliminate duplicates Z: 13 10.034 2.033 0.450 0.345 0.750 0.500 CB 1.551 13 residues pruned to eliminate duplicates Z: 20 36.133 2.242 0.705 0.870 0.947 0.632 CB 1.671 19 residues pruned to eliminate duplicates Z: 13 13.505 2.037 0.835 0.327 0.833 0.500 CB 1.514 9 residues pruned to eliminate duplicates Z: 11 20.179 2.112 0.930 0.693 0.900 0.400 CA 1.457 11 residues pruned to eliminate duplicates Z: 19 29.072 2.160 0.484 0.846 0.944 0.889 CA 1.682 19 residues pruned to eliminate duplicates Z: 19 21.367 2.124 0.534 0.717 0.833 0.500 CA 1.525 8 residues pruned to eliminate duplicates Z: 11 32.497 2.564 0.630 0.814 0.900 0.600 CB 2.079 11 residues pruned to eliminate duplicates Z: 9 22.260 2.366 0.651 0.849 1.000 0.625 CA 1.493 9 residues pruned to eliminate duplicates Z: 15 26.043 2.143 0.648 0.809 1.000 0.643 CB 1.505 15 residues pruned to eliminate duplicates Z: 12 24.576 2.253 0.894 0.848 0.909 0.909 CB 1.416 12 residues pruned to eliminate duplicates Z: 10 19.816 2.153 0.679 0.770 0.889 0.556 CA 1.618 10 residues pruned to eliminate duplicates Z: 19 36.967 2.313 0.684 0.870 1.000 0.833 CB 1.633 19 residues pruned to eliminate duplicates Z: 15 12.787 2.045 0.514 0.485 0.786 0.571 CB 1.427 15 residues pruned to eliminate duplicates Z: 12 11.977 2.053 0.415 0.347 0.909 0.545 CB 1.615 12 residues pruned to eliminate duplicates Z: 13 20.083 1.988 0.618 0.837 0.833 0.750 CB 1.618 Z: 8 16.495 2.407 0.642 0.734 0.714 0.571 CA 1.790 8 residues pruned to eliminate duplicates Z: 12 28.557 2.316 0.954 0.722 0.818 0.455 CB 1.904 12 residues pruned to eliminate duplicates Z: 9 20.804 2.323 0.841 0.871 0.875 0.750 CA 1.433 9 residues pruned to eliminate duplicates Z: 17 34.301 2.433 0.586 0.845 1.000 0.688 CB 1.652 18 residues pruned to eliminate duplicates Z: 41 38.040 2.326 0.639 0.567 0.975 0.700 CB 1.516 41 residues pruned to eliminate duplicates Z: 28 21.874 2.102 0.584 0.516 0.889 0.630 CB 1.401 12 residues pruned to eliminate duplicates Z: 17 27.257 2.166 1.029 0.772 0.688 0.312 CA 1.773 18 residues pruned to eliminate duplicates Z: 13 16.475 2.137 0.576 0.810 0.750 0.583 CB 1.437 13 residues pruned to eliminate duplicates Z: 20 38.252 2.286 0.779 0.865 1.000 0.632 CB 1.580 18 residues pruned to eliminate duplicates Z: 10 14.309 1.918 0.538 0.803 0.889 0.556 CB 1.395 Z: 11 15.007 2.081 0.563 0.710 0.800 0.400 CB 1.507 11 residues pruned to eliminate duplicates Z: 18 34.753 2.200 0.809 0.932 0.941 0.824 CB 1.572 18 residues pruned to eliminate duplicates Z: 10 20.903 2.222 0.781 0.786 0.889 0.556 CA 1.540 10 residues pruned to eliminate duplicates Z: 10 16.730 2.203 0.538 0.691 0.889 0.556 N 1.555 10 residues pruned to eliminate duplicates Z: 20 38.346 2.238 0.879 0.833 0.947 0.684 CB 1.656 20 residues pruned to eliminate duplicates Z: 9 18.469 2.296 0.748 0.855 1.000 0.625 CA 1.201 9 residues pruned to eliminate duplicates Z: 15 23.471 2.103 0.658 0.780 0.929 0.571 CB 1.513 15 residues pruned to eliminate duplicates Z: 71 44.506 2.187 0.697 0.611 0.871 0.629 CB 1.481 48 residues pruned to eliminate duplicates Z: 43 36.286 2.284 0.632 0.543 0.952 0.690 CB 1.512 43 residues pruned to eliminate duplicates Z: 9 21.030 2.293 0.869 0.801 1.000 0.625 CA 1.333 9 residues pruned to eliminate duplicates Z: 12 27.312 2.281 1.160 0.885 0.909 0.818 CB 1.328 12 residues pruned to eliminate duplicates Z: 18 27.915 2.261 0.333 0.869 1.000 0.824 CB 1.641 18 residues pruned to eliminate duplicates Z: 8 13.298 2.012 0.263 0.701 1.000 0.429 N 1.647 8 residues pruned to eliminate duplicates Z: 13 11.391 1.800 0.632 0.664 0.750 0.500 CB 1.283 13 residues pruned to eliminate duplicates Z: 37 45.413 2.367 0.816 0.559 0.889 0.694 CB 1.871 38 residues pruned to eliminate duplicates Z: 19 28.852 2.113 1.057 0.686 0.778 0.556 CA 1.696 19 residues pruned to eliminate duplicates Z: 42 21.817 2.075 0.485 0.454 0.854 0.561 CB 1.358 Z: 18 29.630 2.350 0.348 0.822 1.000 0.765 CA 1.716 18 residues pruned to eliminate duplicates Z: 9 13.410 2.152 0.159 0.880 1.000 1.000 CB 1.377 9 residues pruned to eliminate duplicates Z: 48 46.890 2.352 0.569 0.693 0.936 0.638 CB 1.660 52 residues pruned to eliminate duplicates Z: 7 9.039 1.975 0.555 0.750 0.833 0.333 CB 1.154 Z: 9 22.936 2.255 0.947 0.846 0.875 0.500 CA 1.569 9 residues pruned to eliminate duplicates Z: 19 30.333 2.098 0.739 0.743 0.944 0.611 CA 1.669 19 residues pruned to eliminate duplicates Z: 13 20.159 2.017 0.811 0.767 1.000 0.667 CB 1.257 13 residues pruned to eliminate duplicates Z: 48 47.482 2.275 0.677 0.586 0.957 0.553 CB 1.747 68 residues pruned to eliminate duplicates Z: 19 11.337 1.796 0.456 0.487 0.889 0.389 CB 1.165 Z: 13 32.710 2.348 0.731 0.814 1.000 0.917 CB 1.768 13 residues pruned to eliminate duplicates Z: 16 15.445 1.963 0.677 0.511 0.933 0.667 CB 1.284 Z: 11 14.931 1.765 0.670 0.812 0.800 0.600 N 1.527 8 residues pruned to eliminate duplicates Z: 45 52.926 2.331 0.830 0.593 0.977 0.682 CA 1.752 78 residues pruned to eliminate duplicates Z: 11 20.828 2.219 0.621 0.858 0.900 0.600 CA 1.498 Z: 8 11.682 1.634 0.741 0.638 1.000 0.571 O 1.364 7 residues pruned to eliminate duplicates Z: 12 22.421 2.283 0.716 0.818 0.909 0.818 CB 1.440 12 residues pruned to eliminate duplicates Z: 12 16.664 2.142 0.779 0.737 0.818 0.364 CB 1.302 Z: 11 17.233 1.911 0.736 0.736 0.900 0.500 CA 1.478 11 residues pruned to eliminate duplicates Z: 23 44.454 2.426 1.037 0.678 0.955 0.682 CB 1.706 23 residues pruned to eliminate duplicates Z: 38 26.303 2.105 0.592 0.495 0.919 0.486 CB 1.412 38 residues pruned to eliminate duplicates Z: 11 22.229 1.913 0.763 0.911 1.000 0.600 CA 1.477 11 residues pruned to eliminate duplicates Z: 10 20.201 2.087 0.909 0.846 0.889 0.667 CA 1.413 10 residues pruned to eliminate duplicates Z: 18 28.115 2.232 0.747 0.887 0.941 0.471 CB 1.339 Z: 10 15.208 2.008 0.610 0.849 0.889 0.556 CB 1.307 10 residues pruned to eliminate duplicates Z: 41 35.937 2.326 0.663 0.550 0.925 0.675 CB 1.513 41 residues pruned to eliminate duplicates Z: 6 4.964 1.793 0.537 0.470 0.800 0.600 CB 1.038 Z: 20 12.785 1.673 0.575 0.523 0.895 0.579 CB 1.217 Z: 12 27.294 2.200 1.018 0.869 1.000 0.727 CB 1.354 12 residues pruned to eliminate duplicates Z: 11 21.059 2.113 0.703 0.845 0.900 0.700 CB 1.529 11 residues pruned to eliminate duplicates Z: 12 22.820 2.123 0.859 0.855 1.000 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 19 21.943 2.114 0.210 0.863 1.000 0.778 CB 1.483 19 residues pruned to eliminate duplicates Z: 39 40.382 2.326 0.785 0.523 0.895 0.658 CB 1.723 39 residues pruned to eliminate duplicates Z: 42 37.979 2.305 0.652 0.568 0.976 0.756 CB 1.496 41 residues pruned to eliminate duplicates Z: 12 26.095 2.293 0.937 0.873 0.909 0.909 CB 1.419 12 residues pruned to eliminate duplicates Z: 13 16.011 2.028 0.670 0.824 0.833 0.500 CA 1.237 13 residues pruned to eliminate duplicates Z: 40 38.575 2.353 0.627 0.576 0.974 0.795 CB 1.539 41 residues pruned to eliminate duplicates Z: 13 19.984 2.196 0.415 0.749 0.917 0.917 CA 1.621 13 residues pruned to eliminate duplicates Z: 12 18.488 2.118 0.780 0.823 0.909 0.636 CA 1.230 11 residues pruned to eliminate duplicates Z: 13 15.397 2.040 0.450 0.765 0.750 0.333 CB 1.583 15 residues pruned to eliminate duplicates Z: 16 30.997 2.096 0.953 0.776 0.933 0.467 CA 1.642 16 residues pruned to eliminate duplicates Z: 19 42.045 2.340 0.881 0.907 0.944 0.444 CB 1.694 18 residues pruned to eliminate duplicates Z: 50 36.261 2.286 0.666 0.489 0.857 0.449 CB 1.604 50 residues pruned to eliminate duplicates Z: 19 24.769 2.321 0.215 0.869 0.889 0.722 CB 1.702 19 residues pruned to eliminate duplicates Z: 10 17.729 1.934 0.657 0.850 1.000 0.778 CB 1.366 10 residues pruned to eliminate duplicates Z: 12 29.072 2.325 0.688 0.860 1.000 0.909 CB 1.641 12 residues pruned to eliminate duplicates Z: 12 20.275 2.039 0.549 0.828 1.000 0.636 CB 1.457 12 residues pruned to eliminate duplicates Z: 10 17.399 2.056 0.336 0.885 1.000 0.889 CA 1.525 10 residues pruned to eliminate duplicates Z: 6 7.217 1.738 0.464 0.802 0.800 0.800 CA 1.218 6 residues pruned to eliminate duplicates Z: 54 36.579 2.176 0.693 0.513 0.830 0.604 CB 1.622 53 residues pruned to eliminate duplicates Z: 66 40.342 2.230 0.621 0.525 0.862 0.477 CB 1.567 66 residues pruned to eliminate duplicates Z: 11 17.011 1.867 0.544 0.920 1.000 1.000 CA 1.315 11 residues pruned to eliminate duplicates Z: 11 13.552 1.862 0.670 0.833 0.800 0.600 CA 1.292 11 residues pruned to eliminate duplicates Z: 14 31.832 2.380 0.480 0.786 1.000 0.692 CA 1.949 14 residues pruned to eliminate duplicates 6 1.795 1.537 -0.016 0.295 0.600 0.600 C 1.112 ? Z: 9 9.034 1.527 0.321 0.865 1.000 0.500 CA 1.160 Z: 10 19.172 2.025 0.547 0.900 1.000 0.778 CB 1.458 10 residues pruned to eliminate duplicates Z: 8 5.656 1.799 0.381 0.464 0.714 0.571 CA 1.250 7 residues pruned to eliminate duplicates Z: 40 33.604 2.257 0.603 0.560 0.949 0.692 CB 1.479 40 residues pruned to eliminate duplicates Z: 15 15.733 1.820 0.710 0.744 0.857 0.429 CB 1.267 15 residues pruned to eliminate duplicates Z: 12 30.610 2.311 0.908 0.875 1.000 0.909 CB 1.523 12 residues pruned to eliminate duplicates Z: 47 38.781 2.146 0.739 0.633 0.870 0.587 CB 1.556 31 residues pruned to eliminate duplicates Z: 32 16.824 1.990 0.523 0.401 0.774 0.452 CB 1.430 30 residues pruned to eliminate duplicates Z: 12 16.795 2.031 0.655 0.731 0.909 0.364 CB 1.346 12 residues pruned to eliminate duplicates Z: 26 35.116 2.405 0.735 0.588 0.880 0.560 CA 1.758 26 residues pruned to eliminate duplicates Z: 22 16.626 1.994 0.565 0.394 0.857 0.429 CB 1.516 22 residues pruned to eliminate duplicates Z: 10 18.318 2.089 0.656 0.850 1.000 0.667 CB 1.308 10 residues pruned to eliminate duplicates Z: 19 35.795 2.251 0.899 0.906 0.889 0.611 CB 1.579 19 residues pruned to eliminate duplicates Z: 11 20.091 1.943 0.747 0.894 0.900 0.700 CA 1.492 11 residues pruned to eliminate duplicates Z: 44 48.561 2.372 0.793 0.591 0.860 0.605 CA 1.856 45 residues pruned to eliminate duplicates Z: 39 39.308 2.358 0.676 0.555 0.947 0.684 CB 1.614 39 residues pruned to eliminate duplicates Z: 38 43.910 2.313 0.911 0.546 0.865 0.541 CB 1.806 38 residues pruned to eliminate duplicates Z: 7 20.794 2.491 1.046 0.826 0.667 0.500 CA 1.883 7 residues pruned to eliminate duplicates Z: 80 56.641 2.233 0.781 0.562 0.937 0.557 CB 1.612 81 residues pruned to eliminate duplicates Z: 11 20.442 2.024 0.685 0.790 0.900 0.400 CA 1.633 11 residues pruned to eliminate duplicates Z: 21 23.440 2.052 0.758 0.541 0.900 0.600 CB 1.551 21 residues pruned to eliminate duplicates Z: 15 14.344 1.984 0.535 0.536 0.929 0.714 CB 1.308 15 residues pruned to eliminate duplicates Z: 13 11.132 1.855 0.362 0.476 1.000 0.667 CB 1.303 Z: 47 48.034 2.317 0.775 0.594 0.913 0.630 CB 1.723 47 residues pruned to eliminate duplicates Z: 14 30.891 2.238 0.723 0.808 1.000 0.538 CB 1.698 14 residues pruned to eliminate duplicates Z: 12 23.322 2.007 0.782 0.760 1.000 0.636 CA 1.561 12 residues pruned to eliminate duplicates Z: 11 21.906 1.896 0.819 0.907 1.000 0.800 CA 1.427 11 residues pruned to eliminate duplicates Z: 11 21.857 1.974 0.842 0.886 1.000 0.700 CB 1.372 11 residues pruned to eliminate duplicates Z: 6 7.659 2.002 0.173 0.636 0.800 0.600 N 1.604 Z: 11 21.865 1.942 0.724 0.910 1.000 0.700 CA 1.466 11 residues pruned to eliminate duplicates Z: 13 11.602 2.059 0.552 0.774 0.583 0.500 CB 1.411 13 residues pruned to eliminate duplicates Z: 10 15.224 2.136 0.460 0.802 0.889 0.778 CB 1.406 10 residues pruned to eliminate duplicates Z: 61 45.463 2.172 0.773 0.624 0.917 0.533 CB 1.480 58 residues pruned to eliminate duplicates Z: 7 2.030 1.778 -0.360 0.479 0.667 0.500 CB 1.116 Z: 11 18.980 1.837 0.668 0.921 1.000 0.700 CB 1.379 11 residues pruned to eliminate duplicates Z: 34 22.205 2.040 0.577 0.560 0.970 0.515 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 21.569 2.164 1.144 0.845 1.000 0.625 CA 1.222 9 residues pruned to eliminate duplicates Z: 44 48.992 2.331 0.716 0.592 0.930 0.581 CB 1.838 44 residues pruned to eliminate duplicates Z: 6 7.513 1.778 0.761 0.599 0.800 0.600 CB 1.221 Z: 10 23.655 2.035 0.783 0.922 1.000 0.667 CA 1.529 10 residues pruned to eliminate duplicates Z: 12 13.953 1.721 0.783 0.871 1.000 0.818 CB 1.000 11 residues pruned to eliminate duplicates Z: 20 17.477 2.064 0.760 0.555 0.789 0.316 CB 1.325 17 residues pruned to eliminate duplicates Z: 12 11.360 1.807 0.287 0.671 0.909 0.727 CB 1.384 12 residues pruned to eliminate duplicates Z: 6 6.582 1.670 0.686 0.766 0.800 0.800 CB 1.032 6 residues pruned to eliminate duplicates Z: 42 58.188 2.433 1.003 0.708 0.951 0.610 CB 1.622 42 residues pruned to eliminate duplicates Z: 8 12.538 1.699 0.813 0.812 0.857 0.571 O 1.369 8 residues pruned to eliminate duplicates Z: 12 28.377 2.221 1.139 0.873 0.909 0.545 CB 1.442 12 residues pruned to eliminate duplicates Z: 8 11.862 1.918 0.317 0.853 1.000 0.571 CB 1.312 11 residues pruned to eliminate duplicates Z: 14 23.304 2.138 0.680 0.692 1.000 0.769 CB 1.511 14 residues pruned to eliminate duplicates Z: 11 14.524 1.826 0.528 0.854 0.900 0.800 CB 1.351 11 residues pruned to eliminate duplicates Z: 78 54.813 2.256 0.746 0.543 0.948 0.532 CB 1.603 78 residues pruned to eliminate duplicates Z: 11 16.713 2.162 0.602 0.876 0.900 0.800 CB 1.233 11 residues pruned to eliminate duplicates Z: 6 5.236 1.696 0.437 0.452 0.800 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 6 10.028 1.821 0.436 0.596 1.000 0.600 CA 1.565 6 residues pruned to eliminate duplicates Z: 80 57.266 2.225 0.751 0.558 0.962 0.532 CB 1.625 80 residues pruned to eliminate duplicates Z: 77 42.333 2.149 0.667 0.519 0.895 0.487 CB 1.487 77 residues pruned to eliminate duplicates Z: 17 18.325 2.155 0.750 0.600 0.750 0.438 CB 1.473 17 residues pruned to eliminate duplicates Z: 19 35.376 2.323 0.725 0.885 0.944 0.444 CB 1.591 19 residues pruned to eliminate duplicates Z: 8 4.886 1.820 -0.109 0.603 0.857 0.714 CB 1.205 Z: 32 45.607 2.430 0.874 0.608 0.903 0.645 CA 1.797 32 residues pruned to eliminate duplicates Z: 18 43.044 2.384 1.194 0.931 1.000 0.529 CB 1.395 18 residues pruned to eliminate duplicates Z: 6 12.196 2.093 0.334 0.805 1.000 0.800 CB 1.497 6 residues pruned to eliminate duplicates Z: 8 9.474 1.732 0.633 0.779 0.857 0.571 CB 1.154 8 residues pruned to eliminate duplicates Z: 12 15.570 2.068 0.490 0.801 0.909 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 11 15.129 1.874 0.566 0.794 0.900 0.700 CB 1.400 11 residues pruned to eliminate duplicates Z: 8 10.557 1.979 0.732 0.571 0.857 0.571 CB 1.268 Z: 10 17.727 2.185 0.587 0.455 1.000 0.667 N 1.785 10 residues pruned to eliminate duplicates Z: 10 11.021 1.788 0.413 0.792 0.778 0.444 O 1.448 10 residues pruned to eliminate duplicates Z: 6 11.111 1.913 0.307 0.854 1.000 1.000 O 1.468 Z: 25 11.732 2.027 0.475 0.418 0.792 0.500 CB 1.103 25 residues pruned to eliminate duplicates Z: 15 27.130 2.117 0.862 0.859 1.000 0.714 CA 1.353 15 residues pruned to eliminate duplicates Z: 12 3.340 1.828 0.081 0.316 0.909 0.545 CB 0.687 10 residues pruned to eliminate duplicates Z: 16 7.897 2.069 0.431 0.438 0.667 0.467 CB 1.102 16 residues pruned to eliminate duplicates Z: 11 17.540 1.870 0.473 0.910 1.000 0.600 CB 1.428 11 residues pruned to eliminate duplicates Z: 25 41.471 2.416 0.822 0.639 0.958 0.750 CB 1.762 25 residues pruned to eliminate duplicates Z: 12 38.769 2.409 1.133 0.922 1.000 0.636 CA 1.600 12 residues pruned to eliminate duplicates Z: 13 15.508 1.752 0.759 0.813 0.833 0.500 CB 1.328 13 residues pruned to eliminate duplicates Z: 15 9.745 1.773 0.443 0.470 0.929 0.571 CB 1.130 14 residues pruned to eliminate duplicates Z: 7 15.093 1.878 0.678 0.796 1.000 0.833 O 1.508 Z: 9 12.061 1.858 0.383 0.891 0.875 0.625 CB 1.363 9 residues pruned to eliminate duplicates Z: 46 33.457 2.164 0.659 0.518 0.867 0.578 CB 1.574 46 residues pruned to eliminate duplicates Z: 7 10.994 1.953 1.070 0.748 0.833 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 8 9.124 1.706 0.452 0.802 1.000 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 22 11.397 2.053 0.540 0.357 0.619 0.333 CB 1.483 22 residues pruned to eliminate duplicates Z: 7 13.715 1.882 0.422 0.807 1.000 0.833 O 1.600 7 residues pruned to eliminate duplicates Z: 19 30.437 2.276 0.588 0.894 0.944 0.667 CB 1.507 19 residues pruned to eliminate duplicates Z: 31 31.020 2.132 0.556 0.668 0.967 0.533 CB 1.512 31 residues pruned to eliminate duplicates Z: 20 16.246 2.115 0.485 0.449 0.947 0.526 CB 1.319 20 residues pruned to eliminate duplicates Z: 55 44.899 2.287 0.654 0.519 0.944 0.537 CB 1.678 55 residues pruned to eliminate duplicates Z: 7 4.988 1.747 0.712 0.255 0.833 0.500 O 1.082 Z: 6 11.179 1.883 0.587 0.847 0.800 0.600 CB 1.553 Z: 45 51.633 2.299 0.754 0.615 0.932 0.545 CB 1.859 45 residues pruned to eliminate duplicates Z: 8 6.114 1.733 0.323 0.713 0.714 0.286 CA 1.163 9 residues pruned to eliminate duplicates Z: 18 23.070 2.380 0.141 0.833 1.000 0.765 CB 1.546 18 residues pruned to eliminate duplicates Z: 6 6.929 1.518 0.708 0.798 0.800 0.800 O 1.150 6 residues pruned to eliminate duplicates Z: 17 27.964 2.343 0.553 0.820 1.000 0.688 CB 1.456 17 residues pruned to eliminate duplicates Z: 33 20.487 2.054 0.692 0.551 0.875 0.625 CB 1.133 33 residues pruned to eliminate duplicates Z: 9 18.736 2.306 0.872 0.778 1.000 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 45 52.419 2.296 0.863 0.594 0.977 0.591 CA 1.727 45 residues pruned to eliminate duplicates Z: 12 22.018 2.292 1.108 0.762 0.818 0.545 CB 1.331 12 residues pruned to eliminate duplicates Z: 8 11.567 1.719 0.683 0.576 1.000 0.714 CB 1.405 Z: 16 11.513 1.924 0.526 0.563 0.867 0.667 CB 1.099 16 residues pruned to eliminate duplicates Z: 8 4.902 1.486 0.492 0.624 1.000 0.714 CB 0.744 8 residues pruned to eliminate duplicates Z: 14 14.089 2.069 0.608 0.492 0.923 0.615 CB 1.284 14 residues pruned to eliminate duplicates Z: 13 17.772 2.016 0.720 0.778 0.917 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 18 30.692 2.301 0.836 0.846 0.941 0.353 CB 1.391 18 residues pruned to eliminate duplicates Z: 45 26.879 1.972 0.600 0.560 0.841 0.545 CB 1.442 45 residues pruned to eliminate duplicates Z: 12 19.157 2.008 0.551 0.811 1.000 0.545 CB 1.415 12 residues pruned to eliminate duplicates Z: 21 13.587 1.766 0.511 0.579 0.900 0.450 CB 1.172 18 residues pruned to eliminate duplicates Z: 26 35.511 2.402 0.804 0.610 0.800 0.680 CA 1.846 26 residues pruned to eliminate duplicates Z: 11 18.622 1.922 0.409 0.819 1.000 0.500 CA 1.649 11 residues pruned to eliminate duplicates Z: 39 36.714 2.335 0.606 0.530 0.947 0.605 CB 1.628 39 residues pruned to eliminate duplicates Z: 8 7.209 1.888 0.233 0.679 1.000 1.000 CB 0.992 8 residues pruned to eliminate duplicates Z: 10 6.300 1.539 0.909 0.503 0.889 0.667 CB 0.802 10 residues pruned to eliminate duplicates Z: 12 3.390 1.801 0.072 0.326 0.636 0.364 CB 1.007 4 residues pruned to eliminate duplicates Z: 8 9.084 1.524 0.405 0.875 1.000 1.000 CA 1.167 9 residues pruned to eliminate duplicates Z: 12 18.533 2.093 0.785 0.711 0.909 0.727 CA 1.359 12 residues pruned to eliminate duplicates Z: 9 7.218 1.658 0.139 0.526 1.000 0.250 O 1.316 8 residues pruned to eliminate duplicates Z: 24 12.198 1.980 0.482 0.409 0.870 0.522 CB 1.097 24 residues pruned to eliminate duplicates Z: 10 6.821 1.978 0.365 0.409 0.778 0.556 CA 1.191 10 residues pruned to eliminate duplicates 7 1.962 1.403 0.061 0.310 1.000 0.667 N 0.664 ? Z: 11 10.458 1.725 0.553 0.909 0.900 0.700 CB 0.973 11 residues pruned to eliminate duplicates Z: 11 17.012 1.866 0.743 0.905 1.000 0.800 CB 1.177 11 residues pruned to eliminate duplicates Z: 9 5.763 1.936 0.139 0.409 0.750 0.500 CB 1.356 9 residues pruned to eliminate duplicates Z: 12 8.817 1.692 0.548 0.454 0.818 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 49 51.409 2.293 0.706 0.574 0.979 0.625 CA 1.804 49 residues pruned to eliminate duplicates Z: 9 7.783 1.643 0.281 0.763 0.875 0.750 CB 1.183 9 residues pruned to eliminate duplicates Z: 34 51.176 2.329 0.872 0.728 0.970 0.606 CB 1.716 34 residues pruned to eliminate duplicates Z: 15 11.024 1.982 0.361 0.547 0.929 0.714 CB 1.124 15 residues pruned to eliminate duplicates Z: 15 12.920 2.014 0.546 0.567 0.929 0.786 CB 1.119 15 residues pruned to eliminate duplicates Z: 6 4.166 1.356 0.127 0.815 1.000 1.000 N 0.927 6 1.902 1.298 0.279 0.293 0.800 0.800 CB 0.808 ? Z: 8 16.694 2.021 0.311 0.906 1.000 1.000 CB 1.692 8 residues pruned to eliminate duplicates Z: 11 18.102 2.012 0.532 0.806 1.000 0.800 CB 1.422 11 residues pruned to eliminate duplicates Z: 24 17.394 2.066 0.548 0.514 0.870 0.696 CB 1.285 24 residues pruned to eliminate duplicates Z: 8 4.983 1.564 0.350 0.720 0.714 0.571 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 8.623 1.679 0.226 0.783 1.000 0.750 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 6.454 1.533 0.291 0.756 0.857 0.714 CB 1.145 8 residues pruned to eliminate duplicates Z: 10 8.943 1.608 0.389 0.839 0.889 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 11 15.501 1.983 0.532 0.805 1.000 0.600 CA 1.236 11 residues pruned to eliminate duplicates Z: 9 27.499 2.312 1.055 0.874 1.000 0.625 CA 1.489 9 residues pruned to eliminate duplicates Z: 28 33.419 2.373 0.649 0.511 0.889 0.556 CB 1.829 28 residues pruned to eliminate duplicates Z: 11 18.879 2.145 1.013 0.786 0.900 0.700 CB 1.195 12 residues pruned to eliminate duplicates Z: 12 17.596 1.764 0.826 0.928 1.000 0.909 CB 1.153 12 residues pruned to eliminate duplicates Z: 7 9.823 1.648 0.700 0.812 1.000 0.500 CB 1.091 7 residues pruned to eliminate duplicates Z: 10 14.228 1.742 0.352 0.895 1.000 0.889 O 1.444 10 residues pruned to eliminate duplicates Z: 10 9.937 1.647 0.251 0.832 1.000 0.778 CB 1.208 10 residues pruned to eliminate duplicates Z: 10 3.761 1.551 0.069 0.415 0.778 0.444 CB 1.063 Z: 27 25.852 2.235 0.735 0.579 0.846 0.769 CB 1.432 27 residues pruned to eliminate duplicates Z: 8 10.819 1.881 0.425 0.801 1.000 1.000 CB 1.173 8 residues pruned to eliminate duplicates Z: 6 9.933 1.953 0.493 0.837 0.800 0.600 CB 1.423 6 residues pruned to eliminate duplicates Z: 9 10.937 1.714 0.434 0.845 1.000 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 20 14.624 1.890 0.649 0.609 0.895 0.789 CB 1.086 20 residues pruned to eliminate duplicates Z: 11 20.448 2.090 0.640 0.833 0.900 0.600 CA 1.573 11 residues pruned to eliminate duplicates Z: 13 17.396 1.940 0.830 0.767 1.000 0.917 CB 1.117 13 residues pruned to eliminate duplicates Z: 10 3.129 1.974 0.109 0.321 0.778 0.556 CB 0.746 6 residues pruned to eliminate duplicates Z: 6 12.796 2.282 0.730 0.720 0.800 0.400 CA 1.485 6 residues pruned to eliminate duplicates Z: 6 4.244 1.618 0.120 0.671 0.800 0.600 CA 1.119 6 residues pruned to eliminate duplicates Z: 12 15.635 1.638 0.676 0.858 0.909 0.727 N 1.391 12 residues pruned to eliminate duplicates Z: 14 14.879 2.054 0.567 0.613 0.923 0.846 CB 1.248 14 residues pruned to eliminate duplicates Z: 9 5.986 1.629 0.208 0.797 0.625 0.500 CA 1.327 9 residues pruned to eliminate duplicates Z: 43 56.015 2.429 0.969 0.696 0.952 0.571 CB 1.587 43 residues pruned to eliminate duplicates Z: 8 6.772 1.846 0.173 0.697 0.857 0.286 CB 1.152 8 residues pruned to eliminate duplicates Z: 37 23.827 2.184 0.437 0.472 0.917 0.694 CB 1.420 37 residues pruned to eliminate duplicates Z: 22 18.484 2.028 0.652 0.562 0.905 0.429 CB 1.253 22 residues pruned to eliminate duplicates Z: 19 30.760 2.213 0.613 0.789 1.000 0.722 CB 1.575 19 residues pruned to eliminate duplicates Z: 10 9.921 1.637 0.257 0.770 1.000 0.667 CB 1.266 10 residues pruned to eliminate duplicates Z: 13 14.453 1.673 0.561 0.881 0.833 0.667 N 1.388 11 residues pruned to eliminate duplicates Z: 41 36.245 2.301 0.580 0.533 0.975 0.750 CB 1.564 41 residues pruned to eliminate duplicates Z: 41 46.236 2.349 0.805 0.608 0.900 0.550 CA 1.730 41 residues pruned to eliminate duplicates Z: 10 12.250 2.110 0.580 0.614 0.778 0.444 CA 1.413 10 residues pruned to eliminate duplicates Z: 32 41.893 2.457 0.616 0.573 0.903 0.581 CA 1.955 32 residues pruned to eliminate duplicates Z: 10 11.493 2.080 0.561 0.534 0.889 0.222 CB 1.284 10 residues pruned to eliminate duplicates Z: 11 12.924 2.158 0.371 0.741 0.900 0.400 CB 1.237 11 residues pruned to eliminate duplicates Z: 9 8.564 1.647 0.463 0.818 0.875 0.750 CB 1.089 9 residues pruned to eliminate duplicates Z: 7 2.905 1.650 0.186 0.332 0.833 0.667 CB 0.874 Z: 9 10.368 1.765 0.569 0.739 0.875 0.750 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 11.065 1.706 0.650 0.567 1.000 0.714 CB 1.392 8 residues pruned to eliminate duplicates Z: 15 8.385 1.740 0.286 0.326 1.000 0.500 CB 1.213 13 residues pruned to eliminate duplicates Z: 10 5.173 1.612 0.330 0.337 0.889 0.556 CB 1.081 6 residues pruned to eliminate duplicates Z: 8 9.332 1.751 0.344 0.795 0.857 0.571 CA 1.350 9 residues pruned to eliminate duplicates Z: 19 11.134 1.790 0.644 0.453 0.833 0.611 CB 1.122 19 residues pruned to eliminate duplicates 8 1.950 1.376 0.458 0.389 0.714 0.429 CB 0.579 ? Z: 11 17.096 1.836 0.809 0.911 1.000 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 8.851 1.911 0.471 0.665 1.000 0.800 CB 1.209 6 residues pruned to eliminate duplicates Z: 11 17.358 2.162 0.835 0.818 0.700 0.500 CB 1.499 11 residues pruned to eliminate duplicates Z: 9 16.427 2.232 0.750 0.539 0.875 0.500 CA 1.636 16 residues pruned to eliminate duplicates Z: 21 15.950 1.886 0.625 0.601 0.950 0.750 CB 1.113 21 residues pruned to eliminate duplicates Z: 38 46.770 2.322 0.921 0.669 0.865 0.649 CB 1.705 45 residues pruned to eliminate duplicates Z: 10 17.448 1.891 0.842 0.888 1.000 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 27 28.823 2.239 0.745 0.588 0.808 0.692 CA 1.647 27 residues pruned to eliminate duplicates Z: 7 15.227 1.914 0.514 0.880 1.000 0.833 N 1.554 7 residues pruned to eliminate duplicates Z: 18 33.688 2.437 0.670 0.919 0.941 0.824 CB 1.503 18 residues pruned to eliminate duplicates Z: 9 8.767 1.893 0.397 0.478 1.000 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 19 10.589 1.870 0.482 0.525 0.778 0.389 CB 1.130 19 residues pruned to eliminate duplicates Z: 7 3.786 2.026 0.020 0.358 0.833 0.500 CB 1.046 7 residues pruned to eliminate duplicates Z: 41 44.929 2.334 0.752 0.589 0.925 0.500 CA 1.724 41 residues pruned to eliminate duplicates Z: 8 7.287 1.613 0.542 0.460 0.857 0.714 CA 1.346 8 residues pruned to eliminate duplicates Z: 8 5.018 1.649 -0.004 0.506 0.857 0.714 CB 1.340 6 residues pruned to eliminate duplicates Z: 32 24.381 1.912 0.708 0.524 0.935 0.452 CB 1.400 47 residues pruned to eliminate duplicates Z: 16 12.816 2.048 0.543 0.630 0.800 0.400 CB 1.159 16 residues pruned to eliminate duplicates Z: 18 22.577 2.106 0.693 0.527 0.882 0.588 CB 1.695 18 residues pruned to eliminate duplicates Z: 14 30.218 2.049 0.862 0.905 1.000 0.692 CB 1.563 14 residues pruned to eliminate duplicates Z: 29 29.740 2.230 0.546 0.588 0.893 0.714 CA 1.677 29 residues pruned to eliminate duplicates Z: 32 38.676 2.375 0.668 0.590 0.935 0.710 CB 1.719 32 residues pruned to eliminate duplicates Z: 8 7.714 1.628 0.449 0.457 1.000 0.714 CA 1.292 Z: 10 7.265 1.857 0.191 0.847 0.889 0.778 CB 0.915 10 residues pruned to eliminate duplicates Z: 11 14.607 1.840 0.678 0.890 1.000 0.700 CB 1.077 11 residues pruned to eliminate duplicates Z: 18 14.362 1.929 0.707 0.532 0.824 0.529 CB 1.245 18 residues pruned to eliminate duplicates Z: 8 7.575 1.833 0.828 0.416 0.714 0.429 CB 1.306 8 residues pruned to eliminate duplicates Z: 45 51.409 2.330 0.720 0.618 0.977 0.636 CA 1.770 45 residues pruned to eliminate duplicates Z: 9 6.057 1.597 0.289 0.510 0.875 0.500 CA 1.177 9 residues pruned to eliminate duplicates Z: 9 10.063 1.795 0.619 0.481 1.000 0.625 CA 1.248 9 residues pruned to eliminate duplicates Z: 41 38.006 2.206 0.740 0.521 0.875 0.550 CB 1.752 41 residues pruned to eliminate duplicates Z: 9 7.718 1.616 0.289 0.727 0.875 0.875 CA 1.220 9 residues pruned to eliminate duplicates Z: 15 8.677 1.974 0.212 0.451 0.929 0.571 CB 1.098 15 residues pruned to eliminate duplicates Z: 80 53.688 2.228 0.755 0.535 0.937 0.506 CB 1.594 80 residues pruned to eliminate duplicates Z: 11 14.605 1.741 0.718 0.844 1.000 0.800 CA 1.149 11 residues pruned to eliminate duplicates Z: 49 39.648 2.222 0.603 0.639 0.938 0.562 CB 1.505 49 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 9.817 1.920 0.402 0.621 1.000 0.800 O 1.455 10 residues pruned to eliminate duplicates Z: 6 5.171 1.646 0.544 0.281 0.800 0.600 CA 1.457 Z: 12 26.781 2.246 0.875 0.859 1.000 0.818 CB 1.411 12 residues pruned to eliminate duplicates Z: 13 26.490 2.195 0.788 0.856 1.000 0.833 CA 1.437 13 residues pruned to eliminate duplicates Z: 41 37.002 2.346 0.639 0.542 0.925 0.700 CB 1.578 41 residues pruned to eliminate duplicates Z: 41 39.077 2.328 0.735 0.561 0.950 0.750 CB 1.518 41 residues pruned to eliminate duplicates Z: 41 37.802 2.318 0.684 0.582 0.950 0.675 CB 1.490 40 residues pruned to eliminate duplicates Z: 13 25.239 2.237 0.987 0.729 0.833 0.667 CA 1.600 14 residues pruned to eliminate duplicates Z: 13 28.955 2.248 0.879 0.821 0.917 0.667 CB 1.634 13 residues pruned to eliminate duplicates Z: 12 31.769 2.317 0.979 0.853 1.000 0.818 CB 1.544 12 residues pruned to eliminate duplicates Z: 14 28.021 2.147 1.057 0.777 1.000 0.769 CB 1.378 14 residues pruned to eliminate duplicates Z: 40 41.028 2.369 0.681 0.571 0.974 0.667 CB 1.581 40 residues pruned to eliminate duplicates Z: 41 40.984 2.364 0.661 0.577 0.975 0.750 CB 1.572 41 residues pruned to eliminate duplicates Z: 42 35.706 2.321 0.609 0.553 0.951 0.683 CB 1.491 42 residues pruned to eliminate duplicates Z: 41 35.610 2.311 0.583 0.566 0.975 0.725 CB 1.481 41 residues pruned to eliminate duplicates Z: 7 3.034 1.593 0.192 0.404 0.833 0.667 CA 0.866 7 residues pruned to eliminate duplicates Z: 41 38.390 2.332 0.621 0.550 0.975 0.725 CB 1.568 41 residues pruned to eliminate duplicates Z: 6 10.229 2.032 1.227 0.346 1.000 0.400 CA 1.195 6 residues pruned to eliminate duplicates Z: 39 42.923 2.396 0.669 0.595 0.947 0.816 CB 1.679 39 residues pruned to eliminate duplicates Z: 41 36.388 2.336 0.535 0.572 0.975 0.700 CB 1.536 41 residues pruned to eliminate duplicates Z: 8 6.449 1.687 0.469 0.434 0.857 0.714 CA 1.229 8 residues pruned to eliminate duplicates Z: 29 38.418 2.359 0.595 0.574 1.000 0.714 CB 1.796 29 residues pruned to eliminate duplicates Z: 7 4.506 1.616 0.242 0.343 0.833 0.500 C 1.304 7 residues pruned to eliminate duplicates Z: 41 33.700 2.325 0.606 0.534 0.925 0.700 CB 1.492 41 residues pruned to eliminate duplicates Z: 39 40.938 2.370 0.722 0.557 0.947 0.658 CB 1.626 39 residues pruned to eliminate duplicates Z: 26 25.294 2.331 0.589 0.492 0.920 0.760 CB 1.496 26 residues pruned to eliminate duplicates Z: 41 40.026 2.350 0.616 0.578 0.975 0.800 CB 1.586 41 residues pruned to eliminate duplicates Z: 40 39.874 2.329 0.729 0.548 0.974 0.718 CB 1.553 40 residues pruned to eliminate duplicates Z: 39 41.160 2.380 0.620 0.564 0.974 0.763 CB 1.671 39 residues pruned to eliminate duplicates Z: 42 33.558 2.304 0.556 0.560 0.902 0.707 CB 1.527 42 residues pruned to eliminate duplicates Z: 39 41.988 2.379 0.682 0.578 0.974 0.763 CB 1.621 39 residues pruned to eliminate duplicates Z: 40 39.502 2.356 0.667 0.565 0.974 0.667 CB 1.552 40 residues pruned to eliminate duplicates Z: 7 8.607 2.126 0.715 0.566 0.833 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 6 12.697 1.849 0.488 0.800 1.000 0.800 O 1.588 Z: 6 8.642 1.988 0.388 0.640 1.000 0.400 CB 1.229 6 residues pruned to eliminate duplicates Z: 32 25.578 1.904 0.767 0.545 0.903 0.581 CB 1.446 38 residues pruned to eliminate duplicates Z: 19 24.649 2.118 0.701 0.579 1.000 0.778 CB 1.495 19 residues pruned to eliminate duplicates Z: 60 44.350 2.228 0.530 0.650 0.932 0.576 CB 1.579 60 residues pruned to eliminate duplicates Z: 18 21.242 2.181 0.578 0.571 0.941 0.706 CB 1.485 17 residues pruned to eliminate duplicates Z: 13 20.096 1.996 0.773 0.874 1.000 0.667 CB 1.193 13 residues pruned to eliminate duplicates Z: 61 42.656 2.193 0.626 0.618 0.900 0.533 CB 1.534 61 residues pruned to eliminate duplicates Z: 71 45.608 2.185 0.623 0.608 0.914 0.557 CB 1.518 130 residues pruned to eliminate duplicates Z: 19 19.154 2.110 0.432 0.545 0.944 0.389 CB 1.515 Z: 12 20.545 2.090 0.970 0.830 0.909 0.818 CB 1.244 12 residues pruned to eliminate duplicates Z: 18 22.128 2.202 0.614 0.586 0.941 0.647 CB 1.478 19 residues pruned to eliminate duplicates Z: 12 24.787 2.126 0.965 0.798 1.000 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 61 42.315 2.197 0.580 0.616 0.900 0.550 CB 1.567 19 residues pruned to eliminate duplicates Z: 17 24.283 2.173 0.633 0.689 0.938 0.562 CB 1.535 17 residues pruned to eliminate duplicates Z: 76 39.215 2.103 0.562 0.556 0.893 0.600 CB 1.461 136 residues pruned to eliminate duplicates Z: 18 25.856 2.204 0.789 0.546 1.000 0.588 CB 1.520 Z: 6 6.270 2.020 0.281 0.327 1.000 1.000 CB 1.310 4 residues pruned to eliminate duplicates Z: 13 26.870 2.242 0.819 0.788 0.917 0.667 CB 1.611 Z: 12 25.804 2.282 0.701 0.774 1.000 0.727 CA 1.573 12 residues pruned to eliminate duplicates Z: 38 45.882 2.293 0.798 0.736 0.919 0.595 CB 1.611 13 residues pruned to eliminate duplicates Z: 13 15.917 1.837 0.779 0.802 0.917 0.500 CA 1.177 13 residues pruned to eliminate duplicates Z: 42 38.805 2.195 0.635 0.683 0.902 0.537 CB 1.582 39 residues pruned to eliminate duplicates Z: 11 24.759 2.217 1.048 0.849 1.000 0.500 CA 1.278 11 residues pruned to eliminate duplicates Z: 41 41.694 2.228 0.677 0.723 0.925 0.625 CB 1.560 41 residues pruned to eliminate duplicates Z: 42 45.543 2.221 0.842 0.685 0.951 0.659 CB 1.543 41 residues pruned to eliminate duplicates Z: 12 17.906 2.074 0.896 0.824 0.909 0.455 CA 1.141 12 residues pruned to eliminate duplicates Z: 62 47.843 2.192 0.729 0.626 0.918 0.590 CB 1.564 65 residues pruned to eliminate duplicates Z: 15 23.175 2.118 0.849 0.710 0.929 0.429 CA 1.407 15 residues pruned to eliminate duplicates Z: 41 46.698 2.226 0.852 0.705 0.925 0.550 CB 1.606 40 residues pruned to eliminate duplicates Z: 21 32.741 2.212 0.595 0.805 0.950 0.650 CB 1.675 21 residues pruned to eliminate duplicates Z: 40 46.372 2.258 0.747 0.723 0.974 0.641 CB 1.580 40 residues pruned to eliminate duplicates Z: 41 42.003 2.235 0.786 0.693 0.900 0.550 CB 1.550 41 residues pruned to eliminate duplicates Z: 41 40.716 2.218 0.686 0.695 0.925 0.675 CB 1.558 41 residues pruned to eliminate duplicates Z: 42 44.157 2.222 0.872 0.694 0.878 0.537 CB 1.581 42 residues pruned to eliminate duplicates Z: 42 41.819 2.208 0.735 0.686 0.927 0.585 CB 1.551 42 residues pruned to eliminate duplicates Z: 59 50.786 2.244 0.812 0.645 0.931 0.638 CB 1.538 59 residues pruned to eliminate duplicates Z: 18 31.827 2.338 0.495 0.896 1.000 0.824 CB 1.582 18 residues pruned to eliminate duplicates Z: 42 40.173 2.194 0.636 0.690 0.902 0.659 CB 1.627 42 residues pruned to eliminate duplicates Z: 47 37.217 2.091 0.753 0.621 0.935 0.565 CB 1.428 47 residues pruned to eliminate duplicates Z: 41 46.018 2.257 0.811 0.714 0.950 0.675 CB 1.543 41 residues pruned to eliminate duplicates Z: 42 44.737 2.240 0.846 0.678 0.927 0.561 CB 1.547 42 residues pruned to eliminate duplicates Z: 50 40.602 2.082 0.709 0.625 0.959 0.531 CB 1.511 50 residues pruned to eliminate duplicates Z: 41 45.966 2.248 0.857 0.706 0.925 0.600 CB 1.562 41 residues pruned to eliminate duplicates Z: 42 43.042 2.219 0.871 0.684 0.902 0.585 CB 1.514 42 residues pruned to eliminate duplicates Z: 60 50.127 2.214 0.789 0.651 0.915 0.610 CB 1.564 60 residues pruned to eliminate duplicates Z: 19 48.712 2.323 1.015 0.920 1.000 0.611 CB 1.727 19 residues pruned to eliminate duplicates Z: 42 43.574 2.233 0.914 0.675 0.927 0.463 CB 1.461 42 residues pruned to eliminate duplicates Z: 41 48.775 2.243 0.922 0.700 0.950 0.500 CB 1.570 41 residues pruned to eliminate duplicates Z: 42 47.643 2.249 0.877 0.691 0.951 0.488 CB 1.556 42 residues pruned to eliminate duplicates Z: 62 45.995 2.170 0.875 0.608 0.885 0.492 CB 1.475 62 residues pruned to eliminate duplicates Z: 41 44.996 2.245 0.860 0.710 0.925 0.650 CB 1.522 41 residues pruned to eliminate duplicates Z: 47 39.958 2.128 0.775 0.622 0.957 0.457 CB 1.453 47 residues pruned to eliminate duplicates Z: 41 45.850 2.238 0.882 0.683 0.925 0.550 CB 1.574 41 residues pruned to eliminate duplicates Z: 40 50.175 2.278 0.928 0.722 0.949 0.590 CB 1.578 41 residues pruned to eliminate duplicates Z: 7 4.580 1.751 0.354 0.401 0.833 0.833 CA 1.051 7 residues pruned to eliminate duplicates Z: 15 10.712 2.020 0.371 0.512 0.929 0.714 CB 1.100 15 residues pruned to eliminate duplicates Z: 15 11.097 1.961 0.350 0.464 0.929 0.500 CB 1.252 15 residues pruned to eliminate duplicates Z: 14 13.262 2.077 0.448 0.540 0.923 0.615 CB 1.274 14 residues pruned to eliminate duplicates Z: 15 13.953 2.016 0.718 0.562 0.929 0.786 CB 1.093 15 residues pruned to eliminate duplicates Z: 14 12.858 2.075 0.461 0.536 0.923 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 16 13.188 2.002 0.524 0.527 0.933 0.800 CB 1.165 16 residues pruned to eliminate duplicates Z: 12 7.804 1.897 0.480 0.454 0.909 0.636 CB 0.966 12 residues pruned to eliminate duplicates Z: 51 47.861 2.318 0.755 0.665 0.920 0.600 CB 1.552 51 residues pruned to eliminate duplicates Z: 49 54.830 2.386 0.781 0.692 0.938 0.562 CB 1.667 49 residues pruned to eliminate duplicates Z: 11 13.412 1.959 0.840 0.659 0.700 0.400 CB 1.451 11 residues pruned to eliminate duplicates Z: 49 55.673 2.390 0.833 0.690 0.938 0.646 CB 1.644 49 residues pruned to eliminate duplicates Z: 47 41.652 2.294 0.790 0.602 0.848 0.565 CB 1.602 47 residues pruned to eliminate duplicates Z: 49 51.068 2.384 0.763 0.674 0.896 0.646 CB 1.668 49 residues pruned to eliminate duplicates Z: 50 47.144 2.360 0.694 0.648 0.918 0.673 CB 1.598 50 residues pruned to eliminate duplicates Z: 50 55.502 2.359 0.835 0.669 0.939 0.673 CB 1.669 50 residues pruned to eliminate duplicates Z: 48 57.742 2.402 0.806 0.701 0.979 0.681 CB 1.652 48 residues pruned to eliminate duplicates Z: 50 47.306 2.309 0.743 0.661 0.918 0.531 CB 1.576 50 residues pruned to eliminate duplicates Z: 47 57.518 2.423 0.787 0.693 1.000 0.609 CB 1.642 47 residues pruned to eliminate duplicates Z: 49 49.177 2.361 0.741 0.664 0.896 0.604 CB 1.655 49 residues pruned to eliminate duplicates Z: 49 48.240 2.389 0.712 0.666 0.896 0.667 CB 1.631 49 residues pruned to eliminate duplicates Z: 51 56.314 2.339 0.867 0.677 0.940 0.580 CB 1.647 51 residues pruned to eliminate duplicates Z: 48 58.600 2.416 0.807 0.697 0.957 0.553 CB 1.709 48 residues pruned to eliminate duplicates Z: 49 60.653 2.373 0.941 0.693 0.958 0.688 CB 1.663 49 residues pruned to eliminate duplicates Z: 13 39.787 2.333 1.178 0.861 1.000 0.583 CA 1.660 13 residues pruned to eliminate duplicates Z: 41 51.579 2.391 0.785 0.691 0.925 0.525 CB 1.734 41 residues pruned to eliminate duplicates Z: 49 53.115 2.368 0.732 0.668 0.958 0.625 CB 1.670 49 residues pruned to eliminate duplicates Z: 50 51.664 2.366 0.774 0.664 0.918 0.714 CB 1.645 50 residues pruned to eliminate duplicates Z: 50 52.137 2.373 0.748 0.663 0.918 0.612 CB 1.681 50 residues pruned to eliminate duplicates Z: 48 53.885 2.407 0.679 0.706 0.957 0.681 CB 1.685 48 residues pruned to eliminate duplicates Z: 49 48.764 2.344 0.775 0.671 0.917 0.542 CB 1.575 49 residues pruned to eliminate duplicates Z: 42 51.634 2.376 0.838 0.672 0.927 0.585 CB 1.699 42 residues pruned to eliminate duplicates Z: 49 58.004 2.389 0.830 0.695 0.938 0.688 CB 1.709 49 residues pruned to eliminate duplicates Z: 48 59.847 2.401 0.858 0.701 0.979 0.660 CB 1.665 48 residues pruned to eliminate duplicates Z: 49 57.403 2.386 0.813 0.690 0.958 0.667 CB 1.679 49 residues pruned to eliminate duplicates Z: 50 50.587 2.362 0.826 0.659 0.878 0.673 CB 1.647 50 residues pruned to eliminate duplicates Z: 61 56.593 2.314 0.771 0.650 0.950 0.550 CB 1.631 89 residues pruned to eliminate duplicates Z: 19 32.595 2.353 0.707 0.792 0.944 0.389 CB 1.568 19 residues pruned to eliminate duplicates Z: 49 57.599 2.389 0.908 0.689 0.938 0.542 CB 1.636 49 residues pruned to eliminate duplicates Z: 57 53.580 2.307 0.862 0.612 0.911 0.625 CB 1.646 57 residues pruned to eliminate duplicates Z: 48 57.553 2.410 0.855 0.689 0.936 0.617 CB 1.687 48 residues pruned to eliminate duplicates Z: 50 58.024 2.360 0.898 0.686 0.939 0.612 CB 1.662 50 residues pruned to eliminate duplicates Z: 51 54.507 2.338 0.908 0.659 0.920 0.600 CB 1.621 51 residues pruned to eliminate duplicates Z: 48 59.617 2.398 0.979 0.685 0.936 0.638 CB 1.651 48 residues pruned to eliminate duplicates Z: 50 56.174 2.364 0.896 0.672 0.939 0.612 CB 1.627 50 residues pruned to eliminate duplicates Z: 49 60.432 2.380 0.989 0.679 0.958 0.688 CB 1.631 47 residues pruned to eliminate duplicates Z: 24 43.564 2.361 0.805 0.823 0.957 0.522 CB 1.685 24 residues pruned to eliminate duplicates Z: 48 59.056 2.402 0.938 0.692 0.936 0.532 CB 1.659 48 residues pruned to eliminate duplicates Z: 50 55.160 2.345 0.902 0.673 0.918 0.510 CB 1.639 50 residues pruned to eliminate duplicates Z: 51 53.354 2.317 0.943 0.671 0.900 0.540 CB 1.591 51 residues pruned to eliminate duplicates Z: 50 51.301 2.356 0.856 0.667 0.898 0.612 CB 1.599 50 residues pruned to eliminate duplicates Z: 49 54.351 2.382 0.846 0.670 0.917 0.604 CB 1.664 49 residues pruned to eliminate duplicates Z: 51 56.143 2.327 0.933 0.671 0.940 0.520 CB 1.603 51 residues pruned to eliminate duplicates Z: 49 58.777 2.377 0.922 0.688 0.938 0.604 CB 1.667 49 residues pruned to eliminate duplicates Z: 19 13.442 1.933 0.585 0.575 0.778 0.278 CB 1.237 20 residues pruned to eliminate duplicates Z: 12 6.192 1.568 0.336 0.576 0.818 0.636 CB 1.013 5 residues pruned to eliminate duplicates Z: 11 12.784 1.809 0.579 0.707 0.900 0.600 CA 1.303 11 residues pruned to eliminate duplicates Z: 10 7.643 1.841 0.577 0.530 0.889 0.333 CB 0.959 10 residues pruned to eliminate duplicates Z: 17 11.938 1.957 0.467 0.569 0.812 0.375 CB 1.197 17 residues pruned to eliminate duplicates Z: 19 10.706 1.896 0.363 0.492 0.889 0.444 CB 1.108 19 residues pruned to eliminate duplicates Z: 19 14.609 1.948 0.587 0.530 0.889 0.333 CB 1.216 19 residues pruned to eliminate duplicates Z: 7 9.100 1.754 0.546 0.741 0.833 0.500 CB 1.324 7 residues pruned to eliminate duplicates Z: 10 12.133 1.925 0.394 0.722 0.889 0.444 CB 1.387 10 residues pruned to eliminate duplicates Z: 16 13.644 2.010 0.547 0.609 0.867 0.533 CB 1.178 16 residues pruned to eliminate duplicates Z: 79 52.807 2.227 0.698 0.559 0.923 0.500 CB 1.617 79 residues pruned to eliminate duplicates Z: 45 52.508 2.340 0.662 0.610 1.000 0.591 CA 1.833 45 residues pruned to eliminate duplicates Z: 48 46.716 2.265 0.782 0.540 0.915 0.511 CB 1.774 48 residues pruned to eliminate duplicates Z: 49 47.215 2.286 0.755 0.580 0.875 0.604 CB 1.797 49 residues pruned to eliminate duplicates Z: 46 49.598 2.328 0.671 0.560 0.978 0.556 CA 1.833 46 residues pruned to eliminate duplicates Z: 48 50.690 2.287 0.855 0.562 0.936 0.511 CB 1.752 48 residues pruned to eliminate duplicates Z: 42 48.834 2.328 0.857 0.565 0.951 0.463 CB 1.742 42 residues pruned to eliminate duplicates Z: 47 51.087 2.323 0.772 0.588 0.957 0.522 CB 1.760 47 residues pruned to eliminate duplicates Z: 46 48.794 2.313 0.762 0.597 0.933 0.644 CB 1.743 46 residues pruned to eliminate duplicates Z: 47 46.753 2.310 0.717 0.576 0.913 0.500 CB 1.768 47 residues pruned to eliminate duplicates Z: 45 51.408 2.303 0.699 0.599 0.977 0.659 CA 1.845 45 residues pruned to eliminate duplicates Z: 46 53.861 2.331 0.802 0.594 0.956 0.622 CB 1.829 46 residues pruned to eliminate duplicates Z: 46 52.199 2.345 0.789 0.584 0.933 0.578 CB 1.834 46 residues pruned to eliminate duplicates Z: 50 46.869 2.284 0.714 0.553 0.898 0.510 CB 1.808 50 residues pruned to eliminate duplicates Z: 68 45.722 2.271 0.652 0.543 0.881 0.552 CB 1.622 68 residues pruned to eliminate duplicates Z: 45 52.186 2.353 0.807 0.584 0.932 0.636 CA 1.832 45 residues pruned to eliminate duplicates Z: 80 55.162 2.233 0.770 0.550 0.924 0.544 CB 1.617 80 residues pruned to eliminate duplicates Z: 80 49.140 2.228 0.755 0.540 0.873 0.519 CB 1.557 80 residues pruned to eliminate duplicates Z: 46 49.502 2.331 0.840 0.577 0.911 0.578 CB 1.753 46 residues pruned to eliminate duplicates Z: 45 49.710 2.326 0.779 0.566 0.932 0.614 CB 1.823 45 residues pruned to eliminate duplicates Z: 47 50.793 2.317 0.870 0.578 0.935 0.587 CB 1.714 47 residues pruned to eliminate duplicates Z: 45 51.296 2.325 0.892 0.581 0.909 0.614 CA 1.789 45 residues pruned to eliminate duplicates Z: 46 50.245 2.327 0.804 0.570 0.911 0.533 CB 1.831 46 residues pruned to eliminate duplicates Z: 46 52.623 2.314 0.820 0.564 0.956 0.533 CA 1.833 46 residues pruned to eliminate duplicates Z: 26 34.538 2.271 0.755 0.551 0.960 0.600 CB 1.718 26 residues pruned to eliminate duplicates Z: 46 53.622 2.339 0.815 0.583 1.000 0.644 CB 1.738 46 residues pruned to eliminate duplicates Z: 46 55.281 2.345 0.843 0.600 0.978 0.556 CB 1.774 46 residues pruned to eliminate duplicates Z: 47 50.208 2.316 0.841 0.576 0.913 0.522 CB 1.766 47 residues pruned to eliminate duplicates Z: 51 48.232 2.278 0.747 0.546 0.900 0.520 CA 1.821 51 residues pruned to eliminate duplicates Z: 46 49.295 2.333 0.727 0.570 0.956 0.467 CA 1.783 46 residues pruned to eliminate duplicates Z: 53 44.322 2.229 0.811 0.537 0.885 0.558 CB 1.661 53 residues pruned to eliminate duplicates Z: 46 54.698 2.350 0.854 0.581 0.956 0.578 CB 1.812 46 residues pruned to eliminate duplicates Z: 26 29.168 2.196 0.706 0.525 0.920 0.640 CA 1.650 26 residues pruned to eliminate duplicates Z: 46 54.771 2.338 0.864 0.591 0.956 0.533 CA 1.796 46 residues pruned to eliminate duplicates Z: 47 43.894 2.307 0.713 0.567 0.891 0.565 CB 1.722 47 residues pruned to eliminate duplicates Z: 47 46.519 2.296 0.828 0.572 0.891 0.543 CB 1.710 47 residues pruned to eliminate duplicates Z: 46 52.821 2.317 0.938 0.597 0.933 0.578 CB 1.713 46 residues pruned to eliminate duplicates Z: 84 49.492 2.212 0.698 0.521 0.904 0.482 CB 1.568 84 residues pruned to eliminate duplicates Z: 45 53.717 2.346 0.810 0.587 0.977 0.659 CA 1.794 45 residues pruned to eliminate duplicates Z: 10 7.386 1.816 0.907 0.294 0.778 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 47 46.600 2.303 0.837 0.585 0.848 0.609 CB 1.766 47 residues pruned to eliminate duplicates Z: 47 49.869 2.302 0.820 0.553 0.957 0.565 CB 1.742 47 residues pruned to eliminate duplicates Z: 67 51.211 2.295 0.743 0.547 0.924 0.576 CB 1.629 67 residues pruned to eliminate duplicates Z: 47 50.144 2.306 0.817 0.583 0.935 0.609 CB 1.742 47 residues pruned to eliminate duplicates Z: 69 44.309 2.246 0.695 0.512 0.897 0.500 CB 1.554 69 residues pruned to eliminate duplicates Z: 80 54.122 2.230 0.717 0.540 0.937 0.519 CB 1.633 80 residues pruned to eliminate duplicates Z: 37 25.943 2.053 0.619 0.518 0.917 0.389 CB 1.394 37 residues pruned to eliminate duplicates Z: 80 55.214 2.234 0.704 0.552 0.937 0.570 CB 1.655 80 residues pruned to eliminate duplicates Z: 79 54.124 2.262 0.717 0.560 0.910 0.564 CB 1.635 79 residues pruned to eliminate duplicates Z: 34 19.428 2.072 0.519 0.497 0.818 0.424 CB 1.318 34 residues pruned to eliminate duplicates Z: 38 22.620 2.050 0.596 0.490 0.865 0.432 CB 1.328 38 residues pruned to eliminate duplicates Z: 22 15.446 2.089 0.455 0.463 0.905 0.429 CB 1.273 22 residues pruned to eliminate duplicates Z: 40 25.486 2.061 0.625 0.490 0.897 0.615 CB 1.372 40 residues pruned to eliminate duplicates Z: 80 54.278 2.227 0.761 0.555 0.924 0.595 CB 1.598 80 residues pruned to eliminate duplicates Z: 81 51.622 2.221 0.710 0.539 0.938 0.488 CB 1.561 81 residues pruned to eliminate duplicates Z: 80 55.224 2.223 0.751 0.543 0.949 0.557 CB 1.612 80 residues pruned to eliminate duplicates Z: 7 16.895 2.012 0.959 0.812 1.000 0.333 CB 1.334 7 residues pruned to eliminate duplicates Z: 55 30.049 2.104 0.722 0.396 0.889 0.444 CB 1.416 84 residues pruned to eliminate duplicates Z: 10 8.859 1.924 0.758 0.588 0.667 0.444 CB 1.203 10 residues pruned to eliminate duplicates Z: 81 51.084 2.213 0.699 0.549 0.913 0.550 CB 1.586 81 residues pruned to eliminate duplicates Z: 80 49.141 2.217 0.703 0.526 0.911 0.557 CB 1.567 80 residues pruned to eliminate duplicates Z: 32 25.291 2.129 0.694 0.523 0.871 0.387 CB 1.414 32 residues pruned to eliminate duplicates Z: 22 21.185 2.058 0.756 0.492 0.905 0.476 CB 1.426 22 residues pruned to eliminate duplicates Z: 34 26.015 2.094 0.656 0.548 0.909 0.606 CB 1.371 34 residues pruned to eliminate duplicates Z: 21 24.787 2.100 0.856 0.545 0.950 0.600 CB 1.433 21 residues pruned to eliminate duplicates Z: 23 24.096 2.056 0.864 0.503 0.955 0.545 CB 1.401 23 residues pruned to eliminate duplicates Z: 32 22.540 2.064 0.667 0.486 0.839 0.419 CB 1.423 32 residues pruned to eliminate duplicates Z: 32 23.150 2.087 0.592 0.475 0.903 0.548 CB 1.421 32 residues pruned to eliminate duplicates Z: 25 18.562 1.983 0.830 0.448 0.833 0.333 CB 1.322 25 residues pruned to eliminate duplicates Z: 22 23.945 2.073 0.823 0.533 0.905 0.476 CB 1.479 22 residues pruned to eliminate duplicates Z: 33 19.445 2.053 0.633 0.452 0.781 0.469 CB 1.379 33 residues pruned to eliminate duplicates Z: 38 27.843 2.092 0.824 0.503 0.865 0.459 CB 1.383 38 residues pruned to eliminate duplicates Z: 21 21.543 2.044 0.814 0.558 0.900 0.700 CB 1.364 21 residues pruned to eliminate duplicates Z: 78 51.728 2.214 0.713 0.519 0.935 0.584 CB 1.631 78 residues pruned to eliminate duplicates Z: 24 19.812 1.983 0.771 0.488 0.870 0.522 CB 1.369 24 residues pruned to eliminate duplicates Z: 23 19.940 1.982 0.876 0.489 0.864 0.500 CB 1.339 23 residues pruned to eliminate duplicates Z: 19 27.945 2.156 0.998 0.560 0.944 0.500 CB 1.528 19 residues pruned to eliminate duplicates Z: 35 23.157 2.084 0.826 0.480 0.794 0.441 CB 1.342 35 residues pruned to eliminate duplicates Z: 22 19.746 2.074 0.738 0.498 0.857 0.429 CB 1.397 22 residues pruned to eliminate duplicates Z: 12 17.359 2.240 0.895 0.267 1.000 0.273 CB 1.608 12 residues pruned to eliminate duplicates Z: 13 8.193 2.148 0.426 0.152 0.750 0.250 CB 1.579 13 residues pruned to eliminate duplicates Z: 42 21.129 1.887 0.448 0.456 0.927 0.390 CB 1.363 42 residues pruned to eliminate duplicates Z: 31 17.287 2.029 0.568 0.308 0.833 0.367 CB 1.473 31 residues pruned to eliminate duplicates Z: 29 18.619 2.062 0.692 0.355 0.786 0.429 CB 1.502 29 residues pruned to eliminate duplicates Z: 14 14.575 2.240 0.526 0.295 0.923 0.538 CB 1.612 14 residues pruned to eliminate duplicates Z: 12 15.860 2.262 0.640 0.322 0.909 0.364 CB 1.726 12 residues pruned to eliminate duplicates Z: 8 14.927 2.461 0.552 0.445 0.857 0.857 CB 1.823 8 residues pruned to eliminate duplicates Z: 10 14.958 2.261 0.602 0.470 0.889 0.667 CB 1.596 10 residues pruned to eliminate duplicates Z: 18 19.175 2.165 0.620 0.466 0.882 0.471 CA 1.556 18 residues pruned to eliminate duplicates Z: 10 19.903 2.299 0.660 0.497 1.000 0.778 CB 1.744 10 residues pruned to eliminate duplicates Z: 48 47.183 2.366 0.766 0.583 0.830 0.574 CB 1.833 48 residues pruned to eliminate duplicates Z: 19 32.623 2.330 0.910 0.652 0.833 0.556 CB 1.800 19 residues pruned to eliminate duplicates Z: 57 48.264 2.317 0.718 0.535 0.857 0.571 CA 1.826 57 residues pruned to eliminate duplicates Z: 11 13.220 2.128 0.773 0.564 0.700 0.300 CB 1.487 11 residues pruned to eliminate duplicates Z: 49 40.894 2.281 0.707 0.504 0.854 0.542 CB 1.768 49 residues pruned to eliminate duplicates Z: 10 12.003 2.052 0.560 0.554 0.778 0.333 CA 1.525 10 residues pruned to eliminate duplicates Z: 44 37.710 2.368 0.572 0.554 0.791 0.581 CA 1.854 44 residues pruned to eliminate duplicates Z: 45 48.060 2.393 0.646 0.585 0.909 0.591 CA 1.865 46 residues pruned to eliminate duplicates Z: 13 22.047 2.015 0.682 0.795 1.000 0.500 CA 1.450 13 residues pruned to eliminate duplicates Z: 38 42.153 2.398 0.666 0.544 0.865 0.568 CA 1.920 38 residues pruned to eliminate duplicates Z: 39 44.033 2.386 0.699 0.547 0.895 0.500 CA 1.881 39 residues pruned to eliminate duplicates Z: 38 44.216 2.404 0.722 0.606 0.838 0.622 CA 1.895 38 residues pruned to eliminate duplicates Z: 36 41.303 2.400 0.702 0.573 0.857 0.571 CA 1.859 36 residues pruned to eliminate duplicates Z: 45 41.500 2.365 0.504 0.579 0.886 0.500 CA 1.839 45 residues pruned to eliminate duplicates Z: 37 31.400 2.193 0.800 0.481 0.833 0.472 CA 1.622 37 residues pruned to eliminate duplicates Z: 48 45.357 2.324 0.774 0.573 0.830 0.617 CA 1.803 48 residues pruned to eliminate duplicates Z: 47 52.343 2.319 0.899 0.583 0.891 0.609 CA 1.816 47 residues pruned to eliminate duplicates Z: 38 45.021 2.338 0.897 0.522 0.892 0.622 CA 1.832 38 residues pruned to eliminate duplicates Z: 45 47.799 2.376 0.787 0.607 0.841 0.523 CA 1.824 46 residues pruned to eliminate duplicates Z: 9 27.570 2.352 1.004 0.887 1.000 0.750 CA 1.491 9 residues pruned to eliminate duplicates Z: 39 43.412 2.341 0.886 0.509 0.868 0.605 CB 1.821 39 residues pruned to eliminate duplicates Z: 44 52.811 2.382 0.795 0.582 0.930 0.581 CA 1.872 44 residues pruned to eliminate duplicates Z: 9 27.312 2.379 1.148 0.888 1.000 0.625 CA 1.361 9 residues pruned to eliminate duplicates Z: 46 38.866 2.277 0.668 0.518 0.844 0.533 CA 1.774 46 residues pruned to eliminate duplicates Z: 70 47.277 2.233 0.714 0.545 0.913 0.435 CB 1.559 73 residues pruned to eliminate duplicates Z: 22 41.567 2.394 0.833 0.741 0.952 0.524 CA 1.749 22 residues pruned to eliminate duplicates Z: 45 50.769 2.394 0.767 0.599 0.886 0.591 CA 1.859 45 residues pruned to eliminate duplicates Z: 36 47.586 2.429 0.769 0.564 0.914 0.657 CB 1.924 36 residues pruned to eliminate duplicates Z: 44 49.756 2.379 0.811 0.592 0.907 0.581 CA 1.778 44 residues pruned to eliminate duplicates Z: 43 42.981 2.314 0.850 0.504 0.857 0.524 CA 1.800 43 residues pruned to eliminate duplicates Z: 48 50.301 2.331 0.865 0.606 0.851 0.553 CA 1.793 48 residues pruned to eliminate duplicates Z: 37 48.287 2.387 0.847 0.540 0.944 0.583 CB 1.858 37 residues pruned to eliminate duplicates Z: 44 46.036 2.340 0.761 0.584 0.860 0.581 CA 1.828 44 residues pruned to eliminate duplicates Z: 20 28.228 2.369 0.527 0.602 0.895 0.632 CA 1.816 20 residues pruned to eliminate duplicates Z: 37 46.600 2.401 0.804 0.547 0.917 0.583 CA 1.868 37 residues pruned to eliminate duplicates Z: 46 42.721 2.359 0.573 0.575 0.889 0.489 CA 1.795 46 residues pruned to eliminate duplicates Z: 47 46.318 2.350 0.722 0.540 0.891 0.500 CB 1.822 47 residues pruned to eliminate duplicates Z: 47 49.364 2.338 0.798 0.597 0.870 0.609 CB 1.815 47 residues pruned to eliminate duplicates Z: 44 48.772 2.380 0.702 0.577 0.953 0.535 CA 1.787 44 residues pruned to eliminate duplicates Z: 38 47.570 2.375 0.767 0.559 0.919 0.541 CA 1.915 38 residues pruned to eliminate duplicates Z: 37 46.790 2.359 0.865 0.538 0.917 0.611 CA 1.863 37 residues pruned to eliminate duplicates Z: 56 46.107 2.268 0.845 0.523 0.873 0.600 CB 1.663 56 residues pruned to eliminate duplicates Z: 31 15.548 2.058 0.507 0.423 0.800 0.567 CB 1.241 31 residues pruned to eliminate duplicates Z: 64 44.552 2.290 0.735 0.543 0.825 0.460 CB 1.641 64 residues pruned to eliminate duplicates Z: 35 21.407 2.039 0.601 0.558 0.882 0.559 CB 1.205 35 residues pruned to eliminate duplicates Z: 34 18.944 2.001 0.490 0.552 0.909 0.606 CB 1.156 34 residues pruned to eliminate duplicates Z: 17 11.665 2.143 0.513 0.418 0.812 0.438 CB 1.205 17 residues pruned to eliminate duplicates Z: 17 10.500 2.084 0.460 0.439 0.875 0.312 CB 1.050 17 residues pruned to eliminate duplicates Z: 26 15.143 2.036 0.591 0.432 0.880 0.480 CB 1.140 26 residues pruned to eliminate duplicates Z: 13 10.224 2.082 0.478 0.433 0.917 0.417 CB 1.121 13 residues pruned to eliminate duplicates Z: 37 18.212 1.955 0.556 0.519 0.806 0.500 CB 1.215 37 residues pruned to eliminate duplicates Z: 72 45.404 2.196 0.736 0.577 0.887 0.662 CB 1.479 72 residues pruned to eliminate duplicates Z: 7 14.410 2.131 0.863 0.832 1.000 0.333 CB 1.112 7 residues pruned to eliminate duplicates Z: 34 20.892 2.050 0.575 0.545 0.879 0.758 CB 1.226 35 residues pruned to eliminate duplicates Z: 7 15.571 1.998 0.894 0.845 1.000 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 32 20.937 2.038 0.506 0.574 0.935 0.516 CB 1.219 32 residues pruned to eliminate duplicates Z: 45 22.605 2.008 0.460 0.510 0.932 0.568 CB 1.235 45 residues pruned to eliminate duplicates Z: 33 18.974 2.010 0.580 0.544 0.906 0.469 CB 1.116 33 residues pruned to eliminate duplicates Z: 22 15.038 1.908 0.576 0.552 0.905 0.714 CB 1.147 22 residues pruned to eliminate duplicates Z: 23 13.809 1.999 0.450 0.443 0.909 0.455 CB 1.185 23 residues pruned to eliminate duplicates Z: 23 14.251 1.917 0.522 0.535 0.864 0.591 CB 1.165 23 residues pruned to eliminate duplicates Z: 34 20.406 2.046 0.596 0.564 0.879 0.545 CB 1.164 34 residues pruned to eliminate duplicates Z: 33 19.831 1.993 0.608 0.552 0.875 0.469 CB 1.188 33 residues pruned to eliminate duplicates Z: 34 18.011 1.991 0.528 0.520 0.909 0.545 CB 1.112 34 residues pruned to eliminate duplicates Z: 31 21.739 2.007 0.750 0.554 0.967 0.633 CB 1.109 31 residues pruned to eliminate duplicates Z: 31 20.729 2.020 0.547 0.545 0.933 0.533 CB 1.241 31 residues pruned to eliminate duplicates Z: 34 20.976 2.007 0.610 0.546 0.970 0.545 CB 1.113 34 residues pruned to eliminate duplicates Z: 34 18.241 2.003 0.580 0.522 0.879 0.545 CB 1.117 34 residues pruned to eliminate duplicates Z: 35 18.767 2.017 0.447 0.556 0.912 0.559 CB 1.145 35 residues pruned to eliminate duplicates Z: 34 22.004 2.054 0.521 0.583 0.970 0.667 CB 1.167 34 residues pruned to eliminate duplicates Z: 49 25.955 2.001 0.808 0.487 0.854 0.562 CB 1.229 49 residues pruned to eliminate duplicates Z: 78 42.264 2.148 0.738 0.533 0.844 0.494 CB 1.479 78 residues pruned to eliminate duplicates Z: 36 20.883 2.054 0.674 0.511 0.886 0.629 CB 1.146 36 residues pruned to eliminate duplicates Z: 30 21.491 1.988 0.725 0.523 0.897 0.552 CB 1.268 30 residues pruned to eliminate duplicates Z: 11 16.165 1.881 0.802 0.883 1.000 0.800 CB 1.091 11 residues pruned to eliminate duplicates Z: 33 20.024 2.054 0.659 0.539 0.875 0.594 CB 1.142 33 residues pruned to eliminate duplicates 350 residues left after pruning, divided into chains as follows: A: 16 B: 6 C: 7 D: 8 E: 59 F: 61 G: 20 H: 173 CC for partial structure against native data = 35.20 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.619, Connect. = 0.763 for dens.mod. cycle 1 = 0.302, Contrast = 0.694, Connect. = 0.783 for dens.mod. cycle 2 = 0.303, Contrast = 0.854, Connect. = 0.816 for dens.mod. cycle 3 = 0.302, Contrast = 0.861, Connect. = 0.817 for dens.mod. cycle 4 = 0.303, Contrast = 0.876, Connect. = 0.818 for dens.mod. cycle 5 = 0.302, Contrast = 0.876, Connect. = 0.818 for dens.mod. cycle 6 = 0.302, Contrast = 0.880, Connect. = 0.819 for dens.mod. cycle 7 = 0.302, Contrast = 0.879, Connect. = 0.820 for dens.mod. cycle 8 = 0.302, Contrast = 0.879, Connect. = 0.821 for dens.mod. cycle 9 = 0.302, Contrast = 0.878, Connect. = 0.821 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.41 - 3.49 - 3.05 - 2.76 - 2.56 - 2.41 - 2.28 - 2.18 - 2.09 - 2.02 0.744 0.785 0.752 0.686 0.630 0.624 0.593 0.513 0.430 0.407 0.859 0.915 0.897 0.828 0.756 0.735 0.691 0.590 0.489 0.463 N 4041 4069 4002 4184 4052 3954 4274 4000 4162 3626 Estimated mean FOM = 0.618 Pseudo-free CC = 64.93 % Best trace (cycle 2 with CC 40.45%) was saved as ./2h1q-2.0-parrot-hancs/2h1q-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.7 - Setup, data input and phasing 4.9 - FFTs and peak-searches 20.2 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 808.1 - Tripeptide search 8437.9 - Chain tracing 0.0 - NCS analysis 35.6 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:32:19 Total time: 9308.18 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 155.95 Used memory is bytes: 6004368