null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:25:48 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-noncs/2h1q-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.ins Phases from ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.phi Native data from ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.hkl Listing output to ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.lst Phases output to ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.phs Poly-Ala trace output to ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 61 Allowed origin shift code: 8 40364 Reflections read from file ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.phi 40364 Reflections read from file ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.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 ?? ** = 0.192, Contrast = 0.035, Connect. = 0.582 for dens.mod. cycle 1 = 0.200, Contrast = 0.117, Connect. = 0.618 for dens.mod. cycle 2 = 0.210, Contrast = 0.214, Connect. = 0.675 for dens.mod. cycle 3 = 0.225, Contrast = 0.300, Connect. = 0.713 for dens.mod. cycle 4 = 0.244, Contrast = 0.374, Connect. = 0.738 for dens.mod. cycle 5 = 0.262, Contrast = 0.427, Connect. = 0.752 for dens.mod. cycle 6 = 0.277, Contrast = 0.474, Connect. = 0.763 for dens.mod. cycle 7 = 0.287, Contrast = 0.513, Connect. = 0.770 for dens.mod. cycle 8 = 0.296, Contrast = 0.549, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2770 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 566 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 20.702 2.014 0.471 0.811 1.000 0.667 CB 1.539 B: 11 20.287 1.997 0.681 0.775 1.000 0.800 CB 1.499 11 residues pruned to eliminate duplicates C: 14 12.342 2.061 0.257 0.901 0.846 0.846 CB 1.115 D: 14 23.530 1.927 0.911 0.830 0.923 0.615 CB 1.444 E: 15 15.953 1.945 0.410 0.881 1.000 0.643 CB 1.126 14 residues pruned to eliminate duplicates F: 8 7.003 1.928 -0.019 0.888 1.000 0.857 CB 1.008 G: 6 4.712 2.022 0.442 0.490 0.800 0.600 CB 0.913 H: 11 11.184 1.757 0.256 0.752 0.900 0.600 CB 1.422 I: 8 12.961 1.989 0.321 0.767 1.000 0.571 CA 1.471 7 residues pruned to eliminate duplicates J: 6 3.380 1.926 0.031 0.442 0.600 0.400 CB 1.347 K: 15 18.783 1.765 0.831 0.673 1.000 0.500 CB 1.325 8 residues pruned to eliminate duplicates L: 13 18.207 2.026 0.346 0.912 1.000 0.833 CB 1.365 M: 9 16.337 2.079 0.611 0.867 0.875 0.625 CB 1.442 9 residues pruned to eliminate duplicates N: 17 9.331 1.613 0.523 0.374 0.875 0.500 CB 1.241 O: 15 12.305 2.014 0.177 0.928 0.857 0.857 CB 1.133 15 residues pruned to eliminate duplicates P: 6 3.587 1.890 0.363 0.297 1.000 0.600 CB 0.781 6 residues pruned to eliminate duplicates Q: 6 7.452 1.668 0.177 0.739 1.000 0.600 C 1.370 R: 8 7.942 1.844 0.123 0.797 0.857 0.714 O 1.304 8 residues pruned to eliminate duplicates S: 6 7.274 1.904 0.514 0.705 0.800 0.600 CA 1.171 T: 12 14.295 1.870 0.610 0.864 1.000 1.000 CB 1.049 2 residues pruned to eliminate duplicates U: 14 17.956 2.078 0.544 0.913 0.923 0.769 CB 1.190 14 residues pruned to eliminate duplicates V: 11 19.419 2.131 0.846 0.883 0.900 0.700 CB 1.254 11 residues pruned to eliminate duplicates W: 36 23.092 1.945 0.772 0.560 0.886 0.571 CB 1.206 35 residues pruned to eliminate duplicates X: 9 10.173 1.967 0.387 0.868 0.750 0.500 CB 1.285 9 residues pruned to eliminate duplicates Y: 7 12.801 1.903 0.632 0.848 0.833 0.500 N 1.498 Z: 10 10.742 1.927 0.213 0.863 0.778 0.667 CB 1.444 10 residues pruned to eliminate duplicates Z: 16 16.540 1.949 0.150 0.875 1.000 0.733 CB 1.385 13 residues pruned to eliminate duplicates Z: 7 5.530 1.782 0.756 0.399 0.833 0.667 CB 0.962 Z: 9 16.227 1.793 0.742 0.837 0.875 0.625 CA 1.570 12 residues pruned to eliminate duplicates Z: 9 8.523 1.686 0.218 0.880 0.750 0.375 CA 1.418 7 residues pruned to eliminate duplicates Z: 9 6.144 1.785 0.539 0.403 0.875 0.375 CB 1.001 Z: 7 8.345 1.853 0.586 0.827 0.833 0.500 CA 1.048 Z: 10 6.931 1.763 0.649 0.587 0.667 0.444 CB 1.096 Z: 9 12.640 1.884 0.482 0.701 1.000 0.375 CB 1.332 8 residues pruned to eliminate duplicates Z: 14 14.501 2.019 0.404 0.911 0.923 0.769 CB 1.089 14 residues pruned to eliminate duplicates Z: 8 16.672 2.036 0.824 0.826 1.000 0.714 CB 1.280 7 residues pruned to eliminate duplicates Z: 11 13.287 1.866 0.585 0.817 0.900 0.600 CB 1.198 11 residues pruned to eliminate duplicates Z: 10 13.540 2.000 0.560 0.855 0.889 0.889 CB 1.201 Z: 17 18.974 2.035 0.483 0.877 1.000 0.688 CB 1.142 15 residues pruned to eliminate duplicates Z: 16 16.015 1.752 0.954 0.675 0.800 0.400 CB 1.284 15 residues pruned to eliminate duplicates Z: 16 22.103 1.893 1.096 0.906 0.933 0.267 CB 1.095 16 residues pruned to eliminate duplicates Z: 6 2.104 1.354 0.220 0.281 0.800 0.400 CB 0.912 Z: 10 6.687 1.598 0.493 0.307 1.000 0.556 CA 1.158 Z: 9 4.732 1.535 0.764 0.440 0.750 0.625 CB 0.877 Z: 7 3.277 1.816 0.513 0.314 0.500 0.333 CB 1.196 Z: 11 12.478 1.866 0.355 0.827 0.900 0.800 CB 1.306 10 residues pruned to eliminate duplicates Z: 19 21.087 1.936 0.861 0.818 0.944 0.556 CB 1.108 19 residues pruned to eliminate duplicates Z: 11 10.062 1.603 0.635 0.819 0.900 0.600 CB 1.022 Z: 13 15.271 1.850 0.740 0.799 0.833 0.833 CA 1.265 17 residues pruned to eliminate duplicates Z: 6 11.728 1.717 1.045 0.609 1.000 0.400 N 1.346 6 residues pruned to eliminate duplicates Z: 18 18.222 2.004 0.567 0.828 0.941 0.588 CB 1.126 17 residues pruned to eliminate duplicates Z: 8 9.898 1.834 0.614 0.849 1.000 0.714 CB 0.937 Z: 18 20.320 1.933 0.647 0.869 0.941 0.588 CB 1.202 17 residues pruned to eliminate duplicates Z: 9 12.491 2.000 0.819 0.479 0.875 0.750 CB 1.417 17 residues pruned to eliminate duplicates Z: 9 10.166 1.706 0.786 0.802 0.750 0.500 CB 1.207 10 residues pruned to eliminate duplicates Z: 12 10.580 1.875 0.540 0.729 0.909 0.636 CB 0.989 12 residues pruned to eliminate duplicates Z: 8 5.405 1.574 0.583 0.757 0.857 0.571 CB 0.761 8 residues pruned to eliminate duplicates Z: 10 10.209 1.752 0.399 0.833 1.000 0.889 CB 1.042 Z: 6 8.392 1.925 0.175 0.766 0.800 0.800 CB 1.638 Z: 17 20.048 1.877 0.493 0.824 1.000 0.750 CB 1.351 17 residues pruned to eliminate duplicates Z: 16 11.224 1.687 0.405 0.678 0.933 0.733 CB 1.112 10 residues pruned to eliminate duplicates Z: 7 13.375 2.135 0.534 0.874 0.833 0.667 CB 1.457 7 residues pruned to eliminate duplicates Z: 11 17.333 1.934 0.677 0.785 0.900 0.700 CB 1.461 11 residues pruned to eliminate duplicates Z: 7 8.341 2.030 0.205 0.808 0.667 0.667 CB 1.596 7 residues pruned to eliminate duplicates Z: 11 9.791 1.610 0.639 0.871 0.900 0.600 CB 0.951 8 residues pruned to eliminate duplicates Z: 7 13.749 1.809 0.591 0.795 1.000 0.667 O 1.506 6 residues pruned to eliminate duplicates Z: 20 9.503 1.631 0.411 0.391 0.895 0.632 CB 1.189 26 residues pruned to eliminate duplicates Z: 14 15.843 1.797 0.615 0.776 0.846 0.538 CB 1.402 14 residues pruned to eliminate duplicates Z: 6 12.348 2.221 0.389 0.852 0.800 0.800 CB 1.655 6 residues pruned to eliminate duplicates Z: 14 18.143 1.982 1.143 0.769 0.769 0.538 CB 1.214 14 residues pruned to eliminate duplicates Z: 17 12.946 1.971 0.801 0.353 0.812 0.438 CB 1.316 7 residues pruned to eliminate duplicates Z: 6 8.650 2.064 0.233 0.845 1.000 0.800 CB 1.130 6 residues pruned to eliminate duplicates Z: 6 2.802 1.940 -0.278 0.645 0.600 0.600 CB 1.302 6 residues pruned to eliminate duplicates Z: 13 16.530 1.799 1.018 0.738 0.833 0.667 CB 1.274 13 residues pruned to eliminate duplicates Z: 7 16.273 2.077 0.693 0.882 0.833 0.667 CB 1.641 6 residues pruned to eliminate duplicates Z: 15 20.971 1.985 0.739 0.890 1.000 0.857 CB 1.168 15 residues pruned to eliminate duplicates Z: 7 4.737 1.666 0.214 0.390 0.833 0.500 N 1.290 Z: 6 3.532 1.481 0.160 0.647 0.800 0.600 CB 1.003 6 residues pruned to eliminate duplicates Z: 7 8.889 1.830 0.164 0.715 1.000 1.000 CB 1.401 7 residues pruned to eliminate duplicates Z: 7 17.911 2.066 1.220 0.864 1.000 1.000 CB 1.169 8 residues pruned to eliminate duplicates Z: 15 18.416 1.980 0.457 0.902 0.929 0.714 CB 1.310 15 residues pruned to eliminate duplicates Z: 9 7.984 1.428 0.456 0.805 0.875 0.375 N 1.189 Z: 7 14.032 2.088 0.885 0.789 0.833 0.333 CA 1.355 7 residues pruned to eliminate duplicates Z: 7 4.232 1.866 0.038 0.514 0.667 0.667 N 1.319 Z: 12 15.252 1.898 0.523 0.689 0.909 0.545 CB 1.473 12 residues pruned to eliminate duplicates Z: 6 3.461 1.640 0.594 0.300 0.600 0.600 CB 1.235 Z: 12 16.237 1.883 0.690 0.805 1.000 1.000 CB 1.179 12 residues pruned to eliminate duplicates Z: 7 12.120 2.028 0.870 0.821 0.833 0.833 CB 1.186 7 residues pruned to eliminate duplicates Z: 7 9.804 1.645 0.358 0.815 1.000 0.667 CA 1.363 7 residues pruned to eliminate duplicates Z: 10 16.156 1.754 0.777 0.768 0.889 0.556 N 1.532 10 residues pruned to eliminate duplicates 6 1.728 1.635 0.000 0.478 0.800 0.400 CB 0.604 ? Z: 6 8.374 1.642 0.761 0.741 1.000 0.600 CA 1.044 6 residues pruned to eliminate duplicates Z: 6 2.198 1.447 0.125 0.300 1.000 0.400 CB 0.755 Z: 12 18.708 1.902 0.993 0.770 0.909 0.636 CB 1.288 12 residues pruned to eliminate duplicates Z: 8 8.928 1.773 0.612 0.709 0.714 0.714 CB 1.367 Z: 8 8.956 1.707 0.483 0.826 0.857 0.571 CB 1.176 7 residues pruned to eliminate duplicates 6 1.884 1.235 0.521 0.539 0.800 0.600 N 0.540 ? Z: 6 10.412 1.658 0.902 0.600 1.000 0.600 CB 1.342 Z: 13 21.642 2.042 0.553 0.922 1.000 0.833 CB 1.386 13 residues pruned to eliminate duplicates Z: 8 6.880 1.734 0.430 0.867 1.000 0.857 CB 0.767 8 residues pruned to eliminate duplicates Z: 7 2.303 1.558 0.099 0.305 0.833 0.500 CB 0.819 Z: 9 10.019 1.750 1.008 0.543 0.750 0.500 CB 1.289 17 residues pruned to eliminate duplicates Z: 12 14.470 1.757 0.516 0.885 1.000 0.909 CA 1.182 12 residues pruned to eliminate duplicates Z: 11 5.365 1.770 0.668 0.380 0.700 0.500 CB 0.933 14 residues pruned to eliminate duplicates Z: 12 17.552 1.969 0.560 0.774 0.909 0.545 CB 1.487 12 residues pruned to eliminate duplicates Z: 6 8.317 1.744 1.016 0.649 0.800 0.600 CB 1.151 Z: 11 9.563 1.609 0.743 0.514 0.900 0.600 CB 1.182 10 residues pruned to eliminate duplicates Z: 10 4.092 1.552 0.649 0.421 0.778 0.556 CB 0.744 Z: 10 9.020 1.531 0.358 0.719 0.889 0.778 C 1.335 9 residues pruned to eliminate duplicates Z: 6 5.808 1.365 0.437 0.872 1.000 1.000 CA 0.965 Z: 9 13.141 1.970 0.614 0.837 0.875 0.625 CB 1.250 7 residues pruned to eliminate duplicates Z: 17 19.727 2.024 0.645 0.742 0.875 0.750 CA 1.363 17 residues pruned to eliminate duplicates Z: 11 10.614 1.919 0.895 0.403 0.700 0.600 CA 1.461 11 residues pruned to eliminate duplicates Z: 10 6.083 1.630 0.167 0.323 1.000 0.444 O 1.295 Z: 6 3.616 1.807 -0.036 0.484 1.000 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 31 28.029 2.104 0.853 0.676 0.867 0.633 CB 1.288 35 residues pruned to eliminate duplicates Z: 26 15.001 1.801 0.341 0.491 0.920 0.560 CB 1.363 22 residues pruned to eliminate duplicates Z: 7 3.364 1.507 0.018 0.409 0.833 0.500 CA 1.183 6 residues pruned to eliminate duplicates Z: 11 14.651 2.043 0.454 0.699 0.900 0.500 CB 1.445 11 residues pruned to eliminate duplicates Z: 16 7.986 1.703 0.570 0.307 0.800 0.400 CB 1.194 Z: 18 22.755 2.052 0.920 0.674 0.824 0.529 CA 1.449 21 residues pruned to eliminate duplicates Z: 7 2.464 1.696 0.087 0.330 0.667 0.333 CB 0.986 8 residues pruned to eliminate duplicates Z: 38 27.748 1.936 0.818 0.581 0.919 0.649 CB 1.305 38 residues pruned to eliminate duplicates Z: 13 13.862 1.863 0.238 0.881 0.917 0.833 CB 1.369 13 residues pruned to eliminate duplicates Z: 17 7.711 1.607 0.490 0.355 0.812 0.438 CB 1.159 Z: 10 10.721 1.705 0.397 0.792 1.000 0.889 CA 1.161 10 residues pruned to eliminate duplicates Z: 14 10.006 1.897 0.147 0.831 0.846 0.692 CB 1.132 14 residues pruned to eliminate duplicates Z: 6 2.955 1.600 0.026 0.413 0.800 0.600 CB 1.102 Z: 9 4.006 1.659 0.550 0.407 0.750 0.375 CB 0.810 4 residues pruned to eliminate duplicates 6 1.536 1.552 -0.022 0.100 0.600 0.200 CB 1.257 ? Z: 9 5.635 1.679 0.298 0.327 0.875 0.375 N 1.262 7 residues pruned to eliminate duplicates Z: 11 11.154 1.539 0.770 0.860 0.900 0.600 CB 1.058 12 residues pruned to eliminate duplicates Z: 11 11.681 1.745 0.408 0.720 0.900 0.300 CB 1.368 11 residues pruned to eliminate duplicates Z: 7 4.722 1.439 0.643 0.710 0.833 0.833 CB 0.808 7 residues pruned to eliminate duplicates Z: 14 12.261 1.828 0.639 0.528 0.846 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 12 14.310 1.758 0.623 0.841 0.909 0.727 CB 1.240 11 residues pruned to eliminate duplicates Z: 6 9.325 1.500 0.619 0.834 1.000 1.000 CA 1.287 7 residues pruned to eliminate duplicates Z: 6 2.241 1.374 0.567 0.466 0.600 0.600 O 0.803 Z: 6 3.706 1.797 0.000 0.435 0.800 0.600 N 1.232 6 residues pruned to eliminate duplicates Z: 12 3.899 1.646 0.314 0.351 0.909 0.727 CB 0.702 7 residues pruned to eliminate duplicates Z: 20 12.326 1.823 0.540 0.459 0.842 0.526 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 5.441 1.787 0.097 0.698 0.875 0.750 CB 0.936 9 residues pruned to eliminate duplicates Z: 7 7.212 1.572 0.691 0.788 0.833 0.833 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 3.798 1.581 0.143 0.303 0.833 0.500 CB 1.282 Z: 6 4.820 1.772 -0.016 0.498 1.000 0.600 N 1.238 6 residues pruned to eliminate duplicates Z: 19 7.851 1.669 0.707 0.480 0.778 0.556 CB 0.853 Z: 8 7.336 1.875 0.243 0.369 1.000 0.429 CB 1.370 8 residues pruned to eliminate duplicates Z: 14 10.830 1.770 0.564 0.487 0.923 0.692 CB 1.191 14 residues pruned to eliminate duplicates Z: 13 12.380 1.815 0.573 0.527 0.833 0.583 N 1.463 13 residues pruned to eliminate duplicates Z: 16 20.990 1.880 0.673 0.928 1.000 0.600 CB 1.206 16 residues pruned to eliminate duplicates Z: 17 24.204 1.861 0.880 0.908 1.000 0.250 CB 1.229 15 residues pruned to eliminate duplicates Z: 8 2.825 1.393 0.255 0.250 0.857 0.429 N 0.950 8 residues pruned to eliminate duplicates Z: 7 6.531 1.901 0.312 0.792 0.667 0.333 CB 1.241 7 residues pruned to eliminate duplicates 6 1.876 0.982 0.610 0.606 0.800 0.600 N 0.600 ? Z: 6 7.520 1.875 0.377 0.643 0.800 0.600 CB 1.424 5 residues pruned to eliminate duplicates Z: 16 20.684 1.956 0.553 0.918 1.000 0.533 CB 1.240 16 residues pruned to eliminate duplicates Z: 6 8.438 1.907 0.305 0.860 1.000 0.800 CB 1.115 6 residues pruned to eliminate duplicates Z: 47 32.390 1.868 0.808 0.620 0.957 0.565 CB 1.320 48 residues pruned to eliminate duplicates Z: 7 3.150 1.364 0.699 0.610 0.500 0.500 N 1.000 Z: 7 11.192 1.987 1.069 0.561 0.833 0.667 CB 1.257 7 residues pruned to eliminate duplicates Z: 8 2.966 1.445 0.621 0.415 0.571 0.429 CB 0.915 Z: 25 19.327 1.841 0.865 0.504 0.875 0.500 CB 1.307 25 residues pruned to eliminate duplicates Z: 13 15.786 1.811 1.087 0.658 0.833 0.500 CB 1.249 13 residues pruned to eliminate duplicates Z: 6 2.658 1.434 0.789 0.300 0.800 0.600 CB 0.724 Z: 12 9.303 1.787 0.864 0.309 0.909 0.727 CB 1.145 12 residues pruned to eliminate duplicates Z: 33 27.954 1.958 0.854 0.541 0.844 0.594 CB 1.550 35 residues pruned to eliminate duplicates Z: 8 7.419 1.973 0.728 0.673 0.571 0.571 CB 1.227 8 residues pruned to eliminate duplicates Z: 11 10.787 1.556 0.729 0.881 0.900 0.600 CB 1.020 10 residues pruned to eliminate duplicates Z: 9 10.390 1.769 0.514 0.688 0.875 0.750 CA 1.319 9 residues pruned to eliminate duplicates Z: 9 12.070 1.782 0.758 0.797 1.000 0.500 CB 1.050 Z: 6 2.432 1.530 0.870 0.798 0.800 0.800 CB 0.366 6 residues pruned to eliminate duplicates Z: 6 4.070 1.636 0.114 0.525 0.800 0.600 N 1.217 Z: 6 3.427 1.565 -0.038 0.516 1.000 0.800 CB 1.003 6 residues pruned to eliminate duplicates Z: 11 3.272 1.672 -0.081 0.300 0.700 0.400 CB 1.203 Z: 11 13.775 1.856 0.444 0.858 1.000 0.700 CB 1.196 11 residues pruned to eliminate duplicates Z: 16 11.612 1.678 0.638 0.505 0.867 0.267 CB 1.253 10 residues pruned to eliminate duplicates Z: 6 2.936 1.422 0.826 0.295 0.600 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 7 2.999 1.408 0.520 0.543 0.667 0.667 CB 0.823 Z: 10 5.044 1.562 0.310 0.496 0.889 0.778 CB 0.928 7 residues pruned to eliminate duplicates Z: 28 19.092 1.800 0.683 0.469 0.963 0.593 CB 1.299 43 residues pruned to eliminate duplicates Z: 13 11.351 1.758 0.557 0.807 0.917 0.417 CB 0.999 13 residues pruned to eliminate duplicates Z: 21 12.189 1.779 0.417 0.537 0.900 0.650 CB 1.159 20 residues pruned to eliminate duplicates Z: 17 10.750 1.884 0.590 0.472 0.750 0.375 CB 1.230 15 residues pruned to eliminate duplicates Z: 11 6.712 1.686 0.713 0.331 0.800 0.500 CB 1.105 9 residues pruned to eliminate duplicates Z: 18 9.075 1.776 0.698 0.381 0.882 0.588 CB 0.939 29 residues pruned to eliminate duplicates Z: 9 10.289 1.751 0.670 0.786 0.750 0.375 CA 1.290 14 residues pruned to eliminate duplicates Z: 7 8.748 1.424 0.890 0.883 1.000 1.000 CA 0.960 7 residues pruned to eliminate duplicates Z: 6 6.388 1.493 0.289 0.801 1.000 0.800 CB 1.141 Z: 7 3.209 1.522 0.795 0.364 0.500 0.500 CB 1.110 Z: 7 10.032 1.969 0.318 0.903 1.000 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 12 17.654 1.893 0.673 0.794 1.000 0.727 CB 1.299 13 residues pruned to eliminate duplicates Z: 10 6.126 1.784 0.533 0.464 0.667 0.667 N 1.161 10 residues pruned to eliminate duplicates Z: 15 16.314 1.978 0.965 0.879 0.786 0.357 CB 1.035 15 residues pruned to eliminate duplicates Z: 8 4.904 1.526 0.653 0.352 1.000 0.429 CB 0.863 8 residues pruned to eliminate duplicates Z: 15 18.250 1.940 0.754 0.675 0.786 0.500 CB 1.553 15 residues pruned to eliminate duplicates Z: 15 19.246 1.991 0.591 0.928 0.929 0.786 CB 1.225 15 residues pruned to eliminate duplicates 6 1.730 1.687 0.510 0.297 0.400 0.400 CA 0.952 ? Z: 8 7.069 1.757 0.010 0.822 0.857 0.714 CA 1.328 8 residues pruned to eliminate duplicates Z: 18 8.568 1.730 0.474 0.343 0.824 0.353 CB 1.174 18 residues pruned to eliminate duplicates Z: 9 18.629 1.945 0.705 0.851 1.000 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 12 15.079 1.791 0.566 0.823 0.909 0.727 CB 1.348 12 residues pruned to eliminate duplicates Z: 7 6.925 1.624 0.458 0.742 1.000 0.500 CB 0.961 Z: 20 15.784 1.924 0.542 0.580 0.947 0.632 CB 1.194 20 residues pruned to eliminate duplicates Z: 6 2.216 1.502 0.326 0.265 0.800 0.400 CB 0.814 Z: 9 5.446 1.457 0.823 0.715 0.625 0.375 CA 0.955 9 residues pruned to eliminate duplicates Z: 7 11.386 1.578 0.891 0.834 1.000 0.833 CA 1.168 7 residues pruned to eliminate duplicates Z: 9 7.374 1.696 0.590 0.491 1.000 0.500 CB 0.975 Z: 22 10.509 1.665 0.469 0.509 0.810 0.571 CB 1.148 20 residues pruned to eliminate duplicates Z: 10 6.841 1.657 0.503 0.272 0.889 0.333 CB 1.334 10 residues pruned to eliminate duplicates Z: 21 22.619 1.957 0.842 0.631 0.850 0.600 CB 1.459 18 residues pruned to eliminate duplicates Z: 7 9.345 1.807 0.393 0.801 1.000 0.833 CA 1.165 9 residues pruned to eliminate duplicates Z: 7 6.875 1.592 0.449 0.816 1.000 0.833 CB 0.924 7 residues pruned to eliminate duplicates Z: 8 2.489 1.576 -0.334 0.517 1.000 0.857 CB 0.882 Z: 8 5.034 1.907 0.487 0.263 1.000 0.286 CB 0.879 7 residues pruned to eliminate duplicates Z: 13 8.080 1.733 0.608 0.515 0.667 0.250 CB 1.237 13 residues pruned to eliminate duplicates Z: 9 10.210 1.694 0.425 0.861 1.000 0.875 CB 1.100 9 residues pruned to eliminate duplicates Z: 14 11.153 1.555 0.823 0.552 0.846 0.615 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 2.846 1.623 1.188 0.100 0.600 0.600 CB 0.995 Z: 8 7.038 1.800 0.770 0.548 0.714 0.429 CB 1.116 11 residues pruned to eliminate duplicates Z: 6 3.249 1.636 0.378 0.451 0.600 0.600 CB 1.129 Z: 15 5.314 1.479 0.696 0.459 0.929 0.571 CB 0.636 15 residues pruned to eliminate duplicates Z: 9 8.553 1.852 0.654 0.447 0.750 0.500 CB 1.389 9 residues pruned to eliminate duplicates Z: 12 11.696 1.888 0.270 0.769 1.000 0.727 CB 1.159 12 residues pruned to eliminate duplicates 6 1.881 1.203 0.610 0.480 0.600 0.600 CA 0.738 ? Z: 10 10.910 1.712 0.876 0.695 0.778 0.444 CB 1.218 22 residues pruned to eliminate duplicates Z: 9 14.295 1.738 0.829 0.855 1.000 0.875 CA 1.173 9 residues pruned to eliminate duplicates Z: 26 16.282 1.822 0.477 0.539 0.880 0.560 CB 1.324 26 residues pruned to eliminate duplicates Z: 16 17.833 2.066 0.610 0.657 0.867 0.400 CB 1.380 16 residues pruned to eliminate duplicates Z: 8 3.372 1.472 0.376 0.290 0.714 0.571 CB 1.115 Z: 11 3.565 1.555 -0.018 0.353 0.900 0.600 CB 0.961 Z: 6 2.109 1.401 -0.237 0.427 0.800 0.600 N 1.190 Z: 7 4.609 1.571 -0.050 0.767 0.833 0.500 N 1.194 9 residues pruned to eliminate duplicates Z: 6 4.415 1.521 0.702 0.370 0.800 0.600 CA 1.096 6 residues pruned to eliminate duplicates Z: 6 4.318 1.505 0.764 0.331 0.800 0.600 C 1.095 Z: 13 11.547 1.836 0.640 0.571 0.833 0.750 CB 1.241 13 residues pruned to eliminate duplicates Z: 8 8.662 1.864 0.474 0.852 1.000 0.714 CB 0.881 21 residues pruned to eliminate duplicates Z: 6 3.181 1.454 0.728 0.512 0.800 0.600 CA 0.699 Z: 6 6.421 1.638 0.541 0.766 0.800 0.600 N 1.123 6 residues pruned to eliminate duplicates Z: 6 7.038 1.431 0.397 0.732 1.000 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 10 11.910 2.037 0.263 0.574 0.889 0.333 CB 1.617 10 residues pruned to eliminate duplicates Z: 14 8.269 1.774 0.512 0.366 0.846 0.462 CB 1.168 14 residues pruned to eliminate duplicates Z: 13 4.033 1.481 0.109 0.362 0.833 0.583 CB 0.987 12 residues pruned to eliminate duplicates 298 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 21 E: 10 F: 17 G: 13 H: 22 I: 48 J: 21 K: 45 L: 21 M: 31 N: 9 O: 6 P: 13 CC for partial structure against native data = 29.08 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.694, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.825, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.840, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.852, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.855, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.857, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.856, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.853, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2203 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 454 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 35.960 2.280 0.922 0.860 1.000 0.667 CB 1.742 B: 12 27.405 2.333 0.854 0.823 0.909 0.909 CB 1.588 C: 8 10.353 2.002 0.562 0.454 1.000 0.429 CB 1.312 D: 14 30.627 2.226 0.953 0.802 0.923 0.846 CA 1.626 14 residues pruned to eliminate duplicates E: 6 7.059 1.858 0.373 0.733 0.800 0.400 CB 1.255 F: 11 16.526 2.079 0.708 0.761 0.800 0.400 CB 1.459 G: 15 26.517 2.131 0.441 0.800 1.000 0.786 N 1.776 H: 11 21.578 2.266 0.696 0.743 0.800 0.300 CA 1.787 12 residues pruned to eliminate duplicates I: 8 23.635 2.472 0.929 0.759 0.857 0.429 CB 1.736 J: 9 21.678 2.251 0.873 0.818 0.875 0.500 CA 1.577 8 residues pruned to eliminate duplicates K: 9 17.301 2.191 0.780 0.879 0.750 0.750 CA 1.517 9 residues pruned to eliminate duplicates L: 20 13.250 2.072 0.564 0.459 0.842 0.526 CB 1.161 M: 12 26.757 2.340 0.712 0.813 0.909 0.818 CA 1.687 12 residues pruned to eliminate duplicates N: 11 11.331 2.181 0.435 0.613 0.700 0.400 CB 1.469 8 residues pruned to eliminate duplicates O: 8 33.622 2.533 1.157 0.886 1.000 0.714 CB 1.678 8 residues pruned to eliminate duplicates P: 11 29.972 2.615 0.522 0.896 1.000 0.900 CA 1.706 Q: 20 32.574 2.264 0.674 0.856 0.947 0.579 CB 1.535 R: 6 5.390 1.999 0.392 0.474 0.600 0.600 CA 1.483 6 residues pruned to eliminate duplicates S: 20 30.690 2.280 0.666 0.827 0.947 0.421 CB 1.475 11 residues pruned to eliminate duplicates T: 15 21.943 2.159 0.286 0.788 1.000 0.714 CA 1.639 15 residues pruned to eliminate duplicates U: 10 27.160 2.542 0.960 0.853 0.778 0.333 CB 1.727 10 residues pruned to eliminate duplicates V: 12 26.300 2.158 0.890 0.816 1.000 0.818 CA 1.478 W: 12 35.432 2.348 1.039 0.842 1.000 0.909 CB 1.662 12 residues pruned to eliminate duplicates X: 47 38.995 2.342 0.678 0.496 0.826 0.543 CB 1.778 35 residues pruned to eliminate duplicates Y: 9 21.614 2.420 0.789 0.539 1.000 0.750 CB 1.699 Z: 49 46.344 2.332 0.734 0.582 0.875 0.583 CB 1.748 47 residues pruned to eliminate duplicates Z: 10 13.082 2.016 0.774 0.685 0.778 0.333 CA 1.323 Z: 13 21.828 2.027 0.931 0.833 1.000 0.583 CA 1.208 13 residues pruned to eliminate duplicates Z: 18 32.672 2.392 0.519 0.879 0.941 0.529 CB 1.680 18 residues pruned to eliminate duplicates Z: 18 33.087 2.372 0.570 0.915 0.941 0.588 CB 1.618 18 residues pruned to eliminate duplicates Z: 12 26.381 2.398 0.879 0.758 0.818 0.455 CA 1.715 12 residues pruned to eliminate duplicates Z: 17 39.228 2.371 0.744 0.946 0.938 0.750 CA 1.750 20 residues pruned to eliminate duplicates Z: 15 25.706 2.162 0.684 0.670 0.929 0.571 CB 1.737 15 residues pruned to eliminate duplicates Z: 9 31.120 2.446 1.002 0.893 0.875 0.625 CA 1.843 9 residues pruned to eliminate duplicates Z: 20 33.663 2.257 0.817 0.896 0.895 0.474 CB 1.508 21 residues pruned to eliminate duplicates Z: 7 12.961 2.023 0.528 0.719 1.000 0.500 CA 1.404 Z: 45 47.623 2.368 0.748 0.551 0.932 0.568 CB 1.771 45 residues pruned to eliminate duplicates Z: 12 27.562 2.200 0.879 0.840 1.000 0.636 CA 1.499 12 residues pruned to eliminate duplicates Z: 15 11.152 1.880 0.335 0.743 0.786 0.429 CB 1.216 22 residues pruned to eliminate duplicates Z: 7 12.108 2.037 0.919 0.448 1.000 0.500 CB 1.335 Z: 19 29.601 2.355 0.317 0.912 0.944 0.722 CB 1.687 19 residues pruned to eliminate duplicates Z: 12 29.596 2.305 0.832 0.855 1.000 0.909 CB 1.560 12 residues pruned to eliminate duplicates Z: 13 12.113 1.876 0.417 0.718 0.833 0.333 CB 1.296 13 residues pruned to eliminate duplicates Z: 16 25.025 2.390 0.262 0.920 0.933 0.867 CB 1.617 16 residues pruned to eliminate duplicates Z: 9 14.846 2.206 0.322 0.845 0.875 0.625 CA 1.530 9 residues pruned to eliminate duplicates Z: 13 23.297 2.238 0.383 0.816 0.917 0.500 CB 1.801 13 residues pruned to eliminate duplicates Z: 10 11.781 2.081 0.133 0.723 0.778 0.111 CA 1.751 10 residues pruned to eliminate duplicates Z: 15 23.017 2.346 0.262 0.801 1.000 0.786 CA 1.596 15 residues pruned to eliminate duplicates Z: 13 18.347 2.165 0.453 0.775 0.917 0.417 CA 1.440 13 residues pruned to eliminate duplicates Z: 10 16.593 2.196 0.655 0.528 0.889 0.778 CB 1.666 10 residues pruned to eliminate duplicates Z: 36 42.660 2.388 0.850 0.502 0.886 0.429 CB 1.840 35 residues pruned to eliminate duplicates Z: 11 25.506 2.304 0.651 0.867 1.000 0.600 CA 1.551 11 residues pruned to eliminate duplicates Z: 7 11.994 2.047 0.293 0.537 1.000 0.333 C 1.784 Z: 13 28.835 2.249 1.058 0.779 1.000 0.667 CB 1.407 13 residues pruned to eliminate duplicates Z: 13 18.883 2.020 0.562 0.842 1.000 0.417 CA 1.287 13 residues pruned to eliminate duplicates Z: 7 7.527 1.906 0.490 0.312 1.000 0.500 CB 1.333 6 residues pruned to eliminate duplicates Z: 19 27.216 2.289 0.277 0.861 0.944 0.889 CB 1.708 19 residues pruned to eliminate duplicates Z: 12 35.222 2.395 1.066 0.862 1.000 0.636 CB 1.576 12 residues pruned to eliminate duplicates Z: 13 22.728 2.064 0.739 0.816 1.000 0.750 CB 1.389 Z: 18 36.845 2.274 0.957 0.915 0.941 0.647 CB 1.509 18 residues pruned to eliminate duplicates Z: 26 25.750 2.174 0.715 0.601 0.880 0.640 CB 1.426 15 residues pruned to eliminate duplicates Z: 12 9.310 1.914 0.780 0.429 0.727 0.545 CB 1.220 9 residues pruned to eliminate duplicates Z: 12 27.330 2.376 0.949 0.793 0.818 0.455 CB 1.681 12 residues pruned to eliminate duplicates Z: 14 29.960 2.182 1.085 0.804 1.000 0.769 CB 1.401 13 residues pruned to eliminate duplicates Z: 7 28.274 2.377 0.978 0.816 1.000 0.500 CA 1.866 7 residues pruned to eliminate duplicates Z: 12 34.215 2.372 1.064 0.881 1.000 0.909 CB 1.525 12 residues pruned to eliminate duplicates Z: 13 27.434 2.210 0.750 0.845 1.000 0.917 CA 1.523 13 residues pruned to eliminate duplicates Z: 12 32.092 2.324 1.216 0.829 1.000 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 23 17.517 2.028 0.647 0.430 0.864 0.545 CB 1.392 20 residues pruned to eliminate duplicates Z: 17 21.608 2.145 0.525 0.727 0.875 0.688 CA 1.538 9 residues pruned to eliminate duplicates Z: 9 24.789 2.168 0.971 0.820 1.000 0.625 CA 1.553 9 residues pruned to eliminate duplicates Z: 14 15.286 1.752 0.651 0.757 1.000 0.462 CB 1.166 14 residues pruned to eliminate duplicates Z: 18 31.223 2.360 0.622 0.878 0.941 0.588 CB 1.525 18 residues pruned to eliminate duplicates Z: 8 8.803 2.105 0.206 0.323 1.000 0.429 CB 1.593 8 residues pruned to eliminate duplicates Z: 37 42.529 2.388 0.681 0.588 0.889 0.639 CB 1.825 38 residues pruned to eliminate duplicates Z: 7 8.481 1.772 0.627 0.521 0.833 0.500 CA 1.412 Z: 27 28.019 2.144 0.796 0.530 0.962 0.692 CB 1.441 21 residues pruned to eliminate duplicates Z: 8 8.715 1.941 0.511 0.320 0.857 0.429 CA 1.597 8 residues pruned to eliminate duplicates Z: 11 21.205 2.311 0.541 0.845 0.900 0.800 CB 1.556 11 residues pruned to eliminate duplicates Z: 8 15.383 2.078 0.595 0.610 1.000 0.571 CB 1.581 8 residues pruned to eliminate duplicates Z: 11 18.136 1.842 0.784 0.839 0.900 0.800 CA 1.448 Z: 12 27.543 2.218 1.286 0.764 0.818 0.182 CB 1.584 17 residues pruned to eliminate duplicates Z: 12 25.532 2.195 0.825 0.753 1.000 0.545 CA 1.533 12 residues pruned to eliminate duplicates Z: 22 14.740 2.030 0.909 0.405 0.714 0.381 CB 1.284 25 residues pruned to eliminate duplicates Z: 35 38.467 2.419 0.555 0.546 0.882 0.647 CB 1.900 35 residues pruned to eliminate duplicates Z: 18 23.313 2.340 0.026 0.913 1.000 0.941 CB 1.666 18 residues pruned to eliminate duplicates Z: 41 27.067 2.088 0.622 0.434 0.850 0.450 CB 1.592 40 residues pruned to eliminate duplicates Z: 9 14.435 2.314 0.533 0.724 0.750 0.625 CA 1.568 Z: 17 21.051 2.309 0.288 0.883 0.875 0.438 CB 1.463 17 residues pruned to eliminate duplicates Z: 10 17.418 2.069 0.508 0.863 0.889 0.889 CB 1.536 10 residues pruned to eliminate duplicates Z: 11 31.460 2.357 0.830 0.822 0.900 0.600 CB 1.939 11 residues pruned to eliminate duplicates Z: 13 23.048 2.303 0.881 0.735 0.833 0.500 CB 1.491 13 residues pruned to eliminate duplicates Z: 18 24.702 2.347 0.154 0.883 0.941 0.647 CB 1.700 18 residues pruned to eliminate duplicates Z: 13 29.810 2.258 1.042 0.805 1.000 0.667 CB 1.430 13 residues pruned to eliminate duplicates Z: 12 26.850 2.165 0.881 0.857 1.000 0.818 CA 1.465 12 residues pruned to eliminate duplicates Z: 13 21.178 2.185 1.032 0.835 0.667 0.583 CB 1.547 13 residues pruned to eliminate duplicates Z: 10 14.469 2.014 0.446 0.826 0.889 0.778 CA 1.406 10 residues pruned to eliminate duplicates Z: 9 8.784 1.832 0.402 0.757 0.750 0.500 CB 1.282 Z: 13 20.373 2.206 0.191 0.787 1.000 0.750 CB 1.739 13 residues pruned to eliminate duplicates Z: 14 3.557 1.647 -0.237 0.359 0.923 0.462 CB 0.990 Z: 12 6.658 1.882 0.615 0.544 0.818 0.636 CB 0.773 8 residues pruned to eliminate duplicates Z: 12 5.508 1.796 0.192 0.408 0.818 0.545 CB 1.044 Z: 11 18.641 2.180 0.599 0.842 0.900 0.500 CB 1.401 11 residues pruned to eliminate duplicates Z: 37 33.823 2.188 0.638 0.640 0.861 0.667 CB 1.602 40 residues pruned to eliminate duplicates Z: 9 12.890 2.167 0.664 0.786 0.625 0.500 CA 1.572 9 residues pruned to eliminate duplicates Z: 38 27.354 2.123 0.578 0.551 0.919 0.676 CB 1.390 42 residues pruned to eliminate duplicates Z: 23 27.566 2.183 0.835 0.533 0.864 0.545 CB 1.644 23 residues pruned to eliminate duplicates Z: 10 18.037 2.329 0.676 0.462 1.000 0.667 CB 1.600 10 residues pruned to eliminate duplicates Z: 13 19.133 2.246 1.037 0.655 0.750 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 18 42.664 2.444 0.962 0.894 1.000 0.529 CB 1.549 17 residues pruned to eliminate duplicates Z: 24 20.944 2.074 0.676 0.487 0.913 0.739 CB 1.395 13 residues pruned to eliminate duplicates Z: 24 23.407 2.056 0.724 0.483 0.913 0.739 CB 1.535 25 residues pruned to eliminate duplicates Z: 19 21.582 2.261 0.073 0.814 1.000 0.667 CB 1.596 19 residues pruned to eliminate duplicates Z: 17 26.286 2.351 0.408 0.932 0.938 0.750 CB 1.479 17 residues pruned to eliminate duplicates Z: 13 21.754 2.098 0.568 0.833 1.000 0.833 CB 1.433 13 residues pruned to eliminate duplicates Z: 11 17.281 2.300 0.411 0.781 0.900 0.600 CB 1.461 11 residues pruned to eliminate duplicates Z: 9 16.459 1.930 0.724 0.865 0.875 0.750 CA 1.464 11 residues pruned to eliminate duplicates Z: 16 27.033 2.267 0.520 0.868 1.000 0.600 CB 1.480 16 residues pruned to eliminate duplicates Z: 28 12.797 1.891 0.546 0.426 0.778 0.556 CB 1.169 17 residues pruned to eliminate duplicates Z: 9 6.197 1.782 0.207 0.745 1.000 0.875 CB 0.818 9 residues pruned to eliminate duplicates Z: 9 18.329 2.231 0.562 0.842 1.000 0.750 CA 1.386 9 residues pruned to eliminate duplicates Z: 12 17.060 1.920 0.728 0.795 0.909 0.727 CB 1.317 12 residues pruned to eliminate duplicates Z: 11 24.618 2.261 0.583 0.879 0.900 0.300 CB 1.753 11 residues pruned to eliminate duplicates Z: 13 18.577 2.182 0.477 0.785 0.833 0.333 CB 1.554 13 residues pruned to eliminate duplicates Z: 10 11.866 1.943 0.569 0.665 1.000 0.556 CB 1.113 Z: 9 20.462 2.207 0.706 0.794 0.875 0.750 CB 1.697 9 residues pruned to eliminate duplicates Z: 14 13.421 1.810 0.815 0.508 0.923 0.615 CB 1.218 Z: 23 24.076 2.075 0.806 0.513 0.955 0.727 CB 1.416 23 residues pruned to eliminate duplicates Z: 7 9.316 2.280 0.063 0.877 0.833 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 19 38.481 2.304 0.818 0.898 1.000 0.778 CB 1.549 19 residues pruned to eliminate duplicates Z: 12 18.532 2.137 0.529 0.854 1.000 0.727 CB 1.263 12 residues pruned to eliminate duplicates Z: 12 14.663 1.865 0.812 0.820 0.818 0.636 CB 1.211 12 residues pruned to eliminate duplicates Z: 25 31.779 2.294 0.694 0.614 0.958 0.625 CB 1.563 22 residues pruned to eliminate duplicates Z: 6 7.722 1.869 0.298 0.493 1.000 0.800 CB 1.433 Z: 19 39.051 2.342 0.928 0.894 0.944 0.556 CB 1.547 19 residues pruned to eliminate duplicates Z: 10 5.902 2.007 -0.013 0.413 0.889 0.778 CB 1.224 Z: 19 34.260 2.422 0.629 0.863 0.944 0.778 CB 1.590 18 residues pruned to eliminate duplicates Z: 9 18.156 1.906 0.579 0.926 1.000 1.000 CB 1.495 9 residues pruned to eliminate duplicates Z: 7 6.116 1.606 0.104 0.768 1.000 0.667 CB 1.111 Z: 8 13.126 2.197 0.507 0.818 0.714 0.429 CA 1.591 8 residues pruned to eliminate duplicates Z: 19 28.131 2.360 0.401 0.865 1.000 0.778 CB 1.469 19 residues pruned to eliminate duplicates Z: 11 17.603 1.929 0.687 0.873 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 9 12.611 1.726 0.432 0.822 1.000 0.625 N 1.364 Z: 24 18.060 1.952 0.632 0.499 0.870 0.696 CB 1.361 14 residues pruned to eliminate duplicates Z: 10 7.165 1.567 0.989 0.477 0.778 0.556 CB 1.009 Z: 12 20.651 2.115 0.608 0.846 1.000 0.818 CB 1.360 12 residues pruned to eliminate duplicates Z: 10 22.896 2.264 0.689 0.826 1.000 0.778 CB 1.504 10 residues pruned to eliminate duplicates Z: 20 17.371 1.790 0.483 0.635 0.947 0.789 CB 1.395 20 residues pruned to eliminate duplicates Z: 16 33.559 2.442 0.679 0.907 0.933 0.400 CB 1.610 16 residues pruned to eliminate duplicates Z: 41 53.477 2.436 0.827 0.611 0.925 0.600 CB 1.847 41 residues pruned to eliminate duplicates Z: 20 8.816 1.746 0.364 0.391 0.789 0.526 CB 1.207 20 residues pruned to eliminate duplicates Z: 12 15.787 2.021 0.583 0.819 1.000 0.818 CB 1.128 12 residues pruned to eliminate duplicates Z: 12 23.393 2.452 0.411 0.765 1.000 0.727 CB 1.611 12 residues pruned to eliminate duplicates Z: 12 25.581 2.226 0.612 0.864 1.000 0.636 CB 1.576 12 residues pruned to eliminate duplicates Z: 10 8.900 1.805 0.559 0.825 0.667 0.444 CB 1.193 10 residues pruned to eliminate duplicates Z: 10 19.323 1.859 0.871 0.794 1.000 0.556 CB 1.431 10 residues pruned to eliminate duplicates Z: 6 7.734 1.896 0.937 0.669 0.800 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 8 15.994 2.004 1.006 0.795 0.857 0.714 CB 1.355 8 residues pruned to eliminate duplicates Z: 33 31.417 2.177 0.566 0.629 0.875 0.625 CB 1.649 36 residues pruned to eliminate duplicates Z: 15 51.322 2.493 1.201 0.944 1.000 0.714 CB 1.730 15 residues pruned to eliminate duplicates Z: 8 18.614 2.140 0.617 0.883 1.000 0.857 CB 1.470 8 residues pruned to eliminate duplicates Z: 19 27.055 2.252 0.379 0.867 0.944 0.833 CB 1.590 19 residues pruned to eliminate duplicates Z: 14 20.730 2.194 0.701 0.792 0.846 0.538 CA 1.410 14 residues pruned to eliminate duplicates Z: 6 9.343 1.965 0.405 0.614 1.000 0.800 N 1.358 Z: 6 7.208 1.712 0.595 0.825 0.800 0.800 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 12.447 1.883 0.524 0.800 1.000 0.600 CA 1.493 6 residues pruned to eliminate duplicates Z: 11 19.876 1.889 0.637 0.925 1.000 1.000 CA 1.427 11 residues pruned to eliminate duplicates Z: 7 8.178 1.805 0.479 0.500 0.833 0.667 CB 1.501 6 residues pruned to eliminate duplicates Z: 10 17.175 2.019 0.395 0.902 1.000 0.889 CB 1.449 10 residues pruned to eliminate duplicates Z: 9 6.463 1.653 0.407 0.875 1.000 0.750 CB 0.714 Z: 6 3.579 1.914 0.074 0.659 0.800 0.800 CB 0.840 Z: 25 10.386 1.753 0.452 0.393 0.792 0.500 CB 1.179 18 residues pruned to eliminate duplicates Z: 29 19.403 1.975 0.595 0.512 0.821 0.536 CB 1.400 29 residues pruned to eliminate duplicates Z: 6 2.722 1.325 0.183 0.778 1.000 0.800 CB 0.607 6 residues pruned to eliminate duplicates Z: 13 29.613 2.274 0.871 0.805 1.000 0.750 CA 1.540 13 residues pruned to eliminate duplicates Z: 12 8.880 1.695 0.487 0.777 0.727 0.636 N 1.144 10 residues pruned to eliminate duplicates Z: 23 21.334 2.079 0.589 0.526 0.909 0.682 CB 1.476 22 residues pruned to eliminate duplicates Z: 10 7.108 1.848 0.566 0.448 1.000 0.444 CB 0.864 Z: 22 19.243 2.182 0.472 0.499 0.857 0.476 CB 1.526 22 residues pruned to eliminate duplicates Z: 6 2.752 1.366 0.569 0.279 0.800 0.400 O 0.922 Z: 16 16.317 2.038 0.622 0.656 0.933 0.600 CB 1.182 16 residues pruned to eliminate duplicates Z: 11 13.890 2.034 0.452 0.867 1.000 0.700 CB 1.088 11 residues pruned to eliminate duplicates Z: 9 12.586 1.852 0.283 0.848 1.000 0.750 CA 1.390 22 residues pruned to eliminate duplicates Z: 12 21.553 2.131 0.625 0.823 1.000 0.909 CB 1.419 12 residues pruned to eliminate duplicates Z: 29 13.946 1.823 0.684 0.471 0.929 0.536 CB 0.953 36 residues pruned to eliminate duplicates Z: 38 49.263 2.344 1.030 0.605 0.919 0.541 CB 1.677 36 residues pruned to eliminate duplicates Z: 13 20.900 2.057 0.551 0.845 1.000 0.833 CA 1.406 13 residues pruned to eliminate duplicates Z: 14 15.810 2.237 0.639 0.404 0.846 0.462 CB 1.564 10 residues pruned to eliminate duplicates Z: 18 35.669 2.351 0.989 0.908 0.824 0.294 CB 1.596 18 residues pruned to eliminate duplicates Z: 23 18.689 1.929 0.695 0.429 1.000 0.591 CB 1.312 23 residues pruned to eliminate duplicates Z: 6 2.177 1.245 0.488 0.393 0.600 0.400 CB 0.981 Z: 29 24.519 2.107 0.587 0.547 0.893 0.679 CB 1.482 29 residues pruned to eliminate duplicates Z: 8 4.819 1.465 0.041 0.676 0.857 0.714 CB 1.186 15 residues pruned to eliminate duplicates Z: 9 9.607 1.701 0.349 0.629 1.000 0.625 N 1.311 9 residues pruned to eliminate duplicates Z: 10 21.760 2.312 0.598 0.816 0.889 0.778 CA 1.679 10 residues pruned to eliminate duplicates Z: 8 15.074 2.065 0.858 0.864 0.857 0.857 CA 1.270 8 residues pruned to eliminate duplicates Z: 10 11.688 2.120 0.428 0.760 0.667 0.556 CB 1.531 10 residues pruned to eliminate duplicates Z: 27 13.483 2.048 0.449 0.332 0.846 0.500 CB 1.266 15 residues pruned to eliminate duplicates Z: 12 19.896 1.936 0.697 0.807 1.000 0.636 CB 1.397 12 residues pruned to eliminate duplicates Z: 10 6.186 1.714 0.839 0.350 0.778 0.333 CA 0.990 Z: 20 14.529 1.996 0.654 0.548 0.789 0.368 CB 1.221 20 residues pruned to eliminate duplicates Z: 12 3.495 1.518 0.537 0.214 0.545 0.273 CB 1.159 10 residues pruned to eliminate duplicates Z: 8 12.094 1.917 0.522 0.743 0.857 0.571 N 1.471 11 residues pruned to eliminate duplicates Z: 7 5.563 1.726 0.230 0.751 1.000 0.667 CB 0.856 7 residues pruned to eliminate duplicates Z: 12 19.183 1.970 0.749 0.776 0.909 0.636 CB 1.448 12 residues pruned to eliminate duplicates Z: 20 27.231 2.214 0.654 0.660 0.947 0.842 CB 1.552 20 residues pruned to eliminate duplicates Z: 22 31.989 2.355 0.619 0.635 0.952 0.429 CA 1.693 28 residues pruned to eliminate duplicates Z: 19 26.997 2.323 0.575 0.636 0.944 0.667 CB 1.620 19 residues pruned to eliminate duplicates Z: 6 9.236 1.950 0.552 0.622 1.000 0.600 N 1.216 6 residues pruned to eliminate duplicates Z: 9 18.536 2.345 0.522 0.841 0.875 0.500 CA 1.564 9 residues pruned to eliminate duplicates Z: 15 27.350 2.282 0.611 0.780 1.000 0.929 CB 1.554 15 residues pruned to eliminate duplicates Z: 20 20.111 2.193 0.568 0.575 0.789 0.579 CB 1.582 20 residues pruned to eliminate duplicates Z: 16 10.568 1.764 0.483 0.559 0.867 0.667 CB 1.137 26 residues pruned to eliminate duplicates Z: 37 42.223 2.228 0.726 0.665 0.917 0.639 CB 1.713 34 residues pruned to eliminate duplicates Z: 11 16.751 2.029 0.669 0.752 0.900 0.500 CB 1.388 11 residues pruned to eliminate duplicates Z: 9 11.620 2.325 0.394 0.814 0.625 0.375 CB 1.543 9 residues pruned to eliminate duplicates Z: 12 9.119 1.501 0.404 0.716 1.000 0.545 CB 1.073 12 residues pruned to eliminate duplicates Z: 11 21.923 1.918 0.946 0.914 0.900 0.600 CB 1.460 11 residues pruned to eliminate duplicates Z: 11 22.360 1.922 0.767 0.894 1.000 0.700 CA 1.493 11 residues pruned to eliminate duplicates Z: 33 38.458 2.312 0.520 0.650 1.000 0.656 CB 1.683 33 residues pruned to eliminate duplicates Z: 51 55.158 2.301 0.940 0.663 0.940 0.600 CB 1.598 51 residues pruned to eliminate duplicates Z: 9 10.665 1.690 0.603 0.743 0.875 0.375 CB 1.281 17 residues pruned to eliminate duplicates Z: 8 6.053 1.809 0.247 0.466 0.857 0.714 CA 1.224 8 residues pruned to eliminate duplicates Z: 14 6.742 1.647 0.448 0.409 0.769 0.538 CB 1.122 14 residues pruned to eliminate duplicates Z: 34 40.614 2.373 0.593 0.579 0.879 0.636 CB 1.972 34 residues pruned to eliminate duplicates Z: 12 10.296 1.686 0.204 0.731 1.000 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 6 4.196 1.080 1.452 0.771 0.800 0.600 O 0.697 Z: 7 5.980 1.735 0.854 0.340 0.667 0.500 CB 1.356 Z: 31 10.874 1.709 0.322 0.461 0.900 0.567 CB 1.016 18 residues pruned to eliminate duplicates Z: 11 14.204 1.857 0.873 0.834 0.900 0.800 CB 1.076 11 residues pruned to eliminate duplicates Z: 39 49.900 2.296 0.822 0.691 0.947 0.684 CB 1.715 39 residues pruned to eliminate duplicates Z: 36 41.187 2.305 0.616 0.671 0.971 0.629 CB 1.644 36 residues pruned to eliminate duplicates Z: 14 22.060 2.007 0.811 0.679 1.000 0.615 CB 1.428 14 residues pruned to eliminate duplicates Z: 7 4.500 1.432 0.074 0.746 0.833 0.500 N 1.150 Z: 6 5.159 1.620 0.460 0.659 1.000 0.400 N 0.841 Z: 11 20.030 2.608 0.183 0.914 0.900 0.800 CA 1.613 11 residues pruned to eliminate duplicates Z: 7 5.545 1.647 0.553 0.436 0.833 0.333 CB 1.135 7 residues pruned to eliminate duplicates Z: 10 11.935 1.906 0.717 0.792 0.889 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 3.955 1.623 0.194 0.747 0.833 0.833 CB 0.802 7 residues pruned to eliminate duplicates Z: 7 5.291 1.294 0.547 0.823 1.000 0.833 CA 0.815 7 residues pruned to eliminate duplicates Z: 21 16.957 2.006 0.707 0.444 0.850 0.750 CB 1.380 21 residues pruned to eliminate duplicates Z: 6 8.012 1.896 0.649 0.679 1.000 0.600 CB 0.971 Z: 12 22.579 1.948 0.875 0.782 1.000 0.727 CB 1.455 12 residues pruned to eliminate duplicates Z: 10 14.267 1.959 0.340 0.865 0.889 0.778 CA 1.493 10 residues pruned to eliminate duplicates Z: 10 16.500 2.098 0.649 0.744 0.889 0.444 CB 1.438 Z: 26 34.141 2.402 0.518 0.576 0.880 0.680 CB 1.977 26 residues pruned to eliminate duplicates Z: 11 14.093 1.880 0.471 0.895 1.000 0.900 CB 1.155 11 residues pruned to eliminate duplicates Z: 25 21.342 2.064 0.686 0.563 0.792 0.500 CA 1.488 25 residues pruned to eliminate duplicates Z: 9 11.375 1.922 0.544 0.781 0.875 0.375 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 5.114 1.781 0.121 0.391 1.000 0.571 CB 1.087 8 residues pruned to eliminate duplicates Z: 9 12.654 1.795 0.490 0.861 0.875 0.625 CB 1.405 12 residues pruned to eliminate duplicates Z: 13 30.881 2.250 1.065 0.854 0.833 0.417 CA 1.701 13 residues pruned to eliminate duplicates Z: 19 12.517 1.818 0.630 0.308 0.889 0.500 CB 1.385 19 residues pruned to eliminate duplicates Z: 27 28.348 2.181 0.724 0.642 0.808 0.654 CA 1.602 27 residues pruned to eliminate duplicates Z: 9 2.899 1.869 0.480 0.183 0.500 0.250 CB 1.085 9 residues pruned to eliminate duplicates Z: 19 28.639 2.257 0.944 0.820 0.944 0.611 CB 1.234 19 residues pruned to eliminate duplicates Z: 13 10.997 2.013 0.594 0.306 0.917 0.500 CB 1.338 13 residues pruned to eliminate duplicates Z: 10 14.259 1.932 0.461 0.834 1.000 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 26 34.620 2.243 0.691 0.650 0.960 0.600 CB 1.654 26 residues pruned to eliminate duplicates Z: 10 7.679 1.722 0.490 0.379 0.778 0.444 C 1.458 7 residues pruned to eliminate duplicates Z: 12 12.557 1.702 0.512 0.856 0.818 0.727 N 1.325 12 residues pruned to eliminate duplicates Z: 8 13.745 1.894 0.433 0.877 0.857 0.857 CB 1.622 8 residues pruned to eliminate duplicates Z: 12 34.854 2.333 0.962 0.863 1.000 0.909 CB 1.684 12 residues pruned to eliminate duplicates Z: 7 5.562 1.373 -0.007 0.857 1.000 0.833 O 1.227 7 residues pruned to eliminate duplicates Z: 11 5.566 1.367 0.780 0.434 0.800 0.600 CB 0.968 Z: 7 5.388 1.652 0.431 0.372 0.833 0.333 N 1.280 Z: 6 7.213 1.620 0.397 0.835 1.000 0.600 CB 1.067 Z: 9 16.474 2.163 0.859 0.853 0.875 0.500 CA 1.223 9 residues pruned to eliminate duplicates Z: 7 4.873 1.381 0.472 0.601 0.833 0.667 O 1.067 Z: 12 3.359 1.489 0.249 0.258 0.818 0.455 CB 0.877 12 residues pruned to eliminate duplicates Z: 12 13.737 1.997 0.488 0.807 0.727 0.364 CB 1.466 12 residues pruned to eliminate duplicates Z: 9 6.029 1.904 0.658 0.370 0.750 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 6 4.856 1.542 0.913 0.411 0.800 0.600 CA 1.011 Z: 7 4.081 1.754 0.110 0.363 0.667 0.500 N 1.487 Z: 14 10.018 1.561 0.435 0.529 1.000 0.462 CB 1.205 7 residues pruned to eliminate duplicates Z: 15 11.150 1.831 0.999 0.387 0.714 0.571 CB 1.285 12 residues pruned to eliminate duplicates 7 1.308 1.090 0.594 0.610 1.000 0.667 CB 0.277 ? Z: 8 10.507 1.828 1.017 0.466 0.714 0.571 CB 1.561 8 residues pruned to eliminate duplicates Z: 8 3.077 1.856 -0.180 0.419 0.714 0.571 CB 1.164 Z: 8 2.589 1.605 0.056 0.330 0.857 0.429 CB 0.812 8 residues pruned to eliminate duplicates Z: 14 17.290 2.028 0.607 0.711 0.846 0.615 CB 1.437 14 residues pruned to eliminate duplicates Z: 30 31.687 2.146 0.698 0.597 0.931 0.621 CB 1.581 29 residues pruned to eliminate duplicates Z: 9 12.386 2.081 0.372 0.617 1.000 0.625 CB 1.373 15 residues pruned to eliminate duplicates Z: 9 4.309 1.559 0.520 0.320 0.750 0.375 C 1.046 Z: 12 13.922 1.875 0.707 0.785 0.818 0.364 CB 1.248 11 residues pruned to eliminate duplicates Z: 8 3.027 1.673 0.762 0.432 0.714 0.286 CB 0.583 Z: 10 28.427 2.317 0.635 0.819 1.000 0.556 CA 1.897 12 residues pruned to eliminate duplicates Z: 10 11.505 1.681 0.328 0.881 0.889 0.667 O 1.400 10 residues pruned to eliminate duplicates Z: 24 35.023 2.245 0.832 0.630 0.913 0.652 CA 1.722 24 residues pruned to eliminate duplicates Z: 15 9.949 1.521 0.486 0.596 0.929 0.571 CB 1.155 15 residues pruned to eliminate duplicates Z: 9 6.649 1.588 0.267 0.809 1.000 0.750 CB 0.893 9 residues pruned to eliminate duplicates Z: 20 33.761 2.272 0.730 0.911 0.947 0.842 CB 1.474 20 residues pruned to eliminate duplicates Z: 27 24.550 2.082 0.684 0.555 0.923 0.654 CB 1.410 27 residues pruned to eliminate duplicates Z: 7 7.337 1.460 0.273 0.815 1.000 1.000 CA 1.225 7 residues pruned to eliminate duplicates Z: 10 11.266 1.691 0.353 0.847 0.889 0.889 N 1.371 10 residues pruned to eliminate duplicates Z: 12 10.877 2.159 0.427 0.282 0.909 0.545 CA 1.498 12 residues pruned to eliminate duplicates Z: 7 6.589 1.489 0.075 0.776 1.000 0.833 N 1.317 7 residues pruned to eliminate duplicates 6 1.581 1.236 0.590 0.241 0.600 0.200 O 0.809 ? Z: 8 10.531 1.700 0.506 0.728 1.000 0.429 N 1.266 8 residues pruned to eliminate duplicates Z: 8 15.472 1.951 0.337 0.819 1.000 0.857 CA 1.700 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.622 1.850 0.318 0.544 0.875 0.500 CB 1.051 9 residues pruned to eliminate duplicates Z: 11 8.426 1.900 0.574 0.409 0.900 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 15 11.860 2.096 0.531 0.529 0.857 0.857 CB 1.120 15 residues pruned to eliminate duplicates Z: 40 30.702 2.156 0.628 0.551 0.974 0.744 CB 1.367 38 residues pruned to eliminate duplicates Z: 9 9.367 1.613 1.053 0.921 1.000 0.875 CB 0.704 9 residues pruned to eliminate duplicates Z: 7 6.135 1.738 0.420 0.809 1.000 0.500 CB 0.776 7 residues pruned to eliminate duplicates Z: 13 6.683 1.542 0.502 0.645 1.000 0.833 CB 0.727 13 residues pruned to eliminate duplicates Z: 11 6.123 1.588 0.492 0.581 1.000 0.600 CB 0.756 11 residues pruned to eliminate duplicates Z: 37 38.617 2.227 0.718 0.574 0.917 0.528 CA 1.709 37 residues pruned to eliminate duplicates Z: 14 23.227 1.985 0.907 0.590 0.923 0.692 CA 1.691 10 residues pruned to eliminate duplicates Z: 11 20.841 2.164 0.847 0.680 0.800 0.300 CB 1.747 11 residues pruned to eliminate duplicates Z: 12 15.519 1.991 0.677 0.496 0.818 0.455 CA 1.719 12 residues pruned to eliminate duplicates Z: 12 16.277 1.990 0.743 0.559 0.818 0.455 CB 1.633 12 residues pruned to eliminate duplicates Z: 13 20.252 2.081 0.696 0.509 0.917 0.667 CB 1.791 13 residues pruned to eliminate duplicates Z: 15 19.182 2.009 0.934 0.674 0.857 0.571 CB 1.312 15 residues pruned to eliminate duplicates Z: 35 38.438 2.303 0.636 0.671 0.912 0.676 CB 1.638 35 residues pruned to eliminate duplicates Z: 35 45.822 2.336 0.743 0.695 1.000 0.441 CB 1.616 35 residues pruned to eliminate duplicates Z: 35 47.604 2.313 0.814 0.720 0.971 0.647 CB 1.644 36 residues pruned to eliminate duplicates Z: 18 27.682 2.370 0.617 0.898 0.882 0.588 CB 1.420 18 residues pruned to eliminate duplicates Z: 37 43.327 2.280 0.829 0.672 0.944 0.611 CB 1.565 37 residues pruned to eliminate duplicates Z: 36 45.640 2.279 0.817 0.679 1.000 0.543 CB 1.581 34 residues pruned to eliminate duplicates Z: 19 31.721 2.281 0.487 0.871 1.000 0.444 CB 1.608 19 residues pruned to eliminate duplicates Z: 36 45.492 2.340 0.792 0.691 0.971 0.657 CB 1.585 36 residues pruned to eliminate duplicates Z: 45 35.235 2.109 0.789 0.582 0.977 0.523 CB 1.331 45 residues pruned to eliminate duplicates Z: 36 44.270 2.332 0.856 0.686 0.914 0.514 CB 1.595 36 residues pruned to eliminate duplicates Z: 36 50.906 2.320 0.923 0.714 1.000 0.657 CB 1.588 35 residues pruned to eliminate duplicates Z: 20 35.307 2.235 0.892 0.866 1.000 0.421 CB 1.402 20 residues pruned to eliminate duplicates Z: 36 46.479 2.337 0.810 0.683 0.971 0.629 CB 1.617 36 residues pruned to eliminate duplicates Z: 38 40.202 2.235 0.834 0.649 0.892 0.649 CB 1.573 38 residues pruned to eliminate duplicates Z: 22 29.344 2.217 0.670 0.827 0.952 0.571 CB 1.368 22 residues pruned to eliminate duplicates Z: 38 39.626 2.275 0.788 0.655 0.919 0.514 CB 1.510 38 residues pruned to eliminate duplicates Z: 37 45.270 2.271 0.910 0.663 0.972 0.556 CB 1.538 37 residues pruned to eliminate duplicates Z: 36 45.993 2.316 0.870 0.685 0.971 0.543 CB 1.559 37 residues pruned to eliminate duplicates Z: 6 5.771 1.455 0.721 0.480 1.000 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 12 7.655 1.897 0.260 0.578 0.909 0.818 CB 0.985 12 residues pruned to eliminate duplicates Z: 13 7.381 1.760 0.238 0.532 0.917 0.917 CB 1.033 13 residues pruned to eliminate duplicates Z: 13 6.840 1.787 0.399 0.404 0.750 0.583 CB 1.166 13 residues pruned to eliminate duplicates Z: 13 6.748 1.853 0.122 0.576 0.917 0.833 CB 0.950 13 residues pruned to eliminate duplicates Z: 12 5.927 1.894 0.088 0.496 0.909 0.636 CB 0.957 12 residues pruned to eliminate duplicates Z: 11 5.505 1.962 -0.021 0.421 0.900 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 10 4.220 1.849 0.096 0.354 0.889 0.556 CB 0.915 10 residues pruned to eliminate duplicates Z: 18 26.390 2.258 0.703 0.655 0.941 0.588 CB 1.531 18 residues pruned to eliminate duplicates Z: 23 23.522 2.218 0.689 0.505 0.864 0.682 CB 1.542 23 residues pruned to eliminate duplicates Z: 42 24.989 2.094 0.625 0.550 0.854 0.488 CB 1.279 42 residues pruned to eliminate duplicates Z: 26 27.460 2.172 0.657 0.549 0.960 0.640 CB 1.516 26 residues pruned to eliminate duplicates Z: 27 24.642 2.162 0.628 0.513 0.923 0.692 CB 1.469 27 residues pruned to eliminate duplicates Z: 17 24.640 2.135 0.764 0.706 0.938 0.688 CB 1.447 17 residues pruned to eliminate duplicates Z: 25 27.341 2.182 0.763 0.510 1.000 0.542 CB 1.436 25 residues pruned to eliminate duplicates Z: 25 26.586 2.157 0.646 0.562 0.958 0.792 CB 1.502 25 residues pruned to eliminate duplicates Z: 30 26.692 2.109 0.696 0.526 0.931 0.690 CB 1.451 30 residues pruned to eliminate duplicates Z: 26 29.416 2.108 0.921 0.566 0.960 0.680 CB 1.419 26 residues pruned to eliminate duplicates Z: 30 30.994 2.179 0.875 0.534 0.897 0.552 CB 1.520 30 residues pruned to eliminate duplicates Z: 25 27.681 2.191 0.833 0.524 0.958 0.708 CB 1.434 25 residues pruned to eliminate duplicates Z: 34 28.566 2.125 0.878 0.529 0.879 0.545 CB 1.378 34 residues pruned to eliminate duplicates Z: 38 28.489 2.143 0.699 0.538 0.892 0.703 CB 1.390 38 residues pruned to eliminate duplicates Z: 27 21.608 2.148 0.520 0.499 0.885 0.615 CB 1.469 27 residues pruned to eliminate duplicates Z: 16 23.875 2.138 0.782 0.640 0.933 0.667 CA 1.520 16 residues pruned to eliminate duplicates Z: 35 40.183 2.330 0.534 0.709 0.971 0.765 CB 1.643 35 residues pruned to eliminate duplicates Z: 38 34.548 2.211 0.609 0.644 0.892 0.649 CB 1.565 38 residues pruned to eliminate duplicates Z: 35 41.689 2.234 0.821 0.608 0.971 0.735 CB 1.635 35 residues pruned to eliminate duplicates Z: 36 41.839 2.291 0.613 0.676 0.971 0.771 CB 1.675 36 residues pruned to eliminate duplicates Z: 36 40.869 2.225 0.718 0.595 0.971 0.600 CB 1.699 36 residues pruned to eliminate duplicates Z: 18 24.528 2.281 0.778 0.492 0.882 0.529 CB 1.675 18 residues pruned to eliminate duplicates Z: 39 35.388 2.233 0.489 0.621 0.974 0.737 CB 1.582 39 residues pruned to eliminate duplicates Z: 35 46.689 2.311 0.774 0.701 0.971 0.618 CB 1.675 35 residues pruned to eliminate duplicates Z: 20 23.144 2.127 0.969 0.532 0.842 0.368 CB 1.459 20 residues pruned to eliminate duplicates Z: 36 46.115 2.301 0.748 0.678 0.971 0.629 CB 1.692 36 residues pruned to eliminate duplicates Z: 30 27.025 2.067 0.709 0.559 0.862 0.552 CA 1.555 23 residues pruned to eliminate duplicates Z: 6 4.437 1.475 0.692 0.474 0.800 0.600 O 1.020 Z: 8 10.132 2.406 0.314 0.670 0.714 0.714 CA 1.449 14 residues pruned to eliminate duplicates Z: 22 31.590 2.343 0.796 0.607 0.857 0.429 CA 1.727 22 residues pruned to eliminate duplicates Z: 23 31.722 2.314 0.779 0.617 0.909 0.591 CA 1.619 23 residues pruned to eliminate duplicates Z: 23 28.773 2.321 0.653 0.618 0.818 0.636 CB 1.748 23 residues pruned to eliminate duplicates Z: 41 33.484 2.130 0.667 0.565 0.875 0.525 CB 1.601 41 residues pruned to eliminate duplicates Z: 29 32.898 2.159 0.859 0.581 0.929 0.500 CB 1.542 29 residues pruned to eliminate duplicates Z: 22 33.252 2.334 0.886 0.611 0.857 0.524 CA 1.732 22 residues pruned to eliminate duplicates Z: 22 33.881 2.322 0.844 0.634 0.905 0.524 CA 1.683 22 residues pruned to eliminate duplicates Z: 22 32.899 2.321 0.917 0.639 0.857 0.571 CA 1.653 22 residues pruned to eliminate duplicates Z: 25 31.280 2.208 0.827 0.578 0.875 0.583 CA 1.678 25 residues pruned to eliminate duplicates Z: 24 29.944 2.266 0.821 0.617 0.826 0.478 CB 1.639 24 residues pruned to eliminate duplicates Z: 23 34.745 2.234 0.833 0.618 0.909 0.545 CA 1.780 23 residues pruned to eliminate duplicates Z: 22 31.225 2.343 0.787 0.629 0.857 0.667 CA 1.682 22 residues pruned to eliminate duplicates Z: 39 34.903 2.152 0.769 0.585 0.842 0.500 CB 1.628 39 residues pruned to eliminate duplicates Z: 25 32.881 2.235 0.860 0.627 0.833 0.625 CA 1.719 25 residues pruned to eliminate duplicates Z: 22 34.777 2.364 0.824 0.643 0.905 0.524 CA 1.701 22 residues pruned to eliminate duplicates Z: 22 34.776 2.303 0.934 0.692 0.857 0.667 CA 1.668 22 residues pruned to eliminate duplicates Z: 29 28.575 2.107 0.742 0.599 0.893 0.607 CA 1.499 29 residues pruned to eliminate duplicates Z: 14 13.864 2.082 0.585 0.607 0.923 0.846 CB 1.140 14 residues pruned to eliminate duplicates Z: 34 26.775 2.106 0.636 0.503 0.909 0.697 CA 1.484 34 residues pruned to eliminate duplicates Z: 15 10.942 2.116 0.550 0.542 0.857 0.786 CB 0.998 13 residues pruned to eliminate duplicates Z: 15 22.140 2.159 0.788 0.652 0.929 0.571 CA 1.432 15 residues pruned to eliminate duplicates Z: 44 41.620 2.259 0.573 0.629 0.930 0.628 CB 1.700 44 residues pruned to eliminate duplicates Z: 51 50.736 2.306 0.710 0.640 0.960 0.600 CB 1.662 51 residues pruned to eliminate duplicates Z: 46 50.959 2.375 0.768 0.677 0.933 0.644 CB 1.648 46 residues pruned to eliminate duplicates Z: 34 47.517 2.442 0.777 0.675 0.939 0.727 CB 1.727 34 residues pruned to eliminate duplicates Z: 50 52.614 2.323 0.727 0.680 0.959 0.551 CB 1.655 50 residues pruned to eliminate duplicates Z: 33 52.327 2.464 0.906 0.659 0.969 0.562 CB 1.754 33 residues pruned to eliminate duplicates Z: 45 53.396 2.408 0.799 0.637 0.932 0.568 CB 1.753 45 residues pruned to eliminate duplicates Z: 27 46.438 2.537 0.766 0.668 0.962 0.577 CB 1.809 27 residues pruned to eliminate duplicates Z: 51 50.709 2.309 0.769 0.636 0.920 0.620 CB 1.679 51 residues pruned to eliminate duplicates Z: 49 51.009 2.342 0.720 0.659 0.958 0.688 CB 1.646 49 residues pruned to eliminate duplicates Z: 49 49.361 2.330 0.693 0.661 0.958 0.688 CB 1.623 49 residues pruned to eliminate duplicates Z: 49 53.086 2.340 0.798 0.647 0.938 0.583 CB 1.694 49 residues pruned to eliminate duplicates Z: 46 48.020 2.336 0.684 0.657 0.956 0.667 CB 1.646 46 residues pruned to eliminate duplicates Z: 33 55.947 2.518 0.962 0.691 0.969 0.719 CB 1.735 33 residues pruned to eliminate duplicates Z: 50 56.872 2.312 0.851 0.680 0.959 0.673 CB 1.676 50 residues pruned to eliminate duplicates Z: 53 47.373 2.248 0.738 0.640 0.942 0.596 CB 1.566 53 residues pruned to eliminate duplicates Z: 38 57.717 2.475 0.913 0.705 0.973 0.811 CB 1.709 38 residues pruned to eliminate duplicates Z: 34 51.426 2.458 0.891 0.685 0.939 0.667 CB 1.730 34 residues pruned to eliminate duplicates Z: 43 46.176 2.318 0.714 0.656 0.929 0.714 CB 1.670 43 residues pruned to eliminate duplicates Z: 51 50.296 2.298 0.709 0.640 0.960 0.640 CB 1.655 51 residues pruned to eliminate duplicates Z: 35 39.087 2.412 0.650 0.633 0.882 0.676 CB 1.685 35 residues pruned to eliminate duplicates Z: 50 48.970 2.319 0.760 0.637 0.918 0.673 CB 1.641 50 residues pruned to eliminate duplicates Z: 35 48.469 2.453 0.798 0.688 0.941 0.706 CB 1.685 35 residues pruned to eliminate duplicates Z: 50 49.712 2.323 0.770 0.639 0.918 0.673 CB 1.651 50 residues pruned to eliminate duplicates Z: 51 53.706 2.291 0.875 0.654 0.940 0.680 CB 1.629 51 residues pruned to eliminate duplicates Z: 39 54.534 2.441 0.994 0.668 0.921 0.684 CB 1.690 39 residues pruned to eliminate duplicates Z: 50 53.577 2.317 0.876 0.650 0.939 0.653 CB 1.630 50 residues pruned to eliminate duplicates Z: 50 54.368 2.310 0.938 0.656 0.939 0.469 CB 1.599 50 residues pruned to eliminate duplicates Z: 50 49.092 2.326 0.715 0.654 0.918 0.612 CB 1.659 50 residues pruned to eliminate duplicates Z: 49 53.820 2.341 0.918 0.654 0.917 0.583 CB 1.635 49 residues pruned to eliminate duplicates Z: 45 43.716 2.300 0.797 0.622 0.886 0.636 CB 1.603 45 residues pruned to eliminate duplicates Z: 50 54.460 2.318 0.874 0.662 0.918 0.714 CB 1.678 50 residues pruned to eliminate duplicates Z: 11 13.865 1.948 0.784 0.487 0.800 0.400 CB 1.598 11 residues pruned to eliminate duplicates Z: 12 13.988 1.962 0.539 0.534 0.909 0.364 CB 1.486 12 residues pruned to eliminate duplicates Z: 49 54.815 2.335 0.955 0.647 0.938 0.542 CB 1.612 49 residues pruned to eliminate duplicates Z: 50 57.132 2.322 0.973 0.668 0.939 0.653 CB 1.625 50 residues pruned to eliminate duplicates Z: 10 10.475 1.685 0.601 0.545 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 49 55.745 2.334 0.944 0.673 0.917 0.625 CB 1.650 49 residues pruned to eliminate duplicates Z: 10 6.368 1.832 0.426 0.409 0.889 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 19 17.339 2.087 0.692 0.561 0.833 0.500 CB 1.309 20 residues pruned to eliminate duplicates Z: 15 19.179 1.890 0.931 0.615 0.857 0.643 CB 1.468 15 residues pruned to eliminate duplicates Z: 21 19.483 1.999 0.743 0.534 0.950 0.550 CB 1.273 21 residues pruned to eliminate duplicates Z: 22 18.889 2.004 0.740 0.518 0.905 0.619 CB 1.283 22 residues pruned to eliminate duplicates Z: 24 15.853 1.959 0.666 0.490 0.783 0.565 CB 1.307 24 residues pruned to eliminate duplicates Z: 26 16.034 1.915 0.622 0.472 0.880 0.480 CB 1.207 26 residues pruned to eliminate duplicates Z: 24 16.406 1.950 0.534 0.507 0.913 0.435 CB 1.244 23 residues pruned to eliminate duplicates Z: 11 15.935 1.910 0.482 0.849 0.900 0.600 CB 1.466 11 residues pruned to eliminate duplicates Z: 22 15.172 1.944 0.620 0.518 0.857 0.667 CB 1.205 22 residues pruned to eliminate duplicates Z: 22 18.941 1.990 0.740 0.493 0.905 0.810 CB 1.329 22 residues pruned to eliminate duplicates Z: 11 19.077 1.929 0.620 0.877 0.900 0.800 CA 1.558 11 residues pruned to eliminate duplicates Z: 26 14.432 1.822 0.485 0.500 0.880 0.640 CB 1.213 26 residues pruned to eliminate duplicates Z: 12 13.953 1.799 0.579 0.790 0.909 0.727 CB 1.263 12 residues pruned to eliminate duplicates Z: 24 19.066 1.961 0.791 0.484 0.870 0.783 CB 1.322 22 residues pruned to eliminate duplicates Z: 13 16.229 2.297 0.299 0.688 0.750 0.250 CA 1.762 13 residues pruned to eliminate duplicates Z: 9 15.998 2.321 0.666 0.578 0.750 0.375 CB 1.809 9 residues pruned to eliminate duplicates Z: 20 17.979 2.235 0.486 0.595 0.789 0.421 CB 1.436 20 residues pruned to eliminate duplicates Z: 19 21.184 2.207 0.612 0.505 0.833 0.389 CB 1.676 29 residues pruned to eliminate duplicates Z: 14 19.595 2.306 0.665 0.673 0.846 0.385 CB 1.426 14 residues pruned to eliminate duplicates Z: 48 42.183 2.381 0.570 0.561 0.872 0.596 CB 1.780 48 residues pruned to eliminate duplicates Z: 45 44.293 2.396 0.637 0.541 0.886 0.591 CB 1.844 45 residues pruned to eliminate duplicates Z: 21 14.579 2.118 0.483 0.405 0.800 0.500 CB 1.434 21 residues pruned to eliminate duplicates Z: 44 40.167 2.333 0.675 0.543 0.884 0.605 CB 1.700 44 residues pruned to eliminate duplicates Z: 11 16.475 2.072 0.428 0.753 1.000 0.600 CB 1.406 Z: 15 22.676 2.053 0.881 0.779 1.000 0.500 CA 1.228 26 residues pruned to eliminate duplicates Z: 41 43.622 2.309 0.707 0.510 0.925 0.550 CB 1.872 52 residues pruned to eliminate duplicates Z: 41 32.247 2.219 0.695 0.359 0.950 0.350 CB 1.661 41 residues pruned to eliminate duplicates Z: 38 42.651 2.408 0.634 0.555 0.892 0.595 CB 1.894 38 residues pruned to eliminate duplicates Z: 38 43.441 2.378 0.707 0.587 0.892 0.676 CB 1.813 38 residues pruned to eliminate duplicates Z: 45 51.883 2.401 0.831 0.608 0.841 0.455 CB 1.909 45 residues pruned to eliminate duplicates Z: 11 8.408 1.391 0.972 0.633 0.900 0.600 CA 0.951 11 residues pruned to eliminate duplicates Z: 37 49.354 2.427 0.884 0.569 0.889 0.611 CB 1.893 37 residues pruned to eliminate duplicates Z: 38 42.955 2.419 0.633 0.568 0.919 0.649 CB 1.821 38 residues pruned to eliminate duplicates Z: 47 46.579 2.353 0.682 0.564 0.848 0.522 CB 1.924 47 residues pruned to eliminate duplicates Z: 41 48.998 2.341 0.824 0.560 0.925 0.600 CB 1.850 41 residues pruned to eliminate duplicates Z: 44 42.766 2.359 0.658 0.504 0.930 0.535 CB 1.786 44 residues pruned to eliminate duplicates Z: 33 39.916 2.448 0.540 0.525 0.938 0.688 CA 1.948 33 residues pruned to eliminate duplicates Z: 31 37.405 2.406 0.827 0.508 0.800 0.600 CB 1.927 31 residues pruned to eliminate duplicates Z: 38 40.354 2.370 0.699 0.542 0.892 0.622 CB 1.773 38 residues pruned to eliminate duplicates Z: 55 41.616 2.280 0.778 0.465 0.815 0.426 CB 1.776 55 residues pruned to eliminate duplicates Z: 46 44.958 2.375 0.689 0.540 0.844 0.489 CB 1.902 46 residues pruned to eliminate duplicates Z: 35 44.700 2.448 0.776 0.532 0.882 0.676 CB 1.937 35 residues pruned to eliminate duplicates Z: 31 47.472 2.408 0.831 0.570 0.967 0.567 CA 1.901 31 residues pruned to eliminate duplicates Z: 46 43.031 2.396 0.675 0.549 0.822 0.467 CA 1.852 46 residues pruned to eliminate duplicates Z: 44 45.547 2.383 0.831 0.540 0.814 0.558 CA 1.881 44 residues pruned to eliminate duplicates Z: 37 49.935 2.481 0.755 0.549 0.944 0.611 CB 1.930 37 residues pruned to eliminate duplicates Z: 46 46.689 2.369 0.760 0.524 0.911 0.533 CB 1.790 46 residues pruned to eliminate duplicates Z: 53 39.000 2.258 0.688 0.450 0.846 0.423 CB 1.766 53 residues pruned to eliminate duplicates Z: 45 40.873 2.388 0.632 0.517 0.841 0.545 CB 1.848 45 residues pruned to eliminate duplicates Z: 45 46.400 2.357 0.840 0.469 0.886 0.591 CB 1.879 45 residues pruned to eliminate duplicates Z: 54 37.593 2.257 0.620 0.476 0.830 0.547 CB 1.742 54 residues pruned to eliminate duplicates Z: 38 40.697 2.380 0.671 0.494 0.919 0.649 CB 1.842 38 residues pruned to eliminate duplicates Z: 45 45.917 2.356 0.818 0.494 0.886 0.568 CB 1.836 45 residues pruned to eliminate duplicates Z: 26 33.117 2.316 0.737 0.511 0.880 0.520 CB 1.852 26 residues pruned to eliminate duplicates Z: 35 45.434 2.434 0.725 0.560 0.912 0.588 CB 1.920 35 residues pruned to eliminate duplicates Z: 45 47.978 2.324 0.712 0.580 0.932 0.545 CB 1.807 45 residues pruned to eliminate duplicates Z: 23 16.721 2.063 0.392 0.522 0.909 0.636 CB 1.336 23 residues pruned to eliminate duplicates Z: 22 23.216 2.142 0.528 0.531 0.952 0.619 CB 1.577 22 residues pruned to eliminate duplicates Z: 25 19.831 1.988 0.646 0.530 0.917 0.667 CB 1.311 25 residues pruned to eliminate duplicates Z: 12 22.014 2.129 0.822 0.824 1.000 0.818 CB 1.292 12 residues pruned to eliminate duplicates Z: 23 22.179 2.115 0.546 0.517 0.955 0.636 CB 1.489 23 residues pruned to eliminate duplicates Z: 31 21.180 1.963 0.619 0.489 0.900 0.667 CB 1.367 31 residues pruned to eliminate duplicates Z: 12 21.806 2.139 0.887 0.794 1.000 0.818 CB 1.259 12 residues pruned to eliminate duplicates Z: 23 25.044 2.095 0.677 0.496 1.000 0.591 CB 1.525 23 residues pruned to eliminate duplicates Z: 24 20.526 1.984 0.626 0.475 0.957 0.435 CB 1.423 24 residues pruned to eliminate duplicates Z: 29 19.824 1.887 0.662 0.398 0.893 0.536 CB 1.490 29 residues pruned to eliminate duplicates Z: 38 22.711 1.943 0.669 0.528 0.919 0.676 CB 1.218 38 residues pruned to eliminate duplicates Z: 24 21.085 2.055 0.551 0.485 0.913 0.739 CB 1.534 24 residues pruned to eliminate duplicates Z: 25 19.617 2.027 0.638 0.457 0.875 0.667 CB 1.441 25 residues pruned to eliminate duplicates Z: 33 20.841 1.997 0.585 0.482 0.906 0.719 CB 1.308 33 residues pruned to eliminate duplicates Z: 22 22.558 2.171 0.608 0.541 0.857 0.762 CB 1.581 22 residues pruned to eliminate duplicates Z: 24 20.336 2.056 0.571 0.473 0.870 0.696 CB 1.551 24 residues pruned to eliminate duplicates Z: 24 22.155 2.078 0.632 0.471 0.957 0.565 CB 1.466 24 residues pruned to eliminate duplicates Z: 24 22.067 2.050 0.517 0.536 0.957 0.783 CB 1.494 24 residues pruned to eliminate duplicates Z: 37 22.939 2.008 0.480 0.524 0.944 0.694 CB 1.331 37 residues pruned to eliminate duplicates Z: 20 16.930 1.858 0.654 0.508 0.842 0.632 N 1.489 21 residues pruned to eliminate duplicates Z: 10 3.214 1.697 0.161 0.292 0.667 0.333 CB 1.030 10 residues pruned to eliminate duplicates Z: 22 15.126 1.910 0.453 0.506 0.857 0.571 CB 1.380 22 residues pruned to eliminate duplicates Z: 25 17.105 2.025 0.518 0.451 0.833 0.583 CB 1.433 25 residues pruned to eliminate duplicates Z: 9 13.646 2.344 0.684 0.556 0.750 0.625 CB 1.544 9 residues pruned to eliminate duplicates Z: 19 11.757 1.990 0.452 0.347 0.778 0.444 CB 1.456 19 residues pruned to eliminate duplicates Z: 19 12.904 2.014 0.592 0.395 0.778 0.611 CB 1.364 19 residues pruned to eliminate duplicates Z: 90 44.381 2.227 0.568 0.464 0.854 0.494 CB 1.636 110 residues pruned to eliminate duplicates Z: 7 2.214 1.578 0.426 0.433 0.667 0.333 CB 0.646 7 residues pruned to eliminate duplicates Z: 19 15.003 2.230 0.702 0.399 0.722 0.389 CB 1.435 19 residues pruned to eliminate duplicates Z: 27 13.804 1.948 0.436 0.439 0.808 0.462 CB 1.276 27 residues pruned to eliminate duplicates Z: 40 15.129 1.914 0.250 0.412 0.872 0.513 CB 1.273 40 residues pruned to eliminate duplicates Z: 18 11.553 1.947 0.583 0.412 0.824 0.235 CB 1.210 18 residues pruned to eliminate duplicates Z: 30 26.849 2.247 0.775 0.444 0.828 0.517 CB 1.601 30 residues pruned to eliminate duplicates Z: 35 20.767 1.928 0.490 0.449 0.882 0.500 CB 1.480 35 residues pruned to eliminate duplicates Z: 35 20.325 2.137 0.442 0.346 0.882 0.441 CB 1.514 35 residues pruned to eliminate duplicates Z: 39 18.409 2.004 0.513 0.343 0.842 0.447 CB 1.387 39 residues pruned to eliminate duplicates Z: 8 8.930 2.003 0.649 0.350 0.857 0.429 CB 1.402 6 1.619 1.737 0.605 0.126 0.800 0.000 CB 0.519 ? Z: 6 6.320 1.701 1.733 0.395 0.600 0.400 CA 1.132 6 residues pruned to eliminate duplicates Z: 10 19.639 2.379 0.667 0.500 1.000 0.667 CA 1.651 10 residues pruned to eliminate duplicates Z: 27 31.083 2.283 0.606 0.532 0.923 0.500 CB 1.745 27 residues pruned to eliminate duplicates Z: 10 5.381 1.835 0.355 0.376 0.667 0.556 N 1.235 Z: 8 19.896 2.101 0.929 0.835 1.000 0.714 CB 1.390 8 residues pruned to eliminate duplicates Z: 51 46.190 2.296 0.756 0.642 0.860 0.540 CB 1.650 51 residues pruned to eliminate duplicates Z: 50 48.571 2.309 0.752 0.660 0.939 0.531 CB 1.575 50 residues pruned to eliminate duplicates Z: 11 11.516 2.008 0.654 0.577 0.800 0.400 CB 1.273 11 residues pruned to eliminate duplicates Z: 51 51.329 2.290 0.834 0.643 0.960 0.620 CB 1.576 51 residues pruned to eliminate duplicates Z: 49 52.871 2.340 0.772 0.667 0.958 0.604 CB 1.645 49 residues pruned to eliminate duplicates Z: 34 50.341 2.454 0.913 0.683 0.939 0.606 CB 1.680 34 residues pruned to eliminate duplicates Z: 15 8.514 1.541 0.408 0.589 0.929 0.643 CB 1.037 14 residues pruned to eliminate duplicates Z: 7 7.063 1.458 0.247 0.812 1.000 0.667 N 1.209 7 residues pruned to eliminate duplicates Z: 9 4.280 1.341 0.263 0.545 0.750 0.500 CB 1.141 9 residues pruned to eliminate duplicates Z: 17 8.239 1.527 0.293 0.498 0.938 0.500 CB 1.115 17 residues pruned to eliminate duplicates 6 1.828 1.451 -0.193 0.361 0.800 0.800 CB 1.013 ? Z: 8 2.025 1.528 0.014 0.263 0.857 0.286 CB 0.755 8 residues pruned to eliminate duplicates Z: 19 8.090 1.834 0.403 0.432 0.778 0.389 CB 1.023 19 residues pruned to eliminate duplicates Z: 9 7.915 1.914 0.421 0.578 0.875 0.500 CB 1.091 9 residues pruned to eliminate duplicates Z: 9 7.074 1.907 0.370 0.573 0.875 0.625 CB 1.020 9 residues pruned to eliminate duplicates Z: 8 9.524 1.936 0.504 0.657 1.000 0.143 CB 1.068 8 residues pruned to eliminate duplicates Z: 17 7.034 1.683 0.241 0.483 0.875 0.500 CB 0.979 17 residues pruned to eliminate duplicates Z: 6 2.910 1.722 0.333 0.335 0.600 0.400 CB 1.132 6 residues pruned to eliminate duplicates 376 residues left after pruning, divided into chains as follows: A: 14 B: 29 C: 35 D: 46 E: 41 F: 48 G: 7 H: 14 I: 35 J: 89 K: 18 CC for partial structure against native data = 35.74 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.661, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.819, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.850, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.854, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.858, Connect. = 0.819 for dens.mod. cycle 9 = 0.300, Contrast = 0.856, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2163 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: 13 27.714 2.425 0.442 0.776 0.917 0.750 CA 1.956 B: 13 29.758 2.213 0.845 0.877 1.000 0.833 CB 1.527 C: 13 23.828 2.089 0.895 0.814 0.917 0.500 CB 1.443 D: 13 31.703 2.227 1.012 0.829 0.917 0.833 CA 1.677 E: 14 19.185 2.028 0.595 0.775 0.846 0.538 CB 1.525 13 residues pruned to eliminate duplicates F: 14 29.217 2.237 0.606 0.715 1.000 0.692 CA 1.856 13 residues pruned to eliminate duplicates G: 7 7.845 1.828 0.152 0.799 1.000 0.667 N 1.171 7 residues pruned to eliminate duplicates H: 12 20.076 2.073 0.758 0.823 0.909 0.545 CA 1.381 I: 17 16.169 1.974 0.276 0.752 0.875 0.562 CB 1.465 J: 9 20.907 2.320 0.712 0.802 0.875 0.750 CA 1.634 K: 6 8.397 2.213 0.446 0.484 1.000 0.800 CB 1.193 L: 13 28.958 2.381 0.485 0.767 1.000 0.583 CA 1.866 14 residues pruned to eliminate duplicates M: 20 21.421 2.036 0.674 0.582 0.895 0.526 CB 1.490 N: 14 27.732 2.238 0.690 0.784 1.000 0.538 CA 1.584 14 residues pruned to eliminate duplicates O: 17 40.246 2.428 1.013 0.871 1.000 0.438 CB 1.502 P: 6 6.849 1.601 0.635 0.790 0.800 0.600 CB 1.134 4 residues pruned to eliminate duplicates Q: 16 20.151 2.278 0.161 0.907 0.867 0.800 CB 1.613 R: 40 40.609 2.339 0.704 0.527 0.846 0.590 CB 1.878 24 residues pruned to eliminate duplicates S: 9 22.703 2.247 0.750 0.844 1.000 0.750 CA 1.519 T: 12 28.027 2.149 0.900 0.863 1.000 0.727 CA 1.518 12 residues pruned to eliminate duplicates U: 9 23.872 2.309 0.950 0.860 0.875 0.500 CA 1.575 9 residues pruned to eliminate duplicates V: 9 20.819 2.203 0.745 0.870 1.000 0.750 CA 1.397 9 residues pruned to eliminate duplicates W: 15 22.833 2.159 0.529 0.803 0.929 0.643 CB 1.528 17 residues pruned to eliminate duplicates X: 13 26.764 2.198 0.603 0.889 1.000 0.917 CA 1.578 13 residues pruned to eliminate duplicates Y: 8 28.229 2.497 0.789 0.902 1.000 0.571 CA 1.704 8 residues pruned to eliminate duplicates Z: 17 16.242 2.142 0.597 0.439 0.750 0.625 CB 1.685 18 residues pruned to eliminate duplicates Z: 13 30.137 2.437 0.586 0.803 0.917 0.750 CB 1.884 13 residues pruned to eliminate duplicates Z: 12 23.028 2.164 0.781 0.834 1.000 0.727 CA 1.350 12 residues pruned to eliminate duplicates Z: 18 31.714 2.362 0.434 0.912 1.000 0.706 CB 1.608 16 residues pruned to eliminate duplicates Z: 13 27.503 2.168 0.854 0.896 1.000 0.833 CB 1.416 13 residues pruned to eliminate duplicates Z: 18 33.678 2.366 0.494 0.889 0.941 0.588 CB 1.767 17 residues pruned to eliminate duplicates Z: 9 11.633 2.208 0.537 0.778 0.625 0.500 CA 1.517 4 residues pruned to eliminate duplicates Z: 14 25.440 2.210 0.640 0.692 0.846 0.538 CA 1.930 14 residues pruned to eliminate duplicates Z: 21 17.873 2.122 -0.089 0.853 0.950 0.800 CA 1.610 20 residues pruned to eliminate duplicates Z: 8 21.422 2.398 0.731 0.556 1.000 0.857 CB 1.847 Z: 10 31.824 2.575 0.866 0.887 0.889 0.667 CB 1.791 10 residues pruned to eliminate duplicates Z: 13 30.458 2.433 0.509 0.772 1.000 0.667 CA 1.884 13 residues pruned to eliminate duplicates Z: 13 23.154 2.142 0.680 0.829 0.917 0.500 CA 1.525 13 residues pruned to eliminate duplicates Z: 18 24.879 2.355 0.335 0.904 0.941 0.765 CB 1.452 18 residues pruned to eliminate duplicates Z: 7 15.133 2.310 0.497 0.796 0.833 0.500 CB 1.655 7 residues pruned to eliminate duplicates Z: 18 20.679 1.916 0.420 0.859 1.000 0.824 CA 1.357 17 residues pruned to eliminate duplicates Z: 17 27.391 2.333 0.478 0.927 0.875 0.688 CB 1.591 17 residues pruned to eliminate duplicates Z: 45 45.413 2.330 0.677 0.542 0.909 0.591 CB 1.850 50 residues pruned to eliminate duplicates Z: 15 25.927 2.281 0.740 0.673 0.857 0.500 CB 1.736 15 residues pruned to eliminate duplicates Z: 9 12.270 2.290 0.373 0.758 0.625 0.250 CA 1.754 13 residues pruned to eliminate duplicates Z: 10 27.739 2.192 1.012 0.818 1.000 0.556 CB 1.590 10 residues pruned to eliminate duplicates Z: 9 20.576 2.252 0.785 0.853 0.875 0.500 CA 1.528 9 residues pruned to eliminate duplicates Z: 42 33.752 2.299 0.525 0.542 0.951 0.707 CB 1.516 13 residues pruned to eliminate duplicates Z: 19 34.051 2.415 0.711 0.871 0.944 0.556 CB 1.500 19 residues pruned to eliminate duplicates Z: 39 42.237 2.370 0.743 0.558 0.895 0.632 CB 1.752 39 residues pruned to eliminate duplicates Z: 13 21.467 2.250 0.697 0.701 0.750 0.667 CB 1.802 14 residues pruned to eliminate duplicates Z: 46 47.579 2.331 0.794 0.554 0.911 0.533 CB 1.766 42 residues pruned to eliminate duplicates Z: 9 19.816 2.319 0.797 0.867 0.750 0.750 CA 1.640 9 residues pruned to eliminate duplicates Z: 18 35.344 2.372 0.662 0.916 0.941 0.765 CB 1.632 19 residues pruned to eliminate duplicates Z: 42 36.124 2.270 0.629 0.560 0.951 0.707 CB 1.513 42 residues pruned to eliminate duplicates Z: 14 28.113 2.260 0.809 0.666 0.923 0.308 CB 1.771 14 residues pruned to eliminate duplicates Z: 10 8.263 2.051 0.357 0.635 0.556 0.333 CB 1.569 10 residues pruned to eliminate duplicates Z: 18 36.234 2.409 1.021 0.866 0.941 0.588 CB 1.404 17 residues pruned to eliminate duplicates Z: 12 19.375 2.159 0.599 0.837 1.000 0.727 CA 1.265 12 residues pruned to eliminate duplicates Z: 36 40.362 2.385 0.695 0.532 0.886 0.600 CB 1.846 36 residues pruned to eliminate duplicates Z: 19 18.770 2.367 0.107 0.850 0.889 0.611 CB 1.407 19 residues pruned to eliminate duplicates Z: 8 21.580 2.439 0.770 0.766 0.857 0.571 CA 1.742 9 residues pruned to eliminate duplicates Z: 16 27.732 2.366 1.000 0.640 0.800 0.600 CB 1.659 14 residues pruned to eliminate duplicates Z: 12 18.504 1.967 0.695 0.769 0.909 0.455 N 1.450 12 residues pruned to eliminate duplicates Z: 17 28.212 2.412 0.420 0.868 1.000 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 21 37.110 2.239 0.994 0.863 0.900 0.750 CB 1.515 20 residues pruned to eliminate duplicates Z: 10 10.635 2.062 0.592 0.710 0.667 0.444 CA 1.339 10 residues pruned to eliminate duplicates Z: 19 38.860 2.348 0.657 0.918 1.000 0.611 CB 1.661 20 residues pruned to eliminate duplicates Z: 13 28.573 2.197 0.976 0.873 0.917 0.917 CB 1.509 13 residues pruned to eliminate duplicates Z: 21 23.850 2.120 0.261 0.837 0.950 0.800 CA 1.570 21 residues pruned to eliminate duplicates Z: 13 27.539 2.420 0.404 0.773 0.917 0.667 CB 2.005 13 residues pruned to eliminate duplicates Z: 12 18.727 2.180 0.484 0.851 0.818 0.727 CA 1.579 12 residues pruned to eliminate duplicates Z: 18 28.568 2.371 0.368 0.877 0.941 0.529 CB 1.649 18 residues pruned to eliminate duplicates Z: 12 26.340 2.203 1.076 0.851 0.909 0.727 CB 1.414 Z: 16 18.945 2.000 0.441 0.791 1.000 0.733 CA 1.315 15 residues pruned to eliminate duplicates Z: 43 30.870 2.161 0.628 0.488 0.905 0.571 CB 1.515 36 residues pruned to eliminate duplicates Z: 29 21.498 2.067 0.506 0.459 0.893 0.464 CB 1.524 20 residues pruned to eliminate duplicates Z: 11 22.117 1.989 0.921 0.878 0.900 0.800 CA 1.475 Z: 7 11.901 2.194 0.702 0.698 0.667 0.500 CB 1.629 7 residues pruned to eliminate duplicates Z: 9 18.131 1.942 0.452 0.869 1.000 0.750 O 1.661 10 residues pruned to eliminate duplicates Z: 38 24.473 2.021 0.601 0.481 0.919 0.703 CB 1.380 13 residues pruned to eliminate duplicates Z: 13 27.616 2.171 0.739 0.880 1.000 1.000 CA 1.530 13 residues pruned to eliminate duplicates Z: 14 9.642 1.798 0.292 0.495 0.923 0.692 CB 1.254 14 residues pruned to eliminate duplicates Z: 13 23.230 2.158 0.970 0.653 0.833 0.667 CB 1.641 13 residues pruned to eliminate duplicates Z: 22 19.286 2.009 0.422 0.494 0.905 0.714 CA 1.637 22 residues pruned to eliminate duplicates Z: 8 27.456 2.452 0.923 0.869 1.000 0.571 CA 1.607 8 residues pruned to eliminate duplicates Z: 14 19.166 2.247 0.500 0.487 1.000 0.538 CA 1.597 14 residues pruned to eliminate duplicates Z: 13 19.573 2.136 0.632 0.788 0.917 0.750 CB 1.373 13 residues pruned to eliminate duplicates Z: 16 9.263 1.835 0.208 0.412 0.867 0.600 CB 1.365 14 residues pruned to eliminate duplicates Z: 23 20.336 2.131 0.490 0.495 0.864 0.636 CB 1.590 23 residues pruned to eliminate duplicates Z: 9 13.900 2.003 0.472 0.872 1.000 0.875 CB 1.214 Z: 14 33.405 2.106 1.101 0.879 1.000 0.615 CB 1.519 14 residues pruned to eliminate duplicates Z: 10 15.500 1.997 0.511 0.902 0.889 0.778 CB 1.374 9 residues pruned to eliminate duplicates Z: 42 33.928 2.289 0.555 0.550 0.976 0.683 CB 1.453 42 residues pruned to eliminate duplicates Z: 14 33.245 2.197 0.987 0.702 0.923 0.462 CB 1.903 14 residues pruned to eliminate duplicates Z: 47 46.468 2.228 0.724 0.600 0.957 0.565 CB 1.695 38 residues pruned to eliminate duplicates Z: 13 26.089 2.237 0.772 0.791 1.000 0.750 CB 1.472 13 residues pruned to eliminate duplicates Z: 15 13.035 2.218 0.546 0.549 0.929 0.786 CB 1.043 15 residues pruned to eliminate duplicates Z: 6 4.039 1.571 0.527 0.362 0.800 0.600 N 1.092 Z: 17 12.293 1.844 0.296 0.480 0.938 0.500 CB 1.400 Z: 17 10.227 1.968 0.472 0.366 0.812 0.562 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 32.456 2.372 1.042 0.860 0.909 0.818 CB 1.634 12 residues pruned to eliminate duplicates Z: 11 14.250 1.883 0.414 0.892 0.900 0.900 CA 1.351 11 residues pruned to eliminate duplicates Z: 23 17.429 2.076 0.457 0.417 0.909 0.545 CB 1.475 26 residues pruned to eliminate duplicates Z: 20 26.537 2.014 0.842 0.781 0.895 0.684 CA 1.431 20 residues pruned to eliminate duplicates Z: 33 40.360 2.292 0.777 0.564 0.969 0.594 CA 1.699 35 residues pruned to eliminate duplicates Z: 8 10.219 1.877 0.731 0.629 1.000 0.571 CB 1.053 Z: 11 14.399 1.769 0.469 0.877 0.900 0.900 CA 1.413 11 residues pruned to eliminate duplicates Z: 6 5.393 2.140 -0.248 0.710 1.000 0.400 CB 1.238 6 residues pruned to eliminate duplicates Z: 9 19.677 2.206 0.877 0.858 1.000 0.750 CA 1.237 9 residues pruned to eliminate duplicates Z: 10 13.851 1.813 0.364 0.897 0.889 0.667 CB 1.503 10 residues pruned to eliminate duplicates Z: 10 16.020 2.041 0.542 0.863 0.889 0.778 CA 1.401 10 residues pruned to eliminate duplicates Z: 12 14.324 1.650 0.744 0.796 0.818 0.636 CA 1.416 12 residues pruned to eliminate duplicates Z: 6 11.518 2.091 0.693 0.748 0.800 0.800 CB 1.458 6 residues pruned to eliminate duplicates Z: 9 26.649 2.172 1.156 0.871 0.875 0.625 CA 1.678 9 residues pruned to eliminate duplicates Z: 40 55.786 2.404 0.880 0.717 0.974 0.641 CB 1.668 41 residues pruned to eliminate duplicates Z: 14 29.322 2.131 0.891 0.891 0.923 0.846 CB 1.572 14 residues pruned to eliminate duplicates Z: 20 29.660 2.196 0.498 0.913 1.000 0.789 CB 1.464 20 residues pruned to eliminate duplicates Z: 24 23.745 2.107 0.612 0.485 0.913 0.696 CA 1.620 24 residues pruned to eliminate duplicates Z: 10 16.293 2.010 0.560 0.813 0.889 0.556 CA 1.484 10 residues pruned to eliminate duplicates Z: 11 20.244 1.962 0.763 0.897 0.900 0.700 CA 1.472 11 residues pruned to eliminate duplicates Z: 16 27.601 1.943 0.999 0.740 1.000 0.600 CA 1.479 16 residues pruned to eliminate duplicates Z: 16 13.696 1.807 0.330 0.569 0.933 0.400 CB 1.475 15 residues pruned to eliminate duplicates Z: 23 35.756 2.314 0.832 0.643 0.955 0.682 CB 1.648 24 residues pruned to eliminate duplicates Z: 9 23.554 2.392 0.752 0.584 1.000 0.625 CB 1.833 9 residues pruned to eliminate duplicates Z: 17 6.454 1.734 0.323 0.382 0.688 0.438 CB 1.160 Z: 45 35.585 2.248 0.571 0.497 0.864 0.591 CB 1.765 45 residues pruned to eliminate duplicates Z: 11 32.874 2.226 1.140 0.841 1.000 0.500 CB 1.628 12 residues pruned to eliminate duplicates Z: 9 14.703 2.075 0.950 0.570 0.875 0.750 CB 1.372 9 residues pruned to eliminate duplicates Z: 42 31.018 2.285 0.410 0.555 0.951 0.732 CB 1.497 42 residues pruned to eliminate duplicates Z: 13 18.298 2.011 0.745 0.763 0.917 0.750 CB 1.301 13 residues pruned to eliminate duplicates Z: 24 23.439 2.120 0.573 0.562 1.000 0.783 CB 1.380 24 residues pruned to eliminate duplicates Z: 37 32.599 2.294 0.556 0.528 0.944 0.750 CB 1.568 37 residues pruned to eliminate duplicates Z: 46 50.216 2.358 0.640 0.628 0.933 0.622 CA 1.838 46 residues pruned to eliminate duplicates Z: 20 26.457 2.058 0.726 0.750 0.895 0.632 CA 1.528 20 residues pruned to eliminate duplicates Z: 12 22.386 2.162 1.066 0.453 1.000 0.909 CA 1.585 12 residues pruned to eliminate duplicates Z: 16 20.120 2.040 0.699 0.745 0.800 0.667 CB 1.506 16 residues pruned to eliminate duplicates Z: 20 31.905 2.244 0.669 0.878 0.947 0.421 CB 1.498 20 residues pruned to eliminate duplicates Z: 11 18.291 2.106 0.644 0.729 0.900 0.400 CB 1.510 11 residues pruned to eliminate duplicates Z: 9 24.137 2.266 1.151 0.883 1.000 0.750 CA 1.265 9 residues pruned to eliminate duplicates Z: 11 20.097 2.123 0.624 0.786 0.900 0.700 CB 1.594 11 residues pruned to eliminate duplicates Z: 14 9.441 1.843 0.375 0.533 0.846 0.692 CB 1.182 14 residues pruned to eliminate duplicates Z: 14 26.863 2.139 1.073 0.759 0.846 0.692 CB 1.576 14 residues pruned to eliminate duplicates Z: 39 39.037 2.277 0.627 0.636 0.868 0.579 CB 1.733 39 residues pruned to eliminate duplicates Z: 14 28.965 2.216 0.676 0.818 0.923 0.769 CB 1.777 14 residues pruned to eliminate duplicates Z: 11 11.526 1.835 0.558 0.708 1.000 0.600 CB 1.055 10 residues pruned to eliminate duplicates Z: 7 2.201 1.705 -0.072 0.393 0.833 0.500 CB 0.763 Z: 11 14.922 1.898 0.504 0.863 0.900 0.800 CA 1.347 11 residues pruned to eliminate duplicates Z: 12 24.709 2.182 0.734 0.843 1.000 0.909 CB 1.466 12 residues pruned to eliminate duplicates Z: 15 26.203 2.469 0.495 0.654 0.857 0.714 CB 1.917 15 residues pruned to eliminate duplicates Z: 10 19.905 2.122 0.497 0.805 1.000 0.778 CB 1.601 10 residues pruned to eliminate duplicates Z: 7 4.539 2.035 0.809 0.532 0.333 0.333 CA 1.462 7 residues pruned to eliminate duplicates Z: 12 14.011 1.881 0.822 0.836 0.727 0.545 CB 1.269 12 residues pruned to eliminate duplicates Z: 11 16.316 1.928 0.653 0.871 0.900 0.800 CB 1.312 11 residues pruned to eliminate duplicates Z: 10 17.175 2.232 0.258 0.874 1.000 0.778 CB 1.484 10 residues pruned to eliminate duplicates Z: 37 39.769 2.179 0.763 0.543 0.944 0.694 CA 1.751 36 residues pruned to eliminate duplicates Z: 10 14.332 1.959 0.528 0.818 0.889 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 11 13.538 1.966 0.287 0.762 0.900 0.700 CB 1.489 11 residues pruned to eliminate duplicates Z: 9 13.074 2.032 0.513 0.832 0.875 0.500 CB 1.290 9 residues pruned to eliminate duplicates Z: 11 6.773 1.828 0.322 0.352 0.800 0.400 CB 1.300 5 residues pruned to eliminate duplicates Z: 38 32.840 2.268 0.360 0.644 0.946 0.649 CB 1.618 39 residues pruned to eliminate duplicates Z: 12 11.665 1.664 0.491 0.887 1.000 0.818 CB 1.023 Z: 16 23.680 2.127 0.684 0.741 1.000 0.867 CB 1.375 16 residues pruned to eliminate duplicates Z: 7 11.970 1.958 0.557 0.747 1.000 0.667 N 1.285 7 residues pruned to eliminate duplicates Z: 7 4.150 1.804 -0.106 0.546 0.833 0.667 C 1.205 Z: 11 4.836 1.570 0.303 0.342 0.900 0.400 CB 0.987 Z: 36 21.702 2.050 0.634 0.425 0.857 0.543 CB 1.382 36 residues pruned to eliminate duplicates Z: 14 14.368 2.062 0.352 0.760 0.769 0.538 CB 1.475 14 residues pruned to eliminate duplicates Z: 11 12.801 1.798 0.463 0.867 1.000 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 17.109 2.055 0.336 0.894 1.000 0.857 N 1.690 8 residues pruned to eliminate duplicates Z: 15 13.620 1.847 0.534 0.475 0.929 0.786 CB 1.419 15 residues pruned to eliminate duplicates Z: 18 23.711 2.105 0.730 0.573 0.941 0.529 CB 1.563 14 residues pruned to eliminate duplicates Z: 22 23.418 2.260 0.921 0.738 0.714 0.190 CB 1.331 22 residues pruned to eliminate duplicates Z: 11 14.895 1.948 0.163 0.790 1.000 0.800 CB 1.612 11 residues pruned to eliminate duplicates Z: 11 22.502 1.926 0.723 0.889 1.000 0.800 CB 1.544 11 residues pruned to eliminate duplicates Z: 12 21.095 2.189 0.784 0.793 0.909 0.636 CB 1.386 12 residues pruned to eliminate duplicates Z: 9 24.882 2.184 0.886 0.905 1.000 0.875 CA 1.520 9 residues pruned to eliminate duplicates Z: 6 3.829 1.782 0.157 0.870 1.000 1.000 CB 0.606 Z: 11 17.298 2.118 0.780 0.824 0.800 0.400 CB 1.370 11 residues pruned to eliminate duplicates Z: 7 13.342 2.323 0.646 0.729 0.833 0.667 CA 1.390 7 residues pruned to eliminate duplicates Z: 13 18.572 2.134 0.592 0.784 0.917 0.750 CB 1.342 13 residues pruned to eliminate duplicates Z: 15 11.436 1.816 0.673 0.339 0.857 0.571 CB 1.399 Z: 6 6.169 1.413 0.401 0.691 1.000 0.400 C 1.170 6 residues pruned to eliminate duplicates Z: 6 10.179 1.734 0.459 0.857 1.000 0.600 CA 1.326 6 residues pruned to eliminate duplicates Z: 13 12.671 1.658 0.436 0.747 0.917 0.667 N 1.344 12 residues pruned to eliminate duplicates Z: 9 18.531 1.972 0.877 0.630 1.000 0.875 CB 1.566 9 residues pruned to eliminate duplicates Z: 42 34.680 2.298 0.521 0.549 0.951 0.707 CB 1.553 42 residues pruned to eliminate duplicates Z: 26 28.371 2.273 0.788 0.555 0.880 0.640 CB 1.505 26 residues pruned to eliminate duplicates Z: 21 15.109 1.934 0.487 0.579 0.950 0.500 CB 1.146 27 residues pruned to eliminate duplicates Z: 35 43.351 2.248 0.846 0.574 0.971 0.500 CA 1.718 35 residues pruned to eliminate duplicates Z: 19 38.909 2.309 0.774 0.878 1.000 0.667 CB 1.624 19 residues pruned to eliminate duplicates Z: 42 39.344 2.292 0.647 0.595 0.976 0.780 CB 1.523 42 residues pruned to eliminate duplicates Z: 23 21.680 2.187 0.769 0.469 0.818 0.409 CB 1.507 23 residues pruned to eliminate duplicates Z: 7 10.921 1.829 0.233 0.852 1.000 0.667 CB 1.461 Z: 11 19.464 1.939 0.566 0.863 1.000 0.900 CB 1.487 11 residues pruned to eliminate duplicates Z: 38 25.350 2.061 0.576 0.502 0.919 0.676 CB 1.393 38 residues pruned to eliminate duplicates Z: 8 7.208 1.656 0.673 0.537 0.714 0.429 N 1.328 8 residues pruned to eliminate duplicates Z: 8 13.625 2.073 0.571 0.764 1.000 0.714 CB 1.252 8 residues pruned to eliminate duplicates Z: 13 10.250 1.928 0.083 0.752 0.750 0.500 CB 1.508 13 residues pruned to eliminate duplicates Z: 19 31.789 2.363 0.638 0.849 0.944 0.722 CB 1.520 19 residues pruned to eliminate duplicates Z: 12 23.677 2.172 0.836 0.798 0.909 0.727 CB 1.517 12 residues pruned to eliminate duplicates Z: 24 17.015 2.100 0.537 0.472 0.739 0.478 CB 1.531 24 residues pruned to eliminate duplicates Z: 18 15.506 2.169 0.516 0.464 0.882 0.647 CB 1.345 18 residues pruned to eliminate duplicates Z: 19 17.587 2.177 0.641 0.550 0.778 0.667 CB 1.420 19 residues pruned to eliminate duplicates Z: 11 15.802 1.903 0.334 0.881 1.000 0.900 CA 1.425 11 residues pruned to eliminate duplicates Z: 13 22.159 2.246 0.424 0.847 1.000 0.833 CA 1.485 13 residues pruned to eliminate duplicates Z: 7 3.053 1.640 -0.155 0.448 0.833 0.500 N 1.138 Z: 11 26.433 2.442 0.564 0.758 1.000 0.600 CB 1.740 11 residues pruned to eliminate duplicates Z: 10 6.942 1.925 0.379 0.426 0.778 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 11 11.235 1.776 0.578 0.903 0.900 0.600 CB 1.004 11 residues pruned to eliminate duplicates Z: 25 20.385 1.991 0.527 0.597 0.875 0.667 CB 1.427 25 residues pruned to eliminate duplicates Z: 14 14.451 1.994 0.499 0.577 0.846 0.538 CB 1.472 14 residues pruned to eliminate duplicates Z: 46 46.768 2.241 0.756 0.594 0.956 0.644 CA 1.694 46 residues pruned to eliminate duplicates Z: 7 2.770 1.754 0.244 0.293 0.500 0.333 CA 1.307 Z: 12 11.372 2.008 0.430 0.800 0.909 0.545 CB 1.010 12 residues pruned to eliminate duplicates Z: 17 13.963 1.889 0.535 0.630 0.875 0.438 CB 1.218 15 residues pruned to eliminate duplicates Z: 7 8.656 1.600 0.429 0.838 1.000 0.667 CA 1.156 7 residues pruned to eliminate duplicates Z: 51 47.562 2.370 0.613 0.583 0.860 0.520 CB 1.890 51 residues pruned to eliminate duplicates Z: 8 10.517 2.026 0.575 0.732 0.714 0.571 CB 1.416 8 residues pruned to eliminate duplicates Z: 13 7.684 1.811 0.464 0.557 0.833 0.750 CB 0.950 13 residues pruned to eliminate duplicates Z: 6 8.874 1.837 0.236 0.771 1.000 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 9 10.351 1.838 0.387 0.690 0.875 0.625 CB 1.379 9 residues pruned to eliminate duplicates Z: 23 19.548 1.913 0.809 0.489 0.955 0.455 CB 1.275 11 residues pruned to eliminate duplicates Z: 46 44.344 2.264 0.708 0.581 0.911 0.600 CA 1.737 46 residues pruned to eliminate duplicates Z: 27 36.256 2.326 0.810 0.584 0.846 0.692 CB 1.841 27 residues pruned to eliminate duplicates Z: 26 31.272 2.266 0.462 0.690 1.000 0.760 CB 1.586 27 residues pruned to eliminate duplicates Z: 21 19.896 2.004 0.442 0.566 0.950 0.700 CA 1.520 21 residues pruned to eliminate duplicates Z: 7 13.595 1.962 0.388 0.868 1.000 1.000 CB 1.490 7 residues pruned to eliminate duplicates Z: 19 32.243 2.339 0.511 0.894 0.944 0.722 CB 1.632 24 residues pruned to eliminate duplicates Z: 25 19.859 1.902 0.772 0.525 0.958 0.458 CB 1.224 23 residues pruned to eliminate duplicates Z: 16 30.115 2.240 0.665 0.800 1.000 0.733 CB 1.605 16 residues pruned to eliminate duplicates Z: 14 9.060 1.789 0.615 0.568 0.846 0.769 CB 0.963 14 residues pruned to eliminate duplicates Z: 19 21.007 2.257 0.169 0.853 1.000 0.889 CA 1.386 19 residues pruned to eliminate duplicates Z: 9 7.770 2.046 0.742 0.565 0.875 0.750 CB 0.827 9 residues pruned to eliminate duplicates Z: 10 14.075 1.859 0.580 0.922 1.000 0.778 CB 1.123 10 residues pruned to eliminate duplicates 6 1.309 1.345 0.590 0.291 0.800 0.400 CB 0.433 ? Z: 8 8.220 1.837 0.007 0.817 0.857 0.571 CB 1.487 8 residues pruned to eliminate duplicates Z: 7 9.523 1.825 0.204 0.827 0.833 0.667 N 1.600 7 residues pruned to eliminate duplicates Z: 12 26.303 2.320 0.674 0.845 0.909 0.727 CB 1.670 12 residues pruned to eliminate duplicates Z: 7 8.719 1.812 0.278 0.762 0.833 0.833 CA 1.461 6 residues pruned to eliminate duplicates Z: 42 41.748 2.321 0.770 0.540 0.902 0.732 CB 1.691 65 residues pruned to eliminate duplicates Z: 11 14.454 1.831 0.510 0.722 1.000 0.700 CA 1.353 11 residues pruned to eliminate duplicates Z: 14 8.574 1.780 0.055 0.671 0.846 0.615 CB 1.278 14 residues pruned to eliminate duplicates Z: 16 12.337 1.831 0.258 0.608 0.933 0.467 CB 1.337 16 residues pruned to eliminate duplicates Z: 10 12.681 2.115 0.542 0.826 0.778 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 12 12.492 1.870 0.332 0.746 0.909 0.455 CB 1.335 12 residues pruned to eliminate duplicates Z: 11 16.127 2.000 0.383 0.873 0.900 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 37 44.759 2.324 0.825 0.700 0.972 0.694 CB 1.507 37 residues pruned to eliminate duplicates Z: 8 6.205 1.782 -0.163 0.802 0.857 0.714 CB 1.409 8 residues pruned to eliminate duplicates Z: 12 23.348 2.075 0.975 0.820 0.818 0.545 CA 1.590 12 residues pruned to eliminate duplicates Z: 10 23.044 2.344 0.919 0.819 0.778 0.556 CB 1.665 10 residues pruned to eliminate duplicates Z: 10 5.509 1.877 0.295 0.434 0.889 0.667 CB 0.909 Z: 25 14.603 1.908 0.642 0.456 0.792 0.417 CB 1.258 25 residues pruned to eliminate duplicates Z: 9 12.724 1.936 0.513 0.881 1.000 0.875 CB 1.112 9 residues pruned to eliminate duplicates Z: 6 10.513 1.787 0.319 0.849 1.000 0.600 CA 1.479 6 residues pruned to eliminate duplicates Z: 7 2.406 1.516 0.347 0.313 1.000 0.667 CB 0.591 Z: 11 13.134 2.205 0.441 0.537 0.800 0.500 CB 1.576 11 residues pruned to eliminate duplicates Z: 46 46.446 2.263 0.737 0.601 0.933 0.622 CB 1.714 46 residues pruned to eliminate duplicates Z: 10 6.777 1.787 0.070 0.730 0.778 0.333 CB 1.235 10 residues pruned to eliminate duplicates Z: 8 3.959 1.728 0.246 0.444 0.714 0.429 CB 1.031 8 residues pruned to eliminate duplicates Z: 10 14.972 1.849 0.720 0.927 1.000 0.889 CB 1.100 10 residues pruned to eliminate duplicates Z: 26 15.356 1.984 0.394 0.411 0.840 0.480 CB 1.451 26 residues pruned to eliminate duplicates Z: 8 2.090 1.365 0.173 0.845 1.000 0.857 CB 0.367 Z: 16 11.188 1.794 0.420 0.386 0.933 0.600 CB 1.371 16 residues pruned to eliminate duplicates Z: 6 5.221 1.632 0.230 0.387 1.000 0.600 N 1.312 Z: 14 16.335 1.603 0.707 0.869 0.923 0.538 N 1.310 14 residues pruned to eliminate duplicates Z: 16 18.341 1.896 0.650 0.840 0.867 0.733 CA 1.304 16 residues pruned to eliminate duplicates Z: 9 5.583 1.579 0.361 0.811 0.875 0.750 CB 0.800 8 residues pruned to eliminate duplicates Z: 10 16.788 2.265 0.540 0.768 0.778 0.222 CA 1.628 Z: 8 16.238 2.047 0.508 0.874 0.857 0.857 CB 1.689 9 residues pruned to eliminate duplicates Z: 32 20.121 2.004 0.712 0.456 0.871 0.484 CB 1.266 32 residues pruned to eliminate duplicates Z: 11 3.366 1.652 0.139 0.444 0.700 0.700 CB 0.856 Z: 16 9.629 1.924 0.630 0.459 0.867 0.600 CB 0.954 16 residues pruned to eliminate duplicates Z: 7 5.740 1.737 0.073 0.537 1.000 0.833 CB 1.213 Z: 11 16.296 1.838 0.658 0.918 1.000 0.800 CB 1.193 11 residues pruned to eliminate duplicates Z: 9 8.107 1.793 0.077 0.638 0.875 0.625 CA 1.490 9 residues pruned to eliminate duplicates Z: 15 13.571 1.862 0.628 0.469 0.857 0.429 CA 1.440 15 residues pruned to eliminate duplicates Z: 11 18.735 2.082 0.857 0.852 0.900 0.900 CB 1.259 11 residues pruned to eliminate duplicates Z: 36 23.500 2.070 0.531 0.502 0.886 0.657 CB 1.413 36 residues pruned to eliminate duplicates Z: 7 5.833 1.689 0.432 0.684 1.000 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 12 10.587 1.691 0.359 0.852 1.000 0.727 CB 1.028 12 residues pruned to eliminate duplicates Z: 8 3.576 1.230 0.020 0.517 1.000 0.571 N 1.060 Z: 9 5.773 1.802 0.469 0.527 0.875 0.875 CB 0.858 9 residues pruned to eliminate duplicates Z: 8 6.777 1.994 0.277 0.318 0.857 0.571 CB 1.434 8 residues pruned to eliminate duplicates Z: 21 9.996 2.140 0.173 0.498 0.650 0.450 CB 1.372 29 residues pruned to eliminate duplicates Z: 6 3.636 1.975 -0.165 0.681 1.000 0.600 CB 0.835 Z: 40 49.465 2.317 0.810 0.629 0.949 0.615 CA 1.764 40 residues pruned to eliminate duplicates Z: 6 5.924 1.440 0.502 0.772 1.000 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 17 15.281 1.860 0.415 0.693 0.875 0.500 CB 1.390 18 residues pruned to eliminate duplicates Z: 15 9.489 1.714 0.439 0.429 0.929 0.643 CA 1.192 15 residues pruned to eliminate duplicates Z: 8 14.497 2.018 0.366 0.881 0.857 0.714 CA 1.679 8 residues pruned to eliminate duplicates Z: 10 11.602 1.807 0.448 0.891 1.000 0.889 CB 1.063 10 residues pruned to eliminate duplicates Z: 6 3.044 1.591 -0.225 0.538 0.800 0.800 CB 1.329 Z: 6 5.561 1.856 -0.296 0.863 1.000 1.000 CB 1.397 Z: 10 8.088 1.683 1.030 0.274 0.889 0.667 N 1.146 Z: 11 18.460 2.007 0.694 0.796 0.900 0.800 CB 1.472 11 residues pruned to eliminate duplicates Z: 10 22.728 1.921 1.252 0.797 0.889 0.667 CA 1.518 10 residues pruned to eliminate duplicates Z: 9 3.769 1.792 0.305 0.340 0.625 0.375 CB 1.085 6 residues pruned to eliminate duplicates Z: 10 11.837 1.733 0.370 0.840 0.889 0.667 CA 1.395 10 residues pruned to eliminate duplicates Z: 6 6.674 1.796 1.072 0.607 1.000 0.800 CB 0.724 Z: 10 11.380 1.788 0.286 0.890 0.889 0.444 CB 1.336 10 residues pruned to eliminate duplicates Z: 8 11.220 1.771 0.246 0.821 1.000 1.000 CA 1.455 8 residues pruned to eliminate duplicates Z: 6 4.967 1.785 0.627 0.299 0.800 0.400 CA 1.196 Z: 14 13.175 2.014 0.376 0.449 0.923 0.615 CB 1.506 14 residues pruned to eliminate duplicates Z: 6 4.729 1.550 0.432 0.643 0.800 0.800 CB 1.042 Z: 12 27.847 2.163 0.862 0.781 1.000 0.636 CA 1.627 12 residues pruned to eliminate duplicates Z: 6 7.666 1.742 0.051 0.882 1.000 1.000 CA 1.356 6 residues pruned to eliminate duplicates Z: 7 7.082 1.716 0.378 0.547 0.833 0.500 CA 1.402 10 residues pruned to eliminate duplicates Z: 11 10.736 1.846 0.334 0.722 0.900 0.500 CB 1.253 11 residues pruned to eliminate duplicates Z: 17 9.631 1.960 0.555 0.487 0.750 0.562 CB 1.067 17 residues pruned to eliminate duplicates Z: 22 8.258 1.764 0.517 0.270 0.810 0.571 CB 1.080 22 residues pruned to eliminate duplicates Z: 7 2.345 1.716 -0.065 0.313 0.667 0.333 N 1.100 Z: 11 16.389 1.881 0.385 0.872 1.000 0.800 CB 1.449 11 residues pruned to eliminate duplicates Z: 6 2.399 1.609 0.435 0.836 0.600 0.600 CB 0.580 Z: 7 4.019 1.306 0.748 0.786 1.000 0.833 CB 0.559 7 residues pruned to eliminate duplicates Z: 12 18.061 2.095 0.722 0.732 0.909 0.727 CB 1.348 12 residues pruned to eliminate duplicates Z: 7 4.385 1.728 -0.037 0.681 0.833 0.833 N 1.093 7 residues pruned to eliminate duplicates Z: 12 5.384 1.402 0.416 0.260 0.909 0.455 N 1.184 Z: 11 26.750 2.424 0.810 0.901 0.800 0.700 CB 1.720 11 residues pruned to eliminate duplicates 7 1.900 1.335 -0.228 0.760 1.000 0.833 CB 0.597 ? Z: 31 35.482 2.272 0.734 0.524 0.933 0.433 CA 1.720 31 residues pruned to eliminate duplicates Z: 7 4.879 1.606 0.461 0.635 0.833 0.667 O 0.898 Z: 15 26.611 2.162 0.445 0.793 1.000 0.643 CB 1.760 15 residues pruned to eliminate duplicates Z: 15 18.096 1.964 0.578 0.544 0.929 0.571 CB 1.610 17 residues pruned to eliminate duplicates Z: 31 23.946 2.233 0.450 0.463 0.967 0.667 CB 1.450 31 residues pruned to eliminate duplicates Z: 8 4.811 1.807 0.520 0.225 0.714 0.286 O 1.278 8 residues pruned to eliminate duplicates Z: 21 22.635 2.150 0.611 0.536 0.950 0.550 CB 1.485 21 residues pruned to eliminate duplicates Z: 7 7.434 1.709 0.180 0.653 1.000 0.667 CA 1.305 7 residues pruned to eliminate duplicates Z: 6 2.075 1.308 0.024 0.295 0.800 0.400 N 1.088 Z: 22 25.274 2.147 0.645 0.611 0.905 0.524 CB 1.553 22 residues pruned to eliminate duplicates Z: 7 13.568 1.720 0.774 0.836 1.000 0.667 CA 1.360 Z: 10 12.435 1.769 0.446 0.885 1.000 0.889 CB 1.170 10 residues pruned to eliminate duplicates Z: 6 4.783 1.712 0.286 0.737 1.000 0.800 CB 0.785 4 residues pruned to eliminate duplicates Z: 31 16.512 1.942 0.507 0.394 0.933 0.567 CB 1.235 31 residues pruned to eliminate duplicates Z: 7 7.582 1.751 0.713 0.493 0.833 0.667 N 1.247 Z: 13 9.205 1.729 0.680 0.343 0.833 0.667 CB 1.302 13 residues pruned to eliminate duplicates Z: 9 5.208 1.548 -0.021 0.802 0.875 0.750 CA 1.066 9 residues pruned to eliminate duplicates Z: 16 16.752 2.184 0.535 0.573 0.933 0.733 CB 1.288 16 residues pruned to eliminate duplicates Z: 7 4.987 1.389 0.992 0.475 0.833 0.833 CB 0.905 Z: 21 27.273 2.177 0.589 0.655 0.950 0.650 CB 1.607 21 residues pruned to eliminate duplicates Z: 8 2.730 1.463 0.420 0.370 0.714 0.429 CB 0.799 8 residues pruned to eliminate duplicates Z: 6 12.839 1.869 0.568 0.799 1.000 1.000 O 1.508 4 residues pruned to eliminate duplicates Z: 6 2.949 1.302 0.786 0.495 0.600 0.400 CB 0.950 Z: 7 5.739 1.754 0.526 0.480 0.667 0.333 CB 1.341 Z: 11 11.516 1.781 0.662 0.869 0.800 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 9 7.166 1.729 0.213 0.863 0.875 0.500 CB 1.012 9 residues pruned to eliminate duplicates Z: 9 4.089 1.543 -0.194 0.507 0.875 0.875 N 1.320 Z: 27 34.029 2.385 0.626 0.591 0.846 0.654 CB 1.864 27 residues pruned to eliminate duplicates Z: 10 15.378 1.980 0.464 0.880 0.889 0.778 CB 1.442 10 residues pruned to eliminate duplicates Z: 8 5.469 1.585 0.238 0.874 1.000 1.000 CA 0.767 9 residues pruned to eliminate duplicates Z: 6 8.375 1.598 0.594 0.767 1.000 0.800 CA 1.160 Z: 24 27.643 2.154 0.600 0.564 1.000 0.609 CB 1.573 24 residues pruned to eliminate duplicates Z: 7 4.889 1.933 -0.164 0.598 1.000 0.833 CB 1.126 Z: 10 21.813 2.001 0.654 0.898 1.000 0.889 CA 1.572 10 residues pruned to eliminate duplicates Z: 7 9.115 1.738 0.866 0.525 0.833 0.667 CB 1.344 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 11.040 1.869 0.467 0.554 1.000 0.500 O 1.559 7 residues pruned to eliminate duplicates Z: 8 9.846 1.596 0.568 0.628 1.000 0.429 CA 1.318 8 residues pruned to eliminate duplicates Z: 15 15.379 1.951 0.618 0.563 0.857 0.643 CB 1.429 15 residues pruned to eliminate duplicates Z: 15 13.839 1.871 0.479 0.474 0.929 0.500 CB 1.477 14 residues pruned to eliminate duplicates Z: 6 12.306 1.878 0.451 0.788 1.000 0.200 CA 1.568 6 residues pruned to eliminate duplicates Z: 34 17.316 1.868 0.558 0.394 0.909 0.606 CB 1.274 34 residues pruned to eliminate duplicates Z: 14 14.525 1.955 0.387 0.545 0.923 0.615 CB 1.540 14 residues pruned to eliminate duplicates Z: 15 16.438 1.965 0.375 0.581 1.000 0.500 CB 1.504 16 residues pruned to eliminate duplicates Z: 8 5.816 1.609 0.398 0.479 1.000 0.429 CA 0.998 10 residues pruned to eliminate duplicates Z: 10 12.058 1.696 0.592 0.661 0.889 0.333 CB 1.443 10 residues pruned to eliminate duplicates Z: 13 13.111 1.728 0.696 0.707 0.917 0.583 CA 1.167 13 residues pruned to eliminate duplicates Z: 24 12.999 1.795 0.755 0.517 0.870 0.522 CB 0.973 24 residues pruned to eliminate duplicates Z: 20 14.900 1.960 0.489 0.547 0.947 0.579 CB 1.181 20 residues pruned to eliminate duplicates Z: 27 11.353 1.749 0.411 0.476 0.962 0.654 CB 0.962 27 residues pruned to eliminate duplicates Z: 26 13.315 1.837 0.438 0.463 0.880 0.680 CB 1.189 26 residues pruned to eliminate duplicates Z: 20 15.356 1.975 0.570 0.553 0.947 0.474 CB 1.138 20 residues pruned to eliminate duplicates Z: 21 18.208 1.943 0.635 0.513 0.950 0.500 CB 1.331 21 residues pruned to eliminate duplicates Z: 22 14.119 1.942 0.662 0.529 0.857 0.524 CB 1.082 22 residues pruned to eliminate duplicates Z: 20 18.660 1.992 0.758 0.582 0.947 0.579 CB 1.193 21 residues pruned to eliminate duplicates Z: 14 28.247 2.199 0.977 0.699 0.923 0.615 CA 1.629 24 residues pruned to eliminate duplicates Z: 13 25.760 2.231 0.817 0.715 1.000 0.583 CA 1.509 16 residues pruned to eliminate duplicates Z: 12 27.120 2.054 1.096 0.853 0.909 0.818 CA 1.544 12 residues pruned to eliminate duplicates Z: 37 43.476 2.313 0.754 0.685 0.917 0.694 CB 1.644 35 residues pruned to eliminate duplicates Z: 12 26.106 2.148 0.911 0.777 1.000 0.455 CA 1.501 15 residues pruned to eliminate duplicates Z: 12 26.713 2.176 0.968 0.816 1.000 0.545 CA 1.430 12 residues pruned to eliminate duplicates Z: 36 43.446 2.310 0.700 0.699 0.943 0.629 CB 1.654 36 residues pruned to eliminate duplicates Z: 42 37.695 2.093 0.641 0.628 0.927 0.561 CB 1.640 42 residues pruned to eliminate duplicates Z: 38 39.936 2.286 0.625 0.674 0.946 0.595 CB 1.591 38 residues pruned to eliminate duplicates Z: 39 44.958 2.241 0.750 0.656 0.974 0.605 CB 1.653 42 residues pruned to eliminate duplicates Z: 14 25.020 2.157 0.810 0.716 1.000 0.692 CA 1.462 14 residues pruned to eliminate duplicates Z: 37 42.526 2.300 0.685 0.709 0.944 0.639 CB 1.602 37 residues pruned to eliminate duplicates Z: 40 46.520 2.214 0.754 0.723 0.974 0.641 CB 1.610 34 residues pruned to eliminate duplicates Z: 21 30.170 2.291 0.412 0.758 1.000 0.600 CA 1.657 21 residues pruned to eliminate duplicates Z: 37 43.520 2.312 0.685 0.696 0.972 0.639 CB 1.601 37 residues pruned to eliminate duplicates Z: 37 42.251 2.286 0.688 0.690 0.972 0.611 CB 1.577 36 residues pruned to eliminate duplicates Z: 19 28.571 2.339 0.472 0.894 0.889 0.444 CB 1.579 19 residues pruned to eliminate duplicates Z: 38 44.343 2.280 0.765 0.669 0.973 0.649 CB 1.593 38 residues pruned to eliminate duplicates Z: 19 36.040 2.264 0.647 0.869 1.000 0.667 CB 1.665 19 residues pruned to eliminate duplicates Z: 38 43.423 2.255 0.794 0.686 0.973 0.703 CB 1.530 38 residues pruned to eliminate duplicates Z: 38 41.851 2.243 0.837 0.663 0.919 0.676 CB 1.562 38 residues pruned to eliminate duplicates Z: 37 48.858 2.320 0.830 0.675 0.972 0.472 CB 1.678 41 residues pruned to eliminate duplicates Z: 18 31.475 2.296 0.732 0.884 0.941 0.471 CB 1.473 18 residues pruned to eliminate duplicates Z: 37 45.865 2.280 0.874 0.704 0.972 0.611 CB 1.528 37 residues pruned to eliminate duplicates Z: 18 33.393 2.386 0.708 0.873 0.882 0.588 CB 1.640 18 residues pruned to eliminate duplicates Z: 38 46.071 2.282 0.917 0.674 0.946 0.486 CB 1.559 38 residues pruned to eliminate duplicates Z: 38 42.415 2.287 0.744 0.672 0.973 0.595 CB 1.534 38 residues pruned to eliminate duplicates Z: 38 46.705 2.259 0.835 0.686 0.973 0.622 CB 1.605 38 residues pruned to eliminate duplicates Z: 19 36.187 2.313 0.907 0.884 0.889 0.111 CB 1.571 19 residues pruned to eliminate duplicates Z: 38 42.664 2.271 0.857 0.665 0.946 0.649 CB 1.509 38 residues pruned to eliminate duplicates Z: 37 46.286 2.327 0.764 0.679 0.944 0.583 CB 1.688 37 residues pruned to eliminate duplicates Z: 37 45.437 2.279 0.853 0.707 0.944 0.667 CB 1.573 37 residues pruned to eliminate duplicates Z: 37 45.156 2.267 0.781 0.701 1.000 0.667 CB 1.552 37 residues pruned to eliminate duplicates Z: 47 44.009 2.234 0.718 0.546 0.935 0.609 CA 1.729 47 residues pruned to eliminate duplicates Z: 13 23.655 2.132 0.827 0.663 0.833 0.417 CA 1.810 13 residues pruned to eliminate duplicates Z: 46 42.441 2.256 0.702 0.588 0.889 0.622 CA 1.705 46 residues pruned to eliminate duplicates Z: 46 48.807 2.286 0.761 0.583 0.956 0.644 CA 1.747 46 residues pruned to eliminate duplicates Z: 45 47.614 2.268 0.799 0.605 0.909 0.659 CA 1.751 45 residues pruned to eliminate duplicates Z: 11 29.079 2.178 0.908 0.792 1.000 0.500 CB 1.712 11 residues pruned to eliminate duplicates Z: 45 49.062 2.284 0.733 0.616 0.955 0.659 CB 1.755 46 residues pruned to eliminate duplicates Z: 10 18.474 2.138 0.853 0.781 0.889 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 48 41.916 2.238 0.645 0.575 0.915 0.681 CB 1.689 48 residues pruned to eliminate duplicates Z: 47 42.051 2.220 0.688 0.558 0.913 0.609 CA 1.712 47 residues pruned to eliminate duplicates Z: 47 42.244 2.241 0.709 0.552 0.891 0.609 CB 1.734 47 residues pruned to eliminate duplicates Z: 46 42.104 2.261 0.653 0.558 0.911 0.600 CB 1.741 46 residues pruned to eliminate duplicates Z: 38 46.726 2.316 0.782 0.628 0.946 0.568 CA 1.744 37 residues pruned to eliminate duplicates Z: 10 24.927 2.255 1.011 0.668 1.000 0.556 CA 1.569 10 residues pruned to eliminate duplicates Z: 47 39.598 2.223 0.610 0.550 0.891 0.587 CB 1.744 47 residues pruned to eliminate duplicates Z: 26 35.066 2.249 0.913 0.575 0.920 0.680 CB 1.648 26 residues pruned to eliminate duplicates Z: 40 44.175 2.272 0.835 0.616 0.897 0.513 CA 1.694 39 residues pruned to eliminate duplicates Z: 9 21.034 2.248 0.722 0.894 1.000 0.875 CA 1.378 9 residues pruned to eliminate duplicates Z: 34 25.931 2.065 0.700 0.488 0.818 0.576 CB 1.590 34 residues pruned to eliminate duplicates Z: 42 39.423 2.258 0.717 0.547 0.902 0.537 CB 1.680 42 residues pruned to eliminate duplicates Z: 25 31.371 2.281 0.741 0.559 0.917 0.542 CA 1.661 25 residues pruned to eliminate duplicates Z: 46 44.734 2.246 0.808 0.586 0.911 0.556 CB 1.660 46 residues pruned to eliminate duplicates Z: 26 28.987 2.184 0.770 0.519 0.920 0.600 CA 1.599 26 residues pruned to eliminate duplicates Z: 45 45.433 2.250 0.824 0.584 0.909 0.568 CB 1.693 45 residues pruned to eliminate duplicates Z: 47 45.582 2.258 0.722 0.563 0.935 0.652 CB 1.740 47 residues pruned to eliminate duplicates Z: 46 43.056 2.250 0.736 0.580 0.933 0.578 CB 1.630 46 residues pruned to eliminate duplicates Z: 46 39.391 2.241 0.777 0.562 0.844 0.489 CB 1.644 46 residues pruned to eliminate duplicates Z: 47 47.973 2.237 0.777 0.570 0.957 0.435 CA 1.738 47 residues pruned to eliminate duplicates Z: 28 34.110 2.263 0.925 0.558 0.926 0.593 CA 1.538 28 residues pruned to eliminate duplicates Z: 25 17.052 1.987 0.687 0.448 0.875 0.625 CB 1.252 25 residues pruned to eliminate duplicates Z: 37 35.560 2.187 0.867 0.535 0.917 0.750 CA 1.529 37 residues pruned to eliminate duplicates Z: 46 48.166 2.257 0.767 0.592 0.956 0.622 CB 1.725 46 residues pruned to eliminate duplicates Z: 19 21.039 2.141 0.466 0.695 0.833 0.722 CA 1.587 19 residues pruned to eliminate duplicates Z: 46 41.842 2.245 0.678 0.573 0.911 0.644 CA 1.694 46 residues pruned to eliminate duplicates Z: 8 7.025 1.839 0.534 0.463 0.714 0.571 CA 1.369 8 residues pruned to eliminate duplicates Z: 14 27.868 2.175 0.835 0.842 1.000 0.846 CA 1.443 14 residues pruned to eliminate duplicates Z: 44 33.480 2.189 0.594 0.532 0.953 0.605 CB 1.487 44 residues pruned to eliminate duplicates Z: 43 36.632 2.263 0.698 0.535 0.952 0.619 CB 1.491 43 residues pruned to eliminate duplicates Z: 43 40.558 2.277 0.755 0.569 0.976 0.690 CB 1.501 42 residues pruned to eliminate duplicates Z: 13 30.288 2.201 0.886 0.887 1.000 1.000 CB 1.519 14 residues pruned to eliminate duplicates Z: 13 26.784 2.187 0.881 0.850 0.917 0.917 CA 1.519 13 residues pruned to eliminate duplicates Z: 42 36.762 2.315 0.597 0.553 0.976 0.610 CB 1.512 42 residues pruned to eliminate duplicates Z: 14 23.178 2.166 0.618 0.868 1.000 0.923 CA 1.340 14 residues pruned to eliminate duplicates Z: 43 36.064 2.246 0.625 0.554 0.952 0.667 CB 1.518 43 residues pruned to eliminate duplicates Z: 43 33.972 2.262 0.620 0.541 0.929 0.643 CB 1.481 43 residues pruned to eliminate duplicates Z: 42 36.124 2.275 0.573 0.565 0.976 0.659 CB 1.517 42 residues pruned to eliminate duplicates Z: 44 34.606 2.219 0.579 0.541 0.977 0.721 CB 1.480 44 residues pruned to eliminate duplicates Z: 42 35.553 2.327 0.559 0.555 0.951 0.659 CB 1.524 42 residues pruned to eliminate duplicates Z: 42 39.040 2.298 0.616 0.570 0.976 0.756 CB 1.573 42 residues pruned to eliminate duplicates Z: 44 32.412 2.235 0.472 0.562 0.930 0.628 CB 1.521 44 residues pruned to eliminate duplicates Z: 42 35.145 2.309 0.503 0.577 0.976 0.732 CB 1.506 42 residues pruned to eliminate duplicates Z: 29 29.921 2.234 0.482 0.590 0.964 0.679 CA 1.625 29 residues pruned to eliminate duplicates Z: 43 30.754 2.269 0.346 0.541 0.976 0.667 CB 1.530 43 residues pruned to eliminate duplicates Z: 38 35.241 2.310 0.609 0.536 0.946 0.568 CB 1.591 38 residues pruned to eliminate duplicates Z: 42 35.022 2.298 0.519 0.553 0.951 0.659 CB 1.565 42 residues pruned to eliminate duplicates Z: 42 37.158 2.286 0.671 0.563 0.951 0.634 CB 1.502 42 residues pruned to eliminate duplicates Z: 42 35.856 2.308 0.593 0.544 0.951 0.683 CB 1.533 42 residues pruned to eliminate duplicates Z: 42 29.240 2.279 0.374 0.512 0.976 0.732 CB 1.477 42 residues pruned to eliminate duplicates Z: 32 28.557 2.309 0.570 0.488 0.968 0.742 CB 1.480 32 residues pruned to eliminate duplicates Z: 56 52.158 2.272 0.839 0.632 0.964 0.618 CB 1.543 74 residues pruned to eliminate duplicates Z: 6 4.591 1.870 0.011 0.398 1.000 0.600 CA 1.209 6 residues pruned to eliminate duplicates Z: 42 35.229 2.302 0.497 0.568 0.976 0.732 CB 1.533 42 residues pruned to eliminate duplicates Z: 33 26.425 2.289 0.508 0.473 0.969 0.594 CB 1.437 33 residues pruned to eliminate duplicates Z: 41 36.223 2.357 0.463 0.565 0.975 0.775 CB 1.599 41 residues pruned to eliminate duplicates Z: 42 36.878 2.307 0.624 0.577 0.976 0.756 CB 1.463 42 residues pruned to eliminate duplicates Z: 42 33.707 2.298 0.501 0.554 0.951 0.707 CB 1.522 42 residues pruned to eliminate duplicates Z: 42 37.397 2.332 0.544 0.579 0.976 0.732 CB 1.540 42 residues pruned to eliminate duplicates Z: 42 34.644 2.289 0.614 0.546 0.927 0.732 CB 1.511 42 residues pruned to eliminate duplicates Z: 33 28.433 2.330 0.499 0.479 0.969 0.688 CB 1.518 33 residues pruned to eliminate duplicates Z: 42 36.527 2.321 0.545 0.550 0.976 0.707 CB 1.552 42 residues pruned to eliminate duplicates Z: 9 6.621 2.066 0.507 0.540 0.875 0.875 CB 0.827 Z: 11 15.205 1.978 0.342 0.845 1.000 0.700 CB 1.347 Z: 10 14.001 1.971 0.357 0.792 1.000 0.556 CA 1.350 10 residues pruned to eliminate duplicates Z: 47 56.766 2.392 0.864 0.713 0.935 0.739 CB 1.655 47 residues pruned to eliminate duplicates Z: 48 51.626 2.370 0.848 0.686 0.915 0.702 CB 1.584 48 residues pruned to eliminate duplicates Z: 48 51.691 2.369 0.735 0.682 0.936 0.617 CB 1.657 48 residues pruned to eliminate duplicates Z: 11 16.318 1.908 0.484 0.762 1.000 0.700 CA 1.444 11 residues pruned to eliminate duplicates Z: 9 17.844 2.189 0.428 0.740 1.000 0.875 CA 1.627 11 residues pruned to eliminate duplicates Z: 12 16.868 2.100 0.716 0.606 0.909 0.727 CB 1.403 9 residues pruned to eliminate duplicates Z: 15 33.929 2.212 1.360 0.752 1.000 0.571 CB 1.387 15 residues pruned to eliminate duplicates Z: 48 45.332 2.324 0.744 0.691 0.915 0.638 CB 1.497 48 residues pruned to eliminate duplicates Z: 49 55.624 2.355 0.907 0.684 0.938 0.688 CB 1.611 61 residues pruned to eliminate duplicates Z: 49 45.515 2.321 0.727 0.663 0.917 0.646 CB 1.538 49 residues pruned to eliminate duplicates Z: 41 48.088 2.381 0.872 0.698 0.900 0.625 CB 1.582 41 residues pruned to eliminate duplicates Z: 48 56.021 2.382 0.787 0.710 0.957 0.723 CB 1.658 48 residues pruned to eliminate duplicates Z: 12 36.363 2.332 1.287 0.849 1.000 0.636 CB 1.524 12 residues pruned to eliminate duplicates Z: 49 56.004 2.355 0.851 0.689 0.958 0.625 CB 1.626 49 residues pruned to eliminate duplicates Z: 48 59.027 2.397 0.839 0.697 0.979 0.617 CB 1.666 48 residues pruned to eliminate duplicates Z: 47 52.213 2.370 0.768 0.691 0.935 0.652 CB 1.650 47 residues pruned to eliminate duplicates Z: 49 54.940 2.363 0.795 0.680 0.979 0.667 CB 1.618 49 residues pruned to eliminate duplicates Z: 49 53.688 2.361 0.781 0.686 0.958 0.625 CB 1.622 49 residues pruned to eliminate duplicates Z: 48 55.136 2.359 0.882 0.686 0.936 0.617 CB 1.631 48 residues pruned to eliminate duplicates Z: 48 58.250 2.383 0.816 0.687 0.979 0.596 CB 1.691 48 residues pruned to eliminate duplicates Z: 48 57.080 2.384 0.913 0.696 0.936 0.596 CB 1.631 48 residues pruned to eliminate duplicates Z: 49 59.523 2.372 1.032 0.697 0.938 0.646 CB 1.589 49 residues pruned to eliminate duplicates Z: 48 59.902 2.386 0.905 0.701 0.979 0.723 CB 1.636 48 residues pruned to eliminate duplicates Z: 50 51.964 2.330 0.841 0.668 0.959 0.633 CB 1.546 50 residues pruned to eliminate duplicates Z: 48 60.170 2.393 0.917 0.702 0.957 0.574 CB 1.662 48 residues pruned to eliminate duplicates Z: 19 29.820 2.402 0.643 0.857 0.889 0.500 CB 1.476 19 residues pruned to eliminate duplicates Z: 49 53.525 2.356 0.923 0.678 0.917 0.583 CB 1.579 49 residues pruned to eliminate duplicates Z: 49 53.828 2.356 0.873 0.677 0.938 0.625 CB 1.595 49 residues pruned to eliminate duplicates Z: 47 62.088 2.410 1.006 0.709 0.957 0.696 CB 1.637 47 residues pruned to eliminate duplicates Z: 18 33.934 2.441 0.957 0.892 0.882 0.706 CB 1.402 18 residues pruned to eliminate duplicates Z: 48 60.434 2.394 0.991 0.695 0.957 0.553 CB 1.617 48 residues pruned to eliminate duplicates Z: 41 57.410 2.394 1.093 0.694 0.950 0.550 CB 1.598 41 residues pruned to eliminate duplicates Z: 49 51.751 2.344 0.851 0.673 0.938 0.583 CB 1.566 49 residues pruned to eliminate duplicates Z: 48 58.418 2.360 0.966 0.698 0.979 0.574 CB 1.566 48 residues pruned to eliminate duplicates Z: 39 53.776 2.430 0.811 0.720 1.000 0.658 CB 1.625 39 residues pruned to eliminate duplicates Z: 48 59.575 2.368 0.955 0.703 0.979 0.638 CB 1.594 48 residues pruned to eliminate duplicates Z: 49 57.668 2.365 0.939 0.697 0.938 0.604 CB 1.618 49 residues pruned to eliminate duplicates Z: 49 54.186 2.334 0.819 0.681 0.958 0.708 CB 1.628 49 residues pruned to eliminate duplicates Z: 49 57.264 2.339 1.037 0.686 0.938 0.604 CB 1.560 49 residues pruned to eliminate duplicates Z: 48 57.769 2.376 0.861 0.702 0.957 0.553 CB 1.657 48 residues pruned to eliminate duplicates Z: 48 60.594 2.379 0.998 0.707 0.957 0.574 CB 1.608 48 residues pruned to eliminate duplicates Z: 48 60.642 2.381 0.889 0.713 0.979 0.660 CB 1.656 48 residues pruned to eliminate duplicates Z: 48 64.650 2.387 0.981 0.720 0.979 0.617 CB 1.670 48 residues pruned to eliminate duplicates Z: 9 5.599 1.531 0.748 0.489 0.625 0.375 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 3.947 1.537 0.537 0.316 1.000 0.600 N 0.916 6 residues pruned to eliminate duplicates Z: 16 19.356 1.928 0.880 0.559 0.933 0.800 CB 1.395 16 residues pruned to eliminate duplicates Z: 21 21.953 2.003 0.871 0.549 0.900 0.550 CB 1.388 21 residues pruned to eliminate duplicates Z: 17 16.223 1.803 0.820 0.524 0.875 0.750 CB 1.379 17 residues pruned to eliminate duplicates Z: 15 25.251 2.045 0.942 0.681 0.929 0.786 CB 1.550 15 residues pruned to eliminate duplicates Z: 24 18.356 1.947 0.811 0.458 0.826 0.478 CB 1.371 24 residues pruned to eliminate duplicates Z: 22 17.504 1.966 0.845 0.492 0.857 0.667 CB 1.239 22 residues pruned to eliminate duplicates Z: 22 19.629 2.006 0.791 0.536 0.857 0.714 CB 1.342 22 residues pruned to eliminate duplicates Z: 15 19.472 1.950 0.827 0.610 0.929 0.643 CB 1.417 16 residues pruned to eliminate duplicates Z: 11 23.316 1.982 0.891 0.851 1.000 0.700 CB 1.456 11 residues pruned to eliminate duplicates Z: 11 19.686 1.985 0.796 0.835 0.900 0.700 CA 1.453 11 residues pruned to eliminate duplicates Z: 13 22.533 2.132 0.557 0.821 1.000 0.750 CB 1.484 13 residues pruned to eliminate duplicates Z: 37 24.445 2.077 0.619 0.498 0.889 0.611 CB 1.366 37 residues pruned to eliminate duplicates Z: 37 40.814 2.216 1.010 0.555 0.861 0.583 CB 1.681 37 residues pruned to eliminate duplicates Z: 37 24.432 2.046 0.567 0.489 0.917 0.694 CB 1.400 37 residues pruned to eliminate duplicates Z: 32 21.305 2.042 0.495 0.483 0.871 0.677 CB 1.464 32 residues pruned to eliminate duplicates Z: 23 20.911 2.150 0.628 0.490 0.864 0.636 CB 1.490 23 residues pruned to eliminate duplicates Z: 23 26.127 2.203 0.651 0.554 0.909 0.727 CB 1.599 23 residues pruned to eliminate duplicates Z: 23 25.662 2.195 0.620 0.524 0.955 0.591 CB 1.574 23 residues pruned to eliminate duplicates Z: 24 21.936 2.106 0.586 0.477 0.913 0.609 CB 1.535 24 residues pruned to eliminate duplicates Z: 23 26.299 2.205 0.699 0.532 0.909 0.682 CB 1.596 23 residues pruned to eliminate duplicates Z: 37 25.178 2.070 0.597 0.500 0.889 0.611 CB 1.429 37 residues pruned to eliminate duplicates Z: 24 27.500 2.155 0.755 0.575 0.957 0.696 CB 1.475 30 residues pruned to eliminate duplicates Z: 6 7.326 2.251 0.260 0.290 1.000 0.600 CB 1.463 6 residues pruned to eliminate duplicates Z: 37 26.355 2.093 0.550 0.493 0.944 0.750 CB 1.444 37 residues pruned to eliminate duplicates Z: 6 2.232 1.456 0.911 0.278 0.800 0.200 N 0.576 6 residues pruned to eliminate duplicates Z: 31 21.783 2.079 0.481 0.468 0.867 0.633 CB 1.539 31 residues pruned to eliminate duplicates Z: 23 21.430 2.156 0.597 0.495 0.909 0.591 CB 1.467 23 residues pruned to eliminate duplicates Z: 37 26.142 2.072 0.548 0.492 0.944 0.639 CB 1.450 37 residues pruned to eliminate duplicates Z: 37 24.405 2.085 0.477 0.518 0.917 0.750 CB 1.416 37 residues pruned to eliminate duplicates Z: 38 23.598 2.016 0.607 0.493 0.892 0.703 CB 1.352 38 residues pruned to eliminate duplicates Z: 84 43.842 2.139 0.748 0.487 0.855 0.530 CB 1.524 103 residues pruned to eliminate duplicates Z: 6 4.661 1.402 0.486 0.450 1.000 0.600 N 1.053 6 residues pruned to eliminate duplicates Z: 13 9.438 1.946 0.351 0.458 0.917 0.750 CB 1.180 13 residues pruned to eliminate duplicates Z: 14 7.747 1.816 0.374 0.476 0.846 0.692 CB 1.043 14 residues pruned to eliminate duplicates Z: 38 24.272 2.019 0.513 0.504 0.946 0.703 CB 1.376 38 residues pruned to eliminate duplicates Z: 14 7.350 1.813 0.189 0.484 0.846 0.769 CB 1.136 14 residues pruned to eliminate duplicates Z: 12 5.522 1.923 -0.073 0.351 0.818 0.455 CB 1.342 12 residues pruned to eliminate duplicates Z: 7 5.142 1.804 0.047 0.691 1.000 0.833 CB 0.933 7 residues pruned to eliminate duplicates Z: 8 8.764 1.807 0.498 0.423 1.000 0.714 CB 1.326 8 residues pruned to eliminate duplicates Z: 31 20.417 2.083 0.570 0.470 0.800 0.467 CB 1.469 31 residues pruned to eliminate duplicates Z: 33 19.111 2.062 0.550 0.441 0.812 0.375 CB 1.383 33 residues pruned to eliminate duplicates Z: 32 20.110 2.107 0.523 0.458 0.774 0.484 CB 1.517 32 residues pruned to eliminate duplicates Z: 41 22.054 2.119 0.552 0.332 0.875 0.475 CB 1.457 41 residues pruned to eliminate duplicates Z: 12 14.464 1.982 0.372 0.625 0.909 0.364 CB 1.567 12 residues pruned to eliminate duplicates Z: 27 23.079 2.162 0.627 0.445 0.885 0.385 CB 1.540 27 residues pruned to eliminate duplicates Z: 26 21.249 2.148 0.553 0.434 0.840 0.560 CB 1.624 26 residues pruned to eliminate duplicates Z: 32 17.075 2.093 0.343 0.441 0.839 0.613 CB 1.383 32 residues pruned to eliminate duplicates Z: 32 19.821 2.067 0.471 0.454 0.806 0.484 CB 1.522 32 residues pruned to eliminate duplicates Z: 31 20.289 2.124 0.414 0.434 0.867 0.500 CB 1.523 31 residues pruned to eliminate duplicates Z: 32 22.760 2.073 0.618 0.514 0.806 0.484 CB 1.490 32 residues pruned to eliminate duplicates Z: 40 29.129 2.180 0.596 0.428 0.923 0.564 CB 1.565 40 residues pruned to eliminate duplicates Z: 30 23.913 2.137 0.618 0.497 0.862 0.552 CB 1.493 30 residues pruned to eliminate duplicates Z: 21 21.248 2.057 0.685 0.539 0.850 0.450 CB 1.553 21 residues pruned to eliminate duplicates Z: 6 5.605 1.590 0.988 0.325 0.800 0.400 N 1.201 6 residues pruned to eliminate duplicates Z: 26 14.786 1.996 0.404 0.392 0.800 0.600 CB 1.480 26 residues pruned to eliminate duplicates Z: 23 21.663 2.135 0.743 0.541 0.773 0.545 CB 1.543 23 residues pruned to eliminate duplicates Z: 6 2.975 1.733 0.479 0.239 0.800 0.400 CB 0.879 Z: 9 6.827 2.076 0.441 0.428 0.750 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 29 13.454 1.919 0.492 0.393 0.786 0.464 CB 1.265 35 residues pruned to eliminate duplicates Z: 21 16.866 1.951 0.812 0.484 0.800 0.550 CB 1.355 21 residues pruned to eliminate duplicates Z: 30 25.658 2.127 0.661 0.502 0.862 0.586 CB 1.562 30 residues pruned to eliminate duplicates Z: 40 30.684 2.199 0.611 0.449 0.923 0.590 CB 1.583 40 residues pruned to eliminate duplicates Z: 20 14.796 1.962 0.592 0.369 0.842 0.579 CB 1.485 20 residues pruned to eliminate duplicates Z: 17 10.172 2.089 0.275 0.342 0.875 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 16 12.620 2.145 0.351 0.364 0.933 0.600 CB 1.395 16 residues pruned to eliminate duplicates Z: 41 23.655 2.141 0.375 0.401 0.900 0.500 CB 1.567 40 residues pruned to eliminate duplicates Z: 7 8.792 1.920 0.896 0.455 0.667 0.667 CA 1.549 7 residues pruned to eliminate duplicates Z: 9 20.868 2.385 0.721 0.542 1.000 0.875 CA 1.725 9 residues pruned to eliminate duplicates Z: 9 20.818 2.421 0.902 0.488 0.875 0.750 CB 1.849 9 residues pruned to eliminate duplicates Z: 11 19.065 2.276 0.985 0.436 0.900 0.600 CB 1.583 11 residues pruned to eliminate duplicates Z: 25 23.246 2.315 0.617 0.470 0.792 0.375 CB 1.650 25 residues pruned to eliminate duplicates Z: 29 22.569 2.255 0.560 0.474 0.786 0.393 CB 1.584 29 residues pruned to eliminate duplicates Z: 20 20.567 2.228 0.529 0.579 0.789 0.421 CA 1.625 20 residues pruned to eliminate duplicates Z: 45 44.801 2.358 0.619 0.564 0.909 0.500 CB 1.831 45 residues pruned to eliminate duplicates Z: 47 42.476 2.378 0.592 0.557 0.826 0.587 CB 1.894 47 residues pruned to eliminate duplicates Z: 48 47.432 2.373 0.739 0.557 0.851 0.617 CB 1.863 48 residues pruned to eliminate duplicates Z: 48 49.304 2.372 0.731 0.549 0.894 0.553 CB 1.869 48 residues pruned to eliminate duplicates Z: 17 12.767 2.206 0.411 0.453 0.688 0.375 CB 1.566 17 residues pruned to eliminate duplicates Z: 48 43.324 2.409 0.463 0.598 0.872 0.553 CB 1.872 48 residues pruned to eliminate duplicates Z: 49 44.359 2.380 0.676 0.513 0.854 0.479 CB 1.855 49 residues pruned to eliminate duplicates Z: 48 45.830 2.374 0.638 0.607 0.851 0.574 CB 1.825 48 residues pruned to eliminate duplicates Z: 24 28.111 2.368 0.716 0.442 0.870 0.478 CB 1.760 24 residues pruned to eliminate duplicates Z: 47 56.601 2.440 0.743 0.579 0.957 0.630 CB 1.901 47 residues pruned to eliminate duplicates Z: 47 51.075 2.423 0.745 0.544 0.891 0.565 CB 1.914 47 residues pruned to eliminate duplicates Z: 47 51.194 2.431 0.738 0.553 0.891 0.652 CA 1.903 47 residues pruned to eliminate duplicates Z: 47 49.884 2.412 0.733 0.565 0.870 0.565 CB 1.900 47 residues pruned to eliminate duplicates Z: 46 44.398 2.338 0.688 0.543 0.889 0.511 CB 1.809 46 residues pruned to eliminate duplicates Z: 47 44.424 2.370 0.542 0.595 0.870 0.565 CB 1.882 47 residues pruned to eliminate duplicates Z: 40 44.331 2.347 0.720 0.592 0.872 0.538 CB 1.846 40 residues pruned to eliminate duplicates Z: 47 44.819 2.337 0.715 0.578 0.826 0.652 CA 1.851 47 residues pruned to eliminate duplicates Z: 46 48.458 2.377 0.608 0.622 0.911 0.644 CA 1.849 46 residues pruned to eliminate duplicates Z: 48 53.446 2.374 0.672 0.603 0.979 0.532 CB 1.819 48 residues pruned to eliminate duplicates Z: 48 42.243 2.238 0.674 0.586 0.894 0.532 CB 1.695 48 residues pruned to eliminate duplicates Z: 36 43.680 2.402 0.780 0.577 0.857 0.629 CB 1.871 36 residues pruned to eliminate duplicates Z: 44 47.064 2.364 0.760 0.547 0.907 0.605 CB 1.816 44 residues pruned to eliminate duplicates Z: 39 44.954 2.363 0.756 0.581 0.895 0.605 CB 1.817 39 residues pruned to eliminate duplicates Z: 38 49.281 2.375 0.857 0.553 0.946 0.568 CB 1.845 38 residues pruned to eliminate duplicates Z: 44 43.570 2.276 0.776 0.538 0.907 0.651 CB 1.746 44 residues pruned to eliminate duplicates Z: 47 51.827 2.366 0.798 0.600 0.891 0.543 CB 1.832 47 residues pruned to eliminate duplicates Z: 85 51.803 2.260 0.687 0.499 0.917 0.560 CB 1.618 87 residues pruned to eliminate duplicates Z: 21 38.832 2.391 0.843 0.718 0.850 0.400 CA 1.903 21 residues pruned to eliminate duplicates Z: 41 46.269 2.336 0.819 0.545 0.925 0.575 CB 1.781 41 residues pruned to eliminate duplicates Z: 41 38.090 2.323 0.721 0.486 0.875 0.475 CB 1.746 41 residues pruned to eliminate duplicates Z: 37 43.407 2.386 0.796 0.560 0.861 0.694 CB 1.850 37 residues pruned to eliminate duplicates Z: 37 45.430 2.381 0.643 0.576 0.917 0.694 CB 1.962 37 residues pruned to eliminate duplicates Z: 38 53.079 2.419 0.769 0.612 0.946 0.676 CB 1.939 38 residues pruned to eliminate duplicates Z: 49 37.229 2.224 0.671 0.514 0.854 0.479 CB 1.670 49 residues pruned to eliminate duplicates Z: 37 51.024 2.400 0.788 0.607 0.944 0.667 CB 1.895 37 residues pruned to eliminate duplicates Z: 38 54.521 2.402 0.844 0.624 0.946 0.595 CB 1.904 38 residues pruned to eliminate duplicates Z: 27 38.072 2.366 0.693 0.630 0.923 0.769 CA 1.788 27 residues pruned to eliminate duplicates Z: 46 46.867 2.377 0.573 0.610 0.889 0.622 CA 1.894 46 residues pruned to eliminate duplicates Z: 37 46.920 2.392 0.662 0.576 0.972 0.583 CB 1.880 37 residues pruned to eliminate duplicates Z: 37 52.570 2.404 0.786 0.591 0.972 0.667 CB 1.923 37 residues pruned to eliminate duplicates Z: 37 42.191 2.377 0.609 0.558 0.944 0.722 CB 1.841 37 residues pruned to eliminate duplicates Z: 48 45.167 2.399 0.609 0.551 0.872 0.617 CB 1.862 48 residues pruned to eliminate duplicates Z: 38 48.540 2.396 0.653 0.617 0.919 0.703 CA 1.964 38 residues pruned to eliminate duplicates Z: 11 13.697 2.132 0.415 0.492 0.900 0.800 CB 1.608 Z: 6 2.540 1.263 0.553 0.385 0.800 0.800 C 0.819 6 residues pruned to eliminate duplicates Z: 12 10.090 1.902 0.768 0.417 0.727 0.455 CB 1.356 11 residues pruned to eliminate duplicates Z: 6 5.637 1.790 0.502 0.442 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 17 10.306 1.874 0.211 0.466 1.000 0.438 CB 1.176 17 residues pruned to eliminate duplicates Z: 18 16.252 1.876 0.500 0.571 0.941 0.647 CB 1.389 18 residues pruned to eliminate duplicates Z: 11 13.645 1.787 0.403 0.751 1.000 0.700 CA 1.376 10 residues pruned to eliminate duplicates Z: 9 9.897 1.847 0.014 0.753 1.000 0.625 CA 1.490 9 residues pruned to eliminate duplicates Z: 17 15.060 1.895 0.383 0.559 0.938 0.688 CB 1.447 18 residues pruned to eliminate duplicates Z: 8 5.956 1.668 0.135 0.704 0.714 0.571 CA 1.383 8 residues pruned to eliminate duplicates Z: 18 8.271 1.799 0.226 0.460 0.765 0.529 CB 1.240 18 residues pruned to eliminate duplicates Z: 20 11.710 1.758 0.367 0.510 0.842 0.579 CB 1.315 20 residues pruned to eliminate duplicates Z: 17 12.631 1.902 0.521 0.579 0.875 0.688 CB 1.156 17 residues pruned to eliminate duplicates Z: 12 11.075 1.753 0.481 0.600 0.818 0.636 CB 1.429 12 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 15 B: 31 C: 35 D: 47 E: 7 F: 18 G: 53 H: 9 I: 14 J: 112 K: 10 L: 18 CC for partial structure against native data = 35.44 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.823, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.839, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.852, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.856, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.859, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.858, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.856, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2161 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: 14 24.458 2.108 0.899 0.791 1.000 0.615 CB 1.313 B: 12 18.991 2.192 0.491 0.783 0.909 0.545 CB 1.501 C: 13 26.945 2.145 0.576 0.744 1.000 0.833 CB 1.849 D: 15 24.474 2.081 0.486 0.745 1.000 0.571 CB 1.699 13 residues pruned to eliminate duplicates E: 45 17.711 2.065 0.660 0.343 0.682 0.295 CB 1.356 F: 13 23.715 2.184 0.814 0.795 0.833 0.417 CB 1.601 G: 14 24.546 2.199 0.485 0.759 1.000 0.615 CB 1.655 15 residues pruned to eliminate duplicates H: 6 5.447 1.770 0.760 0.441 0.600 0.400 O 1.384 I: 13 20.381 2.132 0.687 0.694 0.833 0.500 CB 1.645 12 residues pruned to eliminate duplicates J: 11 35.947 2.535 1.162 0.832 0.900 0.500 CB 1.729 11 residues pruned to eliminate duplicates K: 11 22.192 2.130 0.628 0.835 1.000 0.500 CA 1.515 L: 20 18.861 2.174 0.031 0.879 0.947 0.684 CA 1.478 M: 9 15.945 2.271 0.566 0.825 0.875 0.625 CA 1.367 N: 47 47.359 2.356 0.670 0.563 0.935 0.630 CB 1.786 60 residues pruned to eliminate duplicates O: 13 24.154 2.163 0.765 0.835 0.917 0.667 CA 1.493 14 residues pruned to eliminate duplicates P: 16 38.699 2.399 0.808 0.919 1.000 0.467 CB 1.623 Q: 19 25.868 2.312 0.261 0.895 0.889 0.611 CB 1.686 20 residues pruned to eliminate duplicates R: 10 21.822 2.125 0.816 0.822 1.000 0.667 CA 1.427 10 residues pruned to eliminate duplicates S: 19 29.165 2.361 0.535 0.817 0.944 0.611 CB 1.525 19 residues pruned to eliminate duplicates T: 20 30.624 2.298 0.440 0.864 1.000 0.789 CB 1.557 16 residues pruned to eliminate duplicates U: 12 21.189 2.335 0.333 0.724 0.909 0.636 CB 1.845 12 residues pruned to eliminate duplicates V: 13 24.885 2.236 0.820 0.804 0.833 0.583 CA 1.625 13 residues pruned to eliminate duplicates W: 43 31.374 2.257 0.484 0.535 0.952 0.714 CB 1.466 15 residues pruned to eliminate duplicates X: 19 21.518 2.272 0.074 0.869 0.944 0.611 CA 1.608 19 residues pruned to eliminate duplicates Y: 38 40.164 2.342 0.591 0.574 0.946 0.595 CB 1.744 38 residues pruned to eliminate duplicates Z: 14 25.340 2.042 0.722 0.888 1.000 0.846 CA 1.440 14 residues pruned to eliminate duplicates Z: 9 12.841 2.266 0.853 0.808 0.625 0.625 CA 1.322 9 residues pruned to eliminate duplicates Z: 19 21.157 2.122 0.212 0.855 1.000 0.833 CA 1.432 19 residues pruned to eliminate duplicates Z: 15 21.694 2.074 0.499 0.850 0.929 0.571 CA 1.487 15 residues pruned to eliminate duplicates Z: 16 23.810 2.075 0.654 0.811 0.933 0.800 CB 1.464 6 residues pruned to eliminate duplicates Z: 18 19.532 2.363 0.095 0.828 0.941 0.824 CB 1.465 18 residues pruned to eliminate duplicates Z: 8 23.330 2.345 0.956 0.829 0.857 0.857 CA 1.688 8 residues pruned to eliminate duplicates Z: 16 19.976 2.232 0.067 0.921 0.933 0.933 CA 1.633 16 residues pruned to eliminate duplicates Z: 9 17.744 2.283 0.656 0.577 0.875 0.750 CA 1.761 6 residues pruned to eliminate duplicates Z: 12 25.296 2.248 0.890 0.838 0.909 0.545 CB 1.476 12 residues pruned to eliminate duplicates Z: 18 32.898 2.427 0.867 0.925 0.882 0.706 CB 1.400 19 residues pruned to eliminate duplicates Z: 9 18.002 2.202 0.848 0.828 0.750 0.500 CA 1.570 Z: 11 16.580 2.081 0.843 0.472 0.900 0.600 CB 1.564 9 residues pruned to eliminate duplicates Z: 19 28.429 2.374 0.435 0.864 0.944 0.778 CB 1.527 19 residues pruned to eliminate duplicates Z: 14 28.444 2.117 0.904 0.881 1.000 0.769 CA 1.417 14 residues pruned to eliminate duplicates Z: 18 23.383 2.438 0.508 0.860 0.824 0.412 CB 1.377 18 residues pruned to eliminate duplicates Z: 7 7.673 2.098 0.300 0.557 0.833 0.833 CB 1.305 7 residues pruned to eliminate duplicates Z: 15 18.375 2.073 0.475 0.814 0.929 0.643 CA 1.316 15 residues pruned to eliminate duplicates Z: 9 14.749 2.294 0.426 0.855 0.875 0.750 CA 1.345 9 residues pruned to eliminate duplicates Z: 39 41.034 2.361 0.538 0.586 0.921 0.526 CA 1.832 39 residues pruned to eliminate duplicates Z: 14 23.605 2.219 0.411 0.798 1.000 0.846 CB 1.610 14 residues pruned to eliminate duplicates Z: 14 27.521 2.202 0.836 0.803 0.846 0.385 CB 1.712 15 residues pruned to eliminate duplicates Z: 10 7.287 1.825 0.574 0.449 0.889 0.556 CB 1.002 Z: 10 20.162 2.100 0.697 0.778 0.889 0.333 CA 1.660 9 residues pruned to eliminate duplicates Z: 18 29.348 2.321 0.387 0.888 1.000 0.647 CB 1.592 19 residues pruned to eliminate duplicates Z: 19 33.036 2.300 0.746 0.867 0.944 0.667 CB 1.502 18 residues pruned to eliminate duplicates Z: 20 19.109 2.164 0.039 0.859 0.947 0.895 CA 1.515 20 residues pruned to eliminate duplicates Z: 15 18.307 2.277 -0.008 0.921 0.929 0.929 CB 1.641 14 residues pruned to eliminate duplicates Z: 13 28.898 2.165 1.184 0.845 1.000 0.750 CB 1.312 13 residues pruned to eliminate duplicates Z: 20 28.957 2.234 0.504 0.860 0.947 0.737 CB 1.534 20 residues pruned to eliminate duplicates Z: 13 22.681 2.247 0.425 0.776 0.917 0.750 CB 1.749 13 residues pruned to eliminate duplicates Z: 10 13.890 2.042 0.566 0.769 0.889 0.667 CA 1.284 10 residues pruned to eliminate duplicates Z: 13 27.999 2.173 0.716 0.821 1.000 0.500 CA 1.641 13 residues pruned to eliminate duplicates Z: 11 22.441 2.064 0.982 0.832 0.900 0.600 CA 1.447 11 residues pruned to eliminate duplicates Z: 42 33.554 2.274 0.566 0.559 0.951 0.756 CB 1.461 41 residues pruned to eliminate duplicates Z: 12 15.346 1.921 0.676 0.764 0.909 0.455 CA 1.250 12 residues pruned to eliminate duplicates Z: 13 24.779 2.161 0.864 0.808 1.000 0.750 CB 1.357 13 residues pruned to eliminate duplicates Z: 12 22.057 2.057 0.798 0.838 1.000 0.636 CA 1.344 11 residues pruned to eliminate duplicates Z: 9 26.278 2.273 0.931 0.892 1.000 0.875 CA 1.520 9 residues pruned to eliminate duplicates Z: 14 25.327 2.182 0.934 0.786 0.923 0.692 CB 1.402 14 residues pruned to eliminate duplicates Z: 10 11.887 1.785 0.519 0.789 1.000 0.667 CB 1.134 Z: 25 29.525 2.170 0.912 0.590 0.917 0.625 CB 1.454 17 residues pruned to eliminate duplicates Z: 15 12.998 1.995 0.247 0.562 0.857 0.357 CB 1.533 Z: 14 28.768 2.422 0.524 0.941 0.923 0.385 CB 1.626 14 residues pruned to eliminate duplicates Z: 15 24.048 2.042 0.643 0.718 1.000 0.643 CA 1.573 15 residues pruned to eliminate duplicates Z: 48 46.269 2.230 0.737 0.594 0.936 0.553 CA 1.702 42 residues pruned to eliminate duplicates Z: 19 30.935 2.379 0.655 0.895 0.944 0.667 CB 1.406 19 residues pruned to eliminate duplicates Z: 46 49.133 2.320 0.786 0.597 0.889 0.511 CB 1.813 47 residues pruned to eliminate duplicates Z: 16 27.876 2.135 0.736 0.736 1.000 0.533 CB 1.571 16 residues pruned to eliminate duplicates Z: 8 20.169 2.418 0.743 0.566 0.857 0.857 CB 1.980 8 residues pruned to eliminate duplicates Z: 12 16.147 2.137 0.716 0.716 0.818 0.364 CB 1.334 Z: 11 28.040 2.458 0.972 0.880 0.900 0.500 CA 1.473 11 residues pruned to eliminate duplicates Z: 47 53.707 2.357 0.733 0.600 0.978 0.587 CB 1.802 46 residues pruned to eliminate duplicates Z: 45 34.979 2.224 0.629 0.477 0.955 0.568 CB 1.561 36 residues pruned to eliminate duplicates Z: 15 22.286 2.350 0.471 0.889 0.857 0.714 CB 1.448 15 residues pruned to eliminate duplicates Z: 12 22.825 2.107 0.878 0.790 1.000 0.545 CA 1.348 12 residues pruned to eliminate duplicates Z: 27 21.088 2.176 0.491 0.521 0.808 0.462 CB 1.546 27 residues pruned to eliminate duplicates Z: 37 29.576 2.134 0.606 0.491 0.944 0.694 CB 1.537 12 residues pruned to eliminate duplicates Z: 11 23.422 2.206 0.913 0.810 1.000 0.600 CB 1.340 11 residues pruned to eliminate duplicates Z: 18 19.643 2.101 0.374 0.717 0.824 0.647 CB 1.646 18 residues pruned to eliminate duplicates Z: 14 23.192 2.045 0.574 0.729 1.000 0.385 CA 1.626 14 residues pruned to eliminate duplicates Z: 23 21.311 2.191 0.586 0.447 0.909 0.636 CB 1.519 23 residues pruned to eliminate duplicates Z: 16 24.545 1.973 0.758 0.805 1.000 0.600 CA 1.401 16 residues pruned to eliminate duplicates Z: 43 30.304 2.241 0.477 0.534 0.952 0.762 CB 1.435 43 residues pruned to eliminate duplicates Z: 14 10.817 1.860 0.453 0.585 0.769 0.308 O 1.330 14 residues pruned to eliminate duplicates Z: 18 26.140 2.434 0.235 0.894 1.000 0.824 CB 1.513 18 residues pruned to eliminate duplicates Z: 14 13.644 1.979 0.588 0.560 0.923 0.769 CB 1.231 14 residues pruned to eliminate duplicates Z: 30 18.069 2.089 0.657 0.453 0.690 0.448 CB 1.474 10 residues pruned to eliminate duplicates Z: 10 11.539 1.758 0.488 0.762 0.778 0.444 O 1.497 11 residues pruned to eliminate duplicates Z: 13 32.189 2.199 1.005 0.888 1.000 0.833 CB 1.518 13 residues pruned to eliminate duplicates Z: 46 40.948 2.235 0.653 0.568 0.889 0.689 CB 1.740 46 residues pruned to eliminate duplicates Z: 19 27.071 2.093 0.783 0.741 0.833 0.556 CA 1.653 19 residues pruned to eliminate duplicates Z: 6 8.863 1.893 0.342 0.797 0.800 0.800 N 1.503 5 residues pruned to eliminate duplicates Z: 9 14.773 1.936 1.109 0.819 0.750 0.500 CA 1.293 9 residues pruned to eliminate duplicates Z: 32 14.194 1.992 0.352 0.463 0.839 0.581 CB 1.172 32 residues pruned to eliminate duplicates Z: 14 26.321 2.150 0.973 0.769 1.000 0.692 CA 1.356 14 residues pruned to eliminate duplicates Z: 15 25.823 2.192 0.666 0.663 0.929 0.571 CB 1.749 15 residues pruned to eliminate duplicates Z: 8 24.622 2.419 1.080 0.817 0.857 0.714 CA 1.639 8 residues pruned to eliminate duplicates Z: 12 30.392 2.274 0.944 0.876 1.000 0.727 CB 1.506 12 residues pruned to eliminate duplicates Z: 10 14.252 1.793 0.355 0.772 1.000 0.556 CB 1.537 9 residues pruned to eliminate duplicates Z: 37 41.377 2.355 0.630 0.588 0.889 0.667 CB 1.858 37 residues pruned to eliminate duplicates Z: 14 31.097 2.251 0.897 0.804 1.000 0.615 CB 1.548 14 residues pruned to eliminate duplicates Z: 13 15.708 1.904 0.473 0.848 1.000 0.833 CB 1.199 13 residues pruned to eliminate duplicates Z: 38 17.845 1.951 0.478 0.498 0.892 0.568 CB 1.143 Z: 11 15.010 1.993 0.426 0.748 0.900 0.700 CB 1.487 11 residues pruned to eliminate duplicates Z: 19 32.304 2.288 0.849 0.907 0.944 0.500 CB 1.355 19 residues pruned to eliminate duplicates Z: 11 21.993 1.954 0.682 0.900 1.000 0.900 CB 1.512 Z: 13 22.541 2.048 0.795 0.830 1.000 0.667 CA 1.330 13 residues pruned to eliminate duplicates Z: 34 33.185 2.196 0.791 0.539 0.879 0.545 CB 1.608 34 residues pruned to eliminate duplicates Z: 42 31.739 2.254 0.486 0.530 0.976 0.707 CB 1.473 42 residues pruned to eliminate duplicates Z: 19 33.676 2.297 0.586 0.880 1.000 0.722 CB 1.578 19 residues pruned to eliminate duplicates Z: 28 22.943 2.154 0.647 0.539 0.815 0.519 CB 1.470 29 residues pruned to eliminate duplicates Z: 12 23.003 2.127 0.931 0.739 1.000 0.636 CB 1.363 12 residues pruned to eliminate duplicates Z: 11 17.760 1.967 0.795 0.888 0.800 0.800 CB 1.433 11 residues pruned to eliminate duplicates Z: 13 21.421 2.149 0.838 0.834 1.000 0.750 CB 1.174 13 residues pruned to eliminate duplicates Z: 13 29.798 2.112 1.104 0.882 1.000 0.583 CB 1.401 13 residues pruned to eliminate duplicates Z: 43 26.074 2.201 0.395 0.560 0.905 0.667 CB 1.367 43 residues pruned to eliminate duplicates Z: 47 41.863 2.233 0.682 0.560 0.935 0.543 CA 1.659 47 residues pruned to eliminate duplicates Z: 10 17.459 2.037 0.677 0.835 0.889 0.778 CA 1.435 10 residues pruned to eliminate duplicates Z: 47 43.124 2.257 0.674 0.563 0.891 0.543 CA 1.775 46 residues pruned to eliminate duplicates Z: 16 32.060 2.168 0.843 0.665 1.000 0.467 CA 1.779 12 residues pruned to eliminate duplicates Z: 72 51.039 2.272 0.742 0.545 0.901 0.521 CB 1.624 72 residues pruned to eliminate duplicates Z: 20 15.571 1.998 0.497 0.418 0.895 0.684 CB 1.453 20 residues pruned to eliminate duplicates Z: 10 16.822 2.008 0.350 0.793 1.000 0.778 CB 1.600 10 residues pruned to eliminate duplicates Z: 23 29.246 2.222 0.686 0.520 1.000 0.682 CB 1.632 23 residues pruned to eliminate duplicates Z: 48 52.431 2.277 0.850 0.693 0.957 0.681 CB 1.589 52 residues pruned to eliminate duplicates Z: 11 21.097 1.963 0.732 0.884 1.000 0.700 CB 1.418 11 residues pruned to eliminate duplicates Z: 33 18.292 1.952 0.416 0.555 0.875 0.625 CB 1.268 33 residues pruned to eliminate duplicates Z: 10 19.212 2.098 0.900 0.888 0.889 0.667 CA 1.302 10 residues pruned to eliminate duplicates Z: 18 30.674 2.386 0.707 0.850 0.941 0.529 CB 1.438 18 residues pruned to eliminate duplicates Z: 8 17.015 2.019 1.008 0.710 1.000 0.571 CA 1.312 8 residues pruned to eliminate duplicates Z: 9 24.203 2.279 1.137 0.893 0.875 0.750 CA 1.442 9 residues pruned to eliminate duplicates Z: 18 34.448 2.314 0.824 0.909 0.882 0.176 CB 1.592 19 residues pruned to eliminate duplicates Z: 17 10.438 1.989 0.470 0.346 0.750 0.625 CB 1.406 17 residues pruned to eliminate duplicates Z: 7 6.075 2.113 0.390 0.603 1.000 1.000 CB 0.766 7 residues pruned to eliminate duplicates Z: 14 16.490 2.064 0.798 0.780 0.846 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 11 19.838 2.003 0.666 0.897 0.900 0.900 CA 1.495 11 residues pruned to eliminate duplicates Z: 7 5.361 1.601 0.515 0.375 0.833 0.333 CA 1.237 7 residues pruned to eliminate duplicates Z: 8 9.498 1.843 0.681 0.743 0.857 0.429 CB 1.087 8 residues pruned to eliminate duplicates Z: 33 20.423 2.181 0.324 0.466 0.938 0.656 CB 1.381 33 residues pruned to eliminate duplicates Z: 44 41.341 2.253 0.655 0.559 0.953 0.605 CB 1.674 44 residues pruned to eliminate duplicates Z: 9 14.661 2.027 0.300 0.758 1.000 0.875 CB 1.564 9 residues pruned to eliminate duplicates Z: 11 23.287 2.499 0.972 0.819 0.700 0.500 CB 1.619 11 residues pruned to eliminate duplicates Z: 47 44.059 2.278 0.749 0.521 0.891 0.565 CB 1.792 47 residues pruned to eliminate duplicates Z: 7 29.886 2.435 0.880 0.875 1.000 0.667 CA 1.938 7 residues pruned to eliminate duplicates Z: 18 24.024 2.237 0.705 0.627 0.941 0.412 CB 1.440 18 residues pruned to eliminate duplicates Z: 21 19.239 1.963 0.600 0.580 1.000 0.550 CB 1.268 21 residues pruned to eliminate duplicates Z: 6 3.448 1.746 0.111 0.387 0.800 0.600 CA 1.120 Z: 11 19.714 1.835 0.780 0.884 1.000 0.800 CB 1.379 11 residues pruned to eliminate duplicates Z: 15 23.091 2.194 0.547 0.767 0.857 0.571 CB 1.674 15 residues pruned to eliminate duplicates Z: 7 11.200 1.847 0.280 0.820 1.000 0.667 CB 1.464 7 residues pruned to eliminate duplicates Z: 9 14.483 1.913 0.378 0.812 1.000 0.750 CA 1.480 9 residues pruned to eliminate duplicates Z: 8 16.724 1.869 0.810 0.820 1.000 0.429 CA 1.417 8 residues pruned to eliminate duplicates Z: 10 7.928 1.775 0.497 0.457 0.889 0.556 CB 1.169 Z: 11 14.491 1.934 0.284 0.819 0.900 0.700 CB 1.554 11 residues pruned to eliminate duplicates Z: 6 7.852 1.720 0.820 0.463 1.000 0.600 N 1.165 Z: 13 20.465 2.122 0.483 0.745 0.917 0.500 CA 1.644 13 residues pruned to eliminate duplicates Z: 10 12.624 1.871 0.617 0.890 0.889 0.889 CB 1.126 10 residues pruned to eliminate duplicates Z: 42 32.973 2.286 0.522 0.556 0.951 0.780 CB 1.474 52 residues pruned to eliminate duplicates Z: 16 11.088 1.836 0.180 0.561 0.867 0.467 CB 1.436 16 residues pruned to eliminate duplicates Z: 12 27.619 2.309 0.839 0.874 1.000 0.818 CB 1.428 13 residues pruned to eliminate duplicates Z: 16 16.807 2.151 0.474 0.548 0.800 0.467 CB 1.632 16 residues pruned to eliminate duplicates Z: 24 15.929 1.954 0.462 0.415 0.913 0.652 CB 1.392 24 residues pruned to eliminate duplicates Z: 6 4.018 1.788 0.640 0.366 0.600 0.400 N 1.179 Z: 15 10.239 2.056 0.177 0.453 0.929 0.643 CB 1.278 15 residues pruned to eliminate duplicates Z: 30 27.251 2.114 0.773 0.557 0.897 0.448 CB 1.424 29 residues pruned to eliminate duplicates Z: 11 16.132 1.885 0.512 0.877 1.000 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 10 12.026 1.885 0.135 0.888 1.000 0.778 CB 1.350 10 residues pruned to eliminate duplicates Z: 18 34.213 2.329 0.535 0.889 1.000 0.529 CB 1.672 18 residues pruned to eliminate duplicates Z: 20 18.346 1.983 0.539 0.555 1.000 0.474 CB 1.307 20 residues pruned to eliminate duplicates Z: 6 8.469 1.790 0.816 0.680 1.000 0.600 CB 0.987 Z: 6 13.159 2.084 0.712 0.862 1.000 0.800 CB 1.212 6 residues pruned to eliminate duplicates Z: 10 12.095 1.833 0.334 0.908 1.000 0.889 CB 1.171 10 residues pruned to eliminate duplicates Z: 18 16.656 2.062 0.885 0.461 0.765 0.529 CB 1.415 18 residues pruned to eliminate duplicates Z: 12 10.528 1.885 0.243 0.501 0.909 0.455 CB 1.487 12 residues pruned to eliminate duplicates Z: 14 25.757 2.173 0.583 0.798 1.000 0.846 CB 1.601 14 residues pruned to eliminate duplicates Z: 12 12.607 1.912 0.088 0.781 0.909 0.818 CA 1.568 12 residues pruned to eliminate duplicates Z: 11 14.029 1.899 0.149 0.756 1.000 0.700 CB 1.619 11 residues pruned to eliminate duplicates Z: 41 54.459 2.365 0.971 0.717 0.975 0.675 CB 1.557 41 residues pruned to eliminate duplicates Z: 49 41.850 2.328 0.554 0.558 0.896 0.583 CB 1.762 53 residues pruned to eliminate duplicates Z: 13 31.789 2.240 0.898 0.784 0.917 0.667 CA 1.834 13 residues pruned to eliminate duplicates Z: 29 42.032 2.338 0.717 0.743 0.964 0.750 CB 1.651 29 residues pruned to eliminate duplicates Z: 7 5.172 1.763 0.235 0.547 0.833 0.667 O 1.112 Z: 11 14.894 1.887 0.464 0.720 1.000 0.800 CA 1.398 11 residues pruned to eliminate duplicates Z: 18 32.272 2.430 0.928 0.867 0.882 0.412 CB 1.386 18 residues pruned to eliminate duplicates Z: 9 9.157 1.619 0.577 0.869 0.875 0.625 CB 1.058 9 residues pruned to eliminate duplicates Z: 9 5.888 1.885 0.181 0.702 1.000 1.000 CB 0.778 7 residues pruned to eliminate duplicates Z: 20 25.160 2.143 0.603 0.721 0.895 0.632 CA 1.538 20 residues pruned to eliminate duplicates Z: 46 42.172 2.255 0.702 0.562 0.889 0.644 CB 1.734 46 residues pruned to eliminate duplicates Z: 28 23.498 2.087 0.546 0.521 0.815 0.519 CB 1.685 28 residues pruned to eliminate duplicates Z: 23 26.003 2.161 0.681 0.574 0.909 0.591 CB 1.564 23 residues pruned to eliminate duplicates Z: 11 17.936 2.171 0.761 0.772 0.900 0.600 CB 1.296 11 residues pruned to eliminate duplicates Z: 24 25.277 2.105 0.719 0.492 0.957 0.652 CB 1.535 24 residues pruned to eliminate duplicates Z: 42 35.151 2.254 0.574 0.563 0.976 0.683 CB 1.493 42 residues pruned to eliminate duplicates Z: 11 17.337 1.904 0.679 0.828 1.000 0.800 CB 1.291 11 residues pruned to eliminate duplicates Z: 12 15.167 1.890 0.445 0.752 1.000 0.545 CB 1.337 12 residues pruned to eliminate duplicates Z: 6 5.839 1.902 0.031 0.510 1.000 0.600 CB 1.319 Z: 16 19.495 2.284 0.200 0.915 0.867 0.733 CB 1.498 16 residues pruned to eliminate duplicates Z: 21 22.484 1.969 0.588 0.605 0.900 0.650 CB 1.616 22 residues pruned to eliminate duplicates Z: 6 11.132 1.794 0.694 0.839 1.000 0.600 CA 1.224 6 residues pruned to eliminate duplicates Z: 22 17.846 1.922 0.487 0.574 0.952 0.476 CB 1.332 22 residues pruned to eliminate duplicates Z: 12 16.989 2.083 0.788 0.767 0.909 0.545 CB 1.195 12 residues pruned to eliminate duplicates Z: 7 10.075 1.753 0.382 0.803 1.000 0.500 CA 1.303 8 residues pruned to eliminate duplicates Z: 12 17.010 1.906 0.496 0.841 1.000 0.545 CB 1.341 12 residues pruned to eliminate duplicates Z: 36 41.053 2.263 0.751 0.571 0.943 0.629 CA 1.735 36 residues pruned to eliminate duplicates Z: 12 10.301 1.614 0.377 0.860 1.000 0.818 CB 1.028 12 residues pruned to eliminate duplicates Z: 11 17.668 1.993 0.607 0.857 0.900 0.600 CB 1.428 11 residues pruned to eliminate duplicates Z: 8 10.146 1.899 0.943 0.605 0.714 0.429 CA 1.317 8 residues pruned to eliminate duplicates Z: 10 13.450 1.882 0.428 0.906 1.000 0.889 CB 1.186 10 residues pruned to eliminate duplicates Z: 18 18.525 2.191 1.025 0.515 0.765 0.529 CB 1.305 18 residues pruned to eliminate duplicates Z: 13 24.718 2.065 0.773 0.871 1.000 1.000 CA 1.422 13 residues pruned to eliminate duplicates Z: 18 12.311 1.881 0.401 0.536 0.941 0.706 CB 1.162 10 residues pruned to eliminate duplicates Z: 13 20.747 1.921 0.729 0.826 1.000 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 19 30.157 2.245 0.544 0.909 0.889 0.611 CB 1.638 19 residues pruned to eliminate duplicates Z: 6 2.210 1.760 -0.111 0.497 0.800 0.600 CB 0.792 Z: 16 32.180 2.324 0.841 0.728 0.933 0.733 CA 1.695 16 residues pruned to eliminate duplicates Z: 12 23.064 2.028 0.889 0.731 0.818 0.545 CA 1.801 12 residues pruned to eliminate duplicates Z: 16 13.568 1.928 0.621 0.737 0.800 0.333 CA 1.132 16 residues pruned to eliminate duplicates Z: 8 13.108 1.833 0.409 0.811 1.000 0.714 CB 1.463 7 residues pruned to eliminate duplicates Z: 6 7.140 1.763 0.441 0.840 1.000 0.400 CB 0.938 6 residues pruned to eliminate duplicates Z: 17 36.755 2.325 0.789 0.932 1.000 0.562 CB 1.542 17 residues pruned to eliminate duplicates Z: 12 9.206 1.844 0.095 0.641 0.818 0.364 CA 1.473 12 residues pruned to eliminate duplicates Z: 43 33.811 2.247 0.580 0.558 0.952 0.738 CB 1.458 45 residues pruned to eliminate duplicates Z: 11 3.084 1.562 0.419 0.142 0.800 0.400 CB 0.857 11 residues pruned to eliminate duplicates Z: 51 38.081 2.164 0.582 0.560 0.900 0.600 CA 1.648 45 residues pruned to eliminate duplicates Z: 10 12.109 2.088 0.643 0.534 0.889 0.333 CB 1.280 10 residues pruned to eliminate duplicates Z: 26 28.080 2.218 0.353 0.695 0.960 0.680 CB 1.631 23 residues pruned to eliminate duplicates Z: 20 20.822 2.122 0.736 0.505 0.895 0.526 CB 1.442 20 residues pruned to eliminate duplicates Z: 7 11.886 1.937 0.774 0.816 0.833 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 11 25.603 2.303 0.628 0.776 1.000 0.800 CB 1.692 11 residues pruned to eliminate duplicates Z: 10 12.813 1.851 0.238 0.758 1.000 0.778 CA 1.481 10 residues pruned to eliminate duplicates Z: 8 11.340 1.775 0.516 0.800 1.000 0.714 CA 1.225 8 residues pruned to eliminate duplicates Z: 35 40.888 2.302 0.630 0.711 0.971 0.588 CB 1.589 39 residues pruned to eliminate duplicates Z: 10 9.255 1.609 0.136 0.862 1.000 0.556 CA 1.239 10 residues pruned to eliminate duplicates Z: 6 4.184 1.893 -0.091 0.602 0.800 0.600 C 1.234 Z: 11 8.244 1.548 0.517 0.833 0.700 0.500 CA 1.190 11 residues pruned to eliminate duplicates Z: 7 2.169 1.341 0.111 0.379 0.833 0.667 CB 0.812 Z: 6 4.972 1.739 0.138 0.795 0.600 0.600 N 1.446 6 residues pruned to eliminate duplicates Z: 10 16.440 1.943 0.492 0.886 1.000 0.556 CA 1.364 10 residues pruned to eliminate duplicates Z: 11 14.075 1.754 0.639 0.855 1.000 0.900 CB 1.143 11 residues pruned to eliminate duplicates Z: 13 21.206 2.335 0.540 0.624 0.917 0.500 CB 1.653 13 residues pruned to eliminate duplicates Z: 8 4.633 1.890 0.026 0.615 0.714 0.714 CB 1.133 2 residues pruned to eliminate duplicates Z: 18 23.323 2.285 0.370 0.880 0.882 0.471 CB 1.483 18 residues pruned to eliminate duplicates Z: 12 12.811 1.852 0.321 0.779 0.818 0.364 CB 1.508 12 residues pruned to eliminate duplicates Z: 6 8.116 2.050 0.558 0.732 0.800 0.800 CB 1.153 6 residues pruned to eliminate duplicates Z: 6 2.956 1.760 -0.187 0.508 0.800 0.600 N 1.145 6 residues pruned to eliminate duplicates Z: 13 19.314 2.318 0.345 0.800 0.833 0.583 CA 1.651 13 residues pruned to eliminate duplicates Z: 11 12.041 1.835 0.118 0.898 1.000 0.800 CA 1.328 11 residues pruned to eliminate duplicates Z: 12 12.487 1.842 0.362 0.763 0.818 0.545 CB 1.452 12 residues pruned to eliminate duplicates Z: 11 29.673 2.230 0.909 0.936 1.000 1.000 CB 1.535 11 residues pruned to eliminate duplicates Z: 12 14.892 2.052 0.480 0.810 0.909 0.455 CB 1.242 12 residues pruned to eliminate duplicates Z: 18 15.250 2.151 0.630 0.473 0.824 0.529 CB 1.316 18 residues pruned to eliminate duplicates Z: 17 13.867 1.970 0.295 0.615 0.875 0.500 CB 1.393 19 residues pruned to eliminate duplicates Z: 10 8.301 2.126 0.229 0.774 0.556 0.111 CA 1.496 10 residues pruned to eliminate duplicates Z: 6 8.715 1.634 0.658 0.769 1.000 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 15 10.232 1.839 0.410 0.527 0.786 0.714 CB 1.307 15 residues pruned to eliminate duplicates Z: 48 29.514 2.074 0.606 0.495 0.894 0.596 CB 1.452 52 residues pruned to eliminate duplicates Z: 7 9.319 1.519 0.753 0.800 0.833 0.833 O 1.319 Z: 7 3.057 1.281 0.486 0.480 1.000 0.333 CA 0.668 7 residues pruned to eliminate duplicates Z: 33 17.540 1.890 0.578 0.493 0.875 0.438 CB 1.197 11 residues pruned to eliminate duplicates Z: 10 7.449 1.900 0.127 0.474 0.889 0.667 CB 1.339 10 residues pruned to eliminate duplicates Z: 13 10.406 1.905 0.051 0.723 0.833 0.667 CB 1.473 13 residues pruned to eliminate duplicates Z: 21 17.005 2.084 0.455 0.525 0.800 0.500 CB 1.529 21 residues pruned to eliminate duplicates Z: 13 8.548 1.801 0.613 0.473 0.833 0.500 CB 1.047 13 residues pruned to eliminate duplicates Z: 10 12.107 1.669 0.543 0.825 1.000 0.778 CB 1.183 10 residues pruned to eliminate duplicates Z: 7 6.378 1.610 0.266 0.550 1.000 0.333 CB 1.217 Z: 34 16.474 1.853 0.642 0.555 0.818 0.394 CB 1.092 34 residues pruned to eliminate duplicates Z: 29 20.481 1.986 0.533 0.462 0.929 0.679 CB 1.424 29 residues pruned to eliminate duplicates Z: 23 35.866 2.303 1.081 0.615 0.909 0.727 CB 1.573 23 residues pruned to eliminate duplicates Z: 11 12.182 1.588 0.646 0.763 1.000 0.800 CB 1.168 18 residues pruned to eliminate duplicates Z: 8 12.256 1.809 0.323 0.847 1.000 0.857 CA 1.438 8 residues pruned to eliminate duplicates Z: 6 4.532 1.279 0.623 0.620 1.000 0.600 CA 0.871 6 residues pruned to eliminate duplicates Z: 36 38.710 2.325 0.792 0.661 0.857 0.514 CB 1.579 36 residues pruned to eliminate duplicates Z: 37 26.591 2.080 0.629 0.483 0.917 0.667 CB 1.452 37 residues pruned to eliminate duplicates Z: 8 5.716 1.731 0.131 0.758 0.857 0.714 CA 1.023 8 residues pruned to eliminate duplicates Z: 53 50.894 2.362 0.744 0.653 0.923 0.635 CB 1.610 82 residues pruned to eliminate duplicates Z: 13 33.342 2.212 1.070 0.837 0.917 0.500 CB 1.715 13 residues pruned to eliminate duplicates Z: 44 36.452 2.239 0.649 0.567 0.860 0.512 CA 1.640 44 residues pruned to eliminate duplicates Z: 37 37.115 2.124 0.754 0.565 0.917 0.583 CB 1.700 37 residues pruned to eliminate duplicates Z: 10 14.549 1.889 0.600 0.787 0.778 0.667 N 1.603 10 residues pruned to eliminate duplicates Z: 10 22.608 2.084 0.895 0.876 1.000 0.889 CB 1.387 10 residues pruned to eliminate duplicates Z: 9 2.896 1.281 0.151 0.389 0.875 0.375 C 0.892 Z: 23 15.253 1.889 0.383 0.590 0.955 0.727 CB 1.196 23 residues pruned to eliminate duplicates Z: 9 14.055 1.910 0.397 0.850 1.000 0.875 CA 1.379 9 residues pruned to eliminate duplicates Z: 9 12.149 1.861 0.342 0.785 0.875 0.625 N 1.530 9 residues pruned to eliminate duplicates Z: 9 6.926 1.757 0.254 0.654 0.750 0.500 CA 1.284 9 residues pruned to eliminate duplicates Z: 12 11.653 1.882 0.409 0.749 0.818 0.273 CB 1.297 12 residues pruned to eliminate duplicates Z: 12 6.402 1.826 0.343 0.277 1.000 0.545 CB 1.012 12 residues pruned to eliminate duplicates Z: 9 12.085 2.083 0.676 0.790 0.875 0.625 CA 1.084 9 residues pruned to eliminate duplicates Z: 8 6.708 1.607 0.944 0.358 0.857 0.429 CA 1.103 8 residues pruned to eliminate duplicates Z: 22 19.041 1.931 0.680 0.591 0.905 0.571 CB 1.298 22 residues pruned to eliminate duplicates Z: 6 2.881 1.639 0.057 0.291 0.800 0.200 N 1.175 Z: 17 35.591 2.397 1.003 0.870 0.875 0.625 CB 1.546 17 residues pruned to eliminate duplicates Z: 7 3.317 1.404 0.273 0.369 0.833 0.667 CB 1.048 Z: 9 7.427 1.627 0.288 0.757 0.875 0.875 CA 1.139 9 residues pruned to eliminate duplicates Z: 6 6.762 1.638 0.658 0.871 1.000 0.600 CA 0.812 6 residues pruned to eliminate duplicates Z: 6 5.109 1.647 0.270 0.585 0.800 0.800 C 1.258 Z: 15 19.891 2.053 0.919 0.674 0.786 0.571 CB 1.463 15 residues pruned to eliminate duplicates Z: 13 16.607 1.737 0.771 0.818 0.833 0.667 CA 1.419 13 residues pruned to eliminate duplicates Z: 6 3.912 1.840 -0.022 0.619 0.800 0.800 CB 1.085 7 residues pruned to eliminate duplicates Z: 12 11.477 1.739 0.287 0.909 0.909 0.636 CA 1.207 12 residues pruned to eliminate duplicates Z: 13 12.818 1.966 0.533 0.651 0.833 0.500 CB 1.280 13 residues pruned to eliminate duplicates Z: 19 6.151 1.784 0.529 0.415 0.667 0.444 CB 0.871 15 residues pruned to eliminate duplicates Z: 32 39.561 2.309 0.602 0.622 0.935 0.677 CB 1.830 32 residues pruned to eliminate duplicates Z: 19 34.242 2.225 0.950 0.910 0.889 0.278 CB 1.484 19 residues pruned to eliminate duplicates Z: 9 7.823 1.700 0.325 0.752 0.750 0.625 CB 1.308 9 residues pruned to eliminate duplicates Z: 9 17.818 2.223 0.786 0.552 0.875 0.625 CB 1.723 9 residues pruned to eliminate duplicates Z: 6 2.215 1.697 -0.295 0.598 1.000 0.400 CB 0.754 Z: 6 3.820 1.587 0.317 0.627 0.800 0.600 CB 0.906 Z: 10 13.932 1.867 0.585 0.914 0.889 0.778 CB 1.250 10 residues pruned to eliminate duplicates Z: 11 10.441 1.911 0.503 0.500 0.900 0.600 CB 1.278 11 residues pruned to eliminate duplicates Z: 33 17.131 2.013 0.386 0.383 0.875 0.594 CB 1.404 33 residues pruned to eliminate duplicates Z: 10 14.511 2.022 0.600 0.854 0.778 0.667 CB 1.420 10 residues pruned to eliminate duplicates Z: 37 25.046 2.053 0.501 0.543 0.889 0.500 CB 1.460 37 residues pruned to eliminate duplicates Z: 9 12.329 1.854 0.639 0.861 0.875 0.750 CA 1.205 9 residues pruned to eliminate duplicates Z: 27 20.896 2.053 0.686 0.462 0.923 0.615 CB 1.333 27 residues pruned to eliminate duplicates Z: 20 16.078 1.898 0.577 0.647 0.895 0.632 CB 1.201 20 residues pruned to eliminate duplicates Z: 9 5.643 1.505 0.430 0.823 1.000 0.750 CB 0.701 Z: 42 30.108 2.243 0.435 0.552 0.976 0.707 CB 1.424 42 residues pruned to eliminate duplicates Z: 19 28.269 2.187 0.768 0.815 0.889 0.444 CB 1.474 19 residues pruned to eliminate duplicates Z: 14 8.017 1.804 0.495 0.548 0.846 0.692 CB 0.930 14 residues pruned to eliminate duplicates Z: 18 26.307 2.242 1.189 0.832 0.882 0.294 CB 1.106 18 residues pruned to eliminate duplicates Z: 12 15.035 2.080 0.542 0.761 0.818 0.545 CB 1.370 12 residues pruned to eliminate duplicates Z: 40 40.806 2.248 0.739 0.593 0.897 0.538 CA 1.704 40 residues pruned to eliminate duplicates Z: 26 22.293 2.235 0.410 0.516 0.880 0.560 CB 1.582 26 residues pruned to eliminate duplicates Z: 11 20.006 1.907 0.674 0.898 1.000 0.700 CB 1.418 16 residues pruned to eliminate duplicates Z: 22 27.099 2.312 0.558 0.591 0.905 0.524 CA 1.664 22 residues pruned to eliminate duplicates Z: 10 13.609 2.052 0.530 0.461 0.889 0.667 CA 1.691 10 residues pruned to eliminate duplicates Z: 10 5.208 1.807 0.590 0.392 0.778 0.333 CB 0.871 10 residues pruned to eliminate duplicates Z: 8 12.604 2.053 0.123 0.671 1.000 0.857 CA 1.764 8 residues pruned to eliminate duplicates Z: 13 27.740 2.130 0.855 0.877 1.000 0.750 CB 1.472 13 residues pruned to eliminate duplicates Z: 7 8.259 1.557 0.289 0.871 1.000 1.000 CA 1.226 7 residues pruned to eliminate duplicates Z: 11 15.462 1.931 0.504 0.832 1.000 0.600 CA 1.264 11 residues pruned to eliminate duplicates Z: 12 12.982 1.926 0.397 0.589 1.000 0.455 CB 1.335 12 residues pruned to eliminate duplicates Z: 8 6.881 1.767 -0.015 0.819 0.857 0.429 CB 1.322 8 residues pruned to eliminate duplicates Z: 15 7.448 1.898 0.224 0.390 0.929 0.571 CB 1.036 15 residues pruned to eliminate duplicates Z: 29 17.613 1.870 0.534 0.492 0.857 0.643 CB 1.364 29 residues pruned to eliminate duplicates Z: 11 7.365 1.927 0.321 0.471 0.800 0.600 CB 1.179 11 residues pruned to eliminate duplicates Z: 28 33.205 2.282 0.636 0.582 0.889 0.667 CB 1.779 28 residues pruned to eliminate duplicates Z: 17 18.832 1.981 0.739 0.485 0.938 0.625 CB 1.480 17 residues pruned to eliminate duplicates Z: 7 4.416 1.794 0.316 0.400 0.833 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 11 16.282 1.867 0.717 0.909 0.900 0.500 CA 1.267 11 residues pruned to eliminate duplicates Z: 6 4.874 1.633 0.512 0.480 0.800 0.800 N 1.126 Z: 10 3.505 1.593 0.271 0.269 0.778 0.444 CB 0.965 Z: 7 4.269 1.631 0.362 0.458 0.667 0.000 N 1.229 Z: 8 4.959 1.290 0.892 0.479 0.857 0.714 CB 0.916 Using tripeptides from previous cycle as seeds Z: 9 6.995 1.498 0.500 0.510 0.875 0.750 CA 1.246 9 residues pruned to eliminate duplicates Z: 14 15.905 2.013 0.401 0.579 0.923 0.692 CB 1.571 14 residues pruned to eliminate duplicates Z: 16 14.328 1.941 0.337 0.551 0.933 0.467 CB 1.454 16 residues pruned to eliminate duplicates Z: 36 19.806 1.953 0.595 0.442 0.857 0.457 CB 1.331 36 residues pruned to eliminate duplicates Z: 6 8.875 1.851 0.115 0.778 1.000 0.000 O 1.506 6 residues pruned to eliminate duplicates Z: 15 13.312 1.998 0.327 0.537 0.857 0.500 CB 1.511 15 residues pruned to eliminate duplicates Z: 38 20.512 1.883 0.630 0.400 0.892 0.351 CB 1.368 38 residues pruned to eliminate duplicates Z: 6 4.971 1.643 0.581 0.304 1.000 0.600 N 1.065 6 residues pruned to eliminate duplicates Z: 16 14.252 1.932 0.233 0.536 1.000 0.400 CB 1.491 16 residues pruned to eliminate duplicates Z: 8 8.572 1.889 0.486 0.532 1.000 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 9 9.889 1.953 0.554 0.588 1.000 0.250 CB 1.060 9 residues pruned to eliminate duplicates Z: 7 7.188 1.878 0.734 0.648 0.833 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 30 17.669 1.949 0.528 0.543 0.931 0.586 CB 1.135 30 residues pruned to eliminate duplicates Z: 29 21.384 1.970 0.474 0.569 0.929 0.536 CB 1.401 29 residues pruned to eliminate duplicates Z: 33 18.714 1.974 0.425 0.543 0.875 0.594 CB 1.290 33 residues pruned to eliminate duplicates Z: 30 20.785 1.971 0.443 0.566 0.931 0.517 CB 1.368 30 residues pruned to eliminate duplicates Z: 32 25.102 1.995 0.645 0.594 0.935 0.613 CB 1.342 32 residues pruned to eliminate duplicates Z: 9 12.899 1.901 0.765 0.629 0.875 0.375 CB 1.376 9 residues pruned to eliminate duplicates Z: 32 16.460 1.953 0.509 0.516 0.903 0.516 CB 1.094 32 residues pruned to eliminate duplicates Z: 20 17.488 2.032 0.466 0.578 0.947 0.684 CB 1.318 20 residues pruned to eliminate duplicates Z: 22 18.084 1.939 0.535 0.568 0.952 0.429 CB 1.304 22 residues pruned to eliminate duplicates Z: 14 7.806 1.899 0.334 0.349 0.846 0.385 CB 1.190 14 residues pruned to eliminate duplicates Z: 23 17.552 1.916 0.433 0.563 1.000 0.682 CB 1.282 23 residues pruned to eliminate duplicates Z: 21 15.371 1.967 0.478 0.540 0.900 0.400 CB 1.264 21 residues pruned to eliminate duplicates Z: 21 17.236 1.975 0.486 0.568 1.000 0.400 CB 1.229 21 residues pruned to eliminate duplicates Z: 22 18.128 1.926 0.642 0.585 0.952 0.476 CB 1.210 22 residues pruned to eliminate duplicates Z: 27 14.862 1.919 0.633 0.486 0.808 0.423 CB 1.169 27 residues pruned to eliminate duplicates Z: 30 16.281 1.961 0.447 0.510 0.897 0.621 CB 1.177 30 residues pruned to eliminate duplicates Z: 21 17.253 2.003 0.500 0.588 0.900 0.600 CB 1.312 21 residues pruned to eliminate duplicates Z: 9 12.076 1.984 0.327 0.874 0.875 0.500 CB 1.348 9 residues pruned to eliminate duplicates Z: 22 15.516 1.942 0.427 0.534 0.952 0.571 CB 1.241 22 residues pruned to eliminate duplicates Z: 21 19.476 1.978 0.612 0.627 0.950 0.700 CB 1.276 21 residues pruned to eliminate duplicates Z: 22 17.596 1.937 0.535 0.562 0.905 0.619 CB 1.343 22 residues pruned to eliminate duplicates Z: 10 16.387 1.904 0.892 0.893 0.889 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 22 16.358 1.922 0.524 0.566 0.905 0.524 CB 1.264 22 residues pruned to eliminate duplicates Z: 38 38.379 2.263 0.630 0.675 0.946 0.649 CB 1.539 47 residues pruned to eliminate duplicates Z: 37 37.507 2.246 0.603 0.690 0.917 0.667 CB 1.592 37 residues pruned to eliminate duplicates Z: 36 43.715 2.271 0.644 0.701 1.000 0.514 CB 1.647 36 residues pruned to eliminate duplicates Z: 38 36.426 2.230 0.561 0.689 0.946 0.622 CB 1.530 38 residues pruned to eliminate duplicates Z: 40 38.752 2.204 0.617 0.655 0.923 0.590 CB 1.633 40 residues pruned to eliminate duplicates Z: 39 38.652 2.221 0.696 0.654 0.974 0.684 CB 1.482 39 residues pruned to eliminate duplicates Z: 37 41.885 2.255 0.651 0.697 0.972 0.639 CB 1.612 37 residues pruned to eliminate duplicates Z: 36 42.076 2.282 0.569 0.693 0.971 0.514 CB 1.714 36 residues pruned to eliminate duplicates Z: 31 37.505 2.336 0.538 0.701 0.933 0.500 CB 1.701 31 residues pruned to eliminate duplicates Z: 36 47.311 2.273 0.745 0.700 1.000 0.600 CB 1.680 32 residues pruned to eliminate duplicates Z: 14 27.658 2.116 1.017 0.688 0.923 0.462 CA 1.639 14 residues pruned to eliminate duplicates Z: 39 30.498 2.118 0.601 0.596 0.895 0.526 CB 1.487 39 residues pruned to eliminate duplicates Z: 38 41.873 2.240 0.636 0.663 1.000 0.757 CB 1.615 38 residues pruned to eliminate duplicates Z: 40 37.135 2.201 0.638 0.655 0.949 0.590 CB 1.504 40 residues pruned to eliminate duplicates Z: 38 33.659 2.204 0.401 0.690 0.946 0.622 CB 1.592 38 residues pruned to eliminate duplicates Z: 40 40.881 2.197 0.716 0.656 0.974 0.667 CB 1.542 39 residues pruned to eliminate duplicates Z: 17 30.417 2.358 0.462 0.898 0.938 0.625 CB 1.683 17 residues pruned to eliminate duplicates Z: 36 43.608 2.309 0.711 0.692 0.971 0.629 CB 1.612 37 residues pruned to eliminate duplicates Z: 17 29.145 2.342 0.435 0.914 0.938 0.625 CB 1.636 17 residues pruned to eliminate duplicates Z: 35 40.365 2.255 0.605 0.707 0.971 0.588 CB 1.632 35 residues pruned to eliminate duplicates Z: 39 35.770 2.237 0.598 0.658 0.921 0.526 CB 1.522 39 residues pruned to eliminate duplicates Z: 37 40.546 2.277 0.732 0.689 0.972 0.556 CB 1.482 37 residues pruned to eliminate duplicates Z: 37 40.687 2.265 0.701 0.690 0.972 0.556 CB 1.521 37 residues pruned to eliminate duplicates Z: 39 40.153 2.239 0.746 0.650 0.974 0.579 CB 1.488 39 residues pruned to eliminate duplicates Z: 38 42.084 2.240 0.816 0.698 0.946 0.568 CB 1.500 38 residues pruned to eliminate duplicates Z: 37 49.961 2.281 0.838 0.688 1.000 0.583 CB 1.673 37 residues pruned to eliminate duplicates Z: 20 35.003 2.211 0.833 0.840 0.947 0.474 CB 1.560 20 residues pruned to eliminate duplicates Z: 58 47.546 2.208 0.732 0.628 0.947 0.632 CB 1.541 75 residues pruned to eliminate duplicates Z: 19 33.569 2.328 0.702 0.892 0.889 0.556 CB 1.614 19 residues pruned to eliminate duplicates Z: 40 43.125 2.198 0.870 0.658 0.974 0.590 CB 1.488 40 residues pruned to eliminate duplicates Z: 37 46.720 2.264 0.841 0.690 1.000 0.583 CB 1.570 37 residues pruned to eliminate duplicates Z: 37 41.520 2.264 0.767 0.703 0.917 0.583 CB 1.568 37 residues pruned to eliminate duplicates Z: 36 44.648 2.310 0.845 0.714 0.914 0.543 CB 1.596 36 residues pruned to eliminate duplicates Z: 47 42.514 2.265 0.669 0.573 0.870 0.587 CA 1.778 47 residues pruned to eliminate duplicates Z: 12 18.494 2.242 0.670 0.656 0.818 0.455 CB 1.574 12 residues pruned to eliminate duplicates Z: 11 25.038 2.111 0.855 0.643 1.000 0.500 CA 1.768 11 residues pruned to eliminate duplicates Z: 45 47.646 2.297 0.730 0.577 0.932 0.636 CB 1.801 45 residues pruned to eliminate duplicates Z: 45 47.311 2.281 0.654 0.589 0.977 0.568 CB 1.776 47 residues pruned to eliminate duplicates Z: 9 20.487 2.289 0.413 0.745 1.000 0.500 CA 1.799 9 residues pruned to eliminate duplicates Z: 46 50.353 2.306 0.747 0.601 0.956 0.556 CA 1.771 45 residues pruned to eliminate duplicates Z: 8 24.343 2.295 0.958 0.762 1.000 0.714 CA 1.622 8 residues pruned to eliminate duplicates Z: 17 29.714 2.118 0.820 0.665 1.000 0.562 CB 1.653 18 residues pruned to eliminate duplicates Z: 14 24.511 2.083 0.623 0.711 1.000 0.538 CB 1.660 14 residues pruned to eliminate duplicates Z: 47 48.515 2.282 0.724 0.588 0.935 0.543 CA 1.787 47 residues pruned to eliminate duplicates Z: 46 36.172 2.193 0.574 0.531 0.867 0.600 CA 1.748 46 residues pruned to eliminate duplicates Z: 48 44.690 2.259 0.746 0.548 0.894 0.617 CA 1.765 48 residues pruned to eliminate duplicates Z: 36 34.514 2.245 0.573 0.562 0.914 0.657 CA 1.702 36 residues pruned to eliminate duplicates Z: 46 45.527 2.280 0.713 0.586 0.933 0.667 CA 1.715 46 residues pruned to eliminate duplicates Z: 47 40.169 2.283 0.606 0.526 0.870 0.522 CA 1.811 47 residues pruned to eliminate duplicates Z: 46 45.271 2.292 0.724 0.586 0.889 0.533 CA 1.768 46 residues pruned to eliminate duplicates Z: 47 46.746 2.272 0.725 0.567 0.935 0.543 CA 1.762 47 residues pruned to eliminate duplicates Z: 35 38.590 2.292 0.669 0.553 0.941 0.647 CA 1.746 35 residues pruned to eliminate duplicates Z: 53 41.517 2.156 0.652 0.524 0.923 0.577 CA 1.710 53 residues pruned to eliminate duplicates Z: 45 34.497 2.161 0.633 0.506 0.886 0.545 CB 1.652 45 residues pruned to eliminate duplicates Z: 26 32.404 2.301 0.681 0.576 0.920 0.640 CA 1.693 26 residues pruned to eliminate duplicates Z: 48 32.982 2.080 0.688 0.474 0.872 0.489 CB 1.612 48 residues pruned to eliminate duplicates Z: 44 47.306 2.302 0.728 0.607 0.930 0.581 CB 1.761 44 residues pruned to eliminate duplicates Z: 48 43.337 2.225 0.713 0.565 0.936 0.511 CA 1.662 48 residues pruned to eliminate duplicates Z: 32 36.605 2.230 0.833 0.585 0.903 0.516 CA 1.641 32 residues pruned to eliminate duplicates Z: 47 38.180 2.206 0.776 0.534 0.848 0.543 CB 1.640 47 residues pruned to eliminate duplicates Z: 48 39.393 2.225 0.765 0.538 0.872 0.468 CB 1.616 48 residues pruned to eliminate duplicates Z: 27 23.423 2.200 0.629 0.467 0.846 0.615 CB 1.565 27 residues pruned to eliminate duplicates Z: 48 41.441 2.238 0.721 0.510 0.915 0.553 CB 1.698 46 residues pruned to eliminate duplicates Z: 19 24.090 2.118 0.784 0.691 0.778 0.611 CA 1.622 19 residues pruned to eliminate duplicates Z: 45 48.791 2.314 0.781 0.602 0.909 0.591 CA 1.783 46 residues pruned to eliminate duplicates Z: 20 27.526 2.091 0.677 0.762 0.895 0.579 CA 1.594 20 residues pruned to eliminate duplicates Z: 37 42.479 2.231 0.878 0.536 0.917 0.556 CA 1.779 37 residues pruned to eliminate duplicates Z: 32 36.752 2.306 0.734 0.571 0.935 0.677 CA 1.649 32 residues pruned to eliminate duplicates Z: 25 37.072 2.278 0.859 0.608 0.958 0.708 CA 1.683 25 residues pruned to eliminate duplicates Z: 32 37.033 2.222 0.796 0.594 0.871 0.645 CA 1.750 32 residues pruned to eliminate duplicates Z: 39 37.310 2.203 0.704 0.539 0.921 0.579 CA 1.685 39 residues pruned to eliminate duplicates Z: 46 45.751 2.274 0.735 0.582 0.933 0.622 CA 1.712 46 residues pruned to eliminate duplicates Z: 37 36.712 2.217 0.742 0.599 0.917 0.722 CA 1.572 37 residues pruned to eliminate duplicates Z: 46 47.453 2.302 0.794 0.584 0.933 0.622 CA 1.694 45 residues pruned to eliminate duplicates Z: 14 19.747 2.111 0.438 0.774 0.923 0.769 CB 1.534 12 residues pruned to eliminate duplicates Z: 13 31.816 2.166 0.891 0.888 1.000 0.917 CB 1.615 13 residues pruned to eliminate duplicates Z: 42 36.735 2.286 0.643 0.565 0.951 0.707 CB 1.508 43 residues pruned to eliminate duplicates Z: 12 23.545 2.238 0.471 0.852 1.000 0.909 CA 1.594 12 residues pruned to eliminate duplicates Z: 44 35.465 2.246 0.626 0.545 0.977 0.744 CB 1.451 44 residues pruned to eliminate duplicates Z: 44 30.189 2.184 0.516 0.538 0.977 0.674 CB 1.372 44 residues pruned to eliminate duplicates Z: 43 32.349 2.240 0.565 0.534 0.952 0.690 CB 1.445 42 residues pruned to eliminate duplicates Z: 13 25.495 2.162 0.725 0.879 1.000 0.833 CB 1.431 14 residues pruned to eliminate duplicates Z: 13 22.711 2.154 0.692 0.797 1.000 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 42 32.549 2.266 0.492 0.529 0.976 0.683 CB 1.497 42 residues pruned to eliminate duplicates Z: 15 19.796 2.202 0.544 0.681 0.929 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 44 33.453 2.234 0.506 0.583 0.977 0.698 CB 1.433 44 residues pruned to eliminate duplicates Z: 27 32.219 2.297 0.571 0.585 1.000 0.692 CB 1.614 27 residues pruned to eliminate duplicates Z: 42 33.419 2.269 0.514 0.576 0.976 0.732 CB 1.447 42 residues pruned to eliminate duplicates Z: 43 30.329 2.253 0.474 0.535 0.929 0.667 CB 1.466 43 residues pruned to eliminate duplicates Z: 32 22.970 2.241 0.443 0.451 0.968 0.581 CB 1.386 32 residues pruned to eliminate duplicates Z: 45 30.537 2.184 0.611 0.530 0.886 0.636 CB 1.433 45 residues pruned to eliminate duplicates Z: 42 29.071 2.231 0.464 0.518 0.951 0.732 CB 1.435 42 residues pruned to eliminate duplicates Z: 43 33.633 2.262 0.582 0.555 0.952 0.762 CB 1.444 43 residues pruned to eliminate duplicates Z: 42 33.644 2.265 0.525 0.579 0.976 0.756 CB 1.446 42 residues pruned to eliminate duplicates Z: 42 35.059 2.264 0.684 0.559 0.951 0.707 CB 1.426 42 residues pruned to eliminate duplicates Z: 42 34.759 2.278 0.528 0.559 0.976 0.732 CB 1.510 42 residues pruned to eliminate duplicates Z: 43 31.962 2.235 0.499 0.556 0.952 0.690 CB 1.464 43 residues pruned to eliminate duplicates Z: 44 31.198 2.237 0.495 0.537 0.953 0.674 CB 1.438 44 residues pruned to eliminate duplicates Z: 27 19.649 2.270 0.393 0.451 0.962 0.731 CB 1.332 27 residues pruned to eliminate duplicates Z: 56 48.637 2.306 0.671 0.601 0.945 0.582 CB 1.636 56 residues pruned to eliminate duplicates Z: 55 52.260 2.298 0.710 0.611 0.981 0.685 CB 1.659 55 residues pruned to eliminate duplicates Z: 79 52.908 2.211 0.734 0.567 0.949 0.564 CB 1.544 139 residues pruned to eliminate duplicates Z: 6 2.342 1.482 0.375 0.471 0.800 0.200 CB 0.662 Z: 22 21.184 2.106 0.575 0.738 0.857 0.381 CB 1.314 Z: 14 23.609 2.312 0.774 0.689 0.846 0.462 CA 1.586 14 residues pruned to eliminate duplicates Z: 12 31.991 2.338 0.983 0.865 0.909 0.545 CA 1.677 13 residues pruned to eliminate duplicates Z: 10 34.943 2.563 1.034 0.870 1.000 0.444 CA 1.630 10 residues pruned to eliminate duplicates Z: 11 29.535 2.554 0.968 0.842 0.800 0.500 CA 1.731 11 residues pruned to eliminate duplicates Z: 48 51.088 2.308 0.798 0.708 0.936 0.681 CB 1.588 21 residues pruned to eliminate duplicates Z: 15 28.665 2.163 1.066 0.827 0.857 0.571 CB 1.508 15 residues pruned to eliminate duplicates Z: 47 55.379 2.340 0.823 0.716 0.978 0.674 CB 1.609 48 residues pruned to eliminate duplicates Z: 14 28.856 2.226 1.120 0.782 0.923 0.538 CB 1.433 14 residues pruned to eliminate duplicates Z: 47 53.907 2.300 0.778 0.699 1.000 0.696 CB 1.622 47 residues pruned to eliminate duplicates Z: 15 35.818 2.273 1.109 0.729 1.000 0.500 CA 1.625 15 residues pruned to eliminate duplicates Z: 42 53.744 2.376 0.827 0.685 0.976 0.610 CB 1.672 42 residues pruned to eliminate duplicates Z: 47 53.186 2.339 0.849 0.709 0.957 0.630 CB 1.568 47 residues pruned to eliminate duplicates Z: 32 47.193 2.383 0.944 0.694 0.968 0.581 CB 1.583 32 residues pruned to eliminate duplicates Z: 19 30.083 2.372 0.540 0.892 0.944 0.611 CB 1.477 19 residues pruned to eliminate duplicates Z: 47 51.594 2.281 0.823 0.701 0.957 0.543 CB 1.592 47 residues pruned to eliminate duplicates Z: 48 52.101 2.306 0.866 0.697 0.936 0.617 CB 1.577 48 residues pruned to eliminate duplicates Z: 48 48.433 2.287 0.852 0.685 0.915 0.574 CB 1.538 48 residues pruned to eliminate duplicates Z: 49 52.194 2.289 0.907 0.693 0.917 0.688 CB 1.578 49 residues pruned to eliminate duplicates Z: 48 50.440 2.290 0.856 0.693 0.936 0.660 CB 1.550 48 residues pruned to eliminate duplicates Z: 48 52.945 2.316 0.942 0.688 0.915 0.681 CB 1.580 48 residues pruned to eliminate duplicates Z: 43 55.297 2.334 1.016 0.678 0.952 0.595 CB 1.616 43 residues pruned to eliminate duplicates Z: 48 55.524 2.311 0.888 0.697 0.979 0.681 CB 1.584 48 residues pruned to eliminate duplicates Z: 47 60.102 2.339 0.985 0.709 0.978 0.630 CB 1.613 47 residues pruned to eliminate duplicates Z: 17 38.557 2.434 0.874 0.898 1.000 0.625 CB 1.512 17 residues pruned to eliminate duplicates Z: 48 51.204 2.315 0.862 0.676 0.936 0.596 CB 1.574 48 residues pruned to eliminate duplicates Z: 17 43.329 2.481 0.989 0.878 1.000 0.625 CB 1.592 17 residues pruned to eliminate duplicates Z: 49 55.057 2.293 0.943 0.684 0.958 0.604 CB 1.572 49 residues pruned to eliminate duplicates Z: 47 58.023 2.337 0.970 0.709 0.957 0.630 CB 1.607 47 residues pruned to eliminate duplicates Z: 26 43.428 2.346 0.831 0.824 0.960 0.480 CB 1.591 26 residues pruned to eliminate duplicates Z: 48 48.667 2.291 0.879 0.700 0.915 0.574 CB 1.503 48 residues pruned to eliminate duplicates Z: 48 53.731 2.312 0.903 0.690 0.957 0.617 CB 1.563 47 residues pruned to eliminate duplicates Z: 12 12.759 1.741 0.355 0.734 0.909 0.727 CA 1.453 12 residues pruned to eliminate duplicates Z: 41 58.369 2.406 1.028 0.698 0.950 0.450 CB 1.662 41 residues pruned to eliminate duplicates Z: 47 56.723 2.325 0.976 0.707 0.957 0.674 CB 1.577 47 residues pruned to eliminate duplicates Z: 47 57.549 2.341 0.951 0.718 0.957 0.630 CB 1.595 48 residues pruned to eliminate duplicates Z: 10 13.380 1.772 0.450 0.858 0.889 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 9 5.985 1.632 0.446 0.747 0.750 0.625 CB 0.958 9 residues pruned to eliminate duplicates Z: 32 22.154 1.907 0.672 0.568 0.935 0.516 CB 1.249 32 residues pruned to eliminate duplicates Z: 32 17.526 1.892 0.535 0.516 0.871 0.452 CB 1.226 32 residues pruned to eliminate duplicates Z: 32 22.426 1.934 0.699 0.570 0.903 0.419 CB 1.268 32 residues pruned to eliminate duplicates Z: 19 11.728 1.734 0.664 0.425 0.889 0.444 CB 1.166 19 residues pruned to eliminate duplicates Z: 22 19.361 1.921 0.770 0.547 0.857 0.476 CB 1.385 22 residues pruned to eliminate duplicates Z: 22 21.257 1.970 0.814 0.577 0.857 0.476 CB 1.407 22 residues pruned to eliminate duplicates Z: 32 19.556 1.933 0.788 0.512 0.839 0.452 CB 1.197 32 residues pruned to eliminate duplicates Z: 22 19.784 1.998 0.753 0.535 0.857 0.429 CB 1.390 22 residues pruned to eliminate duplicates Z: 25 14.917 1.940 0.758 0.455 0.708 0.417 CB 1.319 25 residues pruned to eliminate duplicates Z: 32 19.811 1.915 0.801 0.486 0.871 0.613 CB 1.201 32 residues pruned to eliminate duplicates Z: 32 23.664 1.937 0.800 0.555 0.903 0.677 CB 1.279 32 residues pruned to eliminate duplicates Z: 15 26.137 2.053 1.016 0.681 0.929 0.786 CB 1.538 15 residues pruned to eliminate duplicates Z: 15 28.211 2.053 0.995 0.685 1.000 0.857 CA 1.553 15 residues pruned to eliminate duplicates Z: 15 23.583 2.023 0.901 0.639 1.000 0.714 CB 1.439 15 residues pruned to eliminate duplicates Z: 15 25.612 2.012 0.939 0.666 1.000 0.643 CB 1.505 15 residues pruned to eliminate duplicates Z: 15 22.317 1.975 0.830 0.621 1.000 0.786 CB 1.472 15 residues pruned to eliminate duplicates Z: 16 21.934 1.956 0.821 0.649 1.000 0.667 CB 1.383 16 residues pruned to eliminate duplicates Z: 15 25.886 2.020 0.923 0.691 1.000 0.929 CA 1.496 15 residues pruned to eliminate duplicates Z: 29 22.863 2.133 0.573 0.525 0.857 0.500 CB 1.466 29 residues pruned to eliminate duplicates Z: 17 8.867 1.794 0.439 0.482 0.750 0.438 CB 1.166 17 residues pruned to eliminate duplicates Z: 21 20.948 2.067 0.640 0.545 0.850 0.550 CB 1.556 21 residues pruned to eliminate duplicates Z: 30 20.308 2.109 0.453 0.539 0.862 0.552 CB 1.374 30 residues pruned to eliminate duplicates Z: 30 25.691 2.109 0.546 0.525 0.931 0.586 CB 1.534 30 residues pruned to eliminate duplicates Z: 16 13.693 1.871 0.486 0.485 0.867 0.467 CB 1.489 16 residues pruned to eliminate duplicates Z: 39 26.637 2.143 0.586 0.426 0.868 0.500 CB 1.582 39 residues pruned to eliminate duplicates Z: 30 20.653 2.127 0.733 0.512 0.690 0.414 CB 1.491 30 residues pruned to eliminate duplicates Z: 34 22.342 2.048 0.760 0.454 0.758 0.333 CB 1.493 34 residues pruned to eliminate duplicates Z: 13 12.376 1.943 0.268 0.660 0.833 0.500 CB 1.501 13 residues pruned to eliminate duplicates Z: 29 24.717 2.146 0.584 0.572 0.857 0.500 CB 1.496 29 residues pruned to eliminate duplicates Z: 29 24.422 2.148 0.629 0.530 0.857 0.464 CB 1.494 29 residues pruned to eliminate duplicates Z: 33 22.145 2.102 0.628 0.484 0.781 0.562 CB 1.487 33 residues pruned to eliminate duplicates Z: 27 19.808 2.039 0.488 0.446 0.885 0.385 CB 1.531 27 residues pruned to eliminate duplicates Z: 41 26.861 2.136 0.614 0.406 0.925 0.500 CB 1.469 41 residues pruned to eliminate duplicates Z: 20 15.131 2.121 0.770 0.448 0.789 0.632 CB 1.234 20 residues pruned to eliminate duplicates Z: 9 15.185 2.091 0.984 0.567 0.750 0.500 CA 1.617 9 residues pruned to eliminate duplicates Z: 24 18.516 2.115 0.675 0.402 0.870 0.435 CB 1.390 24 residues pruned to eliminate duplicates Z: 19 23.493 2.154 0.969 0.506 0.889 0.444 CB 1.460 19 residues pruned to eliminate duplicates Z: 11 11.378 2.210 0.880 0.524 0.700 0.400 CB 1.208 11 residues pruned to eliminate duplicates Z: 21 12.694 2.095 0.455 0.397 0.750 0.500 CB 1.384 21 residues pruned to eliminate duplicates Z: 25 16.097 2.016 0.744 0.372 0.833 0.625 CB 1.286 25 residues pruned to eliminate duplicates Z: 37 22.344 2.037 0.613 0.413 0.861 0.417 CB 1.442 37 residues pruned to eliminate duplicates Z: 12 7.887 1.958 0.481 0.421 0.818 0.545 CB 1.089 12 residues pruned to eliminate duplicates Z: 18 16.568 2.183 0.553 0.423 0.882 0.412 CB 1.456 18 residues pruned to eliminate duplicates Z: 11 10.991 2.152 0.404 0.570 0.900 0.700 CB 1.195 11 residues pruned to eliminate duplicates Z: 31 23.107 2.064 0.583 0.522 0.867 0.600 CB 1.458 31 residues pruned to eliminate duplicates Z: 31 24.537 2.098 0.535 0.537 0.867 0.500 CB 1.548 31 residues pruned to eliminate duplicates Z: 21 19.016 2.170 0.538 0.422 0.900 0.550 CB 1.534 21 residues pruned to eliminate duplicates Z: 40 25.590 2.115 0.499 0.440 0.923 0.564 CB 1.489 40 residues pruned to eliminate duplicates Z: 9 12.492 2.325 0.469 0.347 0.875 0.500 CB 1.745 9 residues pruned to eliminate duplicates Z: 9 15.873 2.388 0.533 0.442 0.875 0.750 CA 1.861 9 residues pruned to eliminate duplicates Z: 10 16.181 2.192 0.742 0.462 0.889 0.778 CA 1.651 10 residues pruned to eliminate duplicates Z: 11 17.144 2.223 0.906 0.448 0.900 0.600 CB 1.501 11 residues pruned to eliminate duplicates Z: 9 16.919 2.234 0.655 0.537 0.875 0.625 CB 1.784 9 residues pruned to eliminate duplicates Z: 22 20.967 2.086 0.631 0.446 0.905 0.619 CB 1.571 22 residues pruned to eliminate duplicates Z: 9 18.434 2.213 0.722 0.512 1.000 0.750 CA 1.690 9 residues pruned to eliminate duplicates Z: 12 13.895 2.106 0.640 0.510 0.818 0.727 CB 1.468 12 residues pruned to eliminate duplicates Z: 26 20.299 2.236 0.477 0.530 0.800 0.480 CB 1.492 26 residues pruned to eliminate duplicates Z: 49 44.036 2.338 0.751 0.540 0.833 0.458 CB 1.791 49 residues pruned to eliminate duplicates Z: 51 41.196 2.329 0.673 0.511 0.860 0.620 CB 1.720 51 residues pruned to eliminate duplicates Z: 13 23.562 2.379 0.488 0.650 1.000 0.500 CB 1.671 13 residues pruned to eliminate duplicates Z: 31 37.269 2.428 0.815 0.527 0.867 0.567 CA 1.735 31 residues pruned to eliminate duplicates Z: 16 18.176 2.260 0.612 0.639 0.733 0.400 CB 1.543 16 residues pruned to eliminate duplicates Z: 19 20.219 2.250 0.704 0.531 0.833 0.333 CB 1.446 19 residues pruned to eliminate duplicates Z: 48 40.241 2.341 0.518 0.578 0.851 0.511 CB 1.800 48 residues pruned to eliminate duplicates Z: 48 49.130 2.371 0.650 0.592 0.915 0.532 CB 1.833 48 residues pruned to eliminate duplicates Z: 40 45.325 2.389 0.588 0.639 0.923 0.590 CB 1.820 40 residues pruned to eliminate duplicates Z: 22 22.859 2.160 0.470 0.510 0.952 0.429 CA 1.634 22 residues pruned to eliminate duplicates Z: 51 48.745 2.317 0.734 0.587 0.920 0.560 CB 1.716 51 residues pruned to eliminate duplicates Z: 48 46.057 2.358 0.584 0.590 0.936 0.596 CB 1.763 48 residues pruned to eliminate duplicates Z: 37 41.060 2.362 0.664 0.564 0.889 0.639 CB 1.842 37 residues pruned to eliminate duplicates Z: 38 47.347 2.355 0.620 0.600 0.973 0.730 CA 1.906 38 residues pruned to eliminate duplicates Z: 47 48.128 2.359 0.641 0.563 0.935 0.587 CB 1.843 47 residues pruned to eliminate duplicates Z: 47 44.080 2.318 0.682 0.605 0.870 0.587 CB 1.735 47 residues pruned to eliminate duplicates Z: 47 44.993 2.340 0.604 0.597 0.935 0.522 CB 1.725 47 residues pruned to eliminate duplicates Z: 50 46.088 2.333 0.558 0.611 0.939 0.592 CB 1.736 50 residues pruned to eliminate duplicates Z: 61 45.989 2.291 0.693 0.532 0.883 0.583 CB 1.679 61 residues pruned to eliminate duplicates Z: 48 44.329 2.330 0.636 0.550 0.894 0.660 CB 1.808 48 residues pruned to eliminate duplicates Z: 38 46.190 2.338 0.844 0.599 0.865 0.649 CA 1.853 38 residues pruned to eliminate duplicates Z: 87 49.529 2.249 0.634 0.505 0.895 0.547 CB 1.615 87 residues pruned to eliminate duplicates Z: 48 50.666 2.353 0.653 0.586 0.979 0.511 CA 1.788 48 residues pruned to eliminate duplicates Z: 36 45.438 2.373 0.707 0.576 0.943 0.714 CB 1.869 36 residues pruned to eliminate duplicates Z: 49 41.656 2.309 0.563 0.548 0.917 0.562 CB 1.735 49 residues pruned to eliminate duplicates Z: 25 34.589 2.324 0.643 0.510 1.000 0.708 CB 1.831 25 residues pruned to eliminate duplicates Z: 48 51.031 2.360 0.813 0.561 0.936 0.596 CB 1.751 48 residues pruned to eliminate duplicates Z: 47 44.428 2.304 0.627 0.562 0.891 0.565 CA 1.846 47 residues pruned to eliminate duplicates Z: 72 47.103 2.223 0.593 0.538 0.901 0.521 CB 1.687 72 residues pruned to eliminate duplicates Z: 47 45.935 2.381 0.670 0.544 0.913 0.609 CB 1.786 47 residues pruned to eliminate duplicates Z: 51 49.279 2.333 0.596 0.587 0.940 0.600 CB 1.833 51 residues pruned to eliminate duplicates Z: 46 36.966 2.279 0.745 0.488 0.822 0.511 CA 1.705 46 residues pruned to eliminate duplicates Z: 57 39.463 2.270 0.619 0.476 0.875 0.446 CB 1.681 104 residues pruned to eliminate duplicates Z: 12 17.800 2.093 0.836 0.740 1.000 0.545 CB 1.126 12 residues pruned to eliminate duplicates Z: 24 22.589 2.164 0.522 0.541 0.957 0.739 CB 1.437 24 residues pruned to eliminate duplicates Z: 24 19.935 2.154 0.573 0.483 0.870 0.652 CB 1.435 24 residues pruned to eliminate duplicates Z: 37 28.034 2.088 0.650 0.502 0.917 0.694 CB 1.476 37 residues pruned to eliminate duplicates Z: 37 25.730 2.078 0.658 0.464 0.861 0.556 CB 1.500 37 residues pruned to eliminate duplicates Z: 38 28.017 2.096 0.617 0.478 0.919 0.703 CB 1.512 38 residues pruned to eliminate duplicates Z: 24 23.498 2.128 0.654 0.486 0.913 0.565 CB 1.545 24 residues pruned to eliminate duplicates Z: 25 21.784 2.101 0.528 0.470 0.958 0.542 CB 1.489 25 residues pruned to eliminate duplicates Z: 23 23.908 2.198 0.706 0.487 0.864 0.682 CB 1.595 23 residues pruned to eliminate duplicates Z: 37 26.436 2.118 0.457 0.508 0.944 0.667 CB 1.500 37 residues pruned to eliminate duplicates Z: 24 27.142 2.181 0.702 0.542 0.957 0.696 CB 1.529 24 residues pruned to eliminate duplicates Z: 24 26.571 2.143 0.687 0.502 0.957 0.652 CB 1.599 24 residues pruned to eliminate duplicates Z: 24 26.423 2.176 0.598 0.556 1.000 0.783 CB 1.501 24 residues pruned to eliminate duplicates Z: 25 22.755 2.134 0.585 0.494 0.958 0.583 CB 1.441 25 residues pruned to eliminate duplicates Z: 24 25.616 2.178 0.506 0.569 1.000 0.783 CB 1.523 24 residues pruned to eliminate duplicates Z: 37 30.268 2.102 0.694 0.485 0.944 0.722 CB 1.523 37 residues pruned to eliminate duplicates Z: 25 23.545 2.122 0.697 0.483 0.917 0.583 CB 1.481 25 residues pruned to eliminate duplicates Z: 37 25.649 2.113 0.545 0.464 0.917 0.667 CB 1.482 37 residues pruned to eliminate duplicates Z: 39 26.638 2.043 0.665 0.450 0.895 0.658 CB 1.494 39 residues pruned to eliminate duplicates Z: 37 29.596 2.113 0.666 0.471 0.944 0.750 CB 1.528 37 residues pruned to eliminate duplicates Z: 23 26.723 2.188 0.685 0.476 1.000 0.682 CB 1.583 23 residues pruned to eliminate duplicates Z: 38 25.221 2.059 0.615 0.445 0.892 0.676 CB 1.479 38 residues pruned to eliminate duplicates Z: 37 28.725 2.125 0.606 0.513 0.917 0.611 CB 1.511 37 residues pruned to eliminate duplicates Z: 53 28.431 2.028 0.580 0.457 0.885 0.596 CB 1.453 53 residues pruned to eliminate duplicates Z: 37 28.530 2.085 0.635 0.477 0.944 0.722 CB 1.512 37 residues pruned to eliminate duplicates Z: 37 30.652 2.121 0.710 0.484 0.944 0.750 CB 1.515 37 residues pruned to eliminate duplicates Z: 38 29.865 2.096 0.687 0.487 0.892 0.730 CB 1.578 38 residues pruned to eliminate duplicates Z: 13 15.440 2.091 0.655 0.519 0.917 0.667 CB 1.378 Z: 6 4.527 1.648 0.498 0.296 0.800 0.600 CB 1.288 6 residues pruned to eliminate duplicates Z: 37 26.338 2.094 0.589 0.471 0.944 0.667 CB 1.439 50 residues pruned to eliminate duplicates Z: 38 26.889 2.077 0.552 0.489 0.919 0.757 CB 1.508 38 residues pruned to eliminate duplicates Z: 13 11.074 2.034 0.379 0.389 0.917 0.417 CB 1.398 Z: 7 6.666 1.857 0.440 0.436 0.667 0.500 CB 1.631 Z: 8 11.139 1.626 0.752 0.584 1.000 0.571 N 1.363 7 residues pruned to eliminate duplicates Z: 6 4.071 1.700 0.260 0.342 1.000 0.800 N 1.010 6 residues pruned to eliminate duplicates Z: 48 46.384 2.341 0.581 0.591 0.936 0.596 CA 1.790 48 residues pruned to eliminate duplicates Z: 70 51.325 2.290 0.655 0.540 0.928 0.536 CB 1.690 70 residues pruned to eliminate duplicates Z: 46 42.581 2.302 0.679 0.545 0.956 0.689 CB 1.645 46 residues pruned to eliminate duplicates Z: 48 47.253 2.303 0.766 0.567 0.957 0.553 CB 1.658 48 residues pruned to eliminate duplicates Z: 17 15.432 1.975 0.540 0.576 0.812 0.500 CB 1.450 16 residues pruned to eliminate duplicates Z: 6 4.232 1.624 0.267 0.478 0.800 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 15 14.996 2.048 0.580 0.609 0.786 0.571 CB 1.422 15 residues pruned to eliminate duplicates Z: 13 11.816 1.986 0.447 0.522 0.833 0.500 CA 1.394 14 residues pruned to eliminate duplicates Z: 7 2.039 1.337 0.663 0.216 0.667 0.333 CA 0.784 7 residues pruned to eliminate duplicates Z: 10 8.931 1.853 0.297 0.624 0.778 0.333 CB 1.416 10 residues pruned to eliminate duplicates Z: 15 16.206 2.039 0.628 0.594 0.857 0.571 CB 1.391 15 residues pruned to eliminate duplicates Z: 8 8.508 1.650 0.328 0.829 0.857 0.714 CA 1.288 8 residues pruned to eliminate duplicates Z: 16 12.609 1.934 0.273 0.497 0.933 0.400 CB 1.422 16 residues pruned to eliminate duplicates Z: 11 11.065 1.843 0.245 0.690 0.900 0.500 CB 1.424 11 residues pruned to eliminate duplicates Z: 16 11.230 1.928 0.303 0.527 0.867 0.533 CB 1.296 16 residues pruned to eliminate duplicates Z: 7 11.123 1.888 0.344 0.693 1.000 0.667 CB 1.500 7 residues pruned to eliminate duplicates Z: 19 14.403 1.887 0.570 0.563 0.833 0.500 CB 1.293 19 residues pruned to eliminate duplicates 330 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 94 E: 47 F: 132 G: 13 H: 8 I: 17 CC for partial structure against native data = 32.00 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.708, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.844, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.855, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.864, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.865, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.866, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.863, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.860, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2159 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 477 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 37.624 2.299 1.135 0.862 1.000 0.583 CA 1.624 B: 14 25.923 2.151 0.534 0.833 1.000 0.846 CA 1.635 C: 12 16.822 2.071 0.844 0.824 0.727 0.636 CB 1.380 D: 13 32.517 2.165 1.294 0.880 1.000 0.833 CA 1.369 14 residues pruned to eliminate duplicates E: 10 21.098 2.083 0.505 0.874 1.000 0.667 N 1.633 10 residues pruned to eliminate duplicates F: 20 22.562 2.001 0.791 0.663 0.842 0.579 CB 1.476 15 residues pruned to eliminate duplicates G: 9 25.692 2.393 1.271 0.831 0.875 0.625 CA 1.435 9 residues pruned to eliminate duplicates H: 20 25.952 2.271 0.219 0.858 1.000 0.895 CB 1.583 I: 19 28.686 2.398 0.386 0.827 0.944 0.778 CB 1.623 19 residues pruned to eliminate duplicates J: 22 16.584 2.014 0.566 0.502 0.762 0.524 CB 1.502 K: 12 24.241 2.193 0.498 0.788 1.000 0.818 CB 1.728 12 residues pruned to eliminate duplicates L: 9 28.833 2.357 1.069 0.868 1.000 0.750 CA 1.528 9 residues pruned to eliminate duplicates M: 13 31.876 2.288 0.931 0.833 0.917 0.417 CA 1.705 13 residues pruned to eliminate duplicates N: 6 5.986 1.944 0.097 0.706 0.800 0.400 O 1.301 O: 13 22.057 1.978 0.739 0.814 1.000 0.500 CA 1.409 P: 19 39.425 2.469 0.689 0.898 1.000 0.444 CB 1.595 20 residues pruned to eliminate duplicates Q: 18 32.193 2.479 0.790 0.895 0.824 0.529 CB 1.532 18 residues pruned to eliminate duplicates R: 19 28.836 2.321 0.313 0.913 0.944 0.722 CB 1.671 S: 19 34.936 2.276 0.782 0.769 0.944 0.444 CA 1.695 6 residues pruned to eliminate duplicates T: 12 26.499 2.313 0.769 0.868 0.818 0.545 CB 1.744 12 residues pruned to eliminate duplicates U: 19 21.723 2.215 0.140 0.840 0.944 0.722 CA 1.602 19 residues pruned to eliminate duplicates V: 44 40.399 2.320 0.675 0.531 0.860 0.558 CB 1.787 19 residues pruned to eliminate duplicates W: 20 20.975 2.048 0.615 0.588 0.947 0.684 CB 1.412 22 residues pruned to eliminate duplicates X: 18 29.494 2.451 0.486 0.858 0.941 0.765 CB 1.537 18 residues pruned to eliminate duplicates Y: 9 24.844 2.276 0.835 0.851 1.000 0.625 CA 1.557 9 residues pruned to eliminate duplicates Z: 8 25.279 2.517 0.649 0.851 1.000 0.714 CA 1.703 8 residues pruned to eliminate duplicates Z: 47 41.049 2.261 0.680 0.494 0.935 0.565 CB 1.715 44 residues pruned to eliminate duplicates Z: 8 13.908 2.419 0.034 0.885 0.857 0.714 CB 1.771 8 residues pruned to eliminate duplicates Z: 9 21.492 2.379 0.962 0.722 0.875 0.375 CA 1.523 9 residues pruned to eliminate duplicates Z: 19 37.335 2.460 0.723 0.857 0.944 0.500 CB 1.621 19 residues pruned to eliminate duplicates Z: 19 26.126 2.157 0.582 0.768 0.944 0.722 CA 1.507 19 residues pruned to eliminate duplicates Z: 18 35.734 2.485 0.551 0.920 0.941 0.824 CB 1.683 19 residues pruned to eliminate duplicates Z: 18 35.586 2.508 0.708 0.903 0.941 0.471 CB 1.526 17 residues pruned to eliminate duplicates Z: 12 22.539 2.074 0.857 0.822 1.000 0.727 CA 1.335 13 residues pruned to eliminate duplicates Z: 14 25.626 2.177 0.459 0.836 0.923 0.769 CB 1.815 14 residues pruned to eliminate duplicates Z: 10 7.493 1.916 0.475 0.456 0.889 0.556 CB 1.040 Z: 32 37.249 2.333 0.697 0.566 0.871 0.548 CB 1.821 31 residues pruned to eliminate duplicates Z: 14 22.248 2.143 0.509 0.824 0.923 0.769 CA 1.561 14 residues pruned to eliminate duplicates Z: 17 25.882 2.043 0.906 0.678 0.875 0.562 CB 1.613 17 residues pruned to eliminate duplicates Z: 20 28.536 2.210 0.292 0.881 1.000 0.842 CA 1.661 20 residues pruned to eliminate duplicates Z: 10 21.027 2.139 0.934 0.854 0.778 0.667 CA 1.609 10 residues pruned to eliminate duplicates Z: 9 10.072 1.873 0.497 0.578 0.875 0.750 CB 1.346 Z: 9 22.478 2.429 0.774 0.853 0.875 0.500 CA 1.557 9 residues pruned to eliminate duplicates Z: 15 18.320 2.059 0.642 0.815 0.786 0.643 CA 1.402 26 residues pruned to eliminate duplicates Z: 19 29.231 2.289 0.307 0.885 1.000 0.889 CB 1.663 19 residues pruned to eliminate duplicates Z: 11 13.080 2.075 0.660 0.427 0.900 0.600 CA 1.440 Z: 20 32.426 2.220 0.668 0.863 0.947 0.579 CB 1.556 19 residues pruned to eliminate duplicates Z: 19 31.245 2.358 0.467 0.837 0.944 0.722 CA 1.686 19 residues pruned to eliminate duplicates Z: 15 18.544 2.094 0.274 0.817 0.929 0.571 CA 1.520 15 residues pruned to eliminate duplicates Z: 19 29.696 2.218 0.586 0.871 0.944 0.500 CB 1.537 19 residues pruned to eliminate duplicates Z: 12 17.680 2.109 0.431 0.834 1.000 0.727 CB 1.324 Z: 9 17.363 1.908 0.563 0.871 1.000 1.000 O 1.502 Z: 10 11.867 1.730 0.262 0.858 0.889 0.667 N 1.500 10 residues pruned to eliminate duplicates Z: 13 15.877 2.183 0.155 0.798 0.917 0.417 CB 1.528 13 residues pruned to eliminate duplicates Z: 13 25.353 2.276 0.792 0.836 0.917 0.500 CA 1.465 13 residues pruned to eliminate duplicates Z: 22 21.203 2.070 0.547 0.543 0.857 0.619 CB 1.615 23 residues pruned to eliminate duplicates Z: 18 20.448 2.094 0.446 0.715 0.824 0.588 CA 1.638 18 residues pruned to eliminate duplicates Z: 20 22.276 2.204 0.183 0.853 1.000 0.632 CB 1.449 20 residues pruned to eliminate duplicates Z: 19 37.694 2.480 0.711 0.855 0.944 0.444 CB 1.636 19 residues pruned to eliminate duplicates Z: 32 24.896 2.073 0.688 0.551 0.935 0.645 CB 1.300 20 residues pruned to eliminate duplicates Z: 10 14.725 1.885 0.525 0.835 0.889 0.889 N 1.439 Z: 47 49.144 2.276 0.743 0.573 0.957 0.565 CB 1.780 31 residues pruned to eliminate duplicates Z: 12 17.361 1.884 0.646 0.855 0.909 0.545 N 1.370 12 residues pruned to eliminate duplicates Z: 11 16.132 2.161 0.730 0.444 0.900 0.600 CB 1.606 11 residues pruned to eliminate duplicates Z: 11 18.712 2.210 0.610 0.833 0.900 0.700 CB 1.387 12 residues pruned to eliminate duplicates Z: 15 15.689 1.894 0.547 0.691 0.857 0.429 CB 1.401 15 residues pruned to eliminate duplicates Z: 11 24.220 2.295 0.534 0.816 1.000 0.600 CA 1.654 11 residues pruned to eliminate duplicates Z: 14 12.901 1.983 0.430 0.725 0.692 0.538 CB 1.487 14 residues pruned to eliminate duplicates Z: 47 43.243 2.235 0.702 0.662 0.913 0.630 CB 1.579 41 residues pruned to eliminate duplicates Z: 18 28.630 2.348 0.515 0.882 0.824 0.529 CB 1.715 18 residues pruned to eliminate duplicates Z: 29 24.969 2.174 0.668 0.539 0.857 0.607 CB 1.461 29 residues pruned to eliminate duplicates Z: 21 22.633 2.070 0.640 0.543 0.900 0.600 CB 1.588 21 residues pruned to eliminate duplicates Z: 13 23.131 2.257 0.781 0.697 0.917 0.583 CB 1.514 13 residues pruned to eliminate duplicates Z: 9 35.735 2.371 1.202 0.916 1.000 0.750 CA 1.710 9 residues pruned to eliminate duplicates Z: 16 17.401 2.285 0.150 0.852 1.000 0.867 CA 1.265 16 residues pruned to eliminate duplicates Z: 11 21.438 1.892 0.715 0.922 1.000 0.900 CB 1.470 10 residues pruned to eliminate duplicates Z: 12 27.963 2.363 0.663 0.783 0.909 0.818 CB 1.840 12 residues pruned to eliminate duplicates Z: 48 59.088 2.374 0.784 0.705 0.979 0.660 CB 1.725 46 residues pruned to eliminate duplicates Z: 12 16.332 2.096 0.754 0.820 0.818 0.455 CB 1.240 12 residues pruned to eliminate duplicates Z: 17 41.097 2.556 0.822 0.922 1.000 0.812 CB 1.552 17 residues pruned to eliminate duplicates Z: 16 24.049 2.044 0.581 0.737 1.000 0.467 CA 1.553 16 residues pruned to eliminate duplicates Z: 10 6.148 1.793 0.453 0.399 0.667 0.667 CB 1.312 10 residues pruned to eliminate duplicates Z: 12 20.409 1.996 1.118 0.877 0.909 0.818 CB 1.163 Z: 18 30.993 2.367 0.516 0.906 0.941 0.412 CB 1.583 18 residues pruned to eliminate duplicates Z: 22 25.054 2.185 0.659 0.531 0.952 0.571 CB 1.535 11 residues pruned to eliminate duplicates Z: 36 49.323 2.418 0.752 0.667 0.886 0.571 CA 1.904 36 residues pruned to eliminate duplicates Z: 7 12.920 1.862 0.607 0.790 0.833 0.500 CB 1.639 Z: 19 35.228 2.371 0.802 0.860 0.889 0.444 CB 1.607 19 residues pruned to eliminate duplicates Z: 9 17.337 2.179 0.445 0.874 0.875 0.625 CA 1.619 9 residues pruned to eliminate duplicates Z: 13 21.107 2.250 0.759 0.768 0.750 0.417 CA 1.619 13 residues pruned to eliminate duplicates Z: 9 10.003 1.807 0.377 0.705 0.750 0.500 CB 1.572 9 residues pruned to eliminate duplicates Z: 10 15.818 1.975 0.653 0.765 0.889 0.556 CB 1.436 10 residues pruned to eliminate duplicates Z: 12 23.384 2.218 0.763 0.831 1.000 0.636 CA 1.355 12 residues pruned to eliminate duplicates Z: 11 14.305 1.882 0.751 0.816 0.900 0.700 CB 1.159 11 residues pruned to eliminate duplicates Z: 49 30.788 1.989 0.676 0.548 0.938 0.625 CB 1.356 61 residues pruned to eliminate duplicates Z: 14 14.723 1.810 0.626 0.698 0.846 0.538 CA 1.369 14 residues pruned to eliminate duplicates Z: 18 23.512 2.146 0.647 0.570 0.882 0.588 CB 1.709 12 residues pruned to eliminate duplicates Z: 11 17.350 1.876 0.560 0.852 1.000 0.700 CB 1.388 11 residues pruned to eliminate duplicates Z: 16 20.110 2.065 0.505 0.662 0.933 0.800 CB 1.541 16 residues pruned to eliminate duplicates Z: 31 14.050 2.052 0.649 0.312 0.767 0.500 CB 1.218 31 residues pruned to eliminate duplicates Z: 9 4.357 1.524 0.469 0.292 0.875 0.625 N 0.993 9 residues pruned to eliminate duplicates Z: 9 28.551 2.388 1.246 0.890 1.000 0.750 CA 1.354 9 residues pruned to eliminate duplicates Z: 23 37.471 2.310 0.965 0.646 0.909 0.545 CB 1.690 23 residues pruned to eliminate duplicates Z: 45 43.655 2.308 0.741 0.558 0.864 0.659 CB 1.793 47 residues pruned to eliminate duplicates Z: 9 20.705 1.977 0.786 0.828 1.000 0.750 CA 1.561 9 residues pruned to eliminate duplicates Z: 57 47.295 2.243 0.661 0.610 0.929 0.589 CB 1.647 61 residues pruned to eliminate duplicates Z: 46 44.352 2.227 0.714 0.609 0.911 0.511 CB 1.714 46 residues pruned to eliminate duplicates Z: 37 23.249 2.012 0.515 0.539 0.944 0.611 CB 1.296 Z: 33 23.049 2.070 0.497 0.550 0.938 0.531 CB 1.335 17 residues pruned to eliminate duplicates Z: 15 31.924 2.505 0.443 0.922 1.000 0.643 CA 1.659 15 residues pruned to eliminate duplicates Z: 19 28.672 2.138 1.048 0.652 0.778 0.500 CA 1.723 19 residues pruned to eliminate duplicates Z: 11 16.007 2.126 0.158 0.836 1.000 0.700 CB 1.539 11 residues pruned to eliminate duplicates Z: 13 27.028 2.083 1.211 0.871 0.917 0.667 CA 1.348 13 residues pruned to eliminate duplicates Z: 8 12.622 2.025 0.472 0.844 0.857 0.571 CB 1.390 8 residues pruned to eliminate duplicates Z: 9 14.656 2.012 0.271 0.900 1.000 0.750 CA 1.447 9 residues pruned to eliminate duplicates Z: 19 21.931 2.250 0.240 0.836 0.889 0.611 CA 1.560 19 residues pruned to eliminate duplicates Z: 14 15.523 2.140 0.110 0.771 0.923 0.615 CB 1.544 14 residues pruned to eliminate duplicates Z: 10 18.014 2.130 0.610 0.510 1.000 0.778 CB 1.735 10 residues pruned to eliminate duplicates Z: 17 25.712 2.299 0.370 0.916 1.000 0.750 CA 1.441 17 residues pruned to eliminate duplicates Z: 15 23.419 2.119 0.416 0.829 1.000 0.786 CB 1.570 15 residues pruned to eliminate duplicates Z: 17 10.806 1.833 0.229 0.498 0.875 0.312 CB 1.373 Z: 8 14.940 2.079 0.230 0.865 1.000 0.857 CA 1.617 8 residues pruned to eliminate duplicates Z: 12 18.291 2.146 0.765 0.731 0.909 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 13 15.387 2.034 0.748 0.735 0.750 0.750 CB 1.350 13 residues pruned to eliminate duplicates Z: 14 12.236 1.984 0.654 0.474 0.846 0.769 CB 1.255 Z: 9 19.519 2.384 0.956 0.841 0.750 0.625 CA 1.472 9 residues pruned to eliminate duplicates Z: 21 21.408 2.101 0.772 0.451 0.850 0.500 CA 1.590 21 residues pruned to eliminate duplicates Z: 37 45.355 2.303 0.758 0.680 0.972 0.472 CB 1.628 37 residues pruned to eliminate duplicates Z: 18 29.412 2.343 0.577 0.885 0.882 0.529 CB 1.580 18 residues pruned to eliminate duplicates Z: 47 44.894 2.277 0.745 0.517 0.913 0.478 CB 1.794 46 residues pruned to eliminate duplicates Z: 8 22.874 2.497 0.700 0.860 0.857 0.714 CA 1.748 8 residues pruned to eliminate duplicates Z: 12 19.281 1.945 1.124 0.864 0.909 0.818 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 20.067 1.974 1.179 0.905 1.000 0.818 CB 1.001 12 residues pruned to eliminate duplicates Z: 8 9.673 1.773 0.810 0.481 0.857 0.571 CB 1.355 Z: 38 38.138 2.241 0.670 0.558 0.892 0.595 CA 1.775 38 residues pruned to eliminate duplicates Z: 9 14.081 2.041 1.080 0.459 0.875 0.375 CB 1.397 9 residues pruned to eliminate duplicates Z: 9 19.957 2.294 0.611 0.528 1.000 0.750 CB 1.856 11 residues pruned to eliminate duplicates Z: 9 28.028 2.421 0.971 0.892 1.000 0.625 CA 1.492 9 residues pruned to eliminate duplicates Z: 8 4.574 1.409 0.737 0.640 0.714 0.571 N 0.868 8 residues pruned to eliminate duplicates Z: 9 20.866 2.196 0.386 0.802 1.000 0.625 CA 1.861 9 residues pruned to eliminate duplicates Z: 11 13.790 1.852 0.412 0.820 1.000 0.500 CB 1.263 11 residues pruned to eliminate duplicates Z: 7 13.042 1.734 0.604 0.857 1.000 0.833 CA 1.411 10 residues pruned to eliminate duplicates Z: 8 10.100 1.777 0.561 0.803 1.000 0.714 CB 1.055 8 residues pruned to eliminate duplicates Z: 10 19.254 1.872 0.716 0.882 1.000 0.889 N 1.445 11 residues pruned to eliminate duplicates Z: 28 32.279 2.191 0.719 0.583 0.889 0.704 CB 1.714 28 residues pruned to eliminate duplicates Z: 8 6.460 1.673 0.785 0.484 0.857 0.571 CB 0.969 8 residues pruned to eliminate duplicates Z: 11 19.522 1.989 0.970 0.878 1.000 0.700 CB 1.143 11 residues pruned to eliminate duplicates 6 1.071 1.616 0.257 0.100 0.400 0.400 CB 0.983 ? Z: 33 25.428 2.065 0.698 0.548 0.906 0.562 CB 1.350 32 residues pruned to eliminate duplicates Z: 12 36.507 2.331 0.985 0.848 1.000 0.545 CA 1.765 12 residues pruned to eliminate duplicates Z: 18 29.535 2.210 0.763 0.701 0.882 0.353 CA 1.735 18 residues pruned to eliminate duplicates Z: 14 6.652 1.751 1.043 0.368 0.615 0.538 CB 0.966 Z: 12 14.685 1.867 0.455 0.805 1.000 0.636 CB 1.249 13 residues pruned to eliminate duplicates Z: 26 31.253 2.218 0.607 0.685 0.960 0.680 CB 1.542 26 residues pruned to eliminate duplicates Z: 11 16.016 1.876 0.492 0.872 0.900 0.700 CA 1.465 11 residues pruned to eliminate duplicates Z: 13 14.572 1.908 0.223 0.776 0.917 0.667 CA 1.541 13 residues pruned to eliminate duplicates Z: 34 30.027 2.146 0.534 0.511 0.970 0.636 CA 1.620 34 residues pruned to eliminate duplicates Z: 18 30.757 2.304 0.727 0.938 0.941 0.529 CB 1.386 18 residues pruned to eliminate duplicates Z: 36 21.495 2.101 0.608 0.453 0.857 0.486 CB 1.316 34 residues pruned to eliminate duplicates Z: 15 10.555 1.895 0.401 0.439 0.786 0.500 CB 1.440 15 residues pruned to eliminate duplicates Z: 35 34.179 2.208 0.764 0.518 0.912 0.559 CA 1.622 35 residues pruned to eliminate duplicates Z: 12 10.686 1.922 0.349 0.718 0.727 0.364 CB 1.403 12 residues pruned to eliminate duplicates Z: 15 15.291 1.953 0.423 0.612 0.929 0.643 CB 1.425 14 residues pruned to eliminate duplicates Z: 20 24.945 2.071 0.692 0.596 0.895 0.474 CB 1.665 21 residues pruned to eliminate duplicates Z: 13 25.426 2.080 0.722 0.845 1.000 0.917 CA 1.524 13 residues pruned to eliminate duplicates Z: 11 15.491 1.983 0.520 0.845 1.000 1.000 CA 1.208 11 residues pruned to eliminate duplicates Z: 10 3.040 1.683 0.253 0.241 0.556 0.222 C 1.167 Z: 6 10.356 1.903 0.444 0.785 0.800 0.200 N 1.639 6 residues pruned to eliminate duplicates Z: 12 13.152 1.918 0.292 0.760 0.818 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 41 58.038 2.433 0.962 0.687 0.975 0.625 CB 1.661 41 residues pruned to eliminate duplicates Z: 12 17.172 2.203 0.533 0.739 0.909 0.545 CB 1.361 12 residues pruned to eliminate duplicates Z: 14 23.252 2.083 0.658 0.723 1.000 0.692 CB 1.527 14 residues pruned to eliminate duplicates Z: 9 5.807 1.648 0.046 0.825 0.875 0.625 CB 1.028 7 residues pruned to eliminate duplicates Z: 29 24.076 2.077 0.603 0.502 0.964 0.500 CB 1.415 29 residues pruned to eliminate duplicates Z: 22 12.289 2.017 0.503 0.432 0.762 0.524 CB 1.245 22 residues pruned to eliminate duplicates Z: 55 28.406 1.991 0.606 0.502 0.870 0.426 CB 1.387 55 residues pruned to eliminate duplicates Z: 18 32.695 2.439 0.673 0.877 0.941 0.706 CB 1.500 18 residues pruned to eliminate duplicates Z: 14 14.709 1.833 0.716 0.491 0.923 0.462 CA 1.418 18 residues pruned to eliminate duplicates Z: 10 16.898 2.080 0.625 0.829 0.778 0.444 CA 1.613 10 residues pruned to eliminate duplicates Z: 7 6.542 1.676 0.109 0.766 0.833 0.500 C 1.362 7 residues pruned to eliminate duplicates Z: 52 36.839 2.130 0.676 0.534 0.882 0.529 CB 1.584 52 residues pruned to eliminate duplicates Z: 10 17.069 1.996 0.407 0.799 1.000 0.778 CB 1.560 11 residues pruned to eliminate duplicates Z: 9 11.000 1.873 0.746 0.546 1.000 0.750 CB 1.137 10 residues pruned to eliminate duplicates Z: 14 14.667 2.026 0.641 0.580 0.923 0.769 CB 1.227 14 residues pruned to eliminate duplicates Z: 18 42.098 2.444 1.161 0.860 0.941 0.471 CB 1.510 18 residues pruned to eliminate duplicates Z: 17 9.782 1.957 0.622 0.362 0.812 0.500 CB 1.100 13 residues pruned to eliminate duplicates Z: 7 4.979 1.689 0.218 0.520 1.000 0.833 N 0.968 Z: 10 14.957 1.884 0.488 0.833 1.000 0.778 CB 1.335 10 residues pruned to eliminate duplicates Z: 6 4.394 1.903 0.021 0.426 0.800 0.400 CB 1.366 6 residues pruned to eliminate duplicates Z: 6 7.716 1.722 0.630 0.504 1.000 0.600 O 1.225 6 residues pruned to eliminate duplicates Z: 6 2.815 1.688 0.131 0.339 0.800 0.200 CB 0.983 6 residues pruned to eliminate duplicates Z: 9 12.975 1.659 0.953 0.500 1.000 0.500 C 1.417 Z: 26 32.949 2.255 0.413 0.699 1.000 0.680 CB 1.724 26 residues pruned to eliminate duplicates Z: 7 19.522 2.092 0.848 0.864 1.000 0.833 CB 1.512 7 residues pruned to eliminate duplicates Z: 12 30.214 2.382 0.930 0.826 1.000 0.636 CA 1.494 12 residues pruned to eliminate duplicates Z: 15 19.491 2.309 0.645 0.529 0.857 0.714 CB 1.556 15 residues pruned to eliminate duplicates Z: 54 44.707 2.276 0.700 0.551 0.906 0.509 CB 1.667 53 residues pruned to eliminate duplicates Z: 12 23.041 2.008 0.818 0.829 0.818 0.545 CB 1.751 12 residues pruned to eliminate duplicates Z: 10 11.389 1.848 0.047 0.886 1.000 0.889 CA 1.417 10 residues pruned to eliminate duplicates Z: 29 20.996 2.129 0.703 0.474 0.750 0.429 CB 1.499 29 residues pruned to eliminate duplicates Z: 48 38.608 2.214 0.656 0.551 0.851 0.574 CB 1.718 48 residues pruned to eliminate duplicates Z: 11 16.404 1.935 0.766 0.829 1.000 0.900 CB 1.142 11 residues pruned to eliminate duplicates Z: 7 2.595 1.489 -0.023 0.642 0.833 0.833 CB 0.765 Z: 7 4.813 1.879 0.662 0.597 1.000 0.667 CB 0.573 Z: 6 8.003 1.850 0.193 0.851 0.800 0.800 O 1.500 6 residues pruned to eliminate duplicates Z: 7 4.727 1.600 0.615 0.377 0.833 0.833 CB 1.022 7 residues pruned to eliminate duplicates Z: 15 19.493 2.217 0.429 0.550 0.929 0.571 CB 1.687 15 residues pruned to eliminate duplicates Z: 18 16.956 1.900 0.707 0.592 0.882 0.529 CB 1.315 9 residues pruned to eliminate duplicates Z: 56 20.437 2.039 0.266 0.418 0.836 0.436 CB 1.390 57 residues pruned to eliminate duplicates Z: 13 21.233 1.890 1.147 0.837 0.917 0.667 CA 1.233 13 residues pruned to eliminate duplicates Z: 11 15.967 1.909 0.614 0.716 1.000 0.800 CB 1.348 11 residues pruned to eliminate duplicates Z: 37 26.640 2.001 0.711 0.559 0.944 0.694 CB 1.297 46 residues pruned to eliminate duplicates Z: 26 33.448 2.205 0.727 0.695 0.960 0.720 CB 1.531 26 residues pruned to eliminate duplicates Z: 33 17.865 1.987 0.498 0.437 0.781 0.531 CB 1.449 33 residues pruned to eliminate duplicates Z: 25 16.756 1.991 0.505 0.484 0.875 0.667 CB 1.326 25 residues pruned to eliminate duplicates Z: 16 16.190 1.833 0.450 0.781 1.000 0.667 CA 1.228 16 residues pruned to eliminate duplicates Z: 13 23.532 2.341 0.674 0.794 0.833 0.667 CB 1.608 13 residues pruned to eliminate duplicates Z: 26 27.337 2.232 0.650 0.522 0.880 0.520 CB 1.650 26 residues pruned to eliminate duplicates Z: 33 32.031 2.225 0.774 0.555 0.844 0.531 CB 1.612 33 residues pruned to eliminate duplicates Z: 7 14.037 1.864 0.878 0.554 1.000 0.833 CA 1.553 8 residues pruned to eliminate duplicates 8 1.887 1.598 0.296 0.281 0.714 0.429 CB 0.617 ? Z: 13 8.469 1.899 0.304 0.448 0.917 0.667 CB 1.136 13 residues pruned to eliminate duplicates Z: 14 26.250 2.164 0.733 0.753 0.923 0.538 CA 1.679 14 residues pruned to eliminate duplicates Z: 13 12.860 1.897 0.307 0.708 0.833 0.583 CA 1.487 14 residues pruned to eliminate duplicates Z: 12 19.893 2.129 0.804 0.774 1.000 0.636 CB 1.226 11 residues pruned to eliminate duplicates Z: 26 22.717 1.997 0.654 0.572 1.000 0.720 CB 1.283 26 residues pruned to eliminate duplicates Z: 9 12.123 1.878 0.396 0.814 1.000 0.750 CA 1.244 9 residues pruned to eliminate duplicates Z: 9 7.102 1.556 0.644 0.718 0.875 0.500 CB 0.921 9 residues pruned to eliminate duplicates Z: 37 42.107 2.298 0.702 0.659 0.917 0.639 CB 1.690 37 residues pruned to eliminate duplicates Z: 7 18.388 1.993 0.722 0.898 1.000 0.667 CB 1.565 7 residues pruned to eliminate duplicates Z: 12 12.767 1.710 0.348 0.869 0.909 0.636 CB 1.342 12 residues pruned to eliminate duplicates Z: 15 18.372 1.975 0.695 0.657 0.857 0.286 CB 1.479 15 residues pruned to eliminate duplicates Z: 17 26.698 2.283 0.902 0.858 0.875 0.375 CB 1.294 17 residues pruned to eliminate duplicates Z: 8 13.949 1.999 0.185 0.849 1.000 0.857 CB 1.649 8 residues pruned to eliminate duplicates Z: 15 7.183 1.789 0.199 0.326 0.786 0.500 CB 1.379 Z: 11 11.658 1.911 0.058 0.816 0.900 0.900 O 1.540 11 residues pruned to eliminate duplicates Z: 6 4.612 1.598 -0.063 0.590 1.000 0.800 CB 1.265 Z: 7 6.849 2.154 0.529 0.304 0.833 0.667 CB 1.267 6 residues pruned to eliminate duplicates Z: 7 6.712 1.417 0.827 0.759 0.833 0.667 CB 1.009 7 residues pruned to eliminate duplicates Z: 12 17.515 2.176 0.634 0.791 0.909 0.727 CB 1.265 12 residues pruned to eliminate duplicates Z: 10 16.096 2.157 0.720 0.498 0.889 0.778 CA 1.630 10 residues pruned to eliminate duplicates Z: 12 11.416 1.903 0.177 0.798 0.818 0.727 CB 1.446 12 residues pruned to eliminate duplicates Z: 11 21.311 1.990 1.366 0.879 0.900 0.800 CB 1.153 11 residues pruned to eliminate duplicates Z: 23 17.880 2.062 0.368 0.483 0.864 0.636 CB 1.591 23 residues pruned to eliminate duplicates Z: 12 17.971 2.154 0.563 0.816 0.909 0.818 CB 1.345 12 residues pruned to eliminate duplicates Z: 6 2.175 1.549 -0.172 0.617 0.800 0.600 CB 0.849 Z: 8 6.022 1.612 0.317 0.770 0.857 0.714 CA 0.986 7 residues pruned to eliminate duplicates Z: 11 12.608 1.840 0.269 0.808 0.900 0.500 CB 1.450 11 residues pruned to eliminate duplicates Z: 13 19.294 2.016 0.701 0.768 1.000 0.583 CB 1.282 12 residues pruned to eliminate duplicates Z: 20 24.935 2.248 0.302 0.848 0.895 0.526 CB 1.621 20 residues pruned to eliminate duplicates Z: 9 9.970 1.918 0.508 0.416 1.000 0.500 CA 1.330 9 residues pruned to eliminate duplicates Z: 12 13.916 1.927 0.590 0.837 0.909 0.909 CB 1.126 12 residues pruned to eliminate duplicates Z: 10 12.179 1.991 0.307 0.816 0.889 0.778 CB 1.334 10 residues pruned to eliminate duplicates Z: 11 19.012 1.824 0.723 0.855 1.000 0.700 CA 1.412 11 residues pruned to eliminate duplicates Z: 6 2.498 1.647 -0.024 0.492 1.000 0.400 CB 0.700 Z: 13 8.990 2.016 0.380 0.590 0.917 0.750 CB 0.933 13 residues pruned to eliminate duplicates Z: 34 36.557 2.171 0.681 0.562 0.970 0.606 CA 1.693 31 residues pruned to eliminate duplicates Z: 18 24.554 2.314 0.240 0.887 0.882 0.706 CB 1.696 18 residues pruned to eliminate duplicates Z: 7 4.041 1.738 -0.205 0.639 0.833 0.833 O 1.257 Z: 39 16.832 1.900 0.634 0.401 0.816 0.553 CB 1.197 35 residues pruned to eliminate duplicates Z: 34 21.563 1.982 0.534 0.482 0.909 0.606 CB 1.384 33 residues pruned to eliminate duplicates Z: 14 8.571 1.831 0.424 0.523 0.846 0.769 CB 1.054 14 residues pruned to eliminate duplicates Z: 15 9.154 1.806 0.345 0.536 0.857 0.714 CB 1.134 15 residues pruned to eliminate duplicates Z: 6 4.315 1.932 -0.024 0.771 1.000 1.000 CB 0.805 6 residues pruned to eliminate duplicates Z: 6 6.835 1.795 0.238 0.536 1.000 0.600 CB 1.328 6 residues pruned to eliminate duplicates Z: 6 2.127 1.889 0.066 0.667 0.800 0.800 CB 0.506 Z: 10 19.191 2.104 0.630 0.748 1.000 0.778 CA 1.495 10 residues pruned to eliminate duplicates Z: 6 7.488 1.414 1.014 0.764 1.000 0.600 CA 0.931 6 residues pruned to eliminate duplicates Z: 6 8.366 1.938 0.301 0.625 1.000 0.800 CB 1.318 6 residues pruned to eliminate duplicates Z: 25 23.490 2.073 0.699 0.490 0.875 0.667 CA 1.570 25 residues pruned to eliminate duplicates Z: 11 17.050 1.842 0.530 0.871 1.000 0.900 CA 1.395 11 residues pruned to eliminate duplicates Z: 8 8.441 1.616 0.847 0.894 1.000 0.857 CB 0.767 Z: 28 32.924 2.243 0.726 0.552 0.852 0.667 CB 1.827 28 residues pruned to eliminate duplicates Z: 11 6.643 1.802 0.096 0.461 0.900 0.400 CB 1.229 12 residues pruned to eliminate duplicates Z: 13 6.224 1.168 0.486 0.635 1.000 0.583 C 0.912 Z: 34 28.575 2.169 0.625 0.471 0.879 0.576 CB 1.653 34 residues pruned to eliminate duplicates Z: 24 35.585 2.361 0.795 0.606 0.913 0.783 CB 1.734 24 residues pruned to eliminate duplicates Z: 6 2.514 1.659 0.157 0.530 0.800 0.800 CB 0.711 Z: 10 8.969 1.853 0.480 0.515 0.889 0.778 CB 1.209 10 residues pruned to eliminate duplicates Z: 9 15.016 2.060 0.573 0.725 1.000 0.750 CA 1.337 9 residues pruned to eliminate duplicates Z: 19 34.932 2.277 0.800 0.918 0.944 0.611 CB 1.501 19 residues pruned to eliminate duplicates Z: 15 12.616 1.958 0.535 0.540 0.929 0.714 CB 1.161 15 residues pruned to eliminate duplicates Z: 8 10.465 1.746 0.451 0.810 1.000 0.857 CB 1.192 8 residues pruned to eliminate duplicates Z: 13 16.709 1.949 0.896 0.753 0.917 0.583 CA 1.136 13 residues pruned to eliminate duplicates Z: 14 10.042 1.934 0.413 0.456 0.846 0.692 CB 1.259 14 residues pruned to eliminate duplicates Z: 16 7.962 1.801 0.206 0.380 0.867 0.533 CB 1.241 16 residues pruned to eliminate duplicates Z: 8 6.132 1.599 0.325 0.875 1.000 0.714 CB 0.796 8 residues pruned to eliminate duplicates Z: 11 14.609 1.908 0.525 0.793 0.900 0.800 CA 1.365 11 residues pruned to eliminate duplicates Z: 11 17.358 1.863 0.676 0.863 0.900 0.800 CA 1.433 11 residues pruned to eliminate duplicates Z: 6 4.909 1.668 -0.152 0.755 1.000 0.800 CB 1.237 6 residues pruned to eliminate duplicates Z: 12 21.130 1.879 0.961 0.898 1.000 0.636 CB 1.236 11 residues pruned to eliminate duplicates Z: 17 21.414 2.210 0.568 0.676 0.812 0.562 CA 1.617 17 residues pruned to eliminate duplicates Z: 12 20.498 2.162 0.753 0.786 0.818 0.455 CB 1.549 12 residues pruned to eliminate duplicates Z: 17 9.914 1.817 0.769 0.463 0.812 0.625 CB 0.985 17 residues pruned to eliminate duplicates Z: 7 6.784 1.696 0.318 0.720 0.833 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 11 4.666 1.561 0.478 0.322 0.700 0.700 O 1.111 7 residues pruned to eliminate duplicates Z: 19 13.989 1.796 0.543 0.632 0.944 0.833 CB 1.112 20 residues pruned to eliminate duplicates Z: 18 4.842 1.549 0.293 0.419 0.765 0.529 CB 0.834 18 residues pruned to eliminate duplicates Z: 15 15.507 1.730 0.649 0.774 0.857 0.714 CA 1.330 15 residues pruned to eliminate duplicates Z: 8 7.051 1.403 0.666 0.686 0.857 0.714 O 1.122 Z: 9 21.191 2.226 0.837 0.843 1.000 0.625 CA 1.364 9 residues pruned to eliminate duplicates Z: 23 11.071 1.881 0.531 0.486 0.727 0.545 CB 1.144 23 residues pruned to eliminate duplicates Z: 13 16.152 1.983 0.513 0.646 0.917 0.583 CB 1.480 13 residues pruned to eliminate duplicates Z: 11 13.536 1.845 0.709 0.427 1.000 0.800 CB 1.465 11 residues pruned to eliminate duplicates Z: 8 7.517 1.624 0.894 0.559 0.857 0.571 CB 1.018 9 residues pruned to eliminate duplicates Z: 7 3.095 1.513 0.622 0.307 0.667 0.333 N 0.957 Z: 17 23.249 2.269 0.714 0.919 0.875 0.375 CB 1.203 17 residues pruned to eliminate duplicates Z: 7 5.549 1.592 0.502 0.445 0.833 0.500 N 1.203 7 residues pruned to eliminate duplicates Z: 8 3.890 1.509 0.154 0.544 0.714 0.571 CA 1.132 8 residues pruned to eliminate duplicates Z: 7 4.813 1.682 0.845 0.357 0.667 0.667 CA 1.108 Z: 18 27.293 2.248 0.623 0.927 0.941 0.765 CB 1.352 18 residues pruned to eliminate duplicates Z: 12 17.509 1.899 0.321 0.789 1.000 0.545 CB 1.632 13 residues pruned to eliminate duplicates Z: 7 7.048 1.731 0.538 0.386 1.000 0.833 CB 1.220 7 residues pruned to eliminate duplicates Z: 12 16.780 1.905 0.998 0.860 0.909 0.727 CB 1.075 12 residues pruned to eliminate duplicates 7 1.016 1.606 -0.026 0.580 0.667 0.333 CB 0.368 ? Z: 13 8.821 1.899 0.696 0.393 0.750 0.583 CB 1.180 13 residues pruned to eliminate duplicates Z: 45 41.479 2.246 0.715 0.613 0.841 0.659 CB 1.734 45 residues pruned to eliminate duplicates Z: 14 14.855 1.888 0.682 0.750 0.846 0.462 CB 1.227 14 residues pruned to eliminate duplicates Z: 8 7.593 1.875 0.311 0.502 0.857 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 7 10.693 1.839 0.325 0.822 1.000 0.667 N 1.354 7 residues pruned to eliminate duplicates Z: 12 6.994 1.634 0.756 0.314 0.636 0.273 C 1.419 Z: 14 11.793 1.996 0.303 0.512 0.846 0.538 CB 1.468 14 residues pruned to eliminate duplicates Z: 11 7.072 1.832 0.096 0.628 0.900 0.700 CB 1.097 11 residues pruned to eliminate duplicates Z: 10 9.300 1.560 0.274 0.785 1.000 0.889 CA 1.215 8 residues pruned to eliminate duplicates Z: 46 43.336 2.218 0.956 0.646 0.889 0.400 CB 1.461 46 residues pruned to eliminate duplicates Z: 8 13.774 1.907 0.327 0.858 1.000 0.429 CB 1.515 8 residues pruned to eliminate duplicates Z: 7 6.389 1.855 0.699 0.529 0.833 0.667 CB 0.965 Z: 16 29.857 2.256 0.828 0.763 0.867 0.667 CA 1.708 16 residues pruned to eliminate duplicates Z: 6 8.104 1.812 0.491 0.458 1.000 0.600 CB 1.401 Z: 12 5.176 1.609 0.225 0.450 0.818 0.364 CB 1.019 8 1.747 1.541 0.219 0.201 0.571 0.143 C 0.877 ? Z: 11 15.162 1.895 0.981 0.534 0.900 0.400 CB 1.373 11 residues pruned to eliminate duplicates Z: 12 6.947 1.767 0.208 0.494 1.000 0.455 CB 0.987 16 residues pruned to eliminate duplicates Z: 19 28.786 2.212 0.767 0.554 0.944 0.722 CA 1.745 19 residues pruned to eliminate duplicates Z: 14 11.569 2.012 0.729 0.569 0.923 0.692 CB 0.935 14 residues pruned to eliminate duplicates Z: 17 12.800 2.072 0.526 0.405 0.812 0.250 CB 1.376 17 residues pruned to eliminate duplicates Z: 12 21.995 1.970 1.073 0.833 1.000 0.818 CB 1.218 12 residues pruned to eliminate duplicates Z: 17 9.043 1.911 0.342 0.551 0.875 0.812 CB 0.959 13 residues pruned to eliminate duplicates Z: 10 8.509 1.591 0.704 0.570 0.889 0.667 CA 1.100 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.817 1.859 0.310 0.447 0.800 0.400 N 1.167 Z: 6 3.773 1.535 0.684 0.358 0.800 0.400 N 0.951 6 residues pruned to eliminate duplicates Z: 12 13.639 1.772 0.214 0.713 1.000 0.636 CB 1.576 18 residues pruned to eliminate duplicates Z: 7 3.578 1.574 0.146 0.411 0.833 0.500 CB 1.066 Z: 6 2.864 1.384 0.859 0.341 0.800 0.600 CA 0.739 5 residues pruned to eliminate duplicates Z: 6 4.182 1.357 0.939 0.494 0.800 0.400 CB 0.893 6 residues pruned to eliminate duplicates Z: 8 8.609 1.801 0.747 0.457 0.857 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 7 13.641 1.918 0.817 0.533 1.000 0.667 CB 1.547 8 residues pruned to eliminate duplicates Z: 12 22.457 2.212 0.800 0.633 0.818 0.364 CA 1.835 12 residues pruned to eliminate duplicates Z: 11 22.464 2.314 0.781 0.674 0.900 0.700 CB 1.631 12 residues pruned to eliminate duplicates Z: 15 19.663 2.020 0.532 0.764 0.857 0.429 CB 1.567 15 residues pruned to eliminate duplicates Z: 46 50.311 2.264 0.768 0.599 0.978 0.556 CB 1.744 46 residues pruned to eliminate duplicates Z: 10 15.747 2.044 1.106 0.707 0.667 0.444 N 1.516 10 residues pruned to eliminate duplicates Z: 12 27.506 2.239 1.061 0.638 0.909 0.545 CB 1.737 12 residues pruned to eliminate duplicates Z: 14 24.189 2.105 0.644 0.761 1.000 0.615 CB 1.537 14 residues pruned to eliminate duplicates Z: 46 45.377 2.300 0.607 0.606 0.911 0.622 CB 1.816 46 residues pruned to eliminate duplicates Z: 47 41.601 2.278 0.587 0.569 0.891 0.609 CA 1.781 48 residues pruned to eliminate duplicates Z: 8 6.006 1.704 0.038 0.734 0.857 0.286 O 1.213 8 residues pruned to eliminate duplicates Z: 45 39.165 2.269 0.773 0.520 0.841 0.500 CB 1.711 45 residues pruned to eliminate duplicates Z: 14 13.386 2.224 0.451 0.470 0.692 0.538 CA 1.713 14 residues pruned to eliminate duplicates Z: 45 39.352 2.240 0.658 0.536 0.909 0.636 CA 1.695 44 residues pruned to eliminate duplicates Z: 6 7.228 1.653 0.980 0.412 1.000 0.600 CA 1.083 6 residues pruned to eliminate duplicates Z: 38 46.088 2.371 0.708 0.593 0.919 0.676 CA 1.863 38 residues pruned to eliminate duplicates Z: 46 46.622 2.277 0.779 0.583 0.889 0.689 CA 1.783 46 residues pruned to eliminate duplicates Z: 9 25.118 2.472 0.942 0.721 0.875 0.625 CA 1.731 9 residues pruned to eliminate duplicates Z: 46 43.512 2.307 0.725 0.537 0.889 0.644 CA 1.768 46 residues pruned to eliminate duplicates Z: 44 40.384 2.239 0.693 0.511 0.930 0.581 CA 1.727 44 residues pruned to eliminate duplicates Z: 25 32.462 2.279 0.747 0.562 0.917 0.667 CB 1.710 25 residues pruned to eliminate duplicates Z: 25 28.104 2.271 0.605 0.505 0.875 0.667 CB 1.791 25 residues pruned to eliminate duplicates Z: 27 27.551 2.207 0.720 0.537 0.808 0.615 CB 1.701 26 residues pruned to eliminate duplicates Z: 21 32.891 2.361 0.733 0.672 0.850 0.600 CA 1.805 21 residues pruned to eliminate duplicates Z: 38 45.958 2.381 0.759 0.572 0.919 0.568 CA 1.831 38 residues pruned to eliminate duplicates Z: 44 40.004 2.221 0.788 0.520 0.907 0.512 CA 1.660 44 residues pruned to eliminate duplicates Z: 28 29.809 2.243 0.677 0.543 0.889 0.630 CA 1.646 28 residues pruned to eliminate duplicates Z: 52 38.596 2.211 0.653 0.534 0.882 0.569 CB 1.622 65 residues pruned to eliminate duplicates Z: 13 26.398 2.321 0.805 0.737 0.917 0.667 CB 1.604 13 residues pruned to eliminate duplicates Z: 25 30.254 2.283 0.730 0.564 0.875 0.583 CB 1.680 25 residues pruned to eliminate duplicates Z: 27 30.247 2.210 0.846 0.515 0.885 0.615 CB 1.619 27 residues pruned to eliminate duplicates Z: 42 40.779 2.304 0.730 0.544 0.854 0.610 CB 1.793 42 residues pruned to eliminate duplicates Z: 40 43.325 2.316 0.843 0.539 0.872 0.538 CB 1.795 40 residues pruned to eliminate duplicates Z: 37 42.121 2.241 0.859 0.524 0.944 0.500 CA 1.743 37 residues pruned to eliminate duplicates Z: 27 29.729 2.205 0.823 0.532 0.846 0.615 CB 1.661 27 residues pruned to eliminate duplicates Z: 25 28.008 2.212 0.766 0.553 0.833 0.458 CB 1.668 25 residues pruned to eliminate duplicates Z: 45 48.803 2.280 0.821 0.601 0.909 0.636 CA 1.770 45 residues pruned to eliminate duplicates 6 1.589 1.695 0.375 0.312 0.800 0.400 CB 0.469 ? Z: 9 4.432 1.984 0.028 0.597 0.625 0.375 CB 1.121 9 residues pruned to eliminate duplicates Z: 20 9.501 1.866 0.310 0.361 0.842 0.526 CB 1.230 17 residues pruned to eliminate duplicates Z: 9 14.450 1.763 0.928 0.604 1.000 0.375 CB 1.361 9 residues pruned to eliminate duplicates Z: 16 9.269 1.788 0.456 0.332 0.867 0.467 CB 1.275 16 residues pruned to eliminate duplicates Z: 13 10.669 1.938 0.545 0.563 0.917 0.250 CB 1.056 13 residues pruned to eliminate duplicates Z: 32 24.678 2.073 0.705 0.522 0.903 0.419 CB 1.359 32 residues pruned to eliminate duplicates Z: 78 45.699 2.205 0.666 0.514 0.896 0.468 CB 1.561 87 residues pruned to eliminate duplicates Z: 8 5.107 1.904 0.703 0.452 0.571 0.143 CB 1.095 8 residues pruned to eliminate duplicates Z: 35 18.259 1.970 0.505 0.471 0.853 0.441 CB 1.275 35 residues pruned to eliminate duplicates Z: 39 22.642 1.993 0.635 0.483 0.868 0.553 CB 1.320 39 residues pruned to eliminate duplicates Z: 55 31.039 2.091 0.665 0.464 0.870 0.500 CB 1.445 55 residues pruned to eliminate duplicates Z: 37 21.902 2.049 0.643 0.456 0.861 0.417 CB 1.317 37 residues pruned to eliminate duplicates Z: 23 20.317 1.964 0.641 0.532 0.955 0.364 CB 1.364 23 residues pruned to eliminate duplicates Z: 24 16.377 2.000 0.755 0.485 0.826 0.522 CB 1.197 24 residues pruned to eliminate duplicates Z: 22 19.672 2.016 0.564 0.526 0.905 0.619 CB 1.467 22 residues pruned to eliminate duplicates Z: 6 4.718 1.629 0.590 0.309 0.800 0.400 CA 1.259 6 residues pruned to eliminate duplicates Z: 22 23.656 1.985 0.794 0.548 0.952 0.476 CB 1.452 22 residues pruned to eliminate duplicates Z: 13 18.309 1.732 0.786 0.682 1.000 0.250 CB 1.446 13 residues pruned to eliminate duplicates Z: 27 17.266 1.838 0.650 0.462 0.885 0.308 CB 1.312 25 residues pruned to eliminate duplicates Z: 11 18.743 1.878 0.590 0.880 1.000 0.600 N 1.438 11 residues pruned to eliminate duplicates Z: 31 24.857 2.067 0.723 0.472 0.900 0.500 CB 1.457 31 residues pruned to eliminate duplicates Z: 20 24.183 2.092 0.677 0.583 0.947 0.789 CB 1.541 20 residues pruned to eliminate duplicates Z: 21 23.300 2.059 0.804 0.536 0.900 0.650 CB 1.504 21 residues pruned to eliminate duplicates Z: 34 25.018 2.025 0.742 0.515 0.879 0.485 CB 1.384 34 residues pruned to eliminate duplicates Z: 49 28.693 1.975 0.649 0.503 0.917 0.521 CB 1.384 50 residues pruned to eliminate duplicates Z: 9 14.110 1.926 0.700 0.736 0.875 0.500 CA 1.409 9 residues pruned to eliminate duplicates Z: 15 12.564 1.956 0.416 0.453 0.857 0.500 CB 1.484 15 residues pruned to eliminate duplicates Z: 15 11.445 1.928 0.508 0.439 0.786 0.643 CB 1.425 15 residues pruned to eliminate duplicates Z: 16 14.194 1.887 0.382 0.497 0.933 0.533 CB 1.509 16 residues pruned to eliminate duplicates Z: 15 15.189 1.925 0.596 0.554 0.857 0.500 CB 1.462 17 residues pruned to eliminate duplicates Z: 7 13.462 1.850 0.540 0.811 1.000 0.667 CA 1.471 7 residues pruned to eliminate duplicates Z: 47 24.585 1.987 0.532 0.483 0.870 0.500 CB 1.393 47 residues pruned to eliminate duplicates Z: 15 15.449 2.014 0.383 0.541 0.929 0.643 CB 1.534 15 residues pruned to eliminate duplicates Z: 15 17.832 2.045 0.397 0.589 1.000 0.500 CB 1.532 14 residues pruned to eliminate duplicates Z: 9 11.790 1.968 0.288 0.535 1.000 0.625 CA 1.589 9 residues pruned to eliminate duplicates Z: 15 14.198 2.017 0.317 0.491 1.000 0.643 CB 1.442 15 residues pruned to eliminate duplicates Z: 16 13.335 1.950 0.398 0.480 1.000 0.467 CB 1.290 16 residues pruned to eliminate duplicates Z: 47 26.269 2.034 0.586 0.466 0.870 0.478 CB 1.429 47 residues pruned to eliminate duplicates Z: 17 10.968 1.840 0.352 0.490 0.875 0.562 CB 1.273 17 residues pruned to eliminate duplicates Z: 16 14.658 1.917 0.399 0.571 0.933 0.533 CB 1.411 15 residues pruned to eliminate duplicates Z: 10 15.426 1.948 0.420 0.816 1.000 0.778 CA 1.413 10 residues pruned to eliminate duplicates Z: 48 57.340 2.386 0.794 0.690 0.957 0.660 CB 1.716 48 residues pruned to eliminate duplicates Z: 47 56.502 2.426 0.693 0.710 0.957 0.696 CB 1.754 47 residues pruned to eliminate duplicates Z: 48 50.234 2.381 0.706 0.680 0.894 0.638 CB 1.711 48 residues pruned to eliminate duplicates Z: 48 53.117 2.389 0.701 0.683 0.936 0.574 CB 1.721 48 residues pruned to eliminate duplicates Z: 48 60.186 2.401 0.825 0.702 0.936 0.702 CB 1.780 48 residues pruned to eliminate duplicates Z: 47 61.569 2.421 0.847 0.722 0.957 0.565 CB 1.737 48 residues pruned to eliminate duplicates Z: 21 30.671 2.306 0.631 0.670 0.950 0.500 CB 1.640 21 residues pruned to eliminate duplicates Z: 48 56.218 2.398 0.736 0.677 0.957 0.660 CB 1.748 48 residues pruned to eliminate duplicates Z: 48 60.353 2.404 0.864 0.698 0.936 0.574 CB 1.752 48 residues pruned to eliminate duplicates Z: 39 65.980 2.466 0.914 0.731 1.000 0.632 CB 1.842 39 residues pruned to eliminate duplicates Z: 13 26.661 2.268 0.820 0.767 0.917 0.417 CB 1.605 13 residues pruned to eliminate duplicates Z: 47 59.959 2.423 0.829 0.686 0.957 0.630 CB 1.759 47 residues pruned to eliminate duplicates Z: 12 40.269 2.486 1.228 0.849 1.000 0.636 CA 1.625 12 residues pruned to eliminate duplicates Z: 48 60.241 2.390 0.803 0.710 0.979 0.660 CB 1.722 48 residues pruned to eliminate duplicates Z: 42 56.919 2.433 0.804 0.679 0.976 0.585 CB 1.761 42 residues pruned to eliminate duplicates Z: 32 35.129 2.224 0.999 0.552 0.871 0.484 CB 1.549 31 residues pruned to eliminate duplicates Z: 15 30.065 2.309 1.109 0.702 0.857 0.643 CA 1.602 15 residues pruned to eliminate duplicates Z: 48 58.200 2.403 0.778 0.686 0.957 0.596 CB 1.750 48 residues pruned to eliminate duplicates Z: 49 56.328 2.382 0.816 0.687 0.938 0.646 CB 1.689 49 residues pruned to eliminate duplicates Z: 40 61.034 2.461 0.818 0.721 1.000 0.692 CB 1.789 40 residues pruned to eliminate duplicates Z: 50 53.774 2.323 0.733 0.673 0.959 0.592 CB 1.696 50 residues pruned to eliminate duplicates Z: 49 52.146 2.324 0.828 0.669 0.938 0.625 CB 1.617 49 residues pruned to eliminate duplicates Z: 48 60.121 2.405 0.827 0.681 0.957 0.617 CB 1.764 48 residues pruned to eliminate duplicates Z: 49 57.668 2.373 0.883 0.694 0.938 0.583 CB 1.665 49 residues pruned to eliminate duplicates Z: 49 56.340 2.369 0.880 0.695 0.917 0.521 CB 1.667 49 residues pruned to eliminate duplicates Z: 47 64.923 2.426 0.905 0.715 0.978 0.543 CB 1.742 47 residues pruned to eliminate duplicates Z: 18 33.737 2.494 0.741 0.895 0.882 0.529 CB 1.531 18 residues pruned to eliminate duplicates Z: 47 62.300 2.428 0.876 0.712 0.957 0.543 CB 1.739 47 residues pruned to eliminate duplicates Z: 48 60.177 2.395 0.844 0.695 0.957 0.553 CB 1.738 48 residues pruned to eliminate duplicates Z: 40 60.717 2.453 0.920 0.718 0.974 0.538 CB 1.740 40 residues pruned to eliminate duplicates Z: 48 61.724 2.382 0.856 0.701 1.000 0.574 CB 1.696 48 residues pruned to eliminate duplicates Z: 48 64.740 2.407 0.960 0.710 0.979 0.553 CB 1.690 48 residues pruned to eliminate duplicates Z: 18 39.159 2.485 0.992 0.853 0.882 0.412 CB 1.607 18 residues pruned to eliminate duplicates Z: 48 62.627 2.403 0.932 0.709 0.957 0.574 CB 1.699 48 residues pruned to eliminate duplicates Z: 48 60.632 2.408 0.945 0.705 0.915 0.617 CB 1.713 48 residues pruned to eliminate duplicates Z: 47 57.864 2.365 0.864 0.711 0.935 0.565 CB 1.710 47 residues pruned to eliminate duplicates Z: 49 57.237 2.376 0.881 0.683 0.938 0.542 CB 1.667 49 residues pruned to eliminate duplicates Z: 48 62.438 2.409 0.905 0.700 0.957 0.638 CB 1.727 48 residues pruned to eliminate duplicates Z: 48 59.122 2.401 0.866 0.692 0.936 0.574 CB 1.724 48 residues pruned to eliminate duplicates Z: 48 56.725 2.369 0.811 0.694 0.957 0.596 CB 1.688 48 residues pruned to eliminate duplicates Z: 48 63.891 2.401 0.942 0.695 0.957 0.596 CB 1.746 48 residues pruned to eliminate duplicates Z: 7 17.208 2.013 0.626 0.873 1.000 0.667 CB 1.563 7 residues pruned to eliminate duplicates Z: 10 17.875 1.796 0.687 0.858 1.000 0.667 CB 1.449 10 residues pruned to eliminate duplicates Z: 14 13.527 1.872 0.493 0.663 0.923 0.615 CB 1.250 14 residues pruned to eliminate duplicates Z: 29 21.110 2.169 0.457 0.479 0.893 0.464 CB 1.445 29 residues pruned to eliminate duplicates Z: 12 14.592 2.007 0.287 0.666 0.909 0.455 CB 1.608 12 residues pruned to eliminate duplicates Z: 12 14.557 1.985 0.352 0.644 0.909 0.636 CB 1.573 12 residues pruned to eliminate duplicates Z: 16 14.051 1.940 0.586 0.523 0.933 0.667 CB 1.235 16 residues pruned to eliminate duplicates Z: 11 18.296 2.024 0.419 0.694 1.000 0.600 CB 1.687 11 residues pruned to eliminate duplicates Z: 21 18.160 2.015 0.634 0.537 0.850 0.450 CB 1.400 21 residues pruned to eliminate duplicates Z: 29 22.323 2.173 0.632 0.539 0.750 0.536 CB 1.527 29 residues pruned to eliminate duplicates Z: 16 8.829 1.868 0.454 0.446 0.667 0.467 CB 1.330 16 residues pruned to eliminate duplicates Z: 13 14.005 1.892 0.323 0.680 0.917 0.500 CB 1.493 13 residues pruned to eliminate duplicates Z: 30 23.514 2.085 0.712 0.491 0.828 0.517 CB 1.491 30 residues pruned to eliminate duplicates Z: 25 21.446 2.055 0.577 0.481 0.875 0.458 CB 1.573 25 residues pruned to eliminate duplicates Z: 34 24.533 2.086 0.670 0.451 0.909 0.485 CB 1.418 34 residues pruned to eliminate duplicates Z: 30 22.948 2.155 0.603 0.473 0.862 0.483 CB 1.470 30 residues pruned to eliminate duplicates Z: 29 22.163 2.157 0.672 0.481 0.786 0.429 CB 1.507 29 residues pruned to eliminate duplicates Z: 35 21.029 2.099 0.575 0.415 0.853 0.471 CB 1.397 35 residues pruned to eliminate duplicates Z: 18 19.771 2.236 0.893 0.455 0.765 0.529 CB 1.551 18 residues pruned to eliminate duplicates Z: 33 20.836 2.069 0.543 0.497 0.812 0.594 CB 1.424 33 residues pruned to eliminate duplicates Z: 31 25.022 2.118 0.673 0.488 0.867 0.500 CB 1.506 31 residues pruned to eliminate duplicates Z: 12 9.754 2.093 0.679 0.503 0.818 0.364 CB 1.020 12 residues pruned to eliminate duplicates Z: 10 15.264 2.211 0.572 0.482 1.000 0.667 CB 1.492 10 residues pruned to eliminate duplicates Z: 11 9.349 2.115 0.424 0.575 0.800 0.500 CB 1.141 11 residues pruned to eliminate duplicates Z: 18 20.803 2.250 0.815 0.582 0.824 0.706 CB 1.387 18 residues pruned to eliminate duplicates Z: 31 21.635 2.130 0.632 0.503 0.767 0.500 CB 1.478 31 residues pruned to eliminate duplicates Z: 30 25.317 2.134 0.698 0.563 0.862 0.586 CB 1.415 30 residues pruned to eliminate duplicates Z: 10 21.121 2.236 0.686 0.652 1.000 0.556 CB 1.621 10 residues pruned to eliminate duplicates Z: 16 14.091 1.947 0.503 0.431 0.933 0.667 CB 1.430 16 residues pruned to eliminate duplicates Z: 21 20.496 2.042 0.775 0.438 0.900 0.600 CB 1.498 21 residues pruned to eliminate duplicates Z: 41 28.339 2.140 0.595 0.448 0.875 0.575 CB 1.582 42 residues pruned to eliminate duplicates Z: 7 4.193 1.495 0.239 0.472 1.000 0.500 CA 0.951 7 residues pruned to eliminate duplicates Z: 10 14.272 2.176 0.603 0.496 1.000 0.556 CA 1.369 10 residues pruned to eliminate duplicates Z: 10 16.019 2.221 0.640 0.537 1.000 0.778 CA 1.413 10 residues pruned to eliminate duplicates Z: 9 16.160 2.307 0.522 0.534 1.000 0.750 CA 1.574 9 residues pruned to eliminate duplicates Z: 11 13.339 2.151 0.545 0.429 0.900 0.600 CB 1.519 11 residues pruned to eliminate duplicates Z: 10 17.343 2.260 0.683 0.508 1.000 0.556 CA 1.508 10 residues pruned to eliminate duplicates Z: 26 22.456 2.031 0.690 0.403 0.920 0.480 CA 1.574 26 residues pruned to eliminate duplicates Z: 10 15.440 2.233 0.873 0.436 0.889 0.556 CB 1.480 10 residues pruned to eliminate duplicates Z: 7 2.154 1.844 0.223 0.495 1.000 0.333 CB 0.392 7 residues pruned to eliminate duplicates Z: 16 13.060 2.178 0.383 0.585 0.733 0.400 CB 1.407 16 residues pruned to eliminate duplicates Z: 11 26.144 2.494 0.687 0.732 0.900 0.200 CB 1.772 12 residues pruned to eliminate duplicates Z: 12 20.980 2.273 0.820 0.746 0.727 0.273 CA 1.688 12 residues pruned to eliminate duplicates Z: 40 25.002 2.063 0.535 0.514 0.897 0.410 CB 1.390 40 residues pruned to eliminate duplicates Z: 45 45.465 2.343 0.640 0.606 0.932 0.614 CB 1.731 45 residues pruned to eliminate duplicates Z: 12 14.822 1.882 0.684 0.749 0.818 0.455 CB 1.379 12 residues pruned to eliminate duplicates Z: 51 34.141 2.186 0.703 0.524 0.840 0.500 CB 1.507 51 residues pruned to eliminate duplicates Z: 38 38.928 2.249 0.783 0.540 0.892 0.568 CB 1.721 38 residues pruned to eliminate duplicates Z: 35 42.295 2.350 0.703 0.542 0.971 0.618 CA 1.793 35 residues pruned to eliminate duplicates Z: 36 49.151 2.345 0.798 0.605 0.971 0.743 CA 1.835 36 residues pruned to eliminate duplicates Z: 32 36.405 2.385 0.709 0.593 0.839 0.516 CB 1.750 32 residues pruned to eliminate duplicates Z: 37 45.488 2.317 0.904 0.576 0.889 0.611 CB 1.797 38 residues pruned to eliminate duplicates Z: 8 11.308 2.054 0.717 0.428 1.000 0.429 CA 1.305 8 residues pruned to eliminate duplicates Z: 47 39.790 2.299 0.583 0.595 0.870 0.587 CB 1.693 47 residues pruned to eliminate duplicates Z: 39 41.596 2.298 0.782 0.555 0.895 0.526 CB 1.745 39 residues pruned to eliminate duplicates Z: 38 39.491 2.214 0.814 0.545 0.919 0.676 CB 1.683 38 residues pruned to eliminate duplicates Z: 50 42.088 2.313 0.665 0.532 0.857 0.592 CB 1.765 50 residues pruned to eliminate duplicates Z: 47 46.469 2.290 0.640 0.593 0.935 0.630 CB 1.785 47 residues pruned to eliminate duplicates Z: 10 21.658 2.313 0.869 0.636 0.889 0.222 CA 1.654 10 residues pruned to eliminate duplicates Z: 50 46.215 2.295 0.708 0.580 0.898 0.592 CB 1.737 50 residues pruned to eliminate duplicates Z: 51 42.332 2.267 0.746 0.556 0.880 0.600 CB 1.628 49 residues pruned to eliminate duplicates Z: 9 25.260 2.367 0.903 0.871 1.000 0.750 CA 1.446 9 residues pruned to eliminate duplicates Z: 25 34.458 2.242 0.787 0.567 0.917 0.667 CB 1.795 23 residues pruned to eliminate duplicates Z: 9 22.316 2.393 0.893 0.883 1.000 0.750 CA 1.259 9 residues pruned to eliminate duplicates Z: 25 41.236 2.355 0.856 0.634 0.917 0.708 CB 1.852 25 residues pruned to eliminate duplicates Z: 26 35.906 2.372 0.617 0.603 0.880 0.560 CB 1.929 26 residues pruned to eliminate duplicates Z: 38 50.109 2.322 0.824 0.621 0.946 0.676 CB 1.835 38 residues pruned to eliminate duplicates Z: 48 46.202 2.283 0.758 0.569 0.936 0.532 CB 1.678 48 residues pruned to eliminate duplicates Z: 32 33.621 2.246 0.754 0.473 0.903 0.484 CA 1.743 32 residues pruned to eliminate duplicates Z: 56 40.246 2.214 0.612 0.523 0.927 0.564 CB 1.603 72 residues pruned to eliminate duplicates Z: 12 19.742 2.093 0.731 0.717 1.000 0.545 CB 1.350 12 residues pruned to eliminate duplicates Z: 23 22.148 2.142 0.537 0.503 0.955 0.636 CB 1.498 23 residues pruned to eliminate duplicates Z: 23 21.278 2.169 0.522 0.505 0.955 0.500 CB 1.432 23 residues pruned to eliminate duplicates Z: 22 22.352 2.186 0.471 0.528 0.952 0.714 CB 1.550 22 residues pruned to eliminate duplicates Z: 22 22.510 2.172 0.491 0.518 0.952 0.571 CB 1.564 22 residues pruned to eliminate duplicates Z: 24 21.037 2.098 0.613 0.455 0.870 0.652 CB 1.562 24 residues pruned to eliminate duplicates Z: 24 19.932 2.071 0.530 0.450 1.000 0.522 CB 1.380 24 residues pruned to eliminate duplicates Z: 61 36.990 2.116 0.733 0.484 0.883 0.650 CB 1.499 61 residues pruned to eliminate duplicates Z: 24 23.130 2.132 0.654 0.453 0.957 0.652 CB 1.501 24 residues pruned to eliminate duplicates Z: 23 22.321 2.164 0.545 0.488 0.955 0.682 CB 1.509 23 residues pruned to eliminate duplicates Z: 23 25.666 2.183 0.722 0.531 0.909 0.682 CB 1.553 23 residues pruned to eliminate duplicates Z: 22 23.388 2.182 0.546 0.474 0.952 0.714 CB 1.631 22 residues pruned to eliminate duplicates Z: 34 28.293 2.076 0.629 0.514 0.939 0.576 CB 1.528 34 residues pruned to eliminate duplicates Z: 24 22.325 2.091 0.605 0.470 0.913 0.652 CA 1.567 24 residues pruned to eliminate duplicates Z: 57 43.599 2.234 0.734 0.514 0.929 0.571 CB 1.598 57 residues pruned to eliminate duplicates Z: 22 25.086 2.212 0.584 0.514 0.952 0.667 CB 1.618 22 residues pruned to eliminate duplicates Z: 23 26.159 2.153 0.616 0.537 0.955 0.682 CB 1.619 23 residues pruned to eliminate duplicates Z: 22 25.573 2.169 0.728 0.500 0.952 0.667 CB 1.563 22 residues pruned to eliminate duplicates Z: 21 21.903 2.151 0.651 0.484 0.850 0.600 CB 1.649 21 residues pruned to eliminate duplicates Z: 58 45.479 2.262 0.643 0.617 0.930 0.614 CB 1.561 58 residues pruned to eliminate duplicates Z: 59 46.183 2.217 0.670 0.607 0.931 0.534 CB 1.589 59 residues pruned to eliminate duplicates Z: 59 45.598 2.243 0.649 0.617 0.931 0.586 CB 1.557 59 residues pruned to eliminate duplicates Z: 33 31.814 2.267 0.477 0.637 0.906 0.531 CB 1.630 33 residues pruned to eliminate duplicates Z: 37 42.832 2.321 0.557 0.683 0.972 0.583 CB 1.717 37 residues pruned to eliminate duplicates Z: 38 42.651 2.294 0.646 0.685 0.946 0.703 CB 1.657 38 residues pruned to eliminate duplicates Z: 38 42.704 2.287 0.618 0.699 0.973 0.568 CB 1.626 38 residues pruned to eliminate duplicates Z: 42 39.872 2.200 0.594 0.687 0.951 0.659 CB 1.573 42 residues pruned to eliminate duplicates Z: 38 42.779 2.320 0.626 0.669 0.973 0.541 CB 1.639 38 residues pruned to eliminate duplicates Z: 40 35.096 2.200 0.561 0.620 0.949 0.487 CB 1.540 40 residues pruned to eliminate duplicates Z: 38 44.706 2.293 0.684 0.683 0.973 0.649 CB 1.654 38 residues pruned to eliminate duplicates Z: 39 42.126 2.289 0.685 0.651 0.947 0.632 CB 1.625 39 residues pruned to eliminate duplicates Z: 39 39.350 2.295 0.608 0.639 0.947 0.579 CB 1.603 39 residues pruned to eliminate duplicates Z: 40 43.594 2.245 0.739 0.623 0.974 0.564 CB 1.634 40 residues pruned to eliminate duplicates Z: 41 34.228 2.229 0.490 0.619 0.925 0.550 CB 1.574 41 residues pruned to eliminate duplicates Z: 35 37.297 2.270 0.626 0.626 0.912 0.676 CB 1.687 35 residues pruned to eliminate duplicates Z: 38 42.284 2.318 0.651 0.657 0.946 0.649 CB 1.659 38 residues pruned to eliminate duplicates Z: 40 42.333 2.259 0.728 0.648 0.949 0.590 CB 1.594 40 residues pruned to eliminate duplicates Z: 39 42.481 2.265 0.800 0.649 0.895 0.632 CB 1.644 39 residues pruned to eliminate duplicates Z: 41 38.459 2.247 0.616 0.614 0.925 0.600 CB 1.625 41 residues pruned to eliminate duplicates Z: 37 44.577 2.309 0.656 0.684 0.972 0.611 CB 1.688 37 residues pruned to eliminate duplicates Z: 33 42.004 2.316 0.688 0.663 0.969 0.562 CB 1.686 33 residues pruned to eliminate duplicates Z: 41 43.838 2.212 0.692 0.723 0.975 0.625 CB 1.553 41 residues pruned to eliminate duplicates Z: 40 43.244 2.269 0.757 0.629 0.949 0.590 CB 1.622 40 residues pruned to eliminate duplicates Z: 39 44.578 2.294 0.742 0.648 0.974 0.711 CB 1.619 39 residues pruned to eliminate duplicates Z: 38 38.869 2.276 0.670 0.689 0.892 0.541 CB 1.586 38 residues pruned to eliminate duplicates Z: 38 47.951 2.323 0.845 0.662 0.973 0.432 CB 1.627 41 residues pruned to eliminate duplicates Z: 18 29.325 2.351 0.474 0.871 0.941 0.235 CB 1.591 18 residues pruned to eliminate duplicates Z: 38 41.993 2.293 0.849 0.675 0.865 0.622 CB 1.603 38 residues pruned to eliminate duplicates Z: 39 48.296 2.281 0.875 0.652 0.974 0.447 CB 1.634 38 residues pruned to eliminate duplicates Z: 19 36.075 2.332 0.708 0.906 0.944 0.389 CB 1.608 19 residues pruned to eliminate duplicates Z: 40 44.014 2.252 0.804 0.645 0.923 0.564 CB 1.642 40 residues pruned to eliminate duplicates Z: 39 44.528 2.281 0.817 0.652 0.921 0.474 CB 1.643 39 residues pruned to eliminate duplicates Z: 39 42.190 2.256 0.793 0.649 0.921 0.526 CB 1.599 39 residues pruned to eliminate duplicates Z: 37 44.928 2.319 0.738 0.665 0.944 0.528 CB 1.689 37 residues pruned to eliminate duplicates Z: 37 48.257 2.337 0.849 0.676 0.944 0.556 CB 1.675 37 residues pruned to eliminate duplicates Z: 40 44.577 2.253 0.871 0.621 0.949 0.564 CB 1.592 40 residues pruned to eliminate duplicates Z: 13 12.413 2.126 0.488 0.456 0.917 0.667 CB 1.293 13 residues pruned to eliminate duplicates Z: 13 9.811 2.035 0.322 0.486 0.917 0.583 CB 1.165 13 residues pruned to eliminate duplicates Z: 14 9.268 2.034 0.240 0.420 0.923 0.769 CB 1.200 14 residues pruned to eliminate duplicates Z: 11 7.614 1.987 0.225 0.349 0.900 0.500 CB 1.295 11 residues pruned to eliminate duplicates Z: 14 10.892 2.068 0.235 0.438 0.923 0.462 CB 1.366 14 residues pruned to eliminate duplicates Z: 11 9.344 2.054 0.266 0.425 0.900 0.500 CB 1.364 11 residues pruned to eliminate duplicates Z: 9 6.408 1.962 0.307 0.371 0.875 0.625 CB 1.159 9 residues pruned to eliminate duplicates Z: 10 7.651 2.054 0.256 0.338 0.889 0.556 CB 1.326 10 residues pruned to eliminate duplicates Z: 14 11.022 1.998 0.404 0.472 0.846 0.615 CB 1.326 14 residues pruned to eliminate duplicates Z: 14 13.771 2.070 0.496 0.514 0.923 0.692 CB 1.317 14 residues pruned to eliminate duplicates Z: 7 7.284 2.034 0.429 0.508 0.833 0.667 CB 1.218 7 residues pruned to eliminate duplicates Z: 37 32.889 2.126 0.915 0.479 0.861 0.472 CB 1.596 37 residues pruned to eliminate duplicates Z: 32 19.746 2.013 0.633 0.421 0.774 0.516 CB 1.513 32 residues pruned to eliminate duplicates Z: 45 40.948 2.276 0.693 0.539 0.909 0.591 CB 1.696 45 residues pruned to eliminate duplicates Z: 49 45.281 2.301 0.699 0.570 0.917 0.604 CB 1.705 49 residues pruned to eliminate duplicates Z: 27 34.764 2.349 0.682 0.581 0.846 0.692 CB 1.887 27 residues pruned to eliminate duplicates Z: 41 45.179 2.280 0.789 0.561 0.975 0.575 CB 1.692 41 residues pruned to eliminate duplicates Z: 32 23.455 2.033 0.752 0.454 0.839 0.581 CB 1.478 32 residues pruned to eliminate duplicates Z: 19 12.348 1.874 0.594 0.456 0.833 0.444 CB 1.223 19 residues pruned to eliminate duplicates Z: 12 11.204 1.975 0.820 0.501 0.818 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 9 9.335 1.892 0.844 0.539 0.750 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 18 17.097 1.930 0.723 0.595 0.882 0.471 CB 1.290 20 residues pruned to eliminate duplicates Z: 13 5.464 1.442 0.439 0.469 0.750 0.500 CA 1.046 13 residues pruned to eliminate duplicates Z: 18 12.234 1.859 0.724 0.420 0.882 0.588 CB 1.140 18 residues pruned to eliminate duplicates Z: 16 7.572 1.851 0.108 0.355 0.933 0.200 CB 1.195 16 residues pruned to eliminate duplicates Z: 11 8.947 1.773 0.583 0.629 0.800 0.400 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 10.026 1.881 0.432 0.678 0.889 0.556 CB 1.184 10 residues pruned to eliminate duplicates Z: 17 15.502 1.957 0.675 0.606 0.875 0.562 CB 1.222 17 residues pruned to eliminate duplicates Z: 18 15.443 1.893 0.541 0.571 0.941 0.471 CB 1.275 18 residues pruned to eliminate duplicates Z: 11 13.233 1.684 0.518 0.779 1.000 0.600 CB 1.279 10 residues pruned to eliminate duplicates Z: 7 10.126 1.710 0.617 0.826 1.000 0.500 CA 1.128 7 residues pruned to eliminate duplicates 391 residues left after pruning, divided into chains as follows: A: 14 B: 8 C: 8 D: 6 E: 11 F: 43 G: 7 H: 95 I: 48 J: 132 K: 19 CC for partial structure against native data = 37.66 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 5 used as input for final density modification = 0.300, Contrast = 0.597, Connect. = 0.768 for dens.mod. cycle 1 = 0.302, Contrast = 0.670, Connect. = 0.787 for dens.mod. cycle 2 = 0.303, Contrast = 0.834, Connect. = 0.816 for dens.mod. cycle 3 = 0.302, Contrast = 0.845, Connect. = 0.817 for dens.mod. cycle 4 = 0.303, Contrast = 0.865, Connect. = 0.818 for dens.mod. cycle 5 = 0.302, Contrast = 0.868, Connect. = 0.819 for dens.mod. cycle 6 = 0.302, Contrast = 0.874, Connect. = 0.820 for dens.mod. cycle 7 = 0.302, Contrast = 0.875, Connect. = 0.821 for dens.mod. cycle 8 = 0.302, Contrast = 0.877, Connect. = 0.821 for dens.mod. cycle 9 = 0.302, Contrast = 0.876, Connect. = 0.822 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 0.734 0.780 0.751 0.703 0.651 0.629 0.590 0.508 0.413 0.395 0.846 0.909 0.898 0.843 0.780 0.742 0.688 0.584 0.469 0.449 N 4041 4069 4002 4184 4052 3954 4274 4000 4162 3626 Estimated mean FOM = 0.617 Pseudo-free CC = 64.49 % Best trace (cycle 5 with CC 37.66%) was saved as ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 5.2 - FFTs and peak-searches 20.2 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 935.3 - Tripeptide search 7014.2 - Chain tracing 0.0 - NCS analysis 35.4 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:40:01 Total time: 8011.71 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 134.22 Used memory is bytes: 23159312