++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:13:12 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: ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.ins Phases from ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.phi Native data from ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.hkl Listing output to ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.lst Phases output to ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.phs Poly-Ala trace output to ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: H 3 2 Allowed origin shift code: 10 28431 Reflections read from file ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.phi 28431 Reflections read from file ./2ozg-2.0-parrot-hancs/2ozg-2.0-parrot-hancs.hkl 28431 Unique data, highest resolution = 2.001 Angstroms Anisotropic scaling: intensities multiplied by -0.000024h^2 -0.000024k^2 +0.000279l^2 +0.000000kl +0.000000hl -0.000024hk 14 Reflections with d > 2.201 and 0 in range 2.201 > d > 2.001 added Density sharpening factor set to 0.75 Fourier grid = 512 x 512 x 18 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|> = 0.717 = 0.300, Contrast = 0.391, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.456, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.543, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.582, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1915 peaks > 0.5 sigma used to seed fragment search Space for about 464 unique residues taking solvent into account 417 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 86 50.690 2.080 0.861 0.529 0.953 0.694 CB 1.448 B: 87 53.416 2.090 0.890 0.528 0.953 0.698 CB 1.488 86 residues pruned to eliminate duplicates C: 14 22.380 2.066 0.638 0.918 1.000 0.846 CB 1.294 D: 10 24.155 2.156 0.795 0.908 1.000 0.778 CB 1.478 E: 18 29.552 1.973 0.848 0.923 0.941 0.765 CB 1.467 F: 18 13.297 1.804 0.525 0.410 0.941 0.647 CA 1.369 G: 18 30.042 2.076 1.039 0.840 0.941 0.824 CB 1.365 18 residues pruned to eliminate duplicates H: 10 8.923 1.804 0.420 0.436 0.889 0.556 CB 1.395 10 residues pruned to eliminate duplicates I: 12 17.827 1.965 0.847 0.901 0.909 0.545 CA 1.163 11 residues pruned to eliminate duplicates J: 18 28.855 1.975 0.816 0.937 1.000 0.882 CB 1.358 18 residues pruned to eliminate duplicates K: 16 12.094 1.787 0.762 0.393 0.867 0.600 CA 1.282 18 residues pruned to eliminate duplicates L: 10 17.870 2.079 0.513 0.912 1.000 0.778 CB 1.342 10 residues pruned to eliminate duplicates M: 13 22.411 2.025 0.794 0.912 0.917 0.833 CB 1.376 N: 9 13.074 1.931 0.744 0.623 0.875 0.625 CA 1.397 O: 17 31.533 2.097 1.005 0.856 1.000 0.625 CB 1.382 17 residues pruned to eliminate duplicates P: 91 49.547 2.063 0.848 0.506 0.944 0.656 CB 1.441 91 residues pruned to eliminate duplicates Q: 88 53.259 2.076 0.856 0.547 0.966 0.724 CB 1.465 88 residues pruned to eliminate duplicates R: 9 16.248 1.796 0.922 0.777 0.875 0.625 C 1.490 9 residues pruned to eliminate duplicates S: 11 20.112 2.081 0.767 0.901 0.900 0.900 CA 1.372 11 residues pruned to eliminate duplicates T: 17 27.497 2.036 0.875 0.880 0.938 0.375 CB 1.391 17 residues pruned to eliminate duplicates U: 54 34.812 2.023 0.927 0.516 0.868 0.604 CB 1.390 24 residues pruned to eliminate duplicates V: 7 8.287 1.996 -0.198 0.855 1.000 0.833 CA 1.560 7 residues pruned to eliminate duplicates W: 14 19.408 1.940 0.642 0.889 0.923 0.538 CA 1.318 14 residues pruned to eliminate duplicates X: 17 12.252 1.899 0.577 0.516 0.688 0.438 CB 1.464 17 residues pruned to eliminate duplicates Y: 16 24.921 2.101 0.599 0.862 0.933 0.800 CB 1.507 16 residues pruned to eliminate duplicates Z: 9 11.049 1.912 0.140 0.822 0.875 0.625 CA 1.549 Z: 12 20.258 2.013 0.980 0.894 0.818 0.364 CB 1.344 12 residues pruned to eliminate duplicates Z: 15 16.063 1.890 0.628 0.517 0.929 0.500 CA 1.477 15 residues pruned to eliminate duplicates Z: 16 23.475 1.920 0.836 0.923 1.000 0.733 CB 1.208 14 residues pruned to eliminate duplicates Z: 9 12.821 1.894 1.127 0.758 0.875 0.750 CB 1.022 9 residues pruned to eliminate duplicates Z: 17 27.095 1.988 1.029 0.808 0.938 0.438 CB 1.369 17 residues pruned to eliminate duplicates Z: 13 16.619 1.874 0.748 0.866 0.833 0.500 CB 1.286 Z: 12 16.667 1.853 0.824 0.870 1.000 0.636 CB 1.085 12 residues pruned to eliminate duplicates Z: 6 2.497 1.658 0.508 0.300 0.600 0.400 CB 0.930 5 residues pruned to eliminate duplicates Z: 17 27.818 2.132 0.743 0.853 0.938 0.625 CB 1.476 17 residues pruned to eliminate duplicates Z: 18 28.134 1.963 0.935 0.897 0.941 0.882 CB 1.367 18 residues pruned to eliminate duplicates Z: 89 48.919 2.052 0.842 0.535 0.955 0.648 CB 1.397 89 residues pruned to eliminate duplicates Z: 10 15.679 1.977 0.553 0.915 1.000 0.889 CA 1.204 10 residues pruned to eliminate duplicates Z: 7 5.516 1.628 0.373 0.434 0.833 0.500 N 1.295 Z: 14 26.967 2.100 0.804 0.903 1.000 0.692 CB 1.407 15 residues pruned to eliminate duplicates Z: 9 9.265 1.792 0.447 0.719 0.750 0.750 N 1.382 9 residues pruned to eliminate duplicates Z: 15 26.807 2.041 0.899 0.878 1.000 0.571 CB 1.341 15 residues pruned to eliminate duplicates Z: 17 29.451 2.104 0.910 0.888 0.938 0.750 CB 1.409 17 residues pruned to eliminate duplicates Z: 18 26.283 1.938 0.795 0.908 0.941 0.765 CB 1.383 18 residues pruned to eliminate duplicates Z: 8 20.773 2.174 0.733 0.882 1.000 0.714 CB 1.508 8 residues pruned to eliminate duplicates Z: 7 6.761 1.613 0.718 0.741 0.833 0.667 CA 0.963 7 residues pruned to eliminate duplicates Z: 9 13.753 1.902 0.398 0.845 1.000 0.875 CA 1.359 9 residues pruned to eliminate duplicates Z: 11 18.053 1.875 1.184 0.827 0.900 0.600 CB 1.168 11 residues pruned to eliminate duplicates Z: 47 29.076 1.963 0.743 0.580 0.891 0.630 CB 1.301 18 residues pruned to eliminate duplicates Z: 17 13.450 1.869 0.601 0.465 0.938 0.688 CB 1.243 17 residues pruned to eliminate duplicates Z: 31 31.214 2.010 0.802 0.591 0.967 0.767 CA 1.492 32 residues pruned to eliminate duplicates Z: 88 50.607 2.078 0.759 0.526 0.966 0.690 CB 1.498 88 residues pruned to eliminate duplicates Z: 39 28.255 2.010 0.722 0.542 0.947 0.632 CB 1.342 39 residues pruned to eliminate duplicates Z: 9 14.523 1.771 0.669 0.869 0.875 0.750 CA 1.450 8 residues pruned to eliminate duplicates Z: 12 19.660 1.978 0.683 0.927 1.000 0.727 CB 1.248 12 residues pruned to eliminate duplicates Z: 18 22.318 1.921 0.579 0.872 0.941 0.941 CA 1.382 18 residues pruned to eliminate duplicates Z: 6 12.695 1.938 0.920 0.778 1.000 0.600 CA 1.194 6 residues pruned to eliminate duplicates Z: 9 11.495 1.928 0.573 0.837 1.000 0.750 CB 1.003 9 residues pruned to eliminate duplicates Z: 9 13.040 1.931 0.316 0.836 1.000 0.625 CA 1.358 9 residues pruned to eliminate duplicates Z: 10 18.758 2.019 1.041 0.909 0.889 0.556 CB 1.211 10 residues pruned to eliminate duplicates Z: 27 28.209 2.057 0.797 0.632 0.962 0.808 CA 1.376 27 residues pruned to eliminate duplicates Z: 11 13.841 1.900 0.419 0.818 0.900 0.800 CA 1.369 Z: 25 13.110 1.881 0.660 0.487 0.792 0.417 CB 1.096 7 residues pruned to eliminate duplicates Z: 10 21.272 2.020 0.840 0.911 1.000 0.667 CB 1.352 10 residues pruned to eliminate duplicates Z: 12 7.171 1.809 0.585 0.312 0.818 0.455 CB 1.134 12 residues pruned to eliminate duplicates Z: 11 16.601 2.031 0.566 0.907 0.900 0.900 CA 1.304 11 residues pruned to eliminate duplicates Z: 62 44.162 2.088 0.834 0.510 0.967 0.639 CB 1.512 61 residues pruned to eliminate duplicates Z: 17 23.755 1.979 0.640 0.817 0.938 0.688 CA 1.482 17 residues pruned to eliminate duplicates Z: 9 7.165 1.741 0.610 0.770 1.000 0.625 CB 0.712 7 residues pruned to eliminate duplicates Z: 59 32.428 1.967 0.755 0.551 0.914 0.603 CB 1.285 60 residues pruned to eliminate duplicates Z: 9 12.241 1.901 0.365 0.875 1.000 0.875 CA 1.213 9 residues pruned to eliminate duplicates Z: 59 41.638 2.044 0.912 0.500 0.948 0.724 CB 1.476 59 residues pruned to eliminate duplicates Z: 17 29.031 1.995 0.945 0.906 0.938 0.500 CB 1.419 17 residues pruned to eliminate duplicates Z: 17 23.516 1.979 0.707 0.841 0.875 0.812 CA 1.483 17 residues pruned to eliminate duplicates Z: 28 13.463 1.897 0.604 0.513 0.852 0.556 CB 0.987 29 residues pruned to eliminate duplicates Z: 6 11.420 1.831 1.192 0.631 0.800 0.800 CB 1.406 6 residues pruned to eliminate duplicates Z: 18 27.201 1.969 0.942 0.892 0.941 0.941 CB 1.317 18 residues pruned to eliminate duplicates Z: 7 9.023 1.768 0.562 0.646 0.833 0.167 N 1.396 7 residues pruned to eliminate duplicates Z: 20 18.055 2.015 0.646 0.715 0.895 0.632 CB 1.149 20 residues pruned to eliminate duplicates Z: 9 10.850 1.738 0.768 0.835 0.875 0.750 CA 1.069 9 residues pruned to eliminate duplicates Z: 15 21.117 1.848 0.928 0.810 1.000 0.500 CB 1.209 15 residues pruned to eliminate duplicates Z: 10 19.250 1.988 0.691 0.901 1.000 0.889 CB 1.362 11 residues pruned to eliminate duplicates Z: 7 8.544 1.403 0.908 0.706 1.000 0.667 CA 1.081 Z: 12 17.333 1.982 0.584 0.929 1.000 0.909 CA 1.165 12 residues pruned to eliminate duplicates Z: 16 13.371 1.916 0.711 0.550 0.867 0.600 CB 1.157 Z: 18 26.454 1.966 0.644 0.922 1.000 0.941 CB 1.396 18 residues pruned to eliminate duplicates Z: 11 17.250 1.923 0.570 0.841 1.000 0.800 CA 1.347 11 residues pruned to eliminate duplicates Z: 90 53.224 2.076 0.833 0.552 0.944 0.652 CB 1.493 90 residues pruned to eliminate duplicates Z: 118 55.278 2.035 0.805 0.535 0.949 0.624 CB 1.417 114 residues pruned to eliminate duplicates Z: 8 11.735 2.004 0.695 0.495 1.000 1.000 CB 1.313 8 residues pruned to eliminate duplicates Z: 8 13.116 1.838 0.983 0.616 0.857 0.714 CA 1.423 Z: 17 30.183 2.014 1.065 0.926 1.000 0.750 CB 1.272 17 residues pruned to eliminate duplicates Z: 11 16.622 1.746 0.948 0.794 0.900 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 8 10.487 2.054 0.266 0.855 1.000 0.571 CB 1.125 8 residues pruned to eliminate duplicates Z: 18 28.910 1.896 1.097 0.922 1.000 0.824 CB 1.240 18 residues pruned to eliminate duplicates Z: 10 14.992 1.740 1.223 0.676 0.889 0.889 CB 1.236 8 residues pruned to eliminate duplicates Z: 81 47.181 2.071 0.826 0.542 0.938 0.700 CB 1.427 81 residues pruned to eliminate duplicates Z: 10 15.000 2.014 0.368 0.878 1.000 0.778 CA 1.317 10 residues pruned to eliminate duplicates Z: 11 20.141 1.896 0.801 0.871 1.000 0.800 CA 1.360 10 residues pruned to eliminate duplicates Z: 14 17.697 1.711 0.626 0.871 1.000 0.615 CB 1.286 14 residues pruned to eliminate duplicates Z: 16 14.306 1.906 0.722 0.515 0.733 0.600 CA 1.512 16 residues pruned to eliminate duplicates Z: 12 20.446 1.957 0.831 0.880 1.000 0.727 CA 1.247 12 residues pruned to eliminate duplicates Z: 12 11.301 1.840 0.495 0.640 0.909 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 8 10.956 1.733 0.789 0.631 0.857 0.714 N 1.378 Z: 10 3.825 1.779 0.175 0.329 0.778 0.444 CB 0.946 10 residues pruned to eliminate duplicates Z: 10 17.723 1.930 0.639 0.885 1.000 0.889 CA 1.349 10 residues pruned to eliminate duplicates Z: 14 19.278 1.963 0.620 0.832 1.000 0.692 CA 1.262 14 residues pruned to eliminate duplicates Z: 13 24.307 2.035 1.008 0.906 0.917 0.667 CB 1.333 13 residues pruned to eliminate duplicates Z: 9 5.530 1.539 0.685 0.278 0.875 0.375 CB 1.107 9 residues pruned to eliminate duplicates Z: 16 23.009 2.058 0.512 0.868 0.933 0.667 CB 1.496 16 residues pruned to eliminate duplicates Z: 41 16.963 1.890 0.596 0.426 0.825 0.575 CB 1.164 41 residues pruned to eliminate duplicates Z: 8 17.250 2.116 1.211 0.886 0.857 0.714 CB 1.173 8 residues pruned to eliminate duplicates Z: 18 32.734 2.106 1.047 0.878 1.000 0.647 CB 1.336 18 residues pruned to eliminate duplicates Z: 49 43.907 2.093 0.915 0.596 0.958 0.688 CB 1.505 49 residues pruned to eliminate duplicates Z: 10 13.645 1.705 1.262 0.543 1.000 0.778 CA 1.131 10 residues pruned to eliminate duplicates Z: 13 20.153 2.021 0.702 0.832 0.917 0.583 CA 1.385 13 residues pruned to eliminate duplicates Z: 14 23.151 2.054 0.569 0.897 1.000 0.769 CB 1.426 14 residues pruned to eliminate duplicates Z: 6 10.448 1.843 0.604 0.785 1.000 0.800 CB 1.230 Z: 86 54.784 2.092 0.878 0.559 0.976 0.671 CB 1.462 86 residues pruned to eliminate duplicates Z: 49 31.424 1.945 0.999 0.526 0.896 0.542 CB 1.270 49 residues pruned to eliminate duplicates Z: 88 48.799 2.079 0.765 0.536 0.943 0.690 CB 1.460 88 residues pruned to eliminate duplicates Z: 15 20.234 1.779 0.981 0.850 1.000 0.571 CB 1.136 15 residues pruned to eliminate duplicates Z: 7 9.237 1.575 0.705 0.727 1.000 0.667 CA 1.144 7 residues pruned to eliminate duplicates Z: 23 11.463 1.830 0.571 0.395 0.818 0.545 CB 1.162 23 residues pruned to eliminate duplicates Z: 12 15.027 1.847 0.748 0.862 0.909 0.909 CB 1.133 12 residues pruned to eliminate duplicates Z: 6 16.358 2.131 0.662 0.757 1.000 0.800 CA 1.643 6 residues pruned to eliminate duplicates Z: 11 14.811 1.909 0.576 0.932 0.900 0.800 CB 1.207 11 residues pruned to eliminate duplicates Z: 56 45.808 2.107 0.863 0.550 0.982 0.655 CB 1.526 56 residues pruned to eliminate duplicates Z: 11 13.999 1.622 1.365 0.507 1.000 0.800 CA 1.146 11 residues pruned to eliminate duplicates Z: 15 19.181 1.821 0.980 0.832 0.929 0.714 CB 1.150 15 residues pruned to eliminate duplicates Z: 14 18.140 1.964 0.636 0.886 1.000 0.769 CA 1.129 14 residues pruned to eliminate duplicates Z: 6 3.665 1.913 0.562 0.408 0.800 0.400 CB 0.756 Z: 10 16.283 1.907 0.775 0.869 0.889 0.889 CA 1.318 10 residues pruned to eliminate duplicates Z: 22 13.666 1.975 0.761 0.500 0.810 0.476 CB 1.059 22 residues pruned to eliminate duplicates Z: 88 55.058 2.072 0.878 0.566 0.966 0.690 CB 1.475 88 residues pruned to eliminate duplicates Z: 16 7.294 1.637 0.465 0.400 0.800 0.533 CA 1.090 16 residues pruned to eliminate duplicates Z: 7 8.169 1.630 0.547 0.715 1.000 0.833 CA 1.088 7 residues pruned to eliminate duplicates Z: 8 10.701 1.861 0.622 0.618 1.000 0.857 CA 1.199 8 residues pruned to eliminate duplicates Z: 7 6.298 1.529 0.857 0.548 0.833 0.667 CB 1.037 Z: 12 8.660 1.774 0.525 0.336 0.909 0.273 CB 1.271 12 residues pruned to eliminate duplicates Z: 12 18.783 1.911 0.742 0.900 1.000 0.818 CB 1.214 12 residues pruned to eliminate duplicates Z: 15 19.029 2.029 0.490 0.872 0.929 0.786 CA 1.320 15 residues pruned to eliminate duplicates Z: 9 3.322 1.814 0.009 0.365 0.750 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 86 56.060 2.111 0.851 0.573 0.965 0.765 CB 1.503 86 residues pruned to eliminate duplicates Z: 86 55.700 2.082 0.906 0.561 0.988 0.706 CB 1.453 86 residues pruned to eliminate duplicates Z: 14 17.280 1.948 0.572 0.869 1.000 0.923 CA 1.143 14 residues pruned to eliminate duplicates Z: 85 52.857 2.105 0.822 0.528 0.988 0.714 CB 1.480 85 residues pruned to eliminate duplicates Z: 18 35.454 2.135 1.074 0.888 1.000 0.824 CB 1.399 18 residues pruned to eliminate duplicates Z: 14 7.718 1.735 0.147 0.492 0.846 0.538 CB 1.281 Z: 19 9.849 1.811 0.454 0.446 0.889 0.556 CB 1.048 11 residues pruned to eliminate duplicates Z: 11 5.921 1.645 0.428 0.421 0.800 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 10 6.161 1.667 0.338 0.400 0.889 0.778 CB 1.151 Z: 26 29.529 1.960 1.172 0.726 0.920 0.640 CB 1.230 26 residues pruned to eliminate duplicates Z: 88 54.489 2.084 0.878 0.560 0.954 0.701 CB 1.476 88 residues pruned to eliminate duplicates Z: 10 14.782 1.741 0.767 0.872 1.000 0.778 CA 1.167 10 residues pruned to eliminate duplicates Z: 79 42.405 1.991 0.723 0.519 0.936 0.692 CB 1.466 79 residues pruned to eliminate duplicates Z: 7 6.281 1.765 0.355 0.495 0.833 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 14 25.197 2.067 0.802 0.860 1.000 0.769 CA 1.380 14 residues pruned to eliminate duplicates Z: 29 20.502 1.912 0.776 0.605 0.893 0.429 CB 1.157 29 residues pruned to eliminate duplicates Z: 11 6.490 1.640 0.424 0.482 0.900 0.600 CB 0.994 10 residues pruned to eliminate duplicates Z: 9 3.485 1.752 0.118 0.380 0.625 0.500 CB 1.143 6 residues pruned to eliminate duplicates Z: 17 30.537 2.111 1.011 0.842 0.938 0.625 CB 1.429 17 residues pruned to eliminate duplicates Z: 13 19.348 1.986 0.697 0.849 0.917 0.667 CB 1.340 13 residues pruned to eliminate duplicates Z: 6 7.978 1.772 1.211 0.493 1.000 0.800 CB 0.917 7 residues pruned to eliminate duplicates Z: 28 16.927 1.904 0.721 0.540 0.815 0.593 CB 1.174 28 residues pruned to eliminate duplicates Z: 8 4.574 1.620 -0.224 0.897 1.000 1.000 CB 0.985 Z: 6 4.418 1.562 0.242 0.561 0.800 0.400 C 1.200 6 1.805 1.386 0.350 0.299 0.800 0.600 CB 0.675 ? Z: 11 19.811 1.855 1.194 0.899 0.900 0.500 CB 1.222 11 residues pruned to eliminate duplicates Z: 49 29.573 1.951 0.706 0.545 0.938 0.604 CB 1.309 49 residues pruned to eliminate duplicates Z: 10 9.730 1.896 0.410 0.505 1.000 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 16 30.016 2.091 1.041 0.860 0.933 0.867 CB 1.431 16 residues pruned to eliminate duplicates Z: 33 16.231 1.892 0.663 0.463 0.844 0.656 CB 1.122 33 residues pruned to eliminate duplicates Z: 8 13.969 1.890 0.744 0.863 0.857 0.857 CB 1.371 8 residues pruned to eliminate duplicates Z: 87 50.838 2.053 0.869 0.546 0.965 0.698 CB 1.415 87 residues pruned to eliminate duplicates Z: 92 48.714 2.034 0.843 0.514 0.934 0.670 CB 1.439 92 residues pruned to eliminate duplicates Z: 15 17.008 1.778 0.683 0.830 1.000 0.929 CB 1.142 15 residues pruned to eliminate duplicates Z: 12 10.438 1.760 0.694 0.534 0.909 0.364 CB 1.123 12 residues pruned to eliminate duplicates Z: 15 21.134 1.937 0.794 0.817 0.857 0.643 CB 1.440 15 residues pruned to eliminate duplicates Z: 88 55.457 2.088 0.877 0.553 0.966 0.736 CB 1.493 88 residues pruned to eliminate duplicates Z: 7 2.535 1.596 0.188 0.416 0.833 0.667 CB 0.715 Z: 9 6.345 1.554 0.109 0.895 1.000 0.875 CB 0.934 8 residues pruned to eliminate duplicates Z: 7 6.973 1.510 0.609 0.561 1.000 0.667 CA 1.104 7 residues pruned to eliminate duplicates Z: 9 5.142 1.630 0.551 0.364 0.625 0.500 N 1.331 Z: 12 23.593 2.096 0.757 0.896 1.000 0.909 CB 1.383 12 residues pruned to eliminate duplicates Z: 9 10.735 1.541 0.924 0.638 0.875 0.750 O 1.286 8 residues pruned to eliminate duplicates Z: 12 13.011 1.840 0.666 0.811 0.909 0.636 CA 1.074 12 residues pruned to eliminate duplicates Z: 12 13.709 1.747 0.639 0.843 0.909 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 10 14.471 1.750 0.871 0.874 0.889 0.778 CA 1.206 10 residues pruned to eliminate duplicates Z: 9 19.936 2.071 0.686 0.893 1.000 0.750 CA 1.449 9 residues pruned to eliminate duplicates Z: 8 11.139 1.924 0.135 0.871 1.000 0.714 CA 1.407 8 residues pruned to eliminate duplicates Z: 14 26.751 2.101 0.840 0.900 1.000 0.846 CA 1.371 14 residues pruned to eliminate duplicates Z: 10 12.626 2.105 0.868 0.415 0.889 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 16 28.588 1.958 1.092 0.902 0.933 0.600 CB 1.378 16 residues pruned to eliminate duplicates Z: 7 2.786 1.442 0.224 0.377 0.833 0.333 CB 0.882 Z: 41 32.869 2.025 0.894 0.551 0.950 0.600 CB 1.358 41 residues pruned to eliminate duplicates Z: 19 27.795 1.917 0.906 0.899 1.000 0.944 CB 1.281 19 residues pruned to eliminate duplicates Z: 64 33.201 2.006 0.636 0.536 0.905 0.635 CB 1.360 90 residues pruned to eliminate duplicates Z: 87 51.266 2.079 0.858 0.528 0.953 0.616 CB 1.461 87 residues pruned to eliminate duplicates Z: 44 27.074 1.917 0.858 0.482 0.953 0.628 CB 1.237 44 residues pruned to eliminate duplicates Z: 6 2.291 1.590 -0.020 0.484 0.800 0.600 CB 0.836 Z: 15 11.372 1.818 0.677 0.467 0.786 0.357 CA 1.312 Z: 22 26.003 1.945 1.051 0.746 0.952 0.333 CB 1.199 22 residues pruned to eliminate duplicates Z: 7 8.174 1.613 0.334 0.710 1.000 0.500 C 1.282 Z: 74 47.868 2.060 0.929 0.523 0.932 0.644 CB 1.479 74 residues pruned to eliminate duplicates Z: 14 22.968 2.027 0.699 0.881 1.000 0.462 CB 1.339 14 residues pruned to eliminate duplicates Z: 87 50.531 2.058 0.823 0.559 0.953 0.733 CB 1.437 87 residues pruned to eliminate duplicates Z: 8 5.231 1.633 0.332 0.430 0.714 0.714 CA 1.369 Z: 20 6.335 1.637 0.569 0.343 0.842 0.474 CB 0.797 6 residues pruned to eliminate duplicates Z: 47 29.402 1.961 0.754 0.468 0.957 0.739 CB 1.361 47 residues pruned to eliminate duplicates Z: 9 4.845 1.543 0.321 0.608 0.875 0.625 CB 0.867 9 residues pruned to eliminate duplicates Z: 6 6.253 1.848 -0.172 0.759 1.000 0.800 CB 1.452 Z: 12 15.655 1.839 0.709 0.852 1.000 0.636 CB 1.111 12 residues pruned to eliminate duplicates Z: 10 13.239 1.884 0.678 0.806 0.889 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 7.512 1.601 0.612 0.904 1.000 0.714 CB 0.784 9 residues pruned to eliminate duplicates Z: 19 24.812 1.893 0.720 0.926 0.944 0.889 CB 1.334 19 residues pruned to eliminate duplicates Z: 14 6.889 1.517 0.787 0.302 0.769 0.538 CB 1.142 7 residues pruned to eliminate duplicates Z: 11 12.332 2.032 0.379 0.525 0.900 0.700 CB 1.509 11 residues pruned to eliminate duplicates Z: 8 3.472 1.618 -0.005 0.212 0.857 0.429 CB 1.336 8 residues pruned to eliminate duplicates Z: 6 11.137 1.984 0.473 0.692 1.000 0.800 CA 1.430 6 residues pruned to eliminate duplicates Z: 8 3.379 1.343 0.538 0.251 0.714 0.571 CB 1.152 8 residues pruned to eliminate duplicates Z: 7 8.089 1.905 0.376 0.793 0.667 0.667 CA 1.462 7 residues pruned to eliminate duplicates 6 0.952 1.158 0.646 0.526 0.800 0.600 CA 0.272 ? Z: 61 36.665 2.018 0.760 0.478 0.933 0.733 CB 1.460 61 residues pruned to eliminate duplicates Z: 17 20.709 2.053 1.011 0.525 1.000 0.500 CB 1.223 17 residues pruned to eliminate duplicates Z: 9 6.188 1.569 -0.040 0.714 1.000 0.625 N 1.196 6 residues pruned to eliminate duplicates Z: 86 57.658 2.098 0.884 0.564 1.000 0.706 CB 1.487 86 residues pruned to eliminate duplicates Z: 10 10.706 1.567 0.498 0.651 1.000 0.778 C 1.321 9 residues pruned to eliminate duplicates Z: 11 6.317 1.656 0.482 0.360 0.800 0.700 CB 1.182 11 residues pruned to eliminate duplicates Z: 6 4.537 1.451 0.090 0.784 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 11 15.619 1.959 0.831 0.504 0.900 0.600 CA 1.524 11 residues pruned to eliminate duplicates Z: 6 2.845 1.377 0.224 0.690 0.800 0.800 CB 0.793 6 residues pruned to eliminate duplicates Z: 7 10.807 1.767 0.711 0.616 1.000 0.667 CA 1.307 7 residues pruned to eliminate duplicates Z: 37 18.916 1.962 0.774 0.440 0.889 0.500 CB 1.084 37 residues pruned to eliminate duplicates Z: 13 12.822 1.877 0.820 0.436 0.833 0.500 CA 1.389 8 residues pruned to eliminate duplicates Z: 10 14.676 1.952 0.841 0.742 0.889 0.667 CA 1.233 10 residues pruned to eliminate duplicates Z: 10 7.688 1.736 0.634 0.787 0.889 0.667 CB 0.790 9 residues pruned to eliminate duplicates Z: 11 15.727 1.936 0.504 0.887 1.000 0.700 CA 1.231 11 residues pruned to eliminate duplicates Z: 6 5.253 1.571 0.620 0.634 0.800 0.800 CB 1.018 6 residues pruned to eliminate duplicates Z: 7 6.527 1.635 -0.007 0.894 1.000 1.000 CB 1.177 7 residues pruned to eliminate duplicates Z: 48 29.174 1.946 0.774 0.575 0.936 0.638 CB 1.225 48 residues pruned to eliminate duplicates Z: 8 6.823 1.629 0.284 0.891 1.000 1.000 CB 0.887 8 residues pruned to eliminate duplicates Z: 6 2.812 1.400 0.680 0.454 0.600 0.400 O 0.934 Z: 14 20.660 1.989 0.956 0.554 0.923 0.615 CA 1.514 16 residues pruned to eliminate duplicates Z: 14 21.256 1.817 1.042 0.829 1.000 0.538 CB 1.196 14 residues pruned to eliminate duplicates Z: 50 37.100 2.053 0.774 0.508 0.980 0.714 CB 1.475 50 residues pruned to eliminate duplicates Z: 7 2.468 1.397 0.241 0.253 1.000 0.333 CB 0.772 Z: 8 14.338 2.050 0.280 0.853 1.000 1.000 CA 1.526 8 residues pruned to eliminate duplicates Z: 8 6.267 1.599 0.162 0.871 1.000 0.857 CB 0.929 8 residues pruned to eliminate duplicates Z: 6 5.857 1.679 0.660 0.671 1.000 0.800 CB 0.803 6 residues pruned to eliminate duplicates Z: 19 24.343 1.929 0.666 0.929 1.000 0.944 CB 1.249 19 residues pruned to eliminate duplicates Z: 11 6.360 1.604 0.369 0.485 0.900 0.500 CB 1.033 11 residues pruned to eliminate duplicates Z: 9 12.583 1.987 0.774 0.464 0.875 0.750 CA 1.496 9 residues pruned to eliminate duplicates Z: 13 22.536 2.011 0.799 0.911 1.000 0.667 CB 1.275 13 residues pruned to eliminate duplicates Z: 8 10.566 1.744 0.697 0.585 1.000 0.857 CB 1.243 8 residues pruned to eliminate duplicates Z: 16 23.584 2.009 1.118 0.871 0.933 0.400 CB 1.119 16 residues pruned to eliminate duplicates Z: 8 10.080 1.819 0.404 0.848 1.000 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 16 10.100 1.883 0.523 0.473 0.867 0.600 CB 1.078 16 residues pruned to eliminate duplicates 6 1.615 1.475 0.005 0.325 0.800 0.600 CB 0.738 ? Z: 16 9.475 1.785 0.468 0.502 0.867 0.467 CB 1.075 16 residues pruned to eliminate duplicates Z: 6 2.683 1.688 0.030 0.297 0.800 0.600 CB 1.083 Z: 14 9.680 1.767 0.408 0.628 0.769 0.692 CB 1.244 14 residues pruned to eliminate duplicates Z: 9 4.455 1.362 0.689 0.394 0.750 0.500 CA 1.022 9 residues pruned to eliminate duplicates Z: 9 7.805 1.756 0.593 0.723 1.000 0.750 CB 0.806 9 residues pruned to eliminate duplicates Z: 9 2.737 1.350 0.056 0.478 0.875 0.625 CB 0.793 Z: 6 6.599 1.900 0.098 0.635 1.000 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 9 5.100 1.617 0.540 0.468 0.875 0.500 CB 0.855 7 residues pruned to eliminate duplicates Z: 85 42.019 2.003 0.743 0.481 0.952 0.583 CB 1.405 85 residues pruned to eliminate duplicates Z: 28 18.164 1.947 0.745 0.536 0.852 0.556 CB 1.166 28 residues pruned to eliminate duplicates Z: 35 18.815 1.879 0.665 0.489 0.853 0.676 CB 1.222 35 residues pruned to eliminate duplicates Z: 7 2.627 1.592 -0.003 0.337 0.833 0.667 CB 0.968 7 residues pruned to eliminate duplicates Z: 7 4.395 1.360 0.469 0.492 0.833 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 25 17.341 1.929 0.631 0.586 0.917 0.542 CB 1.130 25 residues pruned to eliminate duplicates Z: 11 4.098 1.580 0.696 0.224 0.600 0.200 CB 1.112 Z: 44 39.217 2.101 0.841 0.659 0.953 0.698 CB 1.399 50 residues pruned to eliminate duplicates Z: 10 6.025 1.528 0.423 0.547 0.889 0.667 CB 0.992 10 residues pruned to eliminate duplicates Z: 6 4.901 1.472 0.588 0.680 1.000 0.800 CB 0.795 6 residues pruned to eliminate duplicates Z: 24 23.099 1.869 0.915 0.592 0.870 0.565 CA 1.417 24 residues pruned to eliminate duplicates Z: 9 3.942 1.578 0.264 0.355 0.875 0.375 CB 0.935 Z: 48 31.638 2.051 0.658 0.495 0.979 0.766 CB 1.393 48 residues pruned to eliminate duplicates Z: 6 3.652 1.604 0.320 0.330 0.800 0.600 CB 1.162 Z: 7 3.132 1.296 0.890 0.437 0.667 0.500 CB 0.836 Z: 17 24.450 2.026 0.732 0.855 1.000 0.562 CB 1.286 17 residues pruned to eliminate duplicates Z: 7 2.627 1.340 0.565 0.363 0.667 0.333 N 0.888 Z: 6 2.470 1.290 0.924 0.294 0.800 0.600 N 0.700 Z: 27 18.155 1.905 0.803 0.505 0.846 0.615 CB 1.219 27 residues pruned to eliminate duplicates Z: 55 47.737 2.136 0.952 0.541 0.963 0.741 CB 1.555 55 residues pruned to eliminate duplicates Z: 89 52.152 2.060 0.856 0.543 0.955 0.670 CB 1.461 89 residues pruned to eliminate duplicates Z: 8 6.357 1.396 0.918 0.607 0.857 0.714 CB 0.946 9 residues pruned to eliminate duplicates Z: 10 4.646 1.642 0.243 0.314 0.778 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 16 16.170 1.898 0.852 0.607 0.867 0.533 CB 1.239 16 residues pruned to eliminate duplicates Z: 6 2.917 1.221 0.172 0.694 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 27 27.243 2.020 0.896 0.570 0.885 0.538 CA 1.473 27 residues pruned to eliminate duplicates 350 residues left after pruning, divided into chains as follows: A: 11 B: 20 C: 152 D: 12 E: 10 F: 9 G: 16 H: 10 I: 7 J: 24 K: 54 L: 25 CC for partial structure against native data = 40.39 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.397, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.462, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1912 peaks > 0.5 sigma used to seed fragment search Space for about 464 unique residues taking solvent into account 432 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 86 55.082 2.197 0.738 0.532 0.976 0.706 CB 1.553 B: 15 24.978 2.136 0.668 0.912 0.857 0.571 CB 1.549 C: 10 22.847 2.146 0.801 0.916 1.000 0.889 CB 1.392 10 residues pruned to eliminate duplicates D: 12 19.868 2.022 0.851 0.900 0.818 0.545 CB 1.398 E: 18 29.906 2.099 0.625 0.874 1.000 0.706 CB 1.547 18 residues pruned to eliminate duplicates F: 15 35.175 2.240 0.864 0.904 0.929 0.571 CB 1.727 15 residues pruned to eliminate duplicates G: 22 20.236 2.024 0.578 0.662 0.905 0.619 CB 1.316 21 residues pruned to eliminate duplicates H: 16 31.288 2.147 0.789 0.878 1.000 0.733 CB 1.526 16 residues pruned to eliminate duplicates I: 28 28.427 2.126 0.523 0.653 0.963 0.815 CA 1.522 28 residues pruned to eliminate duplicates J: 11 25.230 2.156 0.741 0.938 1.000 0.700 CB 1.479 12 residues pruned to eliminate duplicates K: 17 30.554 2.141 0.773 0.891 0.938 0.688 CA 1.543 17 residues pruned to eliminate duplicates L: 39 26.163 2.016 0.448 0.561 0.947 0.684 CB 1.447 39 residues pruned to eliminate duplicates M: 12 19.269 2.018 0.718 0.818 0.909 0.727 CB 1.398 12 residues pruned to eliminate duplicates N: 11 19.888 2.067 0.803 0.903 0.900 0.800 CB 1.336 11 residues pruned to eliminate duplicates O: 17 28.079 2.071 0.633 0.912 1.000 0.750 CB 1.470 P: 37 21.056 2.026 0.674 0.493 0.889 0.556 CB 1.171 Q: 19 29.871 2.118 0.564 0.883 1.000 0.778 CB 1.537 19 residues pruned to eliminate duplicates R: 6 7.300 1.795 0.384 0.352 1.000 0.600 O 1.542 S: 15 19.450 1.863 0.721 0.881 1.000 0.857 CA 1.174 T: 87 58.746 2.209 0.784 0.550 0.965 0.686 CB 1.586 87 residues pruned to eliminate duplicates U: 9 13.354 1.917 0.220 0.902 1.000 1.000 CA 1.439 V: 96 47.215 2.128 0.624 0.513 0.905 0.684 CB 1.528 96 residues pruned to eliminate duplicates W: 18 29.290 1.982 0.841 0.892 1.000 0.412 CB 1.398 18 residues pruned to eliminate duplicates X: 11 19.021 1.973 0.680 0.910 1.000 0.900 CB 1.288 11 residues pruned to eliminate duplicates Y: 79 54.843 2.194 0.787 0.565 0.936 0.641 CB 1.590 79 residues pruned to eliminate duplicates Z: 7 16.245 2.079 0.463 0.876 1.000 0.833 CA 1.584 7 residues pruned to eliminate duplicates Z: 100 54.689 2.165 0.684 0.530 0.949 0.596 CB 1.543 99 residues pruned to eliminate duplicates Z: 14 23.977 2.174 0.705 0.923 0.923 0.923 CB 1.366 15 residues pruned to eliminate duplicates Z: 8 15.643 1.994 0.593 0.790 1.000 0.429 CA 1.444 8 residues pruned to eliminate duplicates Z: 14 20.555 2.069 0.355 0.928 1.000 0.846 CB 1.424 14 residues pruned to eliminate duplicates Z: 10 16.325 1.835 0.599 0.877 1.000 0.889 CA 1.347 8 residues pruned to eliminate duplicates Z: 14 19.865 1.809 0.853 0.891 0.923 0.692 CA 1.280 14 residues pruned to eliminate duplicates Z: 73 45.636 2.145 0.673 0.495 0.917 0.653 CB 1.642 60 residues pruned to eliminate duplicates Z: 16 23.966 1.966 1.056 0.812 0.933 0.467 CB 1.250 Z: 72 50.758 2.187 0.763 0.491 0.944 0.634 CB 1.671 72 residues pruned to eliminate duplicates Z: 15 17.672 2.079 0.387 0.822 0.929 0.714 CB 1.335 15 residues pruned to eliminate duplicates Z: 15 23.184 1.955 0.942 0.847 1.000 0.571 CB 1.211 15 residues pruned to eliminate duplicates Z: 11 13.669 1.780 0.188 0.856 1.000 0.700 N 1.508 11 residues pruned to eliminate duplicates Z: 14 21.758 2.041 0.655 0.903 0.923 0.846 CA 1.379 15 residues pruned to eliminate duplicates Z: 27 23.301 2.041 0.718 0.550 0.846 0.577 CB 1.466 14 residues pruned to eliminate duplicates Z: 13 22.497 1.881 1.029 0.882 1.000 0.667 CA 1.231 13 residues pruned to eliminate duplicates Z: 13 31.340 2.108 1.064 0.900 1.000 0.667 CB 1.486 22 residues pruned to eliminate duplicates Z: 17 28.555 2.077 0.633 0.943 1.000 1.000 CB 1.458 17 residues pruned to eliminate duplicates Z: 6 8.093 1.729 0.354 0.606 1.000 0.200 N 1.398 Z: 12 16.264 1.958 0.438 0.806 1.000 0.909 CB 1.333 Z: 13 27.672 2.141 0.801 0.867 1.000 0.500 CA 1.515 13 residues pruned to eliminate duplicates Z: 7 5.341 1.616 0.291 0.599 0.833 0.333 N 1.141 Z: 18 24.607 2.131 0.481 0.844 0.941 0.765 CB 1.495 18 residues pruned to eliminate duplicates Z: 99 54.520 2.171 0.675 0.524 0.939 0.633 CB 1.576 99 residues pruned to eliminate duplicates Z: 19 28.327 2.102 0.493 0.898 1.000 0.833 CA 1.522 19 residues pruned to eliminate duplicates Z: 45 27.987 2.054 0.503 0.531 0.886 0.636 CA 1.495 24 residues pruned to eliminate duplicates Z: 18 30.762 2.029 0.892 0.893 1.000 0.765 CB 1.396 18 residues pruned to eliminate duplicates Z: 12 27.385 2.129 0.887 0.920 1.000 0.818 CB 1.447 12 residues pruned to eliminate duplicates Z: 14 25.935 1.908 1.225 0.871 0.923 0.538 CB 1.338 16 residues pruned to eliminate duplicates Z: 8 15.131 1.917 0.847 0.828 1.000 0.857 CB 1.216 8 residues pruned to eliminate duplicates Z: 87 59.885 2.208 0.816 0.546 0.988 0.721 CB 1.557 100 residues pruned to eliminate duplicates Z: 20 26.032 2.062 0.646 0.863 0.842 0.737 CA 1.533 20 residues pruned to eliminate duplicates Z: 14 35.179 2.190 0.903 0.930 1.000 0.846 CB 1.637 14 residues pruned to eliminate duplicates Z: 14 20.591 2.035 0.712 0.571 1.000 0.769 CB 1.531 7 residues pruned to eliminate duplicates Z: 18 30.477 2.029 0.784 0.910 1.000 0.882 CB 1.448 18 residues pruned to eliminate duplicates Z: 15 28.940 2.115 0.870 0.878 0.929 0.786 CA 1.528 15 residues pruned to eliminate duplicates Z: 10 11.247 1.913 0.833 0.511 0.778 0.444 CA 1.360 10 residues pruned to eliminate duplicates Z: 14 23.553 2.038 0.783 0.845 1.000 0.846 CA 1.336 14 residues pruned to eliminate duplicates Z: 12 12.808 1.927 0.612 0.353 0.909 0.636 CA 1.604 13 residues pruned to eliminate duplicates Z: 9 12.031 1.961 0.207 0.887 1.000 0.625 CB 1.295 9 residues pruned to eliminate duplicates Z: 14 20.495 2.071 0.601 0.866 0.923 0.692 CA 1.360 14 residues pruned to eliminate duplicates Z: 9 13.703 2.020 0.159 0.826 1.000 0.875 CA 1.560 9 residues pruned to eliminate duplicates Z: 61 45.982 2.154 0.746 0.545 0.933 0.583 CB 1.618 49 residues pruned to eliminate duplicates Z: 7 15.593 2.137 0.463 0.798 1.000 0.333 CB 1.569 7 residues pruned to eliminate duplicates Z: 12 21.182 2.038 0.613 0.915 1.000 0.818 CA 1.373 12 residues pruned to eliminate duplicates Z: 17 15.584 1.834 0.847 0.531 0.875 0.625 CB 1.275 Z: 17 29.291 2.057 0.625 0.955 1.000 1.000 CB 1.505 17 residues pruned to eliminate duplicates Z: 13 21.422 2.039 0.570 0.911 1.000 0.833 CA 1.369 13 residues pruned to eliminate duplicates Z: 87 55.778 2.203 0.738 0.540 0.965 0.709 CB 1.565 87 residues pruned to eliminate duplicates Z: 16 25.960 1.933 1.105 0.822 0.933 0.400 CB 1.335 14 residues pruned to eliminate duplicates Z: 73 47.737 2.179 0.713 0.489 0.944 0.639 CB 1.613 73 residues pruned to eliminate duplicates Z: 14 15.286 1.980 0.691 0.550 0.846 0.462 CB 1.425 14 residues pruned to eliminate duplicates Z: 14 15.530 1.956 0.953 0.532 0.769 0.615 CB 1.421 14 residues pruned to eliminate duplicates Z: 15 27.300 2.081 0.876 0.930 0.929 0.643 CB 1.408 14 residues pruned to eliminate duplicates Z: 11 12.371 1.746 0.792 0.493 1.000 0.700 CA 1.259 11 residues pruned to eliminate duplicates Z: 17 30.260 2.219 0.588 0.904 0.938 0.875 CA 1.631 17 residues pruned to eliminate duplicates Z: 18 30.876 2.025 0.867 0.923 1.000 0.824 CB 1.393 18 residues pruned to eliminate duplicates Z: 8 17.264 2.186 0.489 0.885 1.000 1.000 CA 1.447 8 residues pruned to eliminate duplicates Z: 14 22.560 2.154 0.448 0.907 1.000 0.769 CB 1.426 15 residues pruned to eliminate duplicates Z: 7 15.858 2.154 0.480 0.797 1.000 0.833 CB 1.566 7 residues pruned to eliminate duplicates Z: 6 8.376 1.955 0.406 0.654 1.000 0.800 CA 1.181 6 residues pruned to eliminate duplicates Z: 13 18.195 1.916 0.596 0.890 0.917 0.500 CA 1.348 13 residues pruned to eliminate duplicates Z: 9 6.289 1.846 0.217 0.738 0.625 0.500 CA 1.279 9 residues pruned to eliminate duplicates Z: 11 29.532 2.140 0.981 0.927 1.000 0.900 CB 1.544 11 residues pruned to eliminate duplicates Z: 9 12.092 1.958 0.473 0.901 0.875 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 13 10.517 1.866 0.337 0.507 1.000 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 11 7.867 1.551 0.636 0.456 0.800 0.700 N 1.281 Z: 18 18.403 1.826 0.705 0.852 0.824 0.706 CB 1.288 18 residues pruned to eliminate duplicates Z: 15 22.874 1.932 0.807 0.877 1.000 0.714 CB 1.272 15 residues pruned to eliminate duplicates Z: 39 31.395 2.092 0.595 0.547 0.947 0.737 CB 1.540 39 residues pruned to eliminate duplicates Z: 10 19.309 2.110 0.717 0.904 0.889 0.778 CA 1.424 10 residues pruned to eliminate duplicates Z: 24 19.877 2.055 0.693 0.555 0.826 0.565 CB 1.367 24 residues pruned to eliminate duplicates Z: 13 18.348 2.071 0.744 0.630 0.833 0.583 CA 1.557 13 residues pruned to eliminate duplicates Z: 12 12.926 2.041 0.418 0.503 1.000 0.545 CB 1.343 12 residues pruned to eliminate duplicates Z: 57 42.619 2.174 0.755 0.502 0.946 0.661 CB 1.574 57 residues pruned to eliminate duplicates Z: 21 21.534 2.102 0.634 0.722 0.900 0.750 CB 1.274 21 residues pruned to eliminate duplicates Z: 15 27.158 2.085 0.811 0.923 0.929 0.357 CB 1.454 15 residues pruned to eliminate duplicates Z: 10 12.090 1.703 0.466 0.631 1.000 0.667 O 1.427 11 residues pruned to eliminate duplicates Z: 18 27.597 1.959 0.795 0.895 0.941 0.941 CB 1.450 18 residues pruned to eliminate duplicates Z: 87 56.250 2.185 0.785 0.563 0.953 0.698 CB 1.535 87 residues pruned to eliminate duplicates Z: 7 4.513 1.615 0.030 0.714 0.833 0.667 CA 1.095 7 residues pruned to eliminate duplicates Z: 73 35.833 2.091 0.691 0.443 0.944 0.667 CB 1.341 84 residues pruned to eliminate duplicates Z: 13 17.669 1.861 0.756 0.913 0.917 0.833 CA 1.205 13 residues pruned to eliminate duplicates Z: 88 52.089 2.159 0.672 0.547 0.954 0.724 CB 1.549 88 residues pruned to eliminate duplicates Z: 15 25.960 1.939 1.287 0.848 1.000 0.571 CB 1.161 15 residues pruned to eliminate duplicates Z: 88 55.786 2.191 0.731 0.537 0.966 0.644 CB 1.575 88 residues pruned to eliminate duplicates Z: 11 14.253 1.970 0.450 0.802 1.000 0.700 CB 1.212 11 residues pruned to eliminate duplicates Z: 86 55.339 2.159 0.753 0.547 0.953 0.694 CB 1.589 86 residues pruned to eliminate duplicates Z: 11 14.561 1.749 0.587 0.828 0.900 0.600 CA 1.388 Z: 18 28.764 2.126 0.809 0.864 0.941 0.647 CB 1.413 18 residues pruned to eliminate duplicates Z: 9 9.176 1.837 0.525 0.511 0.875 0.750 CA 1.308 10 residues pruned to eliminate duplicates Z: 10 16.793 2.025 0.653 0.888 1.000 0.778 CB 1.204 11 residues pruned to eliminate duplicates Z: 7 7.976 1.993 -0.059 0.859 0.833 0.667 CA 1.532 7 residues pruned to eliminate duplicates Z: 11 15.166 1.939 0.413 0.784 1.000 0.900 CA 1.362 11 residues pruned to eliminate duplicates Z: 80 54.854 2.192 0.694 0.554 0.962 0.722 CB 1.639 80 residues pruned to eliminate duplicates Z: 23 15.050 2.024 0.597 0.502 0.818 0.545 CB 1.212 23 residues pruned to eliminate duplicates Z: 96 59.980 2.190 0.775 0.529 0.989 0.695 CB 1.555 92 residues pruned to eliminate duplicates Z: 14 24.377 2.076 0.812 0.918 0.923 0.846 CA 1.373 14 residues pruned to eliminate duplicates Z: 7 5.139 1.702 0.070 0.706 0.833 0.667 CB 1.146 Z: 19 16.109 1.872 0.542 0.530 0.833 0.500 CA 1.532 22 residues pruned to eliminate duplicates Z: 8 15.525 2.192 0.675 0.861 0.857 0.714 CA 1.371 8 residues pruned to eliminate duplicates Z: 30 20.154 2.032 0.774 0.504 0.897 0.517 CB 1.154 30 residues pruned to eliminate duplicates Z: 12 7.869 1.749 0.292 0.529 0.909 0.545 CB 1.122 12 residues pruned to eliminate duplicates Z: 87 52.976 2.169 0.716 0.545 0.942 0.674 CB 1.558 87 residues pruned to eliminate duplicates Z: 21 22.948 1.950 0.474 0.849 0.950 0.800 CA 1.393 21 residues pruned to eliminate duplicates Z: 9 18.605 1.886 0.927 0.866 1.000 0.500 CA 1.324 9 residues pruned to eliminate duplicates Z: 73 34.905 2.031 0.605 0.541 0.917 0.542 CB 1.323 63 residues pruned to eliminate duplicates Z: 17 33.881 2.205 0.717 0.893 1.000 0.750 CB 1.605 17 residues pruned to eliminate duplicates Z: 13 5.356 1.816 0.328 0.272 0.750 0.417 CB 1.107 4 residues pruned to eliminate duplicates Z: 8 9.744 2.003 0.304 0.792 0.857 0.714 CA 1.273 8 residues pruned to eliminate duplicates Z: 9 7.821 1.755 0.253 0.925 1.000 1.000 CB 0.883 9 residues pruned to eliminate duplicates Z: 29 19.442 1.986 0.754 0.484 0.893 0.500 CB 1.200 29 residues pruned to eliminate duplicates Z: 11 14.508 1.967 0.527 0.858 0.900 0.400 CB 1.250 11 residues pruned to eliminate duplicates Z: 15 19.797 1.875 0.760 0.886 0.929 0.929 CA 1.246 15 residues pruned to eliminate duplicates Z: 24 17.048 2.053 0.596 0.466 0.826 0.478 CB 1.359 24 residues pruned to eliminate duplicates Z: 88 55.342 2.186 0.685 0.550 0.977 0.713 CB 1.570 88 residues pruned to eliminate duplicates Z: 10 12.359 1.987 0.268 0.911 1.000 0.889 CB 1.158 10 residues pruned to eliminate duplicates Z: 14 15.947 2.164 0.059 0.905 0.923 0.846 CB 1.488 14 residues pruned to eliminate duplicates Z: 15 18.565 2.060 0.390 0.914 0.929 0.929 CB 1.320 15 residues pruned to eliminate duplicates Z: 15 24.344 2.106 0.561 0.905 0.929 0.786 CA 1.517 15 residues pruned to eliminate duplicates Z: 22 11.594 1.945 0.461 0.481 0.810 0.476 CB 1.121 13 residues pruned to eliminate duplicates Z: 48 44.377 2.200 0.793 0.562 0.979 0.638 CB 1.579 48 residues pruned to eliminate duplicates Z: 15 17.070 1.975 0.724 0.552 0.929 0.929 CA 1.372 12 residues pruned to eliminate duplicates Z: 12 10.500 1.986 0.297 0.619 0.818 0.455 CA 1.343 12 residues pruned to eliminate duplicates Z: 11 21.373 2.016 0.857 0.859 1.000 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 29 16.519 1.867 0.477 0.439 0.893 0.536 CB 1.350 23 residues pruned to eliminate duplicates Z: 20 12.445 1.929 0.662 0.431 0.842 0.579 CB 1.136 20 residues pruned to eliminate duplicates Z: 102 54.689 2.145 0.767 0.521 0.911 0.663 CB 1.543 102 residues pruned to eliminate duplicates Z: 14 18.099 2.105 0.160 0.894 1.000 0.923 CB 1.475 14 residues pruned to eliminate duplicates Z: 8 5.506 1.778 -0.279 0.659 1.000 0.714 N 1.400 6 residues pruned to eliminate duplicates Z: 89 51.118 2.148 0.738 0.515 0.932 0.614 CB 1.543 89 residues pruned to eliminate duplicates Z: 30 35.669 2.181 0.705 0.674 0.966 0.690 CA 1.572 30 residues pruned to eliminate duplicates Z: 20 18.334 2.108 0.462 0.677 0.895 0.579 CB 1.296 23 residues pruned to eliminate duplicates Z: 18 31.372 2.174 0.668 0.868 1.000 0.765 CB 1.535 18 residues pruned to eliminate duplicates Z: 10 20.694 2.146 0.760 0.921 0.889 0.778 CA 1.446 10 residues pruned to eliminate duplicates Z: 10 18.386 1.988 0.814 0.877 1.000 0.889 CB 1.234 10 residues pruned to eliminate duplicates Z: 18 15.591 1.904 0.565 0.488 0.882 0.588 CB 1.456 18 residues pruned to eliminate duplicates Z: 8 10.986 1.696 0.854 0.670 0.857 0.714 N 1.317 Z: 11 17.153 1.970 0.564 0.848 1.000 0.700 CA 1.306 11 residues pruned to eliminate duplicates Z: 11 10.765 1.792 0.629 0.586 0.800 0.800 CB 1.342 11 residues pruned to eliminate duplicates Z: 14 21.733 2.051 0.553 0.867 1.000 0.846 CA 1.385 14 residues pruned to eliminate duplicates Z: 22 19.508 2.026 0.568 0.548 0.905 0.714 CB 1.413 19 residues pruned to eliminate duplicates Z: 10 10.363 1.934 0.286 0.831 0.889 0.778 CB 1.173 10 residues pruned to eliminate duplicates Z: 42 41.463 2.172 0.794 0.576 0.951 0.683 CB 1.624 42 residues pruned to eliminate duplicates Z: 15 19.918 1.947 0.692 0.845 1.000 0.929 CB 1.202 15 residues pruned to eliminate duplicates Z: 16 12.219 1.895 0.489 0.484 0.933 0.667 CA 1.217 16 residues pruned to eliminate duplicates Z: 46 30.032 2.065 0.605 0.498 0.956 0.689 CB 1.416 46 residues pruned to eliminate duplicates Z: 15 8.840 1.760 0.393 0.356 0.929 0.500 CB 1.212 15 residues pruned to eliminate duplicates Z: 60 41.785 2.176 0.708 0.488 1.000 0.678 CB 1.482 60 residues pruned to eliminate duplicates Z: 10 10.341 1.653 0.378 0.587 1.000 0.778 O 1.392 10 residues pruned to eliminate duplicates Z: 45 26.534 2.020 0.667 0.582 0.841 0.568 CB 1.305 45 residues pruned to eliminate duplicates Z: 8 10.081 1.840 0.516 0.905 1.000 0.857 CB 0.972 8 residues pruned to eliminate duplicates Z: 80 29.396 1.969 0.523 0.500 0.835 0.519 CB 1.320 80 residues pruned to eliminate duplicates Z: 44 32.806 2.131 0.648 0.496 0.930 0.698 CB 1.538 102 residues pruned to eliminate duplicates Z: 7 9.405 2.036 -0.005 0.846 1.000 0.833 CB 1.409 7 residues pruned to eliminate duplicates Z: 45 45.649 2.181 0.903 0.591 0.955 0.750 CB 1.593 45 residues pruned to eliminate duplicates Z: 27 19.637 2.019 0.749 0.501 0.885 0.538 CB 1.232 27 residues pruned to eliminate duplicates Z: 9 8.529 1.745 0.251 0.583 1.000 0.625 CB 1.277 Z: 17 31.665 2.017 0.990 0.906 1.000 0.750 CB 1.403 17 residues pruned to eliminate duplicates Z: 18 19.761 2.009 0.326 0.837 0.941 0.765 CB 1.430 18 residues pruned to eliminate duplicates Z: 87 53.734 2.172 0.713 0.553 0.965 0.663 CB 1.533 87 residues pruned to eliminate duplicates Z: 6 5.795 1.783 0.434 0.497 0.800 0.600 CB 1.270 Z: 81 34.121 2.024 0.639 0.535 0.875 0.588 CB 1.270 81 residues pruned to eliminate duplicates Z: 15 21.418 2.127 0.285 0.870 1.000 0.571 CB 1.529 15 residues pruned to eliminate duplicates Z: 10 12.847 2.013 0.241 0.912 1.000 1.000 CB 1.214 10 residues pruned to eliminate duplicates Z: 16 8.271 1.652 0.656 0.374 0.867 0.533 CB 1.031 16 residues pruned to eliminate duplicates Z: 8 9.554 2.005 0.270 0.890 1.000 0.857 CB 1.020 Z: 13 21.974 1.868 0.903 0.909 1.000 0.667 CA 1.266 Z: 9 10.582 1.904 0.376 0.582 1.000 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 15 24.175 2.126 0.550 0.883 1.000 0.857 CB 1.418 15 residues pruned to eliminate duplicates Z: 15 10.904 1.769 0.650 0.464 0.929 0.500 CB 1.115 15 residues pruned to eliminate duplicates Z: 8 5.147 1.580 -0.055 0.717 0.857 0.857 CB 1.249 8 residues pruned to eliminate duplicates Z: 15 10.578 1.975 0.376 0.550 0.929 0.429 CB 1.067 15 residues pruned to eliminate duplicates Z: 29 32.520 2.140 0.629 0.683 0.929 0.750 CA 1.605 29 residues pruned to eliminate duplicates Z: 57 31.112 2.022 0.695 0.560 0.911 0.571 CB 1.256 57 residues pruned to eliminate duplicates Z: 8 4.762 1.749 0.030 0.598 0.857 0.571 CB 1.062 Z: 13 20.869 2.114 0.498 0.854 1.000 0.750 CB 1.404 13 residues pruned to eliminate duplicates Z: 32 17.478 2.009 0.550 0.504 0.903 0.548 CB 1.112 32 residues pruned to eliminate duplicates Z: 86 55.947 2.214 0.701 0.548 0.976 0.682 CB 1.575 86 residues pruned to eliminate duplicates Z: 18 24.336 2.060 0.448 0.886 0.941 0.706 CB 1.517 18 residues pruned to eliminate duplicates Z: 17 8.764 1.727 0.418 0.411 0.750 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 9 8.650 1.744 0.447 0.892 1.000 0.875 CB 0.870 9 residues pruned to eliminate duplicates Z: 6 13.467 1.818 0.959 0.882 1.000 1.000 CB 1.223 8 residues pruned to eliminate duplicates Z: 88 56.460 2.181 0.776 0.545 0.954 0.667 CB 1.567 88 residues pruned to eliminate duplicates Z: 37 29.637 2.074 0.737 0.571 0.972 0.639 CB 1.317 37 residues pruned to eliminate duplicates Z: 16 28.040 1.982 1.095 0.896 0.933 0.467 CB 1.339 16 residues pruned to eliminate duplicates Z: 8 15.790 2.175 0.520 0.881 1.000 0.857 CA 1.307 8 residues pruned to eliminate duplicates Z: 9 7.785 1.749 0.305 0.904 1.000 0.875 CB 0.859 9 residues pruned to eliminate duplicates Z: 14 17.474 2.091 0.302 0.875 0.923 0.692 CB 1.403 14 residues pruned to eliminate duplicates Z: 6 4.142 1.498 0.234 0.473 1.000 0.400 CB 1.030 Z: 7 12.706 1.999 0.478 0.796 1.000 0.833 CA 1.355 7 residues pruned to eliminate duplicates Z: 19 22.252 1.932 0.477 0.910 0.944 0.944 CB 1.380 19 residues pruned to eliminate duplicates Z: 8 6.053 1.727 0.154 0.577 0.857 0.714 CB 1.243 8 residues pruned to eliminate duplicates Z: 11 15.897 1.981 0.564 0.915 1.000 0.800 CB 1.146 11 residues pruned to eliminate duplicates Z: 39 23.628 1.927 0.738 0.473 0.842 0.553 CB 1.397 51 residues pruned to eliminate duplicates Z: 10 15.958 1.876 0.724 0.808 0.889 0.444 CB 1.415 10 residues pruned to eliminate duplicates Z: 18 27.995 2.001 0.754 0.910 1.000 0.647 CB 1.372 18 residues pruned to eliminate duplicates Z: 9 13.316 1.887 0.201 0.882 1.000 0.375 CB 1.504 9 residues pruned to eliminate duplicates Z: 6 6.059 1.754 0.247 0.603 1.000 0.800 CB 1.123 6 residues pruned to eliminate duplicates Z: 52 35.394 2.056 0.619 0.575 0.922 0.745 CA 1.503 38 residues pruned to eliminate duplicates Z: 10 5.089 1.666 0.475 0.566 0.889 0.556 CB 0.729 Z: 29 18.154 1.897 0.685 0.497 0.893 0.500 CB 1.206 29 residues pruned to eliminate duplicates Z: 10 9.108 1.938 0.613 0.509 0.889 0.556 CB 1.083 10 residues pruned to eliminate duplicates Z: 8 3.001 1.304 0.237 0.539 0.714 0.571 CB 0.947 Z: 8 16.561 1.975 0.844 0.834 1.000 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 43 30.303 2.136 0.633 0.389 0.952 0.643 CB 1.583 43 residues pruned to eliminate duplicates Z: 59 41.609 2.164 0.726 0.491 0.966 0.707 CB 1.528 59 residues pruned to eliminate duplicates Z: 12 9.095 1.633 0.485 0.506 1.000 0.727 CB 1.125 10 residues pruned to eliminate duplicates Z: 15 20.011 1.995 0.828 0.500 0.929 0.643 CB 1.579 15 residues pruned to eliminate duplicates Z: 29 28.548 2.121 0.586 0.660 0.893 0.750 CA 1.549 29 residues pruned to eliminate duplicates Z: 29 15.245 1.961 0.437 0.442 0.821 0.571 CB 1.322 28 residues pruned to eliminate duplicates Z: 77 47.097 2.130 0.663 0.534 0.934 0.684 CB 1.579 77 residues pruned to eliminate duplicates Z: 47 36.012 2.157 0.754 0.499 0.957 0.717 CB 1.468 47 residues pruned to eliminate duplicates 9 1.434 1.235 0.162 0.348 0.625 0.375 N 0.666 ? Z: 14 5.396 1.631 0.487 0.273 0.846 0.231 CB 0.944 14 residues pruned to eliminate duplicates Z: 30 24.719 2.002 0.722 0.634 0.897 0.690 CB 1.309 30 residues pruned to eliminate duplicates Z: 31 19.654 1.998 0.701 0.481 0.833 0.533 CB 1.292 31 residues pruned to eliminate duplicates Z: 6 4.249 1.558 0.634 0.443 0.800 0.600 CA 0.990 6 residues pruned to eliminate duplicates Z: 6 4.655 1.481 0.699 0.454 0.800 0.400 CA 1.083 6 residues pruned to eliminate duplicates Z: 35 26.497 2.003 0.586 0.535 0.912 0.647 CB 1.516 33 residues pruned to eliminate duplicates Z: 89 56.047 2.186 0.722 0.541 0.966 0.693 CB 1.578 89 residues pruned to eliminate duplicates Z: 27 29.711 1.992 0.944 0.732 0.923 0.500 CB 1.323 27 residues pruned to eliminate duplicates Z: 16 11.475 1.738 0.484 0.436 0.933 0.467 CB 1.316 16 residues pruned to eliminate duplicates Z: 7 7.818 1.590 1.112 0.612 0.833 0.500 CA 1.026 7 residues pruned to eliminate duplicates Z: 15 27.260 2.123 0.593 0.937 1.000 0.857 CA 1.499 15 residues pruned to eliminate duplicates Z: 8 3.783 1.652 0.232 0.353 0.857 0.429 CA 0.962 8 residues pruned to eliminate duplicates Z: 39 29.928 2.045 0.673 0.561 0.921 0.711 CA 1.451 39 residues pruned to eliminate duplicates Z: 7 5.689 1.746 0.545 0.483 0.667 0.500 CA 1.313 Z: 9 14.767 1.969 0.511 0.907 1.000 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 33 28.029 2.129 0.696 0.578 0.875 0.719 CB 1.454 26 residues pruned to eliminate duplicates Z: 8 3.764 1.335 0.388 0.539 0.857 0.571 O 0.862 Z: 8 8.832 1.841 0.621 0.662 0.857 0.857 CB 1.123 8 residues pruned to eliminate duplicates Z: 10 14.779 2.038 0.397 0.865 1.000 0.778 CA 1.267 10 residues pruned to eliminate duplicates Z: 9 12.245 1.778 0.555 0.702 1.000 0.875 CB 1.303 7 residues pruned to eliminate duplicates Z: 51 45.694 2.178 0.771 0.593 0.960 0.680 CB 1.597 51 residues pruned to eliminate duplicates Z: 25 19.068 1.995 0.399 0.601 0.958 0.750 CA 1.321 25 residues pruned to eliminate duplicates Z: 18 21.863 1.888 0.778 0.839 0.941 0.647 CB 1.253 18 residues pruned to eliminate duplicates Z: 19 12.787 1.810 0.684 0.479 0.889 0.611 CB 1.136 19 residues pruned to eliminate duplicates Z: 109 56.192 2.149 0.684 0.532 0.954 0.620 CB 1.517 109 residues pruned to eliminate duplicates Z: 12 13.997 2.011 0.547 0.532 0.909 0.636 CA 1.446 12 residues pruned to eliminate duplicates Z: 21 12.263 1.885 0.319 0.460 0.900 0.450 CB 1.277 21 residues pruned to eliminate duplicates Z: 11 4.697 1.531 0.744 0.325 0.700 0.400 CB 0.963 11 residues pruned to eliminate duplicates Z: 16 19.133 1.881 0.851 0.462 1.000 0.533 CB 1.475 16 residues pruned to eliminate duplicates Z: 11 11.303 1.850 0.235 0.693 0.900 0.500 CA 1.457 11 residues pruned to eliminate duplicates Z: 18 14.512 2.037 0.728 0.647 0.824 0.588 CB 1.058 18 residues pruned to eliminate duplicates Z: 27 24.256 2.091 0.491 0.574 0.962 0.577 CA 1.477 27 residues pruned to eliminate duplicates Z: 25 18.634 1.975 0.634 0.577 0.917 0.583 CB 1.194 25 residues pruned to eliminate duplicates Z: 18 16.198 2.070 0.611 0.618 0.882 0.588 CB 1.194 18 residues pruned to eliminate duplicates Z: 45 30.402 1.949 0.684 0.527 0.909 0.500 CB 1.495 45 residues pruned to eliminate duplicates Z: 51 25.496 1.984 0.496 0.518 0.940 0.660 CB 1.269 51 residues pruned to eliminate duplicates Z: 14 18.824 2.048 0.722 0.507 0.923 0.615 CA 1.593 14 residues pruned to eliminate duplicates Z: 72 47.156 2.158 0.711 0.499 0.972 0.676 CB 1.561 164 residues pruned to eliminate duplicates Z: 12 6.222 1.635 0.414 0.408 0.818 0.636 CB 1.093 12 residues pruned to eliminate duplicates Z: 6 6.515 1.690 0.596 0.492 0.800 0.600 O 1.361 Z: 10 6.795 1.709 0.477 0.439 0.889 0.667 CB 1.075 2 residues pruned to eliminate duplicates Z: 15 16.568 1.811 0.596 0.776 1.000 0.429 CB 1.201 15 residues pruned to eliminate duplicates Z: 83 38.549 2.059 0.654 0.499 0.915 0.598 CB 1.368 107 residues pruned to eliminate duplicates Z: 6 2.300 1.192 0.653 0.633 0.800 0.400 CB 0.576 6 residues pruned to eliminate duplicates Z: 8 3.055 1.501 0.611 0.384 0.571 0.429 N 0.945 Z: 18 34.686 1.972 1.061 0.916 1.000 0.824 CB 1.461 Z: 24 24.542 1.876 0.909 0.731 0.957 0.696 CB 1.213 Z: 24 12.956 1.887 0.525 0.457 0.913 0.435 CB 1.075 Z: 51 26.601 1.958 0.514 0.534 0.900 0.600 CB 1.364 26 residues pruned to eliminate duplicates Z: 9 7.880 1.714 -0.071 0.745 1.000 0.500 O 1.406 Z: 6 9.797 1.890 0.563 0.618 1.000 0.600 CB 1.327 6 residues pruned to eliminate duplicates Z: 20 13.256 1.837 0.541 0.434 0.895 0.316 CB 1.286 20 residues pruned to eliminate duplicates Z: 24 11.946 1.826 0.543 0.416 0.783 0.609 CB 1.233 Z: 18 9.160 1.844 0.546 0.243 0.882 0.529 CA 1.188 18 residues pruned to eliminate duplicates Z: 7 5.164 1.717 -0.218 0.814 1.000 1.000 CB 1.195 7 residues pruned to eliminate duplicates Z: 13 7.968 1.852 0.409 0.469 0.833 0.500 CA 1.092 13 residues pruned to eliminate duplicates Z: 9 3.710 1.515 0.423 0.220 0.875 0.875 CA 0.966 9 residues pruned to eliminate duplicates Z: 12 11.802 1.746 0.581 0.483 1.000 0.727 CB 1.311 12 residues pruned to eliminate duplicates 6 1.829 1.444 -0.146 0.360 0.800 0.400 N 0.964 ? Z: 17 24.051 2.051 0.517 0.836 1.000 0.875 CB 1.447 17 residues pruned to eliminate duplicates Z: 20 11.440 1.741 0.801 0.475 0.737 0.632 CB 1.165 20 residues pruned to eliminate duplicates 7 1.791 1.607 0.301 0.083 0.667 0.333 N 0.899 ? Z: 11 3.964 1.483 0.556 0.191 0.700 0.400 CA 1.123 Z: 53 32.320 2.067 0.781 0.505 0.865 0.519 CB 1.401 53 residues pruned to eliminate duplicates Z: 75 44.159 2.100 0.754 0.485 0.919 0.608 CB 1.540 75 residues pruned to eliminate duplicates Z: 32 21.292 1.747 0.856 0.578 0.968 0.581 CB 1.131 32 residues pruned to eliminate duplicates Z: 16 13.745 1.830 0.838 0.430 0.867 0.533 CB 1.309 16 residues pruned to eliminate duplicates Z: 16 15.313 1.881 0.742 0.558 1.000 0.600 CB 1.141 16 residues pruned to eliminate duplicates Z: 10 6.224 1.585 0.468 0.480 1.000 0.556 CB 0.910 10 residues pruned to eliminate duplicates Z: 10 16.749 1.987 0.806 0.888 1.000 0.556 CB 1.120 10 residues pruned to eliminate duplicates Z: 10 11.366 2.020 0.142 0.886 0.889 0.889 CA 1.333 10 residues pruned to eliminate duplicates Z: 21 17.165 1.955 0.768 0.447 0.850 0.600 CA 1.380 21 residues pruned to eliminate duplicates Z: 18 35.646 2.159 0.977 0.887 1.000 0.647 CB 1.460 15 residues pruned to eliminate duplicates Z: 12 10.443 1.868 0.271 0.604 0.909 0.182 CB 1.321 16 residues pruned to eliminate duplicates Z: 8 4.014 1.897 0.275 0.329 0.714 0.429 CB 1.059 8 residues pruned to eliminate duplicates Z: 7 3.933 1.560 0.062 0.441 0.833 0.500 CB 1.235 Z: 18 23.070 1.947 0.547 0.884 1.000 0.824 CB 1.341 18 residues pruned to eliminate duplicates Z: 7 5.541 1.728 0.428 0.533 0.833 0.500 CA 1.065 8 residues pruned to eliminate duplicates Z: 25 13.541 1.735 0.638 0.569 0.833 0.458 CB 1.092 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 16.887 1.976 0.526 0.798 1.000 0.700 CB 1.365 12 residues pruned to eliminate duplicates Z: 11 11.839 1.962 0.481 0.861 0.900 0.600 CB 1.052 11 residues pruned to eliminate duplicates Z: 18 12.572 1.863 0.575 0.604 0.882 0.529 CB 1.067 18 residues pruned to eliminate duplicates Z: 12 18.323 2.032 0.628 0.709 1.000 0.727 CB 1.381 11 residues pruned to eliminate duplicates Z: 11 15.197 1.941 0.561 0.853 1.000 0.900 CB 1.172 11 residues pruned to eliminate duplicates Z: 14 14.186 1.899 0.400 0.704 0.923 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 12 16.375 1.986 0.469 0.787 1.000 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 11 16.883 1.963 0.742 0.853 1.000 0.800 CB 1.154 11 residues pruned to eliminate duplicates Z: 12 13.917 2.012 0.580 0.729 0.909 0.727 CB 1.182 12 residues pruned to eliminate duplicates Z: 21 19.676 2.118 0.330 0.675 0.950 0.600 CB 1.399 21 residues pruned to eliminate duplicates Z: 21 22.094 2.097 0.569 0.673 0.950 0.750 CB 1.347 21 residues pruned to eliminate duplicates Z: 24 17.902 2.029 0.487 0.595 0.870 0.565 CB 1.300 25 residues pruned to eliminate duplicates Z: 15 22.474 2.111 0.586 0.903 1.000 0.714 CB 1.279 15 residues pruned to eliminate duplicates Z: 20 24.522 2.191 0.684 0.677 0.947 0.684 CB 1.368 20 residues pruned to eliminate duplicates Z: 20 23.554 2.178 0.707 0.682 0.895 0.474 CB 1.375 20 residues pruned to eliminate duplicates Z: 21 22.744 2.168 0.724 0.677 0.900 0.800 CB 1.285 21 residues pruned to eliminate duplicates Z: 22 20.833 2.095 0.533 0.653 0.905 0.762 CB 1.357 21 residues pruned to eliminate duplicates Z: 15 22.468 2.007 0.915 0.825 0.857 0.429 CB 1.376 15 residues pruned to eliminate duplicates Z: 20 23.116 2.168 0.622 0.719 0.895 0.789 CB 1.383 20 residues pruned to eliminate duplicates Z: 21 25.394 2.135 0.852 0.675 0.900 0.750 CB 1.358 21 residues pruned to eliminate duplicates Z: 15 23.524 2.134 0.685 0.868 0.857 0.786 CB 1.491 15 residues pruned to eliminate duplicates Z: 20 21.135 2.166 0.691 0.674 0.842 0.526 CB 1.339 20 residues pruned to eliminate duplicates Z: 23 19.499 2.040 0.745 0.599 0.864 0.727 CB 1.230 23 residues pruned to eliminate duplicates Z: 21 21.449 2.157 0.662 0.673 0.900 0.800 CB 1.268 21 residues pruned to eliminate duplicates Z: 21 20.768 2.151 0.652 0.668 0.900 0.750 CB 1.243 21 residues pruned to eliminate duplicates Z: 7 2.125 1.572 0.240 0.259 0.833 0.667 CB 0.703 7 residues pruned to eliminate duplicates Z: 30 22.104 1.970 0.534 0.647 0.931 0.690 CB 1.272 32 residues pruned to eliminate duplicates Z: 6 2.695 1.347 0.781 0.469 1.000 0.600 C 0.519 Z: 6 3.381 1.576 0.202 0.324 1.000 0.400 CA 0.968 6 residues pruned to eliminate duplicates Z: 86 54.706 2.189 0.717 0.548 0.965 0.694 CB 1.561 86 residues pruned to eliminate duplicates Z: 56 37.731 2.099 0.694 0.522 0.909 0.618 CA 1.540 56 residues pruned to eliminate duplicates Z: 87 56.072 2.182 0.739 0.534 0.977 0.686 CB 1.577 87 residues pruned to eliminate duplicates Z: 88 54.119 2.179 0.701 0.533 0.977 0.678 CB 1.551 88 residues pruned to eliminate duplicates Z: 30 32.246 2.171 0.536 0.658 0.966 0.690 CB 1.607 30 residues pruned to eliminate duplicates Z: 125 55.956 2.139 0.682 0.506 0.935 0.645 CB 1.485 125 residues pruned to eliminate duplicates Z: 21 33.415 2.103 0.739 0.793 1.000 0.700 CB 1.580 21 residues pruned to eliminate duplicates Z: 89 50.555 2.164 0.631 0.533 0.955 0.716 CB 1.548 89 residues pruned to eliminate duplicates Z: 100 52.614 2.138 0.728 0.518 0.939 0.606 CB 1.496 100 residues pruned to eliminate duplicates Z: 86 54.990 2.199 0.709 0.541 0.965 0.682 CB 1.580 86 residues pruned to eliminate duplicates Z: 80 47.709 2.155 0.661 0.531 0.962 0.582 CB 1.512 80 residues pruned to eliminate duplicates Z: 98 57.485 2.173 0.713 0.555 0.959 0.701 CB 1.550 98 residues pruned to eliminate duplicates Z: 30 38.396 2.153 0.746 0.665 0.966 0.759 CA 1.685 30 residues pruned to eliminate duplicates Z: 33 32.327 2.030 0.712 0.589 1.000 0.594 CA 1.511 33 residues pruned to eliminate duplicates Z: 88 51.967 2.173 0.712 0.515 0.954 0.644 CB 1.546 88 residues pruned to eliminate duplicates Z: 79 46.381 2.142 0.711 0.522 0.936 0.615 CB 1.498 79 residues pruned to eliminate duplicates Z: 36 36.120 2.125 0.737 0.611 0.943 0.543 CA 1.579 36 residues pruned to eliminate duplicates Z: 86 49.450 2.154 0.671 0.517 0.941 0.659 CB 1.558 86 residues pruned to eliminate duplicates Z: 32 34.236 2.109 0.715 0.636 0.935 0.548 CB 1.600 32 residues pruned to eliminate duplicates Z: 70 49.760 2.180 0.763 0.540 0.957 0.652 CB 1.567 70 residues pruned to eliminate duplicates Z: 95 54.922 2.140 0.773 0.520 0.936 0.681 CB 1.563 95 residues pruned to eliminate duplicates Z: 92 51.461 2.117 0.767 0.521 0.934 0.648 CB 1.512 92 residues pruned to eliminate duplicates Z: 89 54.906 2.176 0.767 0.516 0.966 0.591 CB 1.551 89 residues pruned to eliminate duplicates Z: 89 54.555 2.164 0.760 0.528 0.966 0.705 CB 1.538 89 residues pruned to eliminate duplicates Z: 86 53.857 2.178 0.761 0.525 0.965 0.600 CB 1.540 86 residues pruned to eliminate duplicates Z: 88 55.432 2.166 0.762 0.534 0.989 0.609 CB 1.523 88 residues pruned to eliminate duplicates Z: 87 55.196 2.174 0.790 0.534 0.965 0.651 CB 1.533 87 residues pruned to eliminate duplicates Z: 63 41.749 2.162 0.757 0.469 0.952 0.694 CB 1.513 63 residues pruned to eliminate duplicates Z: 96 55.879 2.158 0.767 0.537 0.937 0.684 CB 1.546 96 residues pruned to eliminate duplicates Z: 87 52.534 2.167 0.737 0.539 0.953 0.674 CB 1.519 87 residues pruned to eliminate duplicates Z: 99 52.868 2.154 0.729 0.518 0.929 0.582 CB 1.518 99 residues pruned to eliminate duplicates Z: 88 54.184 2.173 0.742 0.538 0.977 0.655 CB 1.514 88 residues pruned to eliminate duplicates Z: 87 56.578 2.185 0.764 0.534 0.977 0.663 CB 1.567 87 residues pruned to eliminate duplicates Z: 62 40.287 2.155 0.700 0.459 0.902 0.639 CB 1.629 62 residues pruned to eliminate duplicates Z: 82 54.246 2.175 0.765 0.536 0.975 0.654 CB 1.554 82 residues pruned to eliminate duplicates Z: 88 46.899 2.129 0.708 0.501 0.931 0.586 CB 1.483 88 residues pruned to eliminate duplicates Z: 80 53.623 2.184 0.787 0.530 0.949 0.658 CB 1.581 80 residues pruned to eliminate duplicates Z: 87 56.115 2.193 0.772 0.536 0.977 0.733 CB 1.539 87 residues pruned to eliminate duplicates Z: 98 54.682 2.173 0.742 0.527 0.928 0.598 CB 1.539 98 residues pruned to eliminate duplicates Z: 52 35.671 2.132 0.709 0.485 0.941 0.667 CB 1.479 52 residues pruned to eliminate duplicates Z: 88 50.393 2.158 0.711 0.528 0.943 0.632 CB 1.511 88 residues pruned to eliminate duplicates Z: 87 55.421 2.178 0.799 0.513 0.965 0.663 CB 1.560 87 residues pruned to eliminate duplicates Z: 78 56.405 2.184 0.808 0.529 0.987 0.688 CB 1.603 78 residues pruned to eliminate duplicates Z: 77 50.752 2.179 0.720 0.559 0.961 0.658 CB 1.527 77 residues pruned to eliminate duplicates Z: 87 47.966 2.137 0.745 0.501 0.919 0.605 CB 1.508 87 residues pruned to eliminate duplicates Z: 77 52.904 2.204 0.764 0.531 0.961 0.645 CB 1.576 77 residues pruned to eliminate duplicates Z: 97 51.320 2.161 0.666 0.534 0.927 0.583 CB 1.518 97 residues pruned to eliminate duplicates Z: 99 49.945 2.134 0.709 0.506 0.918 0.612 CB 1.497 99 residues pruned to eliminate duplicates Z: 86 57.791 2.201 0.768 0.551 0.976 0.706 CB 1.570 86 residues pruned to eliminate duplicates Z: 76 46.874 2.159 0.782 0.513 0.920 0.627 CB 1.510 76 residues pruned to eliminate duplicates Z: 87 55.342 2.173 0.788 0.539 0.977 0.640 CB 1.513 87 residues pruned to eliminate duplicates Z: 79 55.072 2.218 0.679 0.560 0.962 0.705 CB 1.643 79 residues pruned to eliminate duplicates Z: 88 53.174 2.165 0.717 0.542 0.966 0.632 CB 1.524 88 residues pruned to eliminate duplicates Z: 87 55.401 2.179 0.751 0.548 0.965 0.709 CB 1.549 87 residues pruned to eliminate duplicates Z: 87 55.802 2.198 0.769 0.543 0.965 0.698 CB 1.538 87 residues pruned to eliminate duplicates Z: 87 53.009 2.144 0.768 0.536 0.942 0.709 CB 1.546 87 residues pruned to eliminate duplicates Z: 87 55.553 2.182 0.744 0.552 0.965 0.628 CB 1.550 87 residues pruned to eliminate duplicates Z: 89 54.398 2.176 0.792 0.529 0.943 0.648 CB 1.531 89 residues pruned to eliminate duplicates Z: 87 53.066 2.184 0.652 0.542 0.977 0.674 CB 1.558 87 residues pruned to eliminate duplicates Z: 87 55.217 2.184 0.753 0.531 0.965 0.640 CB 1.564 87 residues pruned to eliminate duplicates Z: 87 55.416 2.183 0.766 0.540 0.953 0.733 CB 1.564 87 residues pruned to eliminate duplicates Z: 90 49.411 2.154 0.715 0.504 0.933 0.685 CB 1.514 90 residues pruned to eliminate duplicates Z: 91 54.380 2.150 0.759 0.528 0.956 0.678 CB 1.543 91 residues pruned to eliminate duplicates Z: 86 54.535 2.172 0.743 0.546 0.988 0.729 CB 1.511 86 residues pruned to eliminate duplicates Z: 79 53.665 2.206 0.698 0.549 0.962 0.731 CB 1.609 79 residues pruned to eliminate duplicates Z: 80 56.344 2.203 0.758 0.542 0.975 0.709 CB 1.612 80 residues pruned to eliminate duplicates Z: 101 52.053 2.130 0.681 0.520 0.970 0.640 CB 1.469 101 residues pruned to eliminate duplicates Z: 80 51.678 2.172 0.681 0.535 0.949 0.684 CB 1.620 80 residues pruned to eliminate duplicates Z: 86 56.629 2.197 0.690 0.552 0.988 0.682 CB 1.592 86 residues pruned to eliminate duplicates Z: 88 54.101 2.173 0.680 0.538 0.966 0.644 CB 1.585 88 residues pruned to eliminate duplicates Z: 100 56.101 2.145 0.695 0.529 0.970 0.596 CB 1.554 100 residues pruned to eliminate duplicates Z: 88 56.142 2.177 0.729 0.531 0.977 0.644 CB 1.588 88 residues pruned to eliminate duplicates Z: 88 52.772 2.180 0.672 0.530 0.954 0.678 CB 1.579 88 residues pruned to eliminate duplicates Z: 88 54.848 2.172 0.666 0.548 0.977 0.644 CB 1.586 88 residues pruned to eliminate duplicates Z: 101 50.914 2.137 0.627 0.508 0.950 0.640 CB 1.529 101 residues pruned to eliminate duplicates Z: 17 11.429 1.975 0.443 0.519 1.000 0.562 CB 0.984 17 residues pruned to eliminate duplicates Z: 8 11.932 2.025 0.616 0.625 1.000 0.714 CB 1.225 8 residues pruned to eliminate duplicates Z: 87 45.916 2.150 0.658 0.503 0.919 0.581 CB 1.507 87 residues pruned to eliminate duplicates Z: 88 53.114 2.191 0.622 0.529 1.000 0.690 CB 1.557 88 residues pruned to eliminate duplicates Z: 9 11.685 2.024 0.448 0.605 1.000 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 9 10.018 1.931 0.603 0.553 0.875 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 11 10.374 1.843 0.627 0.525 0.900 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 12 8.869 1.818 0.663 0.456 0.818 0.545 CB 1.131 12 residues pruned to eliminate duplicates Z: 50 36.435 2.113 0.603 0.639 0.918 0.735 CA 1.469 79 residues pruned to eliminate duplicates Z: 11 21.212 2.160 0.645 0.812 0.900 0.900 CA 1.599 11 residues pruned to eliminate duplicates Z: 90 43.134 2.090 0.607 0.561 0.888 0.674 CB 1.446 123 residues pruned to eliminate duplicates Z: 13 14.892 1.885 0.682 0.779 0.917 0.667 CA 1.157 13 residues pruned to eliminate duplicates Z: 51 37.271 2.149 0.627 0.573 0.900 0.640 CA 1.561 51 residues pruned to eliminate duplicates Z: 55 36.371 2.129 0.584 0.549 0.944 0.704 CA 1.481 55 residues pruned to eliminate duplicates Z: 63 43.456 2.083 0.730 0.576 0.935 0.661 CB 1.521 63 residues pruned to eliminate duplicates Z: 56 40.265 2.143 0.742 0.556 0.909 0.673 CB 1.515 56 residues pruned to eliminate duplicates Z: 59 37.639 2.099 0.690 0.550 0.897 0.638 CB 1.481 59 residues pruned to eliminate duplicates Z: 90 40.547 2.038 0.564 0.531 0.921 0.640 CB 1.420 90 residues pruned to eliminate duplicates Z: 56 40.816 2.142 0.700 0.561 0.945 0.618 CB 1.506 56 residues pruned to eliminate duplicates Z: 59 36.046 2.084 0.659 0.520 0.897 0.621 CB 1.497 59 residues pruned to eliminate duplicates Z: 57 41.094 2.125 0.705 0.550 0.964 0.679 CB 1.497 57 residues pruned to eliminate duplicates Z: 44 39.208 2.151 0.729 0.627 0.953 0.721 CB 1.496 44 residues pruned to eliminate duplicates Z: 59 39.190 2.103 0.669 0.544 0.914 0.655 CA 1.538 59 residues pruned to eliminate duplicates Z: 44 33.548 2.153 0.653 0.600 0.884 0.558 CB 1.480 44 residues pruned to eliminate duplicates Z: 61 40.106 2.106 0.643 0.541 0.950 0.700 CB 1.513 61 residues pruned to eliminate duplicates Z: 56 38.322 2.136 0.646 0.549 0.945 0.745 CB 1.482 56 residues pruned to eliminate duplicates Z: 89 43.394 2.094 0.606 0.560 0.909 0.625 CB 1.428 89 residues pruned to eliminate duplicates Z: 55 37.233 2.123 0.631 0.546 0.926 0.759 CA 1.512 55 residues pruned to eliminate duplicates Z: 40 31.081 2.136 0.596 0.549 0.923 0.667 CA 1.508 40 residues pruned to eliminate duplicates Z: 55 43.700 2.137 0.769 0.573 0.963 0.667 CA 1.522 55 residues pruned to eliminate duplicates Z: 55 40.940 2.141 0.715 0.585 0.944 0.704 CA 1.480 55 residues pruned to eliminate duplicates Z: 55 39.070 2.108 0.723 0.587 0.889 0.667 CB 1.515 55 residues pruned to eliminate duplicates Z: 87 43.759 2.084 0.597 0.540 0.942 0.663 CB 1.447 87 residues pruned to eliminate duplicates Z: 30 33.803 2.098 0.809 0.646 0.966 0.621 CB 1.495 30 residues pruned to eliminate duplicates Z: 57 36.515 2.081 0.614 0.549 0.946 0.536 CB 1.464 57 residues pruned to eliminate duplicates Z: 29 27.829 2.076 0.671 0.548 1.000 0.643 CA 1.446 29 residues pruned to eliminate duplicates Z: 31 31.576 2.043 0.720 0.654 0.967 0.667 CA 1.471 31 residues pruned to eliminate duplicates Z: 29 23.008 2.075 0.601 0.544 0.893 0.679 CA 1.405 29 residues pruned to eliminate duplicates Z: 44 37.711 2.155 0.688 0.598 0.953 0.651 CB 1.511 44 residues pruned to eliminate duplicates Z: 58 37.740 2.111 0.641 0.547 0.912 0.667 CA 1.510 58 residues pruned to eliminate duplicates Z: 65 36.644 2.071 0.663 0.493 0.906 0.594 CB 1.477 65 residues pruned to eliminate duplicates Z: 55 39.551 2.117 0.682 0.566 0.944 0.704 CB 1.501 55 residues pruned to eliminate duplicates Z: 39 33.409 2.101 0.699 0.527 1.000 0.632 CA 1.478 39 residues pruned to eliminate duplicates Z: 63 36.015 2.047 0.684 0.493 0.887 0.677 CB 1.507 63 residues pruned to eliminate duplicates Z: 43 33.152 2.107 0.697 0.513 0.929 0.619 CB 1.520 43 residues pruned to eliminate duplicates Z: 31 28.119 2.075 0.713 0.519 0.933 0.600 CB 1.519 31 residues pruned to eliminate duplicates Z: 59 37.542 2.079 0.731 0.530 0.897 0.741 CB 1.484 59 residues pruned to eliminate duplicates Z: 53 41.957 2.139 0.764 0.563 0.942 0.712 CB 1.539 53 residues pruned to eliminate duplicates Z: 56 42.784 2.132 0.761 0.578 0.945 0.745 CB 1.508 56 residues pruned to eliminate duplicates Z: 82 42.656 2.059 0.627 0.527 0.938 0.630 CB 1.468 82 residues pruned to eliminate duplicates Z: 56 36.400 2.102 0.594 0.530 0.945 0.636 CA 1.504 56 residues pruned to eliminate duplicates Z: 60 33.851 2.061 0.588 0.530 0.881 0.644 CB 1.484 60 residues pruned to eliminate duplicates Z: 61 37.664 2.083 0.635 0.516 0.933 0.667 CB 1.505 61 residues pruned to eliminate duplicates Z: 31 26.562 2.054 0.603 0.512 0.933 0.633 CA 1.559 31 residues pruned to eliminate duplicates Z: 55 41.871 2.151 0.715 0.559 0.963 0.574 CA 1.515 55 residues pruned to eliminate duplicates Z: 55 34.251 2.105 0.508 0.572 0.907 0.759 CB 1.510 55 residues pruned to eliminate duplicates Z: 28 27.237 2.125 0.684 0.585 0.889 0.741 CA 1.520 28 residues pruned to eliminate duplicates Z: 13 13.685 2.097 0.332 0.392 1.000 0.417 CA 1.587 13 residues pruned to eliminate duplicates Z: 43 35.577 2.089 0.678 0.558 0.929 0.690 CA 1.594 43 residues pruned to eliminate duplicates Z: 16 11.595 1.879 0.484 0.422 0.800 0.400 CA 1.455 Z: 6 4.812 1.611 0.658 0.146 1.000 0.400 N 1.248 6 residues pruned to eliminate duplicates Z: 15 10.234 1.895 0.436 0.428 0.857 0.429 CB 1.263 15 residues pruned to eliminate duplicates Z: 19 8.053 1.801 0.597 0.277 0.667 0.278 CB 1.274 19 residues pruned to eliminate duplicates Z: 11 2.890 1.715 -0.012 0.329 0.600 0.200 CB 1.085 11 residues pruned to eliminate duplicates Z: 16 13.692 1.926 0.951 0.508 0.800 0.600 CB 1.167 15 residues pruned to eliminate duplicates Z: 6 5.985 1.623 0.810 0.451 1.000 0.600 CA 0.957 6 residues pruned to eliminate duplicates Z: 9 15.007 1.838 0.493 0.704 1.000 0.875 O 1.605 9 residues pruned to eliminate duplicates Z: 8 10.326 2.015 0.887 0.372 0.714 0.143 CB 1.647 Z: 9 10.902 1.961 0.765 0.445 0.875 0.375 CA 1.346 8 residues pruned to eliminate duplicates Z: 8 4.931 1.503 0.556 0.471 0.857 0.429 CB 0.957 8 residues pruned to eliminate duplicates Z: 27 16.743 2.029 0.518 0.461 0.846 0.538 CB 1.311 22 residues pruned to eliminate duplicates Z: 6 9.265 1.827 0.694 0.428 1.000 0.600 CA 1.443 6 residues pruned to eliminate duplicates Z: 24 19.275 1.865 0.748 0.669 0.913 0.609 CB 1.155 24 residues pruned to eliminate duplicates Z: 35 24.240 1.825 0.796 0.599 0.941 0.676 CB 1.226 36 residues pruned to eliminate duplicates Z: 16 18.966 1.936 0.854 0.802 0.867 0.733 CB 1.209 16 residues pruned to eliminate duplicates Z: 14 22.155 2.024 0.937 0.850 0.846 0.692 CB 1.372 14 residues pruned to eliminate duplicates Z: 24 20.851 1.857 0.638 0.655 1.000 0.609 CB 1.237 24 residues pruned to eliminate duplicates Z: 34 25.640 1.853 0.827 0.622 0.939 0.606 CB 1.251 34 residues pruned to eliminate duplicates Z: 34 24.814 1.867 0.812 0.620 0.909 0.545 CB 1.255 34 residues pruned to eliminate duplicates Z: 24 20.346 1.866 0.836 0.666 0.913 0.652 CB 1.163 26 residues pruned to eliminate duplicates Z: 15 19.981 1.873 0.876 0.874 0.857 0.571 CB 1.290 15 residues pruned to eliminate duplicates Z: 14 26.470 1.979 1.074 0.910 0.923 0.538 CB 1.374 14 residues pruned to eliminate duplicates Z: 16 21.973 1.836 1.160 0.835 0.933 0.600 CB 1.148 16 residues pruned to eliminate duplicates Z: 27 21.127 1.788 0.792 0.603 1.000 0.423 CB 1.173 27 residues pruned to eliminate duplicates Z: 14 23.865 2.006 1.057 0.841 0.846 0.538 CB 1.414 14 residues pruned to eliminate duplicates Z: 23 21.407 1.887 0.857 0.692 0.909 0.409 CB 1.202 22 residues pruned to eliminate duplicates Z: 7 14.052 2.203 0.518 0.519 1.000 0.667 CB 1.684 Z: 8 12.984 1.745 0.921 0.568 1.000 1.000 CA 1.370 7 residues pruned to eliminate duplicates Z: 8 9.872 1.567 0.830 0.715 1.000 0.714 CA 1.070 7 residues pruned to eliminate duplicates Z: 8 10.255 1.649 1.029 0.662 1.000 0.429 CA 0.997 8 residues pruned to eliminate duplicates Z: 82 47.832 2.153 0.694 0.504 0.938 0.654 CB 1.548 91 residues pruned to eliminate duplicates Z: 14 17.636 1.972 0.716 0.491 1.000 0.692 CB 1.458 6 residues pruned to eliminate duplicates Z: 6 3.538 1.365 0.395 0.319 1.000 0.600 CB 1.014 Z: 6 3.875 1.585 0.049 0.472 1.000 0.600 CA 1.072 Z: 8 5.548 1.768 0.318 0.505 0.857 0.571 CB 1.045 8 residues pruned to eliminate duplicates Z: 64 29.644 2.013 0.611 0.524 0.873 0.603 CB 1.288 70 residues pruned to eliminate duplicates Z: 38 19.836 2.028 0.660 0.416 0.892 0.541 CB 1.185 38 residues pruned to eliminate duplicates Z: 10 5.864 1.903 0.697 0.389 0.778 0.556 CB 0.875 10 residues pruned to eliminate duplicates Z: 68 31.536 2.009 0.589 0.530 0.925 0.567 CB 1.267 68 residues pruned to eliminate duplicates Z: 57 27.069 1.997 0.544 0.515 0.893 0.554 CB 1.294 57 residues pruned to eliminate duplicates Z: 78 32.510 1.963 0.643 0.517 0.883 0.545 CB 1.279 78 residues pruned to eliminate duplicates Z: 71 34.162 2.039 0.588 0.567 0.900 0.629 CB 1.313 71 residues pruned to eliminate duplicates Z: 75 31.188 1.963 0.609 0.523 0.865 0.595 CB 1.298 75 residues pruned to eliminate duplicates Z: 38 21.065 1.885 0.599 0.516 0.892 0.649 CB 1.269 38 residues pruned to eliminate duplicates Z: 64 29.336 2.008 0.637 0.516 0.889 0.619 CB 1.246 64 residues pruned to eliminate duplicates Z: 32 25.938 1.943 0.644 0.634 0.935 0.645 CB 1.374 32 residues pruned to eliminate duplicates Z: 85 33.282 1.982 0.639 0.511 0.881 0.571 CB 1.255 85 residues pruned to eliminate duplicates Z: 37 23.084 2.002 0.547 0.574 0.917 0.778 CB 1.261 37 residues pruned to eliminate duplicates Z: 61 29.903 1.994 0.664 0.513 0.917 0.567 CB 1.252 61 residues pruned to eliminate duplicates Z: 37 30.253 2.042 0.535 0.663 0.944 0.694 CB 1.465 37 residues pruned to eliminate duplicates Z: 65 32.959 2.014 0.653 0.519 0.938 0.594 CB 1.295 65 residues pruned to eliminate duplicates Z: 75 34.613 2.032 0.579 0.553 0.919 0.568 CB 1.295 75 residues pruned to eliminate duplicates Z: 63 30.286 2.017 0.673 0.510 0.855 0.532 CB 1.320 63 residues pruned to eliminate duplicates Z: 74 30.234 1.991 0.555 0.516 0.877 0.603 CB 1.283 74 residues pruned to eliminate duplicates Z: 29 27.939 1.995 0.687 0.688 0.964 0.750 CB 1.369 29 residues pruned to eliminate duplicates Z: 50 30.724 2.023 0.708 0.556 0.939 0.551 CB 1.282 50 residues pruned to eliminate duplicates Z: 36 25.913 1.952 0.811 0.532 0.943 0.543 CB 1.274 36 residues pruned to eliminate duplicates Z: 32 23.499 2.041 0.714 0.572 0.871 0.710 CB 1.292 32 residues pruned to eliminate duplicates Z: 37 24.234 1.898 0.710 0.568 0.889 0.472 CB 1.310 37 residues pruned to eliminate duplicates Z: 49 27.217 2.007 0.682 0.548 0.875 0.479 CB 1.270 49 residues pruned to eliminate duplicates Z: 37 29.817 2.021 0.824 0.597 0.972 0.667 CB 1.263 37 residues pruned to eliminate duplicates Z: 56 28.450 1.989 0.756 0.517 0.873 0.636 CB 1.238 56 residues pruned to eliminate duplicates Z: 35 14.378 1.898 0.435 0.434 0.824 0.412 CB 1.177 43 residues pruned to eliminate duplicates Z: 80 35.012 2.027 0.649 0.540 0.886 0.544 CB 1.280 80 residues pruned to eliminate duplicates Z: 12 8.876 1.887 0.362 0.367 0.909 0.364 CB 1.321 12 residues pruned to eliminate duplicates Z: 37 27.930 1.985 0.917 0.589 0.972 0.639 CB 1.155 37 residues pruned to eliminate duplicates Z: 11 8.201 1.892 0.424 0.413 0.900 0.700 CB 1.171 11 residues pruned to eliminate duplicates Z: 29 27.553 2.018 0.636 0.660 0.964 0.643 CB 1.409 29 residues pruned to eliminate duplicates Z: 75 34.867 2.031 0.654 0.547 0.892 0.608 CB 1.293 75 residues pruned to eliminate duplicates Z: 75 35.240 2.015 0.651 0.561 0.919 0.527 CB 1.263 75 residues pruned to eliminate duplicates Z: 22 17.142 1.906 0.640 0.434 0.905 0.571 CB 1.416 22 residues pruned to eliminate duplicates Z: 21 11.688 1.839 0.412 0.528 0.850 0.600 CB 1.152 21 residues pruned to eliminate duplicates Z: 23 12.978 1.912 0.405 0.475 0.955 0.727 CB 1.107 23 residues pruned to eliminate duplicates Z: 81 35.213 2.005 0.668 0.501 0.913 0.562 CB 1.289 81 residues pruned to eliminate duplicates Z: 14 10.373 1.861 0.510 0.442 0.846 0.769 CA 1.285 14 residues pruned to eliminate duplicates Z: 12 11.599 1.969 0.516 0.504 0.818 0.545 CB 1.426 12 residues pruned to eliminate duplicates Z: 23 12.043 1.879 0.395 0.392 0.864 0.636 CB 1.271 23 residues pruned to eliminate duplicates Z: 13 12.940 1.967 0.486 0.626 0.833 0.667 CA 1.362 13 residues pruned to eliminate duplicates Z: 15 12.211 1.947 0.460 0.509 0.857 0.643 CB 1.327 15 residues pruned to eliminate duplicates Z: 22 10.586 1.899 0.244 0.491 0.905 0.667 CB 1.090 22 residues pruned to eliminate duplicates Z: 20 8.988 1.909 0.369 0.396 0.842 0.632 CB 1.045 20 residues pruned to eliminate duplicates Z: 16 13.330 1.953 0.597 0.388 0.933 0.400 CB 1.331 16 residues pruned to eliminate duplicates Z: 16 11.662 1.875 0.516 0.388 0.933 0.333 CA 1.278 16 residues pruned to eliminate duplicates Z: 9 8.474 1.680 0.385 0.893 1.000 0.625 CB 0.924 8 residues pruned to eliminate duplicates Z: 9 9.366 1.724 0.468 0.897 1.000 0.750 CB 0.937 9 residues pruned to eliminate duplicates Z: 8 8.794 1.801 0.471 0.904 1.000 0.571 CB 0.894 8 residues pruned to eliminate duplicates Z: 10 8.137 1.657 0.408 0.888 1.000 0.667 CB 0.838 10 residues pruned to eliminate duplicates Z: 17 12.738 1.675 0.887 0.590 0.875 0.625 CB 1.057 17 residues pruned to eliminate duplicates Z: 10 7.795 1.714 0.496 0.796 0.889 0.556 CB 0.880 10 residues pruned to eliminate duplicates Z: 8 9.516 1.797 0.729 0.892 1.000 0.429 CB 0.831 8 residues pruned to eliminate duplicates Z: 12 8.670 1.725 0.612 0.421 0.818 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 10 13.518 1.876 0.883 0.542 0.889 0.889 CA 1.378 10 residues pruned to eliminate duplicates Z: 10 14.264 1.886 0.970 0.538 0.889 0.889 CA 1.387 10 residues pruned to eliminate duplicates Z: 12 13.062 1.779 1.044 0.527 0.909 0.818 CB 1.160 12 residues pruned to eliminate duplicates Z: 19 14.422 1.758 0.853 0.633 0.889 0.500 CB 1.037 19 residues pruned to eliminate duplicates Z: 10 13.664 1.883 0.908 0.579 0.889 0.889 CA 1.322 10 residues pruned to eliminate duplicates Z: 10 13.830 1.897 0.936 0.570 0.889 0.778 CA 1.320 10 residues pruned to eliminate duplicates Z: 10 17.154 1.921 1.095 0.569 1.000 0.778 CB 1.329 10 residues pruned to eliminate duplicates Z: 12 11.486 1.704 0.887 0.574 0.909 0.818 CB 1.103 12 residues pruned to eliminate duplicates Z: 20 16.500 1.738 0.950 0.612 0.895 0.632 CB 1.123 19 residues pruned to eliminate duplicates 330 residues left after pruning, divided into chains as follows: A: 9 B: 41 C: 8 D: 206 E: 43 F: 9 G: 14 CC for partial structure against native data = 38.49 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.412, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.472, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.582, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2005 peaks > 0.5 sigma used to seed fragment search Space for about 464 unique residues taking solvent into account 428 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 80 58.957 2.236 0.783 0.538 0.949 0.684 CB 1.688 B: 87 57.669 2.222 0.745 0.541 0.942 0.721 CB 1.636 80 residues pruned to eliminate duplicates C: 87 58.318 2.222 0.728 0.539 0.953 0.709 CB 1.654 87 residues pruned to eliminate duplicates D: 10 17.344 2.172 0.501 0.898 0.889 0.667 CA 1.426 10 residues pruned to eliminate duplicates E: 10 19.868 2.169 0.773 0.907 0.889 0.667 CB 1.377 10 residues pruned to eliminate duplicates F: 13 30.426 2.096 0.930 0.920 1.000 0.667 CA 1.529 G: 14 20.124 2.094 0.493 0.858 0.923 0.615 CA 1.424 13 residues pruned to eliminate duplicates H: 15 24.730 2.110 0.555 0.903 0.929 0.929 CB 1.546 I: 10 23.252 2.218 0.627 0.922 1.000 0.778 CA 1.511 10 residues pruned to eliminate duplicates J: 20 25.762 2.046 0.528 0.876 0.947 0.842 CA 1.450 20 residues pruned to eliminate duplicates K: 124 49.864 2.092 0.576 0.488 0.919 0.618 CB 1.502 113 residues pruned to eliminate duplicates L: 18 34.727 2.035 1.030 0.905 1.000 0.588 CB 1.451 M: 12 20.909 2.047 0.623 0.886 1.000 0.727 CB 1.369 N: 19 32.132 2.106 0.831 0.887 0.944 0.611 CB 1.499 19 residues pruned to eliminate duplicates O: 19 25.878 1.956 0.489 0.909 1.000 0.833 CB 1.486 19 residues pruned to eliminate duplicates P: 20 31.101 2.099 0.510 0.870 1.000 0.684 CA 1.644 20 residues pruned to eliminate duplicates Q: 52 39.288 2.152 0.686 0.592 0.902 0.647 CA 1.539 27 residues pruned to eliminate duplicates R: 14 23.875 2.100 0.708 0.911 0.923 0.846 CA 1.418 14 residues pruned to eliminate duplicates S: 9 11.084 1.874 0.297 0.811 1.000 0.625 CA 1.229 9 residues pruned to eliminate duplicates T: 9 13.865 1.822 0.418 0.876 1.000 0.875 CA 1.378 9 residues pruned to eliminate duplicates U: 14 12.449 1.936 0.227 0.753 0.923 0.769 CB 1.257 V: 12 20.967 2.047 0.817 0.920 0.909 0.636 CB 1.318 12 residues pruned to eliminate duplicates W: 16 23.007 1.983 0.565 0.927 1.000 0.867 CB 1.341 17 residues pruned to eliminate duplicates X: 89 56.211 2.196 0.660 0.535 0.977 0.727 CA 1.625 87 residues pruned to eliminate duplicates Y: 19 34.977 2.088 0.864 0.864 1.000 0.500 CB 1.553 19 residues pruned to eliminate duplicates Z: 11 25.455 2.120 0.688 0.881 1.000 0.800 CB 1.628 11 residues pruned to eliminate duplicates Z: 12 14.172 1.681 0.933 0.477 1.000 0.636 CA 1.346 Z: 87 54.551 2.179 0.673 0.557 0.965 0.698 CA 1.581 87 residues pruned to eliminate duplicates Z: 19 26.597 2.008 0.686 0.860 0.944 0.944 CB 1.442 19 residues pruned to eliminate duplicates Z: 14 19.911 2.068 0.720 0.561 1.000 0.692 CB 1.463 Z: 18 39.611 2.217 0.816 0.906 1.000 0.647 CA 1.697 18 residues pruned to eliminate duplicates Z: 9 10.424 1.798 0.096 0.853 1.000 1.000 CA 1.383 9 residues pruned to eliminate duplicates Z: 12 18.481 2.029 0.731 0.898 0.818 0.636 CA 1.386 12 residues pruned to eliminate duplicates Z: 12 22.100 2.029 0.752 0.913 0.909 0.818 CA 1.459 12 residues pruned to eliminate duplicates Z: 12 13.414 2.003 0.190 0.814 0.909 0.909 CA 1.421 12 residues pruned to eliminate duplicates Z: 12 26.038 2.144 0.752 0.925 1.000 0.727 CA 1.467 12 residues pruned to eliminate duplicates Z: 56 44.585 2.224 0.734 0.482 0.964 0.600 CA 1.647 56 residues pruned to eliminate duplicates Z: 18 37.446 2.199 0.786 0.877 1.000 0.647 CA 1.680 18 residues pruned to eliminate duplicates Z: 19 29.188 2.104 0.564 0.894 1.000 0.722 CA 1.500 19 residues pruned to eliminate duplicates Z: 15 18.717 2.126 0.183 0.910 0.929 0.857 CB 1.519 14 residues pruned to eliminate duplicates Z: 71 55.371 2.205 0.722 0.557 0.986 0.729 CA 1.673 71 residues pruned to eliminate duplicates Z: 7 6.489 2.094 0.507 0.403 0.833 0.500 CB 1.115 Z: 18 21.404 1.961 0.392 0.905 1.000 1.000 CB 1.353 18 residues pruned to eliminate duplicates Z: 15 21.195 2.003 0.799 0.544 1.000 0.571 CB 1.506 14 residues pruned to eliminate duplicates Z: 12 28.020 2.132 0.866 0.921 1.000 0.727 CB 1.494 12 residues pruned to eliminate duplicates Z: 13 22.794 2.033 0.585 0.898 1.000 0.917 CB 1.460 13 residues pruned to eliminate duplicates Z: 51 31.880 2.107 0.601 0.500 0.900 0.640 CB 1.485 41 residues pruned to eliminate duplicates Z: 32 30.528 2.118 0.782 0.542 0.935 0.581 CB 1.490 32 residues pruned to eliminate duplicates Z: 15 17.300 2.067 0.364 0.827 0.857 0.786 CA 1.441 15 residues pruned to eliminate duplicates Z: 81 52.130 2.173 0.714 0.524 0.963 0.650 CB 1.587 81 residues pruned to eliminate duplicates Z: 7 9.835 2.023 0.205 0.825 1.000 0.500 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 12.352 2.011 0.677 0.816 0.857 0.714 CA 1.227 8 residues pruned to eliminate duplicates Z: 81 53.745 2.219 0.752 0.516 0.925 0.637 CB 1.644 81 residues pruned to eliminate duplicates Z: 15 27.082 2.191 0.510 0.896 1.000 0.786 CA 1.566 15 residues pruned to eliminate duplicates Z: 16 14.096 1.958 0.666 0.483 0.800 0.467 CA 1.419 16 residues pruned to eliminate duplicates Z: 12 15.101 1.986 0.520 0.813 0.818 0.727 CA 1.404 12 residues pruned to eliminate duplicates Z: 14 28.096 2.110 0.799 0.914 1.000 0.615 CA 1.452 14 residues pruned to eliminate duplicates Z: 18 26.851 1.983 0.894 0.912 0.941 0.647 CB 1.304 18 residues pruned to eliminate duplicates Z: 9 12.381 1.959 0.518 0.896 0.875 0.625 CB 1.205 9 residues pruned to eliminate duplicates Z: 19 31.299 2.181 0.780 0.843 0.889 0.667 CB 1.592 19 residues pruned to eliminate duplicates Z: 14 15.093 1.992 0.699 0.541 0.846 0.538 CB 1.404 14 residues pruned to eliminate duplicates Z: 89 54.254 2.201 0.666 0.518 0.955 0.659 CA 1.623 89 residues pruned to eliminate duplicates Z: 10 25.471 2.132 0.839 0.921 1.000 0.667 CB 1.524 10 residues pruned to eliminate duplicates Z: 11 9.414 1.730 0.450 0.744 0.900 0.500 CA 1.060 11 residues pruned to eliminate duplicates Z: 18 31.250 1.998 1.023 0.892 1.000 0.235 CB 1.347 18 residues pruned to eliminate duplicates Z: 40 42.255 2.216 0.709 0.589 1.000 0.641 CA 1.641 40 residues pruned to eliminate duplicates Z: 9 18.563 1.918 1.216 0.644 1.000 0.875 CB 1.349 12 residues pruned to eliminate duplicates Z: 10 8.412 1.736 0.166 0.772 0.889 0.778 CA 1.225 Z: 9 15.914 2.026 0.423 0.892 1.000 0.750 CA 1.402 12 residues pruned to eliminate duplicates Z: 60 45.070 2.170 0.721 0.499 0.983 0.661 CB 1.600 61 residues pruned to eliminate duplicates Z: 10 19.169 1.923 0.750 0.845 1.000 0.889 CB 1.411 10 residues pruned to eliminate duplicates Z: 11 10.497 1.850 0.432 0.598 0.900 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 13 25.135 2.132 0.640 0.909 1.000 0.750 CA 1.473 13 residues pruned to eliminate duplicates Z: 10 17.539 1.906 1.059 0.569 1.000 0.889 CB 1.394 9 residues pruned to eliminate duplicates Z: 28 33.091 2.047 0.677 0.835 0.926 0.630 CB 1.501 28 residues pruned to eliminate duplicates Z: 77 53.802 2.212 0.712 0.572 0.961 0.737 CB 1.583 77 residues pruned to eliminate duplicates Z: 18 23.701 2.004 0.473 0.930 1.000 0.941 CB 1.362 18 residues pruned to eliminate duplicates Z: 19 31.061 2.142 0.548 0.880 1.000 0.722 CB 1.599 19 residues pruned to eliminate duplicates Z: 28 14.690 1.862 0.518 0.405 0.852 0.444 CB 1.298 Z: 13 17.665 1.845 1.010 0.808 1.000 0.500 CB 1.051 Z: 12 24.114 1.919 1.070 0.926 1.000 0.727 CB 1.283 13 residues pruned to eliminate duplicates Z: 13 22.210 2.094 0.475 0.900 1.000 0.750 CA 1.484 13 residues pruned to eliminate duplicates Z: 11 14.119 2.016 0.743 0.635 0.800 0.600 CA 1.399 11 residues pruned to eliminate duplicates Z: 15 30.807 2.101 0.795 0.914 1.000 0.714 CB 1.543 15 residues pruned to eliminate duplicates Z: 11 15.496 1.935 0.315 0.880 1.000 0.800 CA 1.396 11 residues pruned to eliminate duplicates Z: 11 5.363 1.789 0.572 0.439 0.800 0.600 CB 0.803 10 residues pruned to eliminate duplicates Z: 11 20.562 2.039 0.877 0.847 1.000 0.700 CB 1.262 11 residues pruned to eliminate duplicates Z: 20 14.570 1.921 0.724 0.471 0.842 0.474 CB 1.234 20 residues pruned to eliminate duplicates Z: 21 12.181 1.837 0.818 0.572 0.850 0.650 CB 0.895 Z: 12 23.607 1.988 0.848 0.882 1.000 0.818 CB 1.401 12 residues pruned to eliminate duplicates Z: 8 5.837 1.641 0.666 0.605 0.857 0.571 CB 0.852 5 residues pruned to eliminate duplicates Z: 40 36.310 2.147 0.721 0.565 0.949 0.692 CB 1.557 40 residues pruned to eliminate duplicates Z: 10 10.785 1.628 0.546 0.623 0.889 0.667 CB 1.431 Z: 9 13.055 1.964 0.305 0.831 1.000 0.750 CA 1.353 10 residues pruned to eliminate duplicates Z: 6 9.310 1.689 0.617 0.666 1.000 1.000 CB 1.307 6 residues pruned to eliminate duplicates Z: 20 26.535 1.900 0.638 0.896 1.000 0.842 CB 1.401 20 residues pruned to eliminate duplicates Z: 6 4.089 1.628 0.082 0.449 1.000 0.400 CB 1.094 Z: 15 22.361 2.089 0.464 0.892 0.929 0.571 CB 1.512 15 residues pruned to eliminate duplicates Z: 10 12.190 1.962 0.138 0.900 1.000 1.000 CB 1.299 10 residues pruned to eliminate duplicates Z: 89 56.817 2.208 0.728 0.529 0.943 0.705 CA 1.637 89 residues pruned to eliminate duplicates Z: 11 13.973 1.757 0.444 0.864 0.900 0.700 CA 1.419 10 residues pruned to eliminate duplicates Z: 9 15.378 1.964 0.347 0.902 1.000 0.625 CA 1.466 9 residues pruned to eliminate duplicates Z: 11 14.190 1.718 0.547 0.864 0.900 0.800 CA 1.376 11 residues pruned to eliminate duplicates Z: 9 9.531 1.869 0.439 0.739 0.750 0.625 CB 1.348 9 residues pruned to eliminate duplicates Z: 12 20.999 1.887 0.920 0.894 1.000 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 13 15.557 2.062 0.570 0.511 1.000 0.750 CA 1.372 13 residues pruned to eliminate duplicates Z: 15 20.577 1.878 0.714 0.898 0.929 0.714 CB 1.316 15 residues pruned to eliminate duplicates Z: 15 22.032 1.880 1.217 0.817 0.857 0.643 CB 1.252 13 residues pruned to eliminate duplicates Z: 86 57.896 2.224 0.695 0.548 0.965 0.706 CB 1.648 86 residues pruned to eliminate duplicates Z: 10 15.850 1.985 0.441 0.867 1.000 0.667 CB 1.351 10 residues pruned to eliminate duplicates Z: 12 16.905 1.936 0.530 0.831 1.000 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 10 13.061 1.880 0.943 0.560 0.889 0.778 CA 1.266 10 residues pruned to eliminate duplicates Z: 16 33.191 2.117 0.832 0.933 1.000 0.667 CA 1.543 16 residues pruned to eliminate duplicates Z: 10 11.089 1.975 0.305 0.659 1.000 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 16 18.786 1.959 0.345 0.834 0.933 0.800 CB 1.479 16 residues pruned to eliminate duplicates Z: 88 61.459 2.218 0.760 0.548 0.977 0.690 CB 1.648 88 residues pruned to eliminate duplicates Z: 7 4.981 1.604 0.244 0.619 0.833 0.833 CA 1.092 6 residues pruned to eliminate duplicates Z: 8 4.751 1.860 0.078 0.509 0.857 0.714 CB 1.035 Z: 9 6.898 1.847 0.381 0.500 0.875 0.500 CB 1.093 Z: 12 11.562 1.998 0.441 0.372 0.818 0.636 CA 1.697 12 residues pruned to eliminate duplicates Z: 13 24.774 2.200 0.573 0.931 1.000 0.917 CB 1.444 13 residues pruned to eliminate duplicates Z: 9 5.827 1.659 0.583 0.312 0.750 0.500 CB 1.288 Z: 10 25.794 2.281 0.630 0.899 1.000 0.889 CB 1.653 10 residues pruned to eliminate duplicates Z: 88 55.982 2.159 0.702 0.536 0.966 0.713 CA 1.633 88 residues pruned to eliminate duplicates Z: 58 34.940 2.105 0.730 0.406 0.895 0.596 CB 1.567 74 residues pruned to eliminate duplicates Z: 25 11.326 1.816 0.558 0.475 0.750 0.542 CB 1.117 19 residues pruned to eliminate duplicates Z: 17 31.544 2.078 0.817 0.926 1.000 0.688 CB 1.464 18 residues pruned to eliminate duplicates Z: 13 20.359 2.181 0.337 0.898 0.917 0.833 CB 1.572 13 residues pruned to eliminate duplicates Z: 15 11.152 1.944 0.578 0.353 0.857 0.429 CB 1.328 15 residues pruned to eliminate duplicates Z: 16 15.097 1.916 0.757 0.466 0.933 0.533 CB 1.284 Z: 98 55.144 2.142 0.676 0.532 0.959 0.660 CB 1.577 98 residues pruned to eliminate duplicates Z: 60 46.152 2.133 0.814 0.561 0.898 0.559 CB 1.630 60 residues pruned to eliminate duplicates Z: 50 27.309 2.059 0.591 0.441 0.898 0.592 CB 1.410 50 residues pruned to eliminate duplicates Z: 17 26.617 2.068 0.508 0.918 1.000 1.000 CB 1.505 17 residues pruned to eliminate duplicates Z: 57 44.112 2.205 0.648 0.505 0.982 0.607 CA 1.643 57 residues pruned to eliminate duplicates Z: 61 26.444 1.961 0.454 0.541 0.933 0.567 CB 1.232 49 residues pruned to eliminate duplicates Z: 13 22.594 1.958 1.243 0.933 0.833 0.833 CB 1.244 13 residues pruned to eliminate duplicates Z: 7 3.804 1.603 0.196 0.343 0.833 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 86 58.975 2.233 0.685 0.560 0.976 0.765 CA 1.644 86 residues pruned to eliminate duplicates Z: 11 17.513 2.048 0.687 0.911 0.900 0.700 CB 1.262 11 residues pruned to eliminate duplicates Z: 87 57.863 2.229 0.676 0.547 0.965 0.674 CA 1.652 87 residues pruned to eliminate duplicates Z: 10 16.254 2.132 0.509 0.875 0.889 0.889 CA 1.378 10 residues pruned to eliminate duplicates Z: 14 26.051 2.143 0.613 0.928 1.000 0.769 CB 1.464 14 residues pruned to eliminate duplicates Z: 7 9.545 1.655 0.649 0.721 1.000 0.667 CA 1.169 8 residues pruned to eliminate duplicates Z: 56 26.863 1.952 0.700 0.521 0.927 0.473 CB 1.153 83 residues pruned to eliminate duplicates Z: 10 25.786 2.203 0.898 0.895 1.000 0.778 CA 1.473 10 residues pruned to eliminate duplicates Z: 14 22.444 2.158 0.370 0.934 1.000 0.923 CB 1.468 14 residues pruned to eliminate duplicates Z: 11 13.101 1.896 0.211 0.885 1.000 0.800 CB 1.304 11 residues pruned to eliminate duplicates Z: 11 6.384 1.557 0.266 0.411 0.800 0.500 N 1.406 11 residues pruned to eliminate duplicates Z: 6 4.915 1.697 0.117 0.730 0.800 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 9 13.366 1.903 0.672 0.564 1.000 0.750 CA 1.397 9 residues pruned to eliminate duplicates Z: 89 58.372 2.191 0.718 0.550 0.977 0.716 CB 1.612 89 residues pruned to eliminate duplicates Z: 11 22.167 2.092 0.887 0.881 1.000 0.700 CB 1.285 11 residues pruned to eliminate duplicates Z: 43 36.611 2.117 0.603 0.608 0.952 0.548 CB 1.576 43 residues pruned to eliminate duplicates Z: 59 39.873 2.125 0.690 0.540 0.966 0.638 CB 1.452 55 residues pruned to eliminate duplicates Z: 13 12.422 1.876 0.809 0.588 0.750 0.500 CB 1.295 Z: 10 19.736 2.169 0.580 0.919 1.000 0.778 CA 1.353 10 residues pruned to eliminate duplicates Z: 10 13.034 2.049 0.475 0.505 1.000 0.778 CA 1.431 10 residues pruned to eliminate duplicates Z: 18 28.424 2.034 0.665 0.902 1.000 0.882 CB 1.452 18 residues pruned to eliminate duplicates Z: 7 3.275 1.655 0.162 0.399 0.667 0.500 CA 1.160 Z: 11 8.052 1.611 0.473 0.431 1.000 0.600 CB 1.152 Z: 50 22.931 1.951 0.527 0.517 0.878 0.551 CB 1.232 50 residues pruned to eliminate duplicates Z: 56 45.709 2.218 0.652 0.540 0.982 0.655 CA 1.648 56 residues pruned to eliminate duplicates Z: 28 12.028 1.818 0.563 0.407 0.889 0.519 CB 1.010 41 residues pruned to eliminate duplicates Z: 27 14.714 1.924 0.715 0.386 0.846 0.500 CB 1.167 22 residues pruned to eliminate duplicates Z: 43 40.779 2.211 0.660 0.589 0.952 0.690 CA 1.653 43 residues pruned to eliminate duplicates Z: 7 6.433 1.763 0.015 0.896 1.000 1.000 CB 1.052 Z: 9 7.762 1.848 0.158 0.828 0.875 0.625 CA 1.103 9 residues pruned to eliminate duplicates Z: 89 55.274 2.176 0.691 0.538 0.955 0.693 CA 1.616 89 residues pruned to eliminate duplicates Z: 88 61.209 2.219 0.734 0.539 0.989 0.632 CB 1.660 88 residues pruned to eliminate duplicates Z: 15 13.219 1.880 0.567 0.482 0.857 0.500 CA 1.424 15 residues pruned to eliminate duplicates Z: 10 7.292 1.762 0.356 0.412 1.000 0.667 CB 1.115 10 residues pruned to eliminate duplicates Z: 109 51.032 2.062 0.747 0.499 0.917 0.657 CB 1.489 124 residues pruned to eliminate duplicates Z: 17 28.868 1.970 1.020 0.901 1.000 0.250 CB 1.294 17 residues pruned to eliminate duplicates Z: 8 14.450 2.147 0.407 0.886 1.000 0.714 CA 1.305 8 residues pruned to eliminate duplicates Z: 7 5.890 2.055 0.318 0.506 0.833 0.500 CB 1.060 6 residues pruned to eliminate duplicates Z: 19 25.017 1.949 0.573 0.899 0.944 0.889 CA 1.456 19 residues pruned to eliminate duplicates Z: 20 15.821 2.068 0.443 0.624 0.895 0.368 CB 1.209 20 residues pruned to eliminate duplicates Z: 17 10.369 2.010 0.326 0.500 0.875 0.500 CB 1.112 17 residues pruned to eliminate duplicates Z: 7 8.259 1.697 0.806 0.651 0.833 0.667 CB 1.147 Z: 14 20.190 2.108 0.496 0.907 0.923 0.923 CA 1.367 14 residues pruned to eliminate duplicates Z: 79 54.753 2.189 0.686 0.550 0.962 0.744 CA 1.663 79 residues pruned to eliminate duplicates Z: 6 7.164 1.667 0.793 0.693 1.000 1.000 CB 0.898 Z: 8 14.594 1.905 0.608 0.652 1.000 0.714 CB 1.563 10 residues pruned to eliminate duplicates Z: 38 27.909 2.092 0.672 0.509 0.919 0.622 CA 1.415 38 residues pruned to eliminate duplicates Z: 7 2.437 1.717 0.162 0.272 0.833 0.500 CB 0.775 Z: 38 27.763 1.971 0.795 0.596 0.919 0.459 CB 1.281 38 residues pruned to eliminate duplicates Z: 8 9.736 1.900 0.157 0.758 1.000 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 107 58.003 2.163 0.710 0.531 0.953 0.670 CB 1.552 102 residues pruned to eliminate duplicates Z: 62 38.705 2.111 0.787 0.476 0.934 0.623 CB 1.440 62 residues pruned to eliminate duplicates Z: 7 5.435 1.745 0.044 0.840 1.000 0.667 CB 0.909 7 residues pruned to eliminate duplicates Z: 11 12.806 1.977 0.654 0.671 1.000 0.800 CB 1.058 11 residues pruned to eliminate duplicates Z: 61 29.712 1.969 0.700 0.539 0.900 0.550 CB 1.226 61 residues pruned to eliminate duplicates Z: 15 17.382 1.877 0.658 0.827 1.000 0.857 CB 1.126 15 residues pruned to eliminate duplicates Z: 26 15.551 1.939 0.477 0.516 0.880 0.640 CB 1.215 26 residues pruned to eliminate duplicates Z: 61 23.941 1.930 0.450 0.525 0.900 0.617 CB 1.197 61 residues pruned to eliminate duplicates Z: 87 52.394 2.183 0.631 0.545 0.953 0.709 CB 1.592 87 residues pruned to eliminate duplicates Z: 6 2.980 1.544 0.328 0.432 0.600 0.400 N 1.163 6 residues pruned to eliminate duplicates Z: 9 5.514 1.753 0.476 0.655 0.875 0.875 CB 0.745 Z: 8 6.525 1.654 0.326 0.880 1.000 0.857 CB 0.815 7 residues pruned to eliminate duplicates Z: 8 16.261 2.160 0.490 0.880 1.000 0.857 CA 1.383 8 residues pruned to eliminate duplicates Z: 86 54.090 2.205 0.663 0.553 0.941 0.682 CA 1.615 86 residues pruned to eliminate duplicates Z: 8 4.050 1.531 0.147 0.544 0.857 0.714 CB 0.974 Z: 82 58.406 2.224 0.687 0.551 0.975 0.741 CB 1.688 82 residues pruned to eliminate duplicates Z: 12 3.994 1.624 -0.010 0.648 0.818 0.818 CB 0.797 9 residues pruned to eliminate duplicates Z: 7 3.116 1.744 -0.202 0.530 0.833 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 8 2.560 1.684 0.077 0.210 0.857 0.000 CB 0.877 Z: 12 21.885 1.984 0.764 0.872 1.000 0.818 CB 1.374 21 residues pruned to eliminate duplicates Z: 23 14.394 1.882 0.505 0.493 0.909 0.591 CB 1.200 23 residues pruned to eliminate duplicates Z: 18 10.087 1.902 0.471 0.478 0.824 0.471 CB 1.085 23 residues pruned to eliminate duplicates Z: 9 15.410 1.863 1.269 0.908 1.000 0.625 CB 0.915 9 residues pruned to eliminate duplicates Z: 12 11.510 1.837 0.640 0.571 0.909 0.455 CB 1.183 11 residues pruned to eliminate duplicates Z: 9 5.698 1.682 0.086 0.577 1.000 0.750 CB 1.024 7 residues pruned to eliminate duplicates Z: 63 27.048 1.957 0.605 0.559 0.887 0.645 CB 1.165 63 residues pruned to eliminate duplicates Z: 58 24.620 1.959 0.471 0.514 0.895 0.596 CB 1.248 58 residues pruned to eliminate duplicates Z: 7 2.060 1.488 0.062 0.248 0.667 0.500 N 1.067 7 residues pruned to eliminate duplicates Z: 23 25.131 2.030 0.939 0.690 0.909 0.409 CB 1.258 23 residues pruned to eliminate duplicates Z: 25 11.959 1.844 0.541 0.446 0.750 0.542 CB 1.211 25 residues pruned to eliminate duplicates 7 1.657 1.379 -0.004 0.404 0.667 0.500 CB 0.818 ? Z: 12 7.661 1.737 0.345 0.435 0.818 0.545 CB 1.292 12 residues pruned to eliminate duplicates Z: 55 30.029 2.028 0.504 0.447 0.926 0.648 CB 1.527 55 residues pruned to eliminate duplicates Z: 9 14.625 1.802 0.495 0.711 1.000 0.750 CB 1.585 10 residues pruned to eliminate duplicates Z: 18 30.142 2.103 0.842 0.885 0.882 0.824 CB 1.544 18 residues pruned to eliminate duplicates Z: 13 19.294 2.168 0.353 0.890 0.833 0.750 CA 1.640 13 residues pruned to eliminate duplicates Z: 21 22.025 2.080 0.672 0.468 1.000 0.500 CA 1.462 21 residues pruned to eliminate duplicates Z: 10 6.367 1.604 0.350 0.635 0.889 0.667 CB 0.972 10 residues pruned to eliminate duplicates Z: 6 4.930 1.607 0.466 0.505 0.800 0.400 CA 1.164 6 residues pruned to eliminate duplicates Z: 11 4.005 1.564 0.227 0.279 0.800 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 32 13.761 1.872 0.496 0.448 0.871 0.452 CB 1.069 32 residues pruned to eliminate duplicates Z: 83 49.531 2.161 0.622 0.516 0.963 0.646 CB 1.594 83 residues pruned to eliminate duplicates Z: 14 23.600 2.153 0.791 0.875 0.846 0.615 CB 1.459 14 residues pruned to eliminate duplicates Z: 8 3.541 1.394 0.589 0.219 0.857 0.429 C 0.981 Z: 15 23.806 2.088 0.540 0.898 0.929 0.857 CB 1.524 15 residues pruned to eliminate duplicates Z: 9 7.740 1.703 0.311 0.592 1.000 0.500 CB 1.122 10 residues pruned to eliminate duplicates Z: 9 7.153 1.642 0.317 0.871 1.000 0.500 CB 0.853 8 residues pruned to eliminate duplicates Z: 10 4.295 1.660 0.155 0.483 0.667 0.556 CB 1.139 Z: 8 6.655 1.954 0.389 0.396 0.714 0.429 CB 1.448 8 residues pruned to eliminate duplicates Z: 61 27.551 1.963 0.547 0.543 0.900 0.583 CB 1.247 61 residues pruned to eliminate duplicates Z: 12 12.911 2.018 0.326 0.457 1.000 0.545 CA 1.520 12 residues pruned to eliminate duplicates Z: 7 11.923 1.885 0.460 0.753 1.000 1.000 CB 1.412 10 residues pruned to eliminate duplicates Z: 46 29.627 2.076 0.490 0.527 0.933 0.622 CA 1.489 46 residues pruned to eliminate duplicates Z: 9 19.029 2.265 0.523 0.889 0.875 0.750 CA 1.604 9 residues pruned to eliminate duplicates Z: 12 12.612 1.992 0.548 0.452 0.909 0.727 CB 1.425 12 residues pruned to eliminate duplicates Z: 9 3.960 1.725 0.221 0.390 0.875 0.375 CB 0.854 Z: 12 12.741 1.973 0.634 0.526 0.818 0.636 CB 1.419 15 residues pruned to eliminate duplicates Z: 86 57.632 2.210 0.749 0.522 0.976 0.682 CA 1.620 86 residues pruned to eliminate duplicates Z: 32 14.604 1.899 0.601 0.484 0.806 0.484 CB 1.087 32 residues pruned to eliminate duplicates Z: 8 6.654 1.711 0.116 0.657 1.000 0.714 CB 1.138 10 residues pruned to eliminate duplicates Z: 13 5.942 1.435 0.700 0.365 0.667 0.417 CB 1.220 6 residues pruned to eliminate duplicates Z: 97 58.336 2.202 0.710 0.536 0.958 0.667 CB 1.593 97 residues pruned to eliminate duplicates Z: 16 24.750 2.053 0.563 0.853 0.933 0.800 CB 1.577 16 residues pruned to eliminate duplicates Z: 6 2.081 1.239 -0.054 0.677 0.800 0.600 CB 0.843 Z: 9 6.971 1.675 0.315 0.507 1.000 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 19 14.711 1.927 0.442 0.460 0.944 0.556 CB 1.376 13 residues pruned to eliminate duplicates Z: 6 2.261 1.404 -0.010 0.380 0.800 0.400 O 1.034 Z: 31 22.920 2.024 0.655 0.525 0.800 0.633 CA 1.524 39 residues pruned to eliminate duplicates Z: 15 10.985 1.928 0.391 0.464 0.929 0.357 CB 1.223 15 residues pruned to eliminate duplicates Z: 6 2.006 1.308 0.526 0.269 0.600 0.400 CB 0.974 Z: 18 28.562 1.999 0.700 0.891 1.000 0.765 CB 1.465 18 residues pruned to eliminate duplicates Z: 15 21.489 2.083 0.522 0.888 0.929 0.786 CB 1.406 15 residues pruned to eliminate duplicates Z: 9 9.810 1.796 0.463 0.581 0.875 0.500 CA 1.396 9 residues pruned to eliminate duplicates Z: 6 8.440 1.638 0.450 0.759 1.000 0.800 CA 1.262 6 residues pruned to eliminate duplicates Z: 82 47.195 2.146 0.649 0.513 0.926 0.679 CB 1.580 82 residues pruned to eliminate duplicates Z: 87 59.705 2.216 0.753 0.553 0.953 0.698 CB 1.650 87 residues pruned to eliminate duplicates Z: 6 9.284 2.005 0.097 0.780 1.000 0.800 CB 1.475 6 residues pruned to eliminate duplicates Z: 41 39.240 2.138 0.724 0.542 1.000 0.650 CA 1.615 41 residues pruned to eliminate duplicates Z: 6 3.936 1.547 0.255 0.428 1.000 0.600 CB 0.977 Z: 11 17.893 1.946 0.634 0.906 1.000 0.900 CA 1.266 11 residues pruned to eliminate duplicates Z: 9 9.244 1.814 0.427 0.523 1.000 0.750 CB 1.235 9 residues pruned to eliminate duplicates Z: 14 7.816 1.876 0.164 0.350 0.769 0.385 CB 1.517 10 residues pruned to eliminate duplicates Z: 16 13.652 2.043 0.306 0.432 1.000 0.800 CA 1.418 16 residues pruned to eliminate duplicates Z: 12 5.057 1.534 0.481 0.342 0.727 0.455 CB 1.097 12 residues pruned to eliminate duplicates Z: 16 14.785 1.927 0.588 0.463 1.000 0.667 CB 1.295 20 residues pruned to eliminate duplicates Z: 9 6.787 1.732 0.869 0.424 0.750 0.625 CB 1.070 9 residues pruned to eliminate duplicates Z: 35 32.131 2.096 0.741 0.578 0.941 0.676 CB 1.488 35 residues pruned to eliminate duplicates Z: 18 30.400 1.962 0.864 0.922 1.000 0.647 CB 1.419 18 residues pruned to eliminate duplicates Z: 7 8.789 1.696 0.693 0.633 0.833 0.667 CA 1.324 7 residues pruned to eliminate duplicates Z: 12 5.351 1.692 0.106 0.569 0.636 0.364 CB 1.266 12 residues pruned to eliminate duplicates Z: 9 2.460 1.602 0.405 0.263 0.750 0.375 CB 0.675 9 residues pruned to eliminate duplicates Z: 14 22.763 2.150 0.359 0.906 1.000 0.769 CB 1.538 14 residues pruned to eliminate duplicates Z: 17 15.084 1.843 0.893 0.533 0.875 0.688 CB 1.196 18 residues pruned to eliminate duplicates Z: 25 16.974 2.001 0.710 0.522 0.875 0.667 CB 1.133 25 residues pruned to eliminate duplicates Z: 49 40.104 2.168 0.776 0.592 0.896 0.667 CA 1.537 49 residues pruned to eliminate duplicates Z: 6 4.517 1.651 0.145 0.605 0.800 0.400 CB 1.209 Z: 6 2.513 1.597 -0.173 0.493 0.800 0.400 CB 1.071 Z: 88 46.540 2.117 0.556 0.545 0.920 0.678 CB 1.576 111 residues pruned to eliminate duplicates Z: 67 47.539 2.184 0.624 0.506 0.970 0.682 CA 1.690 67 residues pruned to eliminate duplicates Z: 7 2.442 1.527 0.074 0.423 0.833 0.333 CB 0.790 Z: 20 18.934 1.985 0.803 0.466 0.895 0.579 CA 1.403 20 residues pruned to eliminate duplicates Z: 7 3.818 1.798 0.757 0.536 0.833 0.500 CB 0.571 7 residues pruned to eliminate duplicates Z: 7 5.844 1.632 0.478 0.855 1.000 0.500 CB 0.730 7 residues pruned to eliminate duplicates Z: 11 7.267 1.778 0.491 0.434 0.800 0.600 CB 1.160 9 residues pruned to eliminate duplicates Z: 9 11.299 1.818 0.845 0.836 0.875 0.625 CB 1.019 9 residues pruned to eliminate duplicates Z: 102 52.954 2.117 0.689 0.502 0.931 0.604 CB 1.581 102 residues pruned to eliminate duplicates Z: 26 15.038 1.966 0.441 0.470 0.920 0.600 CB 1.189 26 residues pruned to eliminate duplicates Z: 89 59.343 2.195 0.762 0.534 0.966 0.659 CB 1.638 89 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 3.944 1.539 0.365 0.417 0.750 0.375 CB 0.966 5 residues pruned to eliminate duplicates Z: 6 3.474 1.419 0.219 0.455 1.000 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 10 5.368 1.720 0.208 0.366 0.889 0.444 CB 1.119 10 residues pruned to eliminate duplicates Z: 9 4.576 1.700 -0.038 0.457 1.000 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 7 2.643 1.760 0.075 0.281 0.833 0.333 CB 0.876 7 residues pruned to eliminate duplicates Z: 9 6.238 1.702 0.300 0.522 1.000 0.750 CB 0.975 9 residues pruned to eliminate duplicates Z: 11 7.308 1.761 0.461 0.453 0.800 0.600 CB 1.178 8 residues pruned to eliminate duplicates Z: 15 27.371 2.138 0.733 0.850 1.000 0.786 CB 1.462 Z: 16 20.510 2.049 0.434 0.774 1.000 0.733 CB 1.415 15 residues pruned to eliminate duplicates Z: 14 23.778 2.184 0.436 0.916 1.000 0.846 CB 1.485 16 residues pruned to eliminate duplicates Z: 14 23.947 2.158 0.584 0.899 0.923 0.769 CB 1.505 14 residues pruned to eliminate duplicates Z: 21 20.613 2.108 0.465 0.684 0.900 0.800 CB 1.400 21 residues pruned to eliminate duplicates Z: 22 21.700 2.108 0.437 0.676 0.952 0.857 CB 1.395 22 residues pruned to eliminate duplicates Z: 21 22.912 2.152 0.518 0.691 0.950 0.650 CB 1.387 20 residues pruned to eliminate duplicates Z: 15 24.509 2.127 0.436 0.929 1.000 1.000 CB 1.501 15 residues pruned to eliminate duplicates Z: 22 20.333 2.126 0.462 0.661 0.905 0.714 CB 1.359 22 residues pruned to eliminate duplicates Z: 22 21.551 2.091 0.525 0.652 0.905 0.667 CB 1.415 22 residues pruned to eliminate duplicates Z: 20 20.854 2.139 0.391 0.726 0.947 0.737 CB 1.384 20 residues pruned to eliminate duplicates Z: 14 25.438 2.186 0.478 0.926 1.000 0.923 CB 1.530 14 residues pruned to eliminate duplicates Z: 22 20.315 2.065 0.473 0.612 0.905 0.571 CB 1.448 22 residues pruned to eliminate duplicates Z: 22 17.771 2.113 0.429 0.614 0.905 0.571 CB 1.274 22 residues pruned to eliminate duplicates Z: 19 19.615 2.130 0.460 0.679 0.944 0.722 CB 1.335 19 residues pruned to eliminate duplicates Z: 22 18.640 2.052 0.547 0.607 0.857 0.667 CB 1.350 22 residues pruned to eliminate duplicates Z: 21 19.362 2.124 0.384 0.685 0.900 0.750 CB 1.380 21 residues pruned to eliminate duplicates Z: 19 22.707 2.160 0.508 0.756 0.944 0.722 CB 1.386 19 residues pruned to eliminate duplicates Z: 22 21.642 2.060 0.552 0.656 0.905 0.810 CB 1.412 22 residues pruned to eliminate duplicates Z: 15 6.026 1.652 0.264 0.343 0.786 0.571 CB 1.164 15 residues pruned to eliminate duplicates Z: 31 25.153 2.088 0.591 0.681 0.900 0.667 CB 1.300 27 residues pruned to eliminate duplicates Z: 10 16.304 2.061 0.464 0.793 1.000 0.889 CB 1.393 11 residues pruned to eliminate duplicates Z: 10 13.546 1.944 0.417 0.891 1.000 0.778 CB 1.178 10 residues pruned to eliminate duplicates Z: 12 15.939 2.011 0.461 0.664 1.000 0.636 CB 1.406 12 residues pruned to eliminate duplicates Z: 12 13.555 1.933 0.339 0.784 0.909 0.727 CB 1.352 12 residues pruned to eliminate duplicates Z: 12 12.945 1.989 0.184 0.804 1.000 0.727 CB 1.272 12 residues pruned to eliminate duplicates Z: 15 10.792 1.837 0.641 0.599 0.786 0.571 CB 1.108 15 residues pruned to eliminate duplicates Z: 12 17.293 2.016 0.591 0.756 0.909 0.727 CB 1.423 11 residues pruned to eliminate duplicates Z: 10 18.851 2.007 0.663 0.892 1.000 0.778 CB 1.352 10 residues pruned to eliminate duplicates Z: 11 16.760 2.062 0.591 0.778 0.900 0.700 CB 1.405 11 residues pruned to eliminate duplicates Z: 11 15.802 2.064 0.344 0.806 1.000 0.800 CB 1.379 11 residues pruned to eliminate duplicates Z: 10 13.134 1.766 0.603 0.642 0.889 0.667 O 1.524 10 residues pruned to eliminate duplicates Z: 6 4.222 1.403 0.748 0.373 0.800 0.400 C 1.103 6 residues pruned to eliminate duplicates Z: 9 14.443 1.822 0.689 0.659 0.875 0.875 O 1.635 9 residues pruned to eliminate duplicates Z: 6 5.719 1.734 0.576 0.272 1.000 0.800 N 1.212 6 residues pruned to eliminate duplicates Z: 86 56.504 2.230 0.639 0.535 0.976 0.729 CB 1.659 86 residues pruned to eliminate duplicates Z: 87 59.520 2.230 0.721 0.543 0.965 0.709 CB 1.661 87 residues pruned to eliminate duplicates Z: 100 55.345 2.161 0.673 0.521 0.929 0.697 CA 1.622 100 residues pruned to eliminate duplicates Z: 86 58.068 2.223 0.708 0.554 0.953 0.694 CA 1.652 86 residues pruned to eliminate duplicates Z: 88 55.549 2.208 0.709 0.517 0.954 0.598 CB 1.627 88 residues pruned to eliminate duplicates Z: 88 56.922 2.205 0.678 0.524 0.977 0.621 CB 1.649 88 residues pruned to eliminate duplicates Z: 88 55.681 2.223 0.689 0.532 0.931 0.690 CB 1.655 88 residues pruned to eliminate duplicates Z: 30 32.689 2.142 0.626 0.623 0.966 0.690 CA 1.607 30 residues pruned to eliminate duplicates Z: 88 54.915 2.206 0.624 0.527 0.977 0.655 CA 1.638 88 residues pruned to eliminate duplicates Z: 87 56.564 2.201 0.660 0.539 0.977 0.663 CB 1.645 87 residues pruned to eliminate duplicates Z: 81 57.720 2.209 0.760 0.536 0.963 0.650 CA 1.664 81 residues pruned to eliminate duplicates Z: 87 53.551 2.207 0.644 0.523 0.953 0.640 CB 1.632 87 residues pruned to eliminate duplicates Z: 86 57.601 2.192 0.787 0.533 0.953 0.659 CB 1.620 86 residues pruned to eliminate duplicates Z: 89 58.402 2.201 0.777 0.533 0.932 0.682 CB 1.653 89 residues pruned to eliminate duplicates Z: 85 52.860 2.193 0.675 0.518 0.940 0.655 CB 1.639 85 residues pruned to eliminate duplicates Z: 87 60.197 2.223 0.758 0.552 0.953 0.709 CB 1.656 87 residues pruned to eliminate duplicates Z: 90 54.562 2.178 0.688 0.510 0.966 0.685 CB 1.613 90 residues pruned to eliminate duplicates Z: 88 55.994 2.208 0.706 0.522 0.954 0.678 CB 1.636 88 residues pruned to eliminate duplicates Z: 86 58.967 2.236 0.684 0.550 0.976 0.659 CB 1.657 86 residues pruned to eliminate duplicates Z: 87 61.877 2.230 0.774 0.555 0.965 0.698 CB 1.657 87 residues pruned to eliminate duplicates Z: 99 51.615 2.154 0.688 0.512 0.918 0.602 CB 1.542 99 residues pruned to eliminate duplicates Z: 85 56.242 2.216 0.691 0.524 0.976 0.714 CB 1.639 85 residues pruned to eliminate duplicates Z: 88 59.343 2.218 0.749 0.533 0.954 0.690 CB 1.664 88 residues pruned to eliminate duplicates Z: 95 54.716 2.155 0.720 0.507 0.936 0.596 CB 1.615 95 residues pruned to eliminate duplicates Z: 43 42.722 2.244 0.671 0.564 0.952 0.643 CA 1.735 43 residues pruned to eliminate duplicates Z: 88 57.658 2.187 0.726 0.518 0.989 0.575 CA 1.627 88 residues pruned to eliminate duplicates Z: 79 53.344 2.217 0.638 0.538 0.962 0.679 CB 1.667 79 residues pruned to eliminate duplicates Z: 88 57.353 2.201 0.727 0.537 0.966 0.678 CB 1.615 88 residues pruned to eliminate duplicates Z: 86 60.017 2.232 0.763 0.549 0.953 0.741 CA 1.656 86 residues pruned to eliminate duplicates Z: 89 56.539 2.206 0.750 0.522 0.943 0.636 CB 1.619 89 residues pruned to eliminate duplicates Z: 109 56.474 2.141 0.726 0.521 0.926 0.565 CB 1.557 109 residues pruned to eliminate duplicates Z: 88 59.470 2.212 0.732 0.542 0.966 0.678 CB 1.654 88 residues pruned to eliminate duplicates Z: 90 56.196 2.188 0.743 0.518 0.944 0.640 CB 1.625 90 residues pruned to eliminate duplicates Z: 61 41.708 2.181 0.751 0.448 0.950 0.633 CB 1.565 61 residues pruned to eliminate duplicates Z: 87 61.473 2.223 0.785 0.543 0.965 0.733 CB 1.659 87 residues pruned to eliminate duplicates Z: 86 63.012 2.232 0.777 0.548 1.000 0.671 CB 1.644 86 residues pruned to eliminate duplicates Z: 88 55.458 2.193 0.727 0.517 0.954 0.655 CB 1.618 88 residues pruned to eliminate duplicates Z: 89 57.914 2.191 0.715 0.530 0.977 0.648 CB 1.632 89 residues pruned to eliminate duplicates Z: 99 58.147 2.175 0.687 0.534 0.959 0.663 CB 1.614 99 residues pruned to eliminate duplicates Z: 90 57.336 2.206 0.701 0.528 0.966 0.663 CB 1.631 90 residues pruned to eliminate duplicates Z: 87 56.402 2.217 0.671 0.542 0.965 0.663 CB 1.634 87 residues pruned to eliminate duplicates Z: 87 58.236 2.207 0.729 0.538 0.977 0.709 CB 1.623 87 residues pruned to eliminate duplicates Z: 88 60.490 2.206 0.735 0.538 0.989 0.690 CB 1.652 88 residues pruned to eliminate duplicates Z: 90 57.421 2.195 0.746 0.549 0.933 0.697 CB 1.623 90 residues pruned to eliminate duplicates Z: 103 54.625 2.143 0.707 0.509 0.941 0.647 CB 1.556 103 residues pruned to eliminate duplicates Z: 88 56.634 2.218 0.662 0.542 0.966 0.678 CB 1.638 88 residues pruned to eliminate duplicates Z: 87 58.660 2.231 0.704 0.535 0.965 0.709 CA 1.666 87 residues pruned to eliminate duplicates Z: 86 61.972 2.239 0.760 0.540 0.988 0.659 CA 1.661 86 residues pruned to eliminate duplicates Z: 90 59.554 2.199 0.737 0.544 0.955 0.674 CB 1.658 90 residues pruned to eliminate duplicates Z: 86 57.654 2.225 0.710 0.531 0.976 0.647 CA 1.632 86 residues pruned to eliminate duplicates Z: 89 58.703 2.212 0.743 0.537 0.955 0.625 CB 1.639 89 residues pruned to eliminate duplicates Z: 77 59.836 2.227 0.841 0.545 0.987 0.697 CB 1.623 77 residues pruned to eliminate duplicates Z: 100 58.478 2.179 0.694 0.553 0.949 0.697 CB 1.593 100 residues pruned to eliminate duplicates Z: 100 57.570 2.184 0.682 0.538 0.939 0.657 CB 1.614 101 residues pruned to eliminate duplicates Z: 6 6.163 1.617 0.649 0.381 1.000 0.600 N 1.175 6 residues pruned to eliminate duplicates Z: 103 52.815 2.146 0.682 0.488 0.922 0.618 CB 1.591 103 residues pruned to eliminate duplicates Z: 88 58.854 2.208 0.739 0.526 0.966 0.667 CB 1.659 88 residues pruned to eliminate duplicates Z: 86 59.476 2.231 0.733 0.539 0.965 0.659 CA 1.665 86 residues pruned to eliminate duplicates Z: 39 33.044 2.119 0.748 0.555 0.921 0.684 CA 1.489 39 residues pruned to eliminate duplicates Z: 98 55.289 2.153 0.677 0.536 0.948 0.629 CB 1.583 98 residues pruned to eliminate duplicates Z: 88 60.501 2.215 0.735 0.549 0.977 0.632 CB 1.647 88 residues pruned to eliminate duplicates Z: 99 62.182 2.184 0.765 0.538 0.980 0.633 CB 1.602 99 residues pruned to eliminate duplicates Z: 12 19.891 1.858 1.280 0.815 0.909 0.636 CA 1.184 12 residues pruned to eliminate duplicates Z: 88 59.117 2.212 0.756 0.534 0.954 0.667 CA 1.655 88 residues pruned to eliminate duplicates Z: 88 62.095 2.220 0.775 0.545 0.977 0.667 CB 1.655 88 residues pruned to eliminate duplicates Z: 90 58.681 2.179 0.752 0.534 0.966 0.697 CA 1.631 90 residues pruned to eliminate duplicates Z: 86 60.443 2.233 0.742 0.539 0.988 0.671 CA 1.641 86 residues pruned to eliminate duplicates Z: 87 61.543 2.227 0.743 0.546 0.977 0.651 CB 1.673 87 residues pruned to eliminate duplicates Z: 89 57.120 2.194 0.690 0.539 0.955 0.636 CB 1.657 89 residues pruned to eliminate duplicates Z: 79 56.774 2.233 0.722 0.534 0.974 0.692 CB 1.659 79 residues pruned to eliminate duplicates Z: 86 61.326 2.236 0.746 0.540 0.988 0.694 CA 1.658 86 residues pruned to eliminate duplicates Z: 88 59.590 2.213 0.705 0.538 0.977 0.644 CB 1.669 88 residues pruned to eliminate duplicates Z: 86 59.560 2.231 0.751 0.547 0.965 0.635 CB 1.638 86 residues pruned to eliminate duplicates Z: 98 58.910 2.194 0.682 0.538 0.969 0.619 CB 1.611 98 residues pruned to eliminate duplicates Z: 114 53.642 2.158 0.646 0.483 0.929 0.637 CB 1.556 114 residues pruned to eliminate duplicates Z: 87 61.399 2.234 0.734 0.554 0.977 0.721 CB 1.661 87 residues pruned to eliminate duplicates Z: 90 55.118 2.192 0.671 0.533 0.944 0.652 CB 1.637 90 residues pruned to eliminate duplicates Z: 11 9.957 2.018 0.634 0.482 0.800 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 88 59.204 2.218 0.725 0.536 0.966 0.678 CB 1.659 88 residues pruned to eliminate duplicates Z: 87 59.347 2.231 0.735 0.547 0.953 0.698 CB 1.656 87 residues pruned to eliminate duplicates Z: 87 63.313 2.237 0.758 0.559 0.988 0.686 CA 1.658 87 residues pruned to eliminate duplicates Z: 14 12.327 1.805 0.668 0.540 0.923 0.692 CB 1.183 14 residues pruned to eliminate duplicates Z: 138 66.654 2.202 0.616 0.548 0.949 0.723 CA 1.609 162 residues pruned to eliminate duplicates Z: 12 18.220 2.040 0.532 0.798 0.909 0.727 CA 1.490 12 residues pruned to eliminate duplicates Z: 91 45.038 2.097 0.529 0.555 0.944 0.711 CB 1.486 91 residues pruned to eliminate duplicates Z: 23 21.923 2.129 0.438 0.638 0.955 0.818 CA 1.406 23 residues pruned to eliminate duplicates Z: 51 40.809 2.143 0.676 0.586 0.960 0.640 CB 1.541 51 residues pruned to eliminate duplicates Z: 61 36.564 2.126 0.523 0.537 0.933 0.700 CA 1.507 61 residues pruned to eliminate duplicates Z: 61 34.552 2.107 0.439 0.520 0.967 0.667 CA 1.492 61 residues pruned to eliminate duplicates Z: 56 35.172 2.114 0.476 0.560 0.945 0.709 CA 1.517 56 residues pruned to eliminate duplicates Z: 63 35.888 2.116 0.436 0.542 0.935 0.629 CB 1.538 63 residues pruned to eliminate duplicates Z: 60 37.803 2.099 0.645 0.553 0.915 0.644 CB 1.478 60 residues pruned to eliminate duplicates Z: 51 37.361 2.171 0.612 0.578 0.900 0.700 CA 1.556 51 residues pruned to eliminate duplicates Z: 53 30.063 2.099 0.522 0.503 0.846 0.596 CA 1.537 53 residues pruned to eliminate duplicates Z: 51 36.931 2.172 0.558 0.595 0.900 0.660 CA 1.567 51 residues pruned to eliminate duplicates Z: 66 37.189 2.112 0.628 0.521 0.908 0.615 CB 1.447 66 residues pruned to eliminate duplicates Z: 50 34.891 2.175 0.538 0.583 0.918 0.755 CA 1.498 50 residues pruned to eliminate duplicates Z: 54 32.126 2.055 0.545 0.484 0.943 0.623 CA 1.498 54 residues pruned to eliminate duplicates Z: 55 36.660 2.141 0.600 0.564 0.870 0.759 CA 1.572 55 residues pruned to eliminate duplicates Z: 51 38.701 2.168 0.626 0.589 0.940 0.740 CA 1.517 51 residues pruned to eliminate duplicates Z: 54 23.591 1.991 0.596 0.379 0.849 0.566 CB 1.366 54 residues pruned to eliminate duplicates Z: 65 40.984 2.107 0.613 0.555 0.953 0.625 CA 1.499 65 residues pruned to eliminate duplicates Z: 80 42.579 2.081 0.603 0.531 0.949 0.608 CB 1.467 82 residues pruned to eliminate duplicates Z: 8 16.391 2.169 0.591 0.841 1.000 0.714 CA 1.339 8 residues pruned to eliminate duplicates Z: 57 38.785 2.139 0.611 0.556 0.946 0.679 CA 1.506 57 residues pruned to eliminate duplicates Z: 55 39.999 2.135 0.680 0.573 0.926 0.704 CA 1.527 55 residues pruned to eliminate duplicates Z: 43 33.710 2.115 0.714 0.538 0.929 0.619 CB 1.489 43 residues pruned to eliminate duplicates Z: 55 33.599 2.062 0.639 0.509 0.870 0.574 CB 1.540 55 residues pruned to eliminate duplicates Z: 52 31.342 2.094 0.552 0.481 0.922 0.529 CA 1.493 52 residues pruned to eliminate duplicates Z: 39 34.550 2.210 0.598 0.561 0.974 0.737 CA 1.535 39 residues pruned to eliminate duplicates Z: 50 33.705 2.140 0.574 0.503 0.939 0.633 CB 1.518 50 residues pruned to eliminate duplicates Z: 140 69.695 2.163 0.750 0.540 0.950 0.669 CB 1.581 140 residues pruned to eliminate duplicates Z: 42 35.049 2.137 0.679 0.550 0.927 0.537 CA 1.567 42 residues pruned to eliminate duplicates Z: 54 40.750 2.145 0.697 0.566 0.925 0.660 CA 1.561 54 residues pruned to eliminate duplicates Z: 35 31.123 2.101 0.708 0.563 0.882 0.618 CA 1.585 35 residues pruned to eliminate duplicates Z: 46 32.245 2.099 0.631 0.535 0.889 0.600 CB 1.526 46 residues pruned to eliminate duplicates Z: 31 26.737 2.074 0.664 0.524 0.900 0.667 CA 1.534 31 residues pruned to eliminate duplicates Z: 55 45.294 2.138 0.808 0.567 0.963 0.574 CB 1.552 55 residues pruned to eliminate duplicates Z: 53 37.674 2.126 0.601 0.569 0.942 0.596 CA 1.525 53 residues pruned to eliminate duplicates Z: 40 39.572 2.186 0.794 0.555 1.000 0.667 CA 1.532 40 residues pruned to eliminate duplicates Z: 51 36.099 2.105 0.646 0.524 0.960 0.620 CA 1.499 51 residues pruned to eliminate duplicates Z: 83 45.251 2.082 0.689 0.535 0.951 0.573 CB 1.444 83 residues pruned to eliminate duplicates Z: 51 36.233 2.165 0.538 0.585 0.920 0.620 CA 1.541 51 residues pruned to eliminate duplicates Z: 33 20.375 2.060 0.414 0.465 0.906 0.562 CA 1.414 33 residues pruned to eliminate duplicates Z: 44 30.035 2.086 0.610 0.507 0.930 0.628 CA 1.456 44 residues pruned to eliminate duplicates Z: 42 32.323 2.122 0.559 0.522 0.951 0.610 CA 1.568 42 residues pruned to eliminate duplicates Z: 29 25.474 2.135 0.572 0.571 0.893 0.714 CA 1.501 29 residues pruned to eliminate duplicates Z: 14 11.666 2.035 0.313 0.435 0.923 0.769 CA 1.403 14 residues pruned to eliminate duplicates Z: 31 22.493 2.052 0.490 0.527 0.867 0.733 CA 1.509 31 residues pruned to eliminate duplicates Z: 43 34.649 2.115 0.641 0.535 0.952 0.690 CA 1.563 43 residues pruned to eliminate duplicates Z: 90 44.397 2.088 0.612 0.555 0.921 0.551 CB 1.439 90 residues pruned to eliminate duplicates Z: 29 26.897 2.146 0.549 0.530 0.929 0.643 CA 1.598 29 residues pruned to eliminate duplicates Z: 69 31.521 2.037 0.479 0.506 0.882 0.559 CB 1.430 69 residues pruned to eliminate duplicates Z: 93 41.890 2.051 0.555 0.548 0.902 0.620 CB 1.449 93 residues pruned to eliminate duplicates Z: 144 70.536 2.178 0.730 0.539 0.944 0.727 CB 1.595 144 residues pruned to eliminate duplicates Z: 59 29.045 1.991 0.619 0.563 0.914 0.603 CB 1.218 60 residues pruned to eliminate duplicates Z: 7 6.212 1.946 -0.039 0.467 1.000 0.333 CB 1.402 7 residues pruned to eliminate duplicates Z: 49 20.265 1.899 0.523 0.506 0.833 0.562 CB 1.206 49 residues pruned to eliminate duplicates Z: 57 25.930 1.927 0.668 0.514 0.875 0.607 CB 1.215 57 residues pruned to eliminate duplicates Z: 47 25.173 2.016 0.502 0.556 0.935 0.652 CB 1.241 47 residues pruned to eliminate duplicates Z: 36 24.940 2.039 0.491 0.597 0.971 0.686 CB 1.301 36 residues pruned to eliminate duplicates Z: 63 27.845 1.957 0.569 0.548 0.903 0.532 CB 1.217 63 residues pruned to eliminate duplicates Z: 56 24.695 1.925 0.639 0.500 0.891 0.564 CB 1.185 56 residues pruned to eliminate duplicates Z: 60 24.443 1.940 0.594 0.521 0.831 0.610 CB 1.213 60 residues pruned to eliminate duplicates Z: 52 27.065 1.981 0.659 0.543 0.902 0.686 CB 1.226 52 residues pruned to eliminate duplicates Z: 101 39.935 2.043 0.531 0.530 0.850 0.570 CB 1.457 67 residues pruned to eliminate duplicates Z: 18 30.358 2.025 0.769 0.916 1.000 1.000 CB 1.452 18 residues pruned to eliminate duplicates Z: 38 24.799 2.017 0.656 0.582 0.892 0.595 CB 1.264 38 residues pruned to eliminate duplicates Z: 52 27.373 1.944 0.654 0.521 0.941 0.588 CB 1.241 52 residues pruned to eliminate duplicates Z: 42 20.875 1.918 0.531 0.518 0.902 0.512 CB 1.209 42 residues pruned to eliminate duplicates Z: 37 24.752 2.043 0.436 0.656 0.917 0.444 CB 1.326 37 residues pruned to eliminate duplicates Z: 32 24.940 2.006 0.643 0.602 0.935 0.581 CB 1.319 32 residues pruned to eliminate duplicates Z: 59 29.439 2.006 0.713 0.562 0.897 0.655 CB 1.181 59 residues pruned to eliminate duplicates Z: 61 29.291 1.959 0.759 0.573 0.883 0.667 CB 1.157 61 residues pruned to eliminate duplicates Z: 60 30.700 1.975 0.696 0.575 0.932 0.542 CB 1.191 60 residues pruned to eliminate duplicates Z: 69 29.992 1.968 0.611 0.577 0.882 0.500 CB 1.207 69 residues pruned to eliminate duplicates Z: 41 29.499 1.975 0.665 0.643 0.900 0.475 CB 1.379 41 residues pruned to eliminate duplicates Z: 62 32.327 1.966 0.743 0.568 0.934 0.623 CB 1.210 62 residues pruned to eliminate duplicates Z: 38 24.897 2.020 0.662 0.570 0.892 0.459 CB 1.278 38 residues pruned to eliminate duplicates Z: 29 29.621 2.029 0.731 0.672 0.964 0.536 CB 1.410 29 residues pruned to eliminate duplicates Z: 64 29.718 1.948 0.674 0.528 0.905 0.571 CB 1.235 64 residues pruned to eliminate duplicates Z: 39 27.082 1.997 0.701 0.581 0.974 0.579 CB 1.228 39 residues pruned to eliminate duplicates Z: 29 28.524 1.993 0.787 0.690 0.964 0.536 CB 1.319 29 residues pruned to eliminate duplicates Z: 26 31.960 2.064 0.859 0.733 1.000 0.520 CB 1.351 26 residues pruned to eliminate duplicates Z: 13 7.838 1.834 0.349 0.346 1.000 0.417 CB 1.080 13 residues pruned to eliminate duplicates Z: 56 30.530 1.959 0.723 0.536 0.945 0.618 CB 1.245 56 residues pruned to eliminate duplicates Z: 32 21.595 1.989 0.696 0.626 0.806 0.258 CB 1.266 32 residues pruned to eliminate duplicates Z: 29 27.649 2.040 0.730 0.674 0.964 0.464 CB 1.308 29 residues pruned to eliminate duplicates Z: 29 27.858 2.029 0.692 0.668 0.964 0.643 CB 1.361 29 residues pruned to eliminate duplicates Z: 29 30.219 2.055 0.777 0.654 0.964 0.571 CB 1.405 29 residues pruned to eliminate duplicates Z: 74 33.335 1.965 0.666 0.545 0.890 0.466 CB 1.280 74 residues pruned to eliminate duplicates Z: 13 6.264 1.850 0.562 0.458 0.583 0.333 CB 1.120 13 residues pruned to eliminate duplicates Z: 13 9.874 1.901 0.648 0.527 0.750 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 13 9.798 1.845 0.449 0.465 0.833 0.417 CA 1.314 13 residues pruned to eliminate duplicates Z: 13 8.070 1.832 0.240 0.463 0.917 0.333 CA 1.161 13 residues pruned to eliminate duplicates Z: 14 9.533 1.830 0.682 0.415 0.769 0.462 CA 1.220 14 residues pruned to eliminate duplicates Z: 14 11.309 1.907 0.477 0.496 0.923 0.615 CB 1.211 14 residues pruned to eliminate duplicates Z: 12 9.828 1.885 0.433 0.511 0.909 0.636 CA 1.194 12 residues pruned to eliminate duplicates Z: 21 11.570 1.879 0.551 0.439 0.800 0.600 CB 1.181 21 residues pruned to eliminate duplicates Z: 16 8.823 1.842 0.443 0.482 0.800 0.600 CB 1.090 16 residues pruned to eliminate duplicates Z: 19 10.394 1.868 0.479 0.464 0.722 0.556 CB 1.274 19 residues pruned to eliminate duplicates Z: 15 6.696 1.599 0.405 0.297 0.786 0.571 CB 1.272 15 residues pruned to eliminate duplicates Z: 20 17.505 2.060 0.740 0.439 0.789 0.632 CB 1.511 Z: 6 2.932 1.387 0.520 0.412 0.800 0.600 N 0.852 6 residues pruned to eliminate duplicates Z: 22 13.682 1.999 0.621 0.415 0.762 0.571 CB 1.322 42 residues pruned to eliminate duplicates Z: 14 13.237 1.966 0.559 0.443 0.846 0.615 CB 1.501 Z: 6 6.526 1.880 0.634 0.308 0.800 0.600 CB 1.470 6 residues pruned to eliminate duplicates Z: 19 19.708 2.018 0.823 0.491 0.889 0.500 CB 1.433 11 residues pruned to eliminate duplicates Z: 9 12.283 1.922 0.759 0.436 1.000 0.375 CB 1.372 12 residues pruned to eliminate duplicates Z: 6 14.416 1.963 1.040 0.717 1.000 0.800 CA 1.323 6 residues pruned to eliminate duplicates Z: 18 17.698 1.940 0.734 0.467 0.882 0.706 CB 1.496 18 residues pruned to eliminate duplicates Z: 81 48.196 2.191 0.634 0.479 0.963 0.637 CB 1.597 100 residues pruned to eliminate duplicates Z: 18 16.254 1.936 0.669 0.422 0.941 0.471 CB 1.405 Z: 8 8.028 1.832 0.774 0.469 0.857 0.286 CA 1.124 8 residues pruned to eliminate duplicates Z: 9 7.634 1.709 0.438 0.899 1.000 0.875 CB 0.785 8 residues pruned to eliminate duplicates Z: 7 8.679 1.814 0.408 0.861 1.000 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 16 10.528 1.725 0.691 0.556 0.800 0.400 CB 1.103 18 residues pruned to eliminate duplicates Z: 7 7.201 1.735 0.454 0.850 1.000 0.333 CB 0.863 7 residues pruned to eliminate duplicates Z: 8 4.268 1.683 0.487 0.845 0.714 0.429 CB 0.671 8 residues pruned to eliminate duplicates Z: 12 5.888 1.618 0.644 0.558 0.727 0.273 CB 0.867 12 residues pruned to eliminate duplicates Z: 7 3.917 1.649 0.872 0.870 0.833 0.167 CB 0.454 7 residues pruned to eliminate duplicates Z: 11 12.439 1.801 0.887 0.502 1.000 0.800 CB 1.155 11 residues pruned to eliminate duplicates Z: 9 14.228 1.943 0.706 0.611 1.000 0.875 CA 1.365 9 residues pruned to eliminate duplicates Z: 11 11.239 1.776 0.776 0.491 0.900 0.900 CB 1.263 11 residues pruned to eliminate duplicates Z: 18 15.024 1.778 0.872 0.650 0.941 0.647 CB 1.012 18 residues pruned to eliminate duplicates Z: 10 19.275 1.917 1.258 0.574 1.000 0.889 CA 1.382 18 residues pruned to eliminate duplicates Z: 7 10.545 1.909 0.980 0.540 1.000 0.667 CA 1.096 7 residues pruned to eliminate duplicates Z: 11 14.399 1.835 1.003 0.507 1.000 0.900 CB 1.230 11 residues pruned to eliminate duplicates Z: 10 15.525 1.858 1.219 0.639 0.889 0.778 CA 1.240 10 residues pruned to eliminate duplicates Z: 9 15.148 1.843 1.380 0.596 0.875 0.875 CB 1.273 9 residues pruned to eliminate duplicates Z: 24 11.876 1.670 0.715 0.431 0.870 0.522 CB 1.068 33 residues pruned to eliminate duplicates Z: 21 18.279 1.735 0.869 0.693 0.900 0.600 CA 1.174 21 residues pruned to eliminate duplicates Z: 13 4.660 1.594 0.307 0.378 0.917 0.667 CB 0.803 13 residues pruned to eliminate duplicates Z: 41 18.404 1.754 0.653 0.494 0.875 0.500 CB 1.155 30 residues pruned to eliminate duplicates Z: 15 22.312 1.914 0.978 0.842 1.000 0.643 CB 1.173 15 residues pruned to eliminate duplicates Z: 15 19.729 1.835 0.835 0.820 1.000 0.571 CB 1.187 15 residues pruned to eliminate duplicates Z: 25 17.902 1.867 0.677 0.598 0.917 0.667 CB 1.160 23 residues pruned to eliminate duplicates Z: 16 16.478 1.892 0.768 0.813 0.867 0.600 CB 1.118 18 residues pruned to eliminate duplicates Z: 15 22.145 1.862 1.071 0.885 1.000 0.714 CB 1.108 15 residues pruned to eliminate duplicates Z: 14 20.861 1.900 0.849 0.863 1.000 0.769 CB 1.208 14 residues pruned to eliminate duplicates Z: 35 22.115 1.819 0.823 0.581 0.882 0.588 CB 1.199 35 residues pruned to eliminate duplicates Z: 26 19.401 1.782 0.811 0.612 1.000 0.560 CB 1.081 26 residues pruned to eliminate duplicates Z: 33 24.774 1.907 0.960 0.622 0.875 0.625 CB 1.193 32 residues pruned to eliminate duplicates Z: 13 26.709 1.953 1.215 0.907 1.000 0.667 CB 1.267 14 residues pruned to eliminate duplicates Z: 13 26.734 1.947 1.166 0.919 1.000 0.833 CB 1.290 13 residues pruned to eliminate duplicates Z: 13 18.529 1.897 0.980 0.681 0.917 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 36 20.344 1.789 0.820 0.567 0.886 0.629 CB 1.118 36 residues pruned to eliminate duplicates Z: 40 19.285 1.802 0.786 0.559 0.821 0.564 CB 1.103 40 residues pruned to eliminate duplicates Z: 98 55.992 2.180 0.656 0.538 0.948 0.680 CB 1.601 98 residues pruned to eliminate duplicates Z: 17 9.811 1.833 0.510 0.343 0.875 0.562 CB 1.201 Z: 10 7.284 1.773 0.735 0.359 0.667 0.333 CA 1.379 10 residues pruned to eliminate duplicates Z: 112 53.267 2.131 0.671 0.496 0.910 0.676 CB 1.566 129 residues pruned to eliminate duplicates Z: 34 18.726 2.022 0.451 0.493 0.909 0.667 CB 1.231 34 residues pruned to eliminate duplicates Z: 17 6.979 1.752 0.494 0.292 0.812 0.562 CB 1.036 Z: 6 4.546 1.756 0.809 0.318 0.600 0.600 CA 1.304 6 residues pruned to eliminate duplicates Z: 25 16.791 1.973 0.430 0.452 0.917 0.542 CB 1.393 17 residues pruned to eliminate duplicates Z: 7 4.145 1.458 0.574 0.494 0.833 0.500 N 0.890 7 residues pruned to eliminate duplicates Z: 16 8.319 1.833 0.459 0.394 0.733 0.600 CA 1.226 16 residues pruned to eliminate duplicates Z: 15 9.081 1.928 0.337 0.424 0.857 0.500 CB 1.189 8 residues pruned to eliminate duplicates Z: 6 3.363 1.460 0.317 0.376 1.000 0.600 CA 0.894 6 residues pruned to eliminate duplicates Z: 15 11.565 1.945 0.486 0.462 0.786 0.571 CA 1.414 15 residues pruned to eliminate duplicates Z: 113 56.981 2.160 0.661 0.541 0.929 0.714 CB 1.552 145 residues pruned to eliminate duplicates Z: 16 14.230 1.864 0.646 0.423 0.867 0.600 CB 1.498 309 residues left after pruning, divided into chains as follows: A: 32 B: 9 C: 199 D: 14 E: 41 F: 14 CC for partial structure against native data = 37.17 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.423, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2031 peaks > 0.5 sigma used to seed fragment search Space for about 464 unique residues taking solvent into account 425 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 92 55.754 2.170 0.750 0.524 0.934 0.670 CB 1.610 B: 86 57.586 2.212 0.792 0.530 0.941 0.659 CB 1.625 86 residues pruned to eliminate duplicates C: 15 18.140 2.085 0.241 0.935 0.929 0.857 CB 1.406 D: 11 19.965 2.046 0.737 0.890 1.000 0.800 CB 1.278 11 residues pruned to eliminate duplicates E: 14 25.941 2.192 0.509 0.930 0.923 0.846 CB 1.648 15 residues pruned to eliminate duplicates F: 13 25.957 1.951 0.947 0.902 1.000 0.667 CB 1.407 G: 20 28.718 2.117 0.467 0.888 0.947 0.842 CB 1.613 20 residues pruned to eliminate duplicates H: 18 33.453 2.065 0.706 0.936 1.000 0.882 CB 1.604 I: 13 24.166 1.963 0.802 0.914 1.000 0.667 CB 1.395 13 residues pruned to eliminate duplicates J: 18 25.070 1.981 0.464 0.880 1.000 0.765 CB 1.520 18 residues pruned to eliminate duplicates K: 10 24.122 2.067 0.914 0.925 1.000 0.889 CB 1.427 L: 12 20.991 2.089 0.623 0.884 1.000 0.727 CB 1.349 12 residues pruned to eliminate duplicates M: 23 20.147 2.019 0.495 0.676 0.909 0.773 CB 1.331 21 residues pruned to eliminate duplicates N: 18 29.915 2.062 0.593 0.936 1.000 0.941 CA 1.539 18 residues pruned to eliminate duplicates O: 12 22.345 2.019 0.784 0.914 1.000 0.636 CB 1.323 12 residues pruned to eliminate duplicates P: 12 18.413 2.042 0.539 0.882 0.909 0.636 CB 1.406 12 residues pruned to eliminate duplicates Q: 14 23.489 2.027 0.709 0.916 1.000 0.692 CA 1.328 10 residues pruned to eliminate duplicates R: 12 13.921 2.078 0.222 0.771 0.909 0.636 CB 1.432 S: 89 55.732 2.184 0.718 0.531 0.943 0.693 CB 1.629 92 residues pruned to eliminate duplicates T: 12 20.342 1.935 0.773 0.931 1.000 0.727 CB 1.249 12 residues pruned to eliminate duplicates U: 18 27.370 2.196 0.457 0.866 0.941 0.765 CA 1.614 18 residues pruned to eliminate duplicates V: 6 6.813 1.819 0.198 0.764 0.800 0.600 C 1.383 6 residues pruned to eliminate duplicates W: 18 31.970 2.051 0.890 0.892 1.000 0.588 CB 1.437 18 residues pruned to eliminate duplicates X: 11 13.710 1.795 0.694 0.791 0.800 0.600 CB 1.380 Y: 47 34.496 2.119 0.632 0.513 0.935 0.696 CA 1.553 25 residues pruned to eliminate duplicates Z: 19 33.015 2.200 0.701 0.879 0.944 0.611 CA 1.596 19 residues pruned to eliminate duplicates Z: 11 16.554 2.007 0.467 0.905 1.000 0.800 CA 1.265 11 residues pruned to eliminate duplicates Z: 19 32.908 2.163 0.618 0.881 1.000 0.722 CA 1.604 19 residues pruned to eliminate duplicates Z: 89 54.078 2.195 0.727 0.534 0.909 0.648 CA 1.618 89 residues pruned to eliminate duplicates Z: 18 15.988 1.988 0.879 0.418 0.882 0.412 CB 1.281 Z: 88 59.239 2.213 0.738 0.543 0.966 0.667 CA 1.641 89 residues pruned to eliminate duplicates Z: 13 23.395 2.241 0.484 0.922 0.917 0.667 CB 1.559 13 residues pruned to eliminate duplicates Z: 89 41.938 2.079 0.524 0.543 0.909 0.636 CB 1.488 64 residues pruned to eliminate duplicates Z: 81 54.585 2.208 0.680 0.519 0.975 0.613 CB 1.656 81 residues pruned to eliminate duplicates Z: 18 30.379 2.167 0.748 0.887 0.882 0.529 CB 1.589 18 residues pruned to eliminate duplicates Z: 12 18.455 1.839 1.219 0.523 0.909 0.727 CB 1.467 Z: 19 34.696 2.199 0.749 0.898 1.000 0.667 CA 1.520 19 residues pruned to eliminate duplicates Z: 12 11.560 1.892 0.632 0.545 0.909 0.545 CB 1.188 Z: 19 25.962 1.964 0.766 0.856 0.944 0.667 CB 1.378 19 residues pruned to eliminate duplicates Z: 7 6.556 1.876 0.635 0.410 0.667 0.500 CB 1.439 7 residues pruned to eliminate duplicates Z: 85 52.653 2.183 0.722 0.515 0.917 0.667 CB 1.642 85 residues pruned to eliminate duplicates Z: 87 57.000 2.201 0.684 0.551 0.953 0.709 CA 1.655 87 residues pruned to eliminate duplicates Z: 20 27.042 2.083 0.454 0.865 1.000 0.632 CA 1.500 20 residues pruned to eliminate duplicates Z: 18 33.546 2.181 0.688 0.877 0.941 0.647 CB 1.705 18 residues pruned to eliminate duplicates Z: 26 37.436 2.110 1.092 0.713 1.000 0.640 CB 1.398 38 residues pruned to eliminate duplicates Z: 99 56.585 2.162 0.727 0.523 0.939 0.643 CB 1.593 100 residues pruned to eliminate duplicates Z: 7 10.800 2.062 0.296 0.821 0.833 0.833 CA 1.498 7 residues pruned to eliminate duplicates Z: 13 22.252 2.069 0.620 0.906 0.917 0.833 CA 1.488 13 residues pruned to eliminate duplicates Z: 11 17.704 2.004 0.726 0.894 0.900 0.900 CB 1.290 11 residues pruned to eliminate duplicates Z: 10 18.350 1.967 0.764 0.876 0.889 0.778 CA 1.442 10 residues pruned to eliminate duplicates Z: 14 28.618 2.189 0.684 0.946 1.000 0.769 CB 1.489 16 residues pruned to eliminate duplicates Z: 22 24.308 2.083 0.740 0.718 0.905 0.810 CB 1.328 14 residues pruned to eliminate duplicates Z: 13 21.933 2.150 0.379 0.849 1.000 0.750 CA 1.583 13 residues pruned to eliminate duplicates Z: 15 4.539 1.573 0.291 0.263 0.857 0.429 CB 0.913 Z: 13 12.761 1.880 0.409 0.630 0.917 0.833 CB 1.343 11 residues pruned to eliminate duplicates Z: 18 32.533 2.082 0.942 0.903 1.000 0.765 CB 1.391 18 residues pruned to eliminate duplicates Z: 12 16.770 1.845 0.953 0.543 1.000 0.727 CA 1.345 12 residues pruned to eliminate duplicates Z: 8 18.215 2.231 0.753 0.876 0.857 0.714 CA 1.492 8 residues pruned to eliminate duplicates Z: 12 13.846 2.054 0.064 0.773 1.000 0.636 CB 1.500 12 residues pruned to eliminate duplicates Z: 7 13.781 1.871 0.876 0.722 1.000 0.667 CA 1.312 7 residues pruned to eliminate duplicates Z: 17 31.350 2.212 0.645 0.898 0.938 0.812 CA 1.643 17 residues pruned to eliminate duplicates Z: 90 53.539 2.174 0.644 0.541 0.966 0.663 CB 1.579 90 residues pruned to eliminate duplicates Z: 12 16.338 2.005 0.846 0.537 0.818 0.727 CB 1.569 12 residues pruned to eliminate duplicates Z: 10 11.763 2.016 0.102 0.892 1.000 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 96 55.264 2.190 0.729 0.532 0.916 0.737 CA 1.585 88 residues pruned to eliminate duplicates Z: 17 33.402 2.230 0.637 0.915 1.000 0.812 CA 1.618 17 residues pruned to eliminate duplicates Z: 9 9.673 1.831 0.185 0.738 1.000 0.625 CA 1.273 9 residues pruned to eliminate duplicates Z: 15 24.229 2.110 0.488 0.907 1.000 0.857 CB 1.465 15 residues pruned to eliminate duplicates Z: 6 10.159 1.782 0.883 0.682 0.800 0.600 N 1.432 6 residues pruned to eliminate duplicates Z: 11 14.254 1.981 0.877 0.848 0.800 0.700 CB 1.124 Z: 18 30.080 2.010 0.773 0.933 0.941 0.941 CA 1.518 18 residues pruned to eliminate duplicates Z: 189 71.285 2.140 0.585 0.550 0.931 0.628 CB 1.568 188 residues pruned to eliminate duplicates Z: 18 24.280 2.029 0.539 0.909 0.941 0.882 CA 1.422 18 residues pruned to eliminate duplicates Z: 12 21.125 1.933 0.864 0.920 1.000 0.636 CB 1.245 12 residues pruned to eliminate duplicates Z: 12 5.079 1.853 0.451 0.309 0.727 0.364 CB 0.968 8 residues pruned to eliminate duplicates Z: 17 36.555 2.251 0.752 0.895 1.000 0.750 CA 1.661 17 residues pruned to eliminate duplicates Z: 11 23.552 2.157 0.480 0.912 1.000 0.800 CA 1.652 11 residues pruned to eliminate duplicates Z: 49 42.883 2.200 0.779 0.569 0.917 0.625 CA 1.615 49 residues pruned to eliminate duplicates Z: 18 31.385 2.069 0.699 0.926 1.000 0.824 CB 1.519 18 residues pruned to eliminate duplicates Z: 17 19.608 1.964 0.456 0.824 0.938 0.750 CB 1.381 17 residues pruned to eliminate duplicates Z: 12 23.976 2.090 0.653 0.909 1.000 0.818 CA 1.485 12 residues pruned to eliminate duplicates Z: 8 12.568 1.930 0.361 0.793 1.000 0.571 CA 1.398 8 residues pruned to eliminate duplicates Z: 18 35.281 2.233 0.795 0.866 0.941 0.824 CA 1.661 18 residues pruned to eliminate duplicates Z: 9 13.226 1.993 0.083 0.818 1.000 0.625 CA 1.645 9 residues pruned to eliminate duplicates Z: 15 14.364 2.023 0.476 0.513 0.857 0.786 CB 1.481 Z: 8 11.952 2.034 0.266 0.856 1.000 0.857 CA 1.294 8 residues pruned to eliminate duplicates Z: 60 40.184 2.125 0.775 0.464 0.932 0.695 CB 1.544 60 residues pruned to eliminate duplicates Z: 16 20.543 1.905 1.061 0.835 1.000 0.733 CB 1.012 11 residues pruned to eliminate duplicates Z: 14 22.372 2.082 0.534 0.902 0.923 0.769 CA 1.501 14 residues pruned to eliminate duplicates Z: 18 29.540 2.201 0.603 0.856 0.941 0.824 CA 1.591 18 residues pruned to eliminate duplicates Z: 17 29.911 2.089 0.803 0.940 0.938 0.812 CB 1.471 17 residues pruned to eliminate duplicates Z: 56 47.247 2.215 0.757 0.528 0.945 0.691 CA 1.684 56 residues pruned to eliminate duplicates Z: 10 26.057 2.301 0.838 0.874 0.889 0.667 CB 1.683 10 residues pruned to eliminate duplicates Z: 88 56.461 2.205 0.692 0.538 0.954 0.667 CB 1.639 88 residues pruned to eliminate duplicates Z: 10 14.358 2.031 0.222 0.916 1.000 0.889 CB 1.362 10 residues pruned to eliminate duplicates Z: 18 23.688 2.174 0.341 0.884 0.941 0.824 CA 1.514 18 residues pruned to eliminate duplicates Z: 10 10.605 1.765 0.219 0.764 0.889 0.667 CA 1.463 10 residues pruned to eliminate duplicates Z: 90 52.470 2.151 0.677 0.523 0.955 0.629 CB 1.578 90 residues pruned to eliminate duplicates Z: 60 34.292 2.078 0.554 0.531 0.881 0.542 CA 1.522 60 residues pruned to eliminate duplicates Z: 18 25.901 2.013 0.718 0.875 0.941 0.882 CB 1.404 18 residues pruned to eliminate duplicates Z: 14 20.331 2.195 0.207 0.906 0.923 0.769 CB 1.640 14 residues pruned to eliminate duplicates Z: 14 23.371 2.008 0.923 0.890 0.923 0.846 CA 1.308 14 residues pruned to eliminate duplicates Z: 8 19.907 2.216 0.848 0.897 0.857 0.571 CA 1.534 8 residues pruned to eliminate duplicates Z: 59 40.537 2.212 0.666 0.474 0.931 0.741 CB 1.592 59 residues pruned to eliminate duplicates Z: 18 26.954 2.017 0.514 0.915 1.000 0.882 CB 1.513 18 residues pruned to eliminate duplicates Z: 19 30.931 2.119 0.659 0.843 0.944 0.833 CA 1.635 19 residues pruned to eliminate duplicates Z: 12 9.560 1.777 0.526 0.462 0.818 0.455 CB 1.350 Z: 10 16.640 2.022 0.478 0.899 1.000 0.889 CB 1.326 11 residues pruned to eliminate duplicates Z: 14 14.695 2.052 0.175 0.861 0.923 0.923 CB 1.346 14 residues pruned to eliminate duplicates Z: 14 24.456 2.159 0.506 0.915 0.923 0.615 CB 1.598 14 residues pruned to eliminate duplicates Z: 10 8.451 1.761 0.100 0.734 0.889 0.778 CA 1.326 10 residues pruned to eliminate duplicates Z: 74 52.363 2.214 0.737 0.503 0.945 0.658 CA 1.680 74 residues pruned to eliminate duplicates Z: 57 26.105 1.962 0.697 0.491 0.875 0.536 CB 1.208 57 residues pruned to eliminate duplicates Z: 15 18.961 1.873 1.130 0.835 0.929 0.643 CB 1.024 15 residues pruned to eliminate duplicates Z: 57 21.645 1.937 0.410 0.455 0.821 0.536 CB 1.350 57 residues pruned to eliminate duplicates Z: 19 29.283 2.138 0.763 0.886 0.889 0.722 CA 1.486 19 residues pruned to eliminate duplicates Z: 6 14.330 1.838 0.971 0.772 1.000 0.800 CA 1.390 11 residues pruned to eliminate duplicates Z: 11 15.469 1.983 0.281 0.842 1.000 0.800 CB 1.435 11 residues pruned to eliminate duplicates Z: 89 59.659 2.206 0.747 0.548 0.977 0.682 CA 1.612 100 residues pruned to eliminate duplicates Z: 14 17.968 1.997 0.342 0.850 0.923 0.846 CA 1.491 14 residues pruned to eliminate duplicates Z: 97 60.907 2.199 0.707 0.553 0.969 0.646 CB 1.623 86 residues pruned to eliminate duplicates Z: 16 15.972 1.977 0.667 0.416 0.933 0.600 CB 1.465 12 residues pruned to eliminate duplicates Z: 9 15.610 1.953 0.536 0.871 1.000 0.750 CA 1.343 11 residues pruned to eliminate duplicates Z: 15 10.222 1.900 0.251 0.336 0.857 0.571 CB 1.604 12 residues pruned to eliminate duplicates Z: 8 9.981 1.969 0.280 0.770 0.857 0.429 CA 1.375 8 residues pruned to eliminate duplicates Z: 11 15.548 1.993 0.636 0.859 1.000 0.900 CB 1.109 11 residues pruned to eliminate duplicates Z: 7 9.203 1.960 0.294 0.809 0.833 0.500 CA 1.358 7 residues pruned to eliminate duplicates Z: 18 25.686 2.057 0.680 0.888 1.000 0.588 CB 1.299 18 residues pruned to eliminate duplicates Z: 64 30.880 1.962 0.715 0.517 0.905 0.587 CB 1.257 76 residues pruned to eliminate duplicates Z: 15 23.913 2.101 0.355 0.928 1.000 0.929 CB 1.572 15 residues pruned to eliminate duplicates Z: 19 12.438 1.755 0.593 0.428 0.889 0.556 CA 1.271 20 residues pruned to eliminate duplicates Z: 11 17.710 1.996 0.504 0.879 0.900 0.400 CA 1.503 11 residues pruned to eliminate duplicates Z: 15 26.885 2.084 0.544 0.911 1.000 0.857 CB 1.583 15 residues pruned to eliminate duplicates Z: 99 58.500 2.190 0.689 0.551 0.949 0.673 CA 1.602 99 residues pruned to eliminate duplicates Z: 10 14.532 1.910 0.616 0.523 1.000 0.556 CB 1.534 10 residues pruned to eliminate duplicates Z: 6 5.928 1.707 0.174 0.710 1.000 0.800 CA 1.093 6 residues pruned to eliminate duplicates Z: 10 8.416 1.893 0.173 0.596 0.778 0.778 CB 1.482 Z: 14 21.348 2.095 0.814 0.882 0.846 0.308 CB 1.332 14 residues pruned to eliminate duplicates Z: 14 30.084 2.184 0.731 0.925 1.000 0.923 CA 1.548 14 residues pruned to eliminate duplicates Z: 17 10.709 1.838 0.356 0.405 0.875 0.438 CA 1.356 16 residues pruned to eliminate duplicates Z: 11 10.860 1.910 0.024 0.826 1.000 1.000 CB 1.324 11 residues pruned to eliminate duplicates Z: 17 27.633 2.013 0.704 0.878 0.938 0.500 CA 1.559 17 residues pruned to eliminate duplicates Z: 10 15.343 2.004 0.474 0.919 1.000 1.000 CB 1.220 10 residues pruned to eliminate duplicates Z: 80 51.331 2.175 0.606 0.544 0.975 0.709 CB 1.625 80 residues pruned to eliminate duplicates Z: 19 23.332 2.157 0.599 0.704 0.944 0.722 CB 1.402 19 residues pruned to eliminate duplicates Z: 18 19.394 2.133 0.425 0.620 0.882 0.647 CA 1.566 18 residues pruned to eliminate duplicates Z: 87 62.546 2.237 0.771 0.557 0.977 0.663 CA 1.649 87 residues pruned to eliminate duplicates Z: 10 13.069 1.874 0.108 0.856 1.000 0.889 CA 1.548 10 residues pruned to eliminate duplicates Z: 12 12.097 2.145 0.338 0.325 1.000 0.545 CA 1.540 12 residues pruned to eliminate duplicates Z: 60 41.909 2.172 0.626 0.541 0.915 0.593 CA 1.621 60 residues pruned to eliminate duplicates Z: 8 8.207 1.894 0.149 0.810 0.857 0.571 CA 1.270 8 residues pruned to eliminate duplicates Z: 29 17.459 1.798 0.732 0.501 0.929 0.500 CB 1.140 29 residues pruned to eliminate duplicates Z: 14 27.722 2.086 0.790 0.943 1.000 1.000 CB 1.426 14 residues pruned to eliminate duplicates Z: 102 55.218 2.160 0.626 0.525 0.941 0.644 CB 1.623 102 residues pruned to eliminate duplicates Z: 13 20.258 1.887 0.842 0.883 1.000 0.750 CB 1.217 13 residues pruned to eliminate duplicates Z: 63 27.842 1.960 0.543 0.538 0.903 0.581 CB 1.248 63 residues pruned to eliminate duplicates Z: 13 25.525 2.104 0.674 0.916 1.000 0.917 CA 1.478 13 residues pruned to eliminate duplicates Z: 10 20.976 2.247 0.819 0.819 0.778 0.556 CB 1.668 10 residues pruned to eliminate duplicates Z: 19 27.154 1.985 0.646 0.867 0.944 0.778 CB 1.517 19 residues pruned to eliminate duplicates Z: 67 32.651 2.032 0.478 0.558 0.909 0.667 CB 1.392 67 residues pruned to eliminate duplicates Z: 71 42.108 2.136 0.616 0.495 0.914 0.600 CA 1.603 71 residues pruned to eliminate duplicates Z: 50 43.455 2.172 0.747 0.558 0.959 0.694 CA 1.611 50 residues pruned to eliminate duplicates Z: 6 2.192 1.712 -0.209 0.407 0.600 0.600 CB 1.330 Z: 10 12.347 2.005 0.157 0.920 1.000 0.778 CB 1.250 10 residues pruned to eliminate duplicates Z: 79 54.174 2.210 0.663 0.545 0.962 0.731 CA 1.660 79 residues pruned to eliminate duplicates Z: 6 3.297 1.534 0.315 0.423 0.800 0.600 CB 0.990 Z: 7 13.087 1.787 0.759 0.770 1.000 0.667 CA 1.339 10 residues pruned to eliminate duplicates Z: 6 5.684 1.292 0.899 0.789 1.000 0.800 CA 0.804 6 residues pruned to eliminate duplicates Z: 24 10.301 1.830 0.368 0.381 0.870 0.522 CB 1.120 21 residues pruned to eliminate duplicates Z: 6 4.404 1.851 -0.048 0.512 0.800 0.600 CB 1.380 Z: 14 25.378 2.167 0.659 0.919 0.923 0.615 CB 1.494 14 residues pruned to eliminate duplicates Z: 7 9.813 1.950 0.559 0.795 0.833 0.833 CA 1.221 7 residues pruned to eliminate duplicates Z: 18 29.093 2.031 0.702 0.887 1.000 0.765 CB 1.472 18 residues pruned to eliminate duplicates Z: 8 16.206 2.232 0.342 0.886 1.000 1.000 CA 1.476 8 residues pruned to eliminate duplicates Z: 48 26.184 1.956 0.703 0.492 0.851 0.596 CB 1.358 64 residues pruned to eliminate duplicates Z: 17 33.007 2.255 0.710 0.845 0.938 0.750 CA 1.697 17 residues pruned to eliminate duplicates Z: 11 17.315 2.025 0.470 0.907 1.000 0.800 CB 1.307 11 residues pruned to eliminate duplicates Z: 13 20.396 2.083 0.532 0.893 0.917 0.833 CA 1.445 13 residues pruned to eliminate duplicates Z: 7 2.298 1.316 0.242 0.466 0.833 0.667 CB 0.713 Z: 10 8.264 1.702 0.305 0.553 0.889 0.778 CB 1.325 Z: 91 57.514 2.162 0.740 0.549 0.967 0.678 CA 1.589 91 residues pruned to eliminate duplicates Z: 8 5.307 2.031 0.007 0.483 0.857 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 6.504 1.788 0.827 0.413 0.714 0.714 CA 1.155 8 residues pruned to eliminate duplicates Z: 51 27.626 2.006 0.620 0.540 0.900 0.580 CB 1.284 51 residues pruned to eliminate duplicates Z: 8 13.732 1.888 0.387 0.816 1.000 0.571 CB 1.507 8 residues pruned to eliminate duplicates Z: 68 44.249 2.191 0.622 0.482 0.925 0.582 CA 1.675 68 residues pruned to eliminate duplicates Z: 11 4.377 1.655 0.305 0.484 0.800 0.600 CB 0.814 Z: 88 56.640 2.181 0.742 0.520 0.954 0.644 CA 1.643 88 residues pruned to eliminate duplicates Z: 46 32.189 2.107 0.611 0.529 0.911 0.644 CA 1.508 46 residues pruned to eliminate duplicates Z: 62 30.738 1.963 0.725 0.531 0.885 0.607 CB 1.273 62 residues pruned to eliminate duplicates Z: 17 33.323 2.060 0.797 0.952 1.000 0.938 CB 1.550 17 residues pruned to eliminate duplicates Z: 7 14.027 1.937 0.822 0.634 0.833 0.500 CB 1.717 7 residues pruned to eliminate duplicates Z: 100 56.158 2.177 0.675 0.526 0.949 0.697 CA 1.589 100 residues pruned to eliminate duplicates Z: 72 32.195 1.954 0.589 0.539 0.887 0.535 CB 1.334 72 residues pruned to eliminate duplicates Z: 15 18.051 2.082 0.273 0.838 0.929 0.643 CB 1.465 15 residues pruned to eliminate duplicates Z: 10 14.874 2.007 0.401 0.885 1.000 0.889 CB 1.273 10 residues pruned to eliminate duplicates Z: 55 26.379 1.974 0.690 0.505 0.852 0.426 CB 1.258 55 residues pruned to eliminate duplicates Z: 7 6.198 1.725 0.063 0.857 1.000 0.667 CB 1.017 Z: 6 7.442 1.774 0.539 0.626 0.800 0.800 N 1.353 Z: 89 53.819 2.197 0.649 0.546 0.943 0.670 CA 1.605 89 residues pruned to eliminate duplicates Z: 6 3.556 1.403 0.789 0.607 0.600 0.600 CB 0.953 Z: 17 17.985 1.790 1.096 0.847 0.812 0.500 CB 1.094 Z: 14 20.077 1.808 0.976 0.901 1.000 0.615 CB 1.113 14 residues pruned to eliminate duplicates Z: 6 2.654 1.571 0.446 0.499 0.800 0.600 N 0.653 6 residues pruned to eliminate duplicates Z: 8 14.279 2.001 0.390 0.821 1.000 0.714 CA 1.469 8 residues pruned to eliminate duplicates Z: 6 7.590 1.578 0.432 0.842 1.000 0.800 CB 1.119 6 residues pruned to eliminate duplicates Z: 100 50.193 2.132 0.628 0.474 0.919 0.616 CA 1.624 100 residues pruned to eliminate duplicates Z: 6 3.353 1.758 -0.064 0.838 1.000 0.800 CB 0.681 6 residues pruned to eliminate duplicates Z: 9 11.243 1.997 0.035 0.909 1.000 0.875 CB 1.364 9 residues pruned to eliminate duplicates Z: 19 18.549 1.981 0.413 0.732 0.889 0.778 CB 1.427 19 residues pruned to eliminate duplicates Z: 13 7.665 1.739 0.159 0.505 0.750 0.583 CB 1.457 11 residues pruned to eliminate duplicates Z: 66 26.805 1.929 0.587 0.492 0.892 0.554 CB 1.226 72 residues pruned to eliminate duplicates Z: 8 5.962 1.688 0.287 0.469 0.857 0.714 CB 1.248 Z: 7 2.899 1.593 -0.145 0.844 1.000 1.000 CB 0.646 6 residues pruned to eliminate duplicates Z: 42 37.850 2.095 0.738 0.576 0.951 0.707 CA 1.585 42 residues pruned to eliminate duplicates Z: 53 25.090 1.942 0.738 0.541 0.904 0.423 CB 1.095 61 residues pruned to eliminate duplicates Z: 11 4.331 1.744 0.157 0.378 0.800 0.600 CB 0.967 11 residues pruned to eliminate duplicates Z: 33 15.637 1.896 0.390 0.430 0.844 0.500 CB 1.337 33 residues pruned to eliminate duplicates Z: 6 5.380 1.875 0.079 0.608 1.000 0.800 CB 1.073 6 residues pruned to eliminate duplicates Z: 49 31.471 1.990 0.746 0.563 0.958 0.542 CB 1.283 49 residues pruned to eliminate duplicates Z: 17 11.988 1.891 0.331 0.527 0.938 0.625 CB 1.236 17 residues pruned to eliminate duplicates Z: 8 5.347 1.802 0.395 0.353 1.000 0.714 CB 0.942 Z: 11 5.915 1.564 0.188 0.506 0.900 0.700 CB 1.112 11 residues pruned to eliminate duplicates Z: 6 6.250 1.886 0.398 0.367 0.800 0.400 CB 1.528 6 residues pruned to eliminate duplicates Z: 69 40.368 2.099 0.717 0.499 0.941 0.603 CB 1.445 86 residues pruned to eliminate duplicates Z: 101 58.583 2.167 0.756 0.520 0.950 0.600 CB 1.589 100 residues pruned to eliminate duplicates Z: 10 22.206 2.144 0.713 0.925 1.000 0.778 CB 1.414 10 residues pruned to eliminate duplicates Z: 13 6.319 1.704 0.211 0.372 0.833 0.500 N 1.216 Z: 26 22.218 2.059 0.656 0.502 0.880 0.480 CB 1.477 26 residues pruned to eliminate duplicates Z: 19 37.317 2.129 0.894 0.887 1.000 0.778 CB 1.572 19 residues pruned to eliminate duplicates Z: 10 20.849 2.208 0.760 0.914 0.889 0.778 CA 1.422 10 residues pruned to eliminate duplicates Z: 13 10.532 1.893 0.497 0.423 0.833 0.667 CB 1.396 13 residues pruned to eliminate duplicates Z: 6 6.599 1.902 0.293 0.340 1.000 0.600 CB 1.429 6 residues pruned to eliminate duplicates Z: 18 36.526 1.992 1.122 0.912 1.000 0.588 CB 1.484 18 residues pruned to eliminate duplicates Z: 9 24.818 2.213 0.872 0.904 1.000 0.875 CA 1.508 9 residues pruned to eliminate duplicates Z: 16 15.588 1.728 0.815 0.823 1.000 0.733 CB 0.970 Z: 9 12.011 1.735 0.660 0.688 0.875 0.875 CB 1.417 10 residues pruned to eliminate duplicates Z: 6 6.753 1.842 0.650 0.640 0.800 0.800 CB 1.089 Z: 85 49.307 2.151 0.674 0.498 0.940 0.679 CB 1.592 85 residues pruned to eliminate duplicates Z: 26 11.772 1.677 0.745 0.360 0.760 0.560 CB 1.230 26 residues pruned to eliminate duplicates Z: 7 8.907 2.008 0.046 0.859 1.000 0.667 CA 1.274 7 residues pruned to eliminate duplicates Z: 6 2.800 1.442 0.239 0.637 0.800 0.800 CB 0.770 6 residues pruned to eliminate duplicates Z: 9 13.116 1.970 0.261 0.897 1.000 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 17 33.760 2.127 0.792 0.943 1.000 0.688 CB 1.534 17 residues pruned to eliminate duplicates Z: 40 32.874 2.123 0.605 0.576 0.923 0.615 CA 1.556 55 residues pruned to eliminate duplicates Z: 51 41.600 2.185 0.684 0.546 0.940 0.620 CA 1.626 51 residues pruned to eliminate duplicates Z: 33 14.603 1.873 0.540 0.439 0.844 0.531 CB 1.129 33 residues pruned to eliminate duplicates Z: 13 4.705 1.718 0.576 0.363 0.583 0.500 CB 0.997 Z: 13 13.145 2.007 0.208 0.798 0.917 0.667 CA 1.315 13 residues pruned to eliminate duplicates Z: 9 6.373 1.745 0.244 0.479 0.750 0.625 CB 1.414 9 residues pruned to eliminate duplicates Z: 6 3.807 1.259 0.805 0.666 0.800 0.600 CA 0.803 6 residues pruned to eliminate duplicates Z: 10 20.388 2.115 0.812 0.924 1.000 0.778 CA 1.246 10 residues pruned to eliminate duplicates Z: 43 31.194 2.097 0.657 0.548 0.881 0.690 CA 1.501 43 residues pruned to eliminate duplicates Z: 10 6.978 1.739 0.407 0.553 0.778 0.667 CA 1.161 10 residues pruned to eliminate duplicates Z: 15 17.767 2.058 0.178 0.903 0.929 0.786 CA 1.504 15 residues pruned to eliminate duplicates Z: 29 20.389 2.009 0.440 0.544 0.857 0.750 CA 1.489 29 residues pruned to eliminate duplicates Z: 11 9.629 1.802 0.524 0.677 0.900 0.600 CB 1.046 11 residues pruned to eliminate duplicates Z: 68 30.606 2.002 0.499 0.482 0.910 0.552 CB 1.393 68 residues pruned to eliminate duplicates 6 1.269 1.720 0.070 0.734 0.800 0.400 CB 0.313 ? Z: 6 9.038 1.680 0.997 0.775 0.800 0.800 CA 1.181 6 residues pruned to eliminate duplicates Z: 6 3.043 1.358 0.527 0.443 0.800 0.400 N 0.870 5 residues pruned to eliminate duplicates Z: 6 4.380 1.904 -0.022 0.527 0.800 0.400 CB 1.281 6 residues pruned to eliminate duplicates Z: 18 27.025 2.056 0.804 0.848 0.824 0.706 CA 1.592 18 residues pruned to eliminate duplicates Z: 45 17.419 1.850 0.639 0.483 0.795 0.500 CB 1.107 45 residues pruned to eliminate duplicates Z: 7 5.398 1.378 0.662 0.553 0.833 0.333 O 1.096 Z: 11 2.331 1.439 0.461 0.213 0.600 0.300 CB 0.820 Z: 20 23.736 2.057 0.438 0.857 0.947 0.789 CA 1.432 20 residues pruned to eliminate duplicates Z: 10 10.722 1.627 0.845 0.720 0.889 0.667 CB 1.098 10 residues pruned to eliminate duplicates Z: 6 4.296 1.801 0.393 0.635 0.800 0.800 CB 0.843 6 residues pruned to eliminate duplicates Z: 91 55.505 2.169 0.730 0.527 0.956 0.711 CB 1.589 91 residues pruned to eliminate duplicates Z: 7 9.469 1.789 0.782 0.493 0.833 0.500 CA 1.466 7 residues pruned to eliminate duplicates Z: 98 56.682 2.159 0.702 0.557 0.938 0.711 CB 1.580 98 residues pruned to eliminate duplicates Z: 30 24.851 1.921 0.753 0.692 0.897 0.414 CB 1.282 30 residues pruned to eliminate duplicates Z: 7 2.471 1.435 0.185 0.499 0.833 0.333 CB 0.712 Z: 11 25.066 2.197 0.759 0.914 1.000 0.500 CB 1.450 11 residues pruned to eliminate duplicates Z: 9 8.752 1.650 0.186 0.802 1.000 0.250 N 1.214 9 residues pruned to eliminate duplicates Z: 94 42.100 2.086 0.547 0.555 0.871 0.602 CB 1.472 94 residues pruned to eliminate duplicates Z: 6 5.193 1.556 0.467 0.679 0.800 0.600 CB 1.080 4 residues pruned to eliminate duplicates Z: 12 13.563 2.007 0.769 0.514 0.818 0.818 CB 1.387 Z: 10 3.410 1.430 0.363 0.597 0.667 0.556 CB 0.797 Z: 51 34.449 2.118 0.707 0.492 0.940 0.600 CB 1.445 51 residues pruned to eliminate duplicates Z: 13 22.587 2.148 0.501 0.868 0.917 0.833 CA 1.612 13 residues pruned to eliminate duplicates Z: 28 11.047 1.848 0.474 0.418 0.778 0.593 CB 1.093 28 residues pruned to eliminate duplicates Z: 81 45.752 2.111 0.591 0.492 0.963 0.650 CB 1.595 81 residues pruned to eliminate duplicates Z: 11 16.089 1.942 0.394 0.882 1.000 1.000 CA 1.360 11 residues pruned to eliminate duplicates Z: 58 22.529 1.933 0.481 0.521 0.842 0.509 CB 1.212 58 residues pruned to eliminate duplicates 6 1.765 1.341 0.106 0.297 0.600 0.600 CB 1.112 ? Z: 35 21.151 1.953 0.548 0.550 0.941 0.706 CB 1.214 57 residues pruned to eliminate duplicates Z: 8 8.752 1.589 0.445 0.794 1.000 0.429 CA 1.114 8 residues pruned to eliminate duplicates Z: 38 30.501 2.027 0.649 0.573 0.865 0.622 CB 1.616 38 residues pruned to eliminate duplicates Z: 19 24.837 2.084 0.480 0.861 0.944 0.556 CA 1.477 19 residues pruned to eliminate duplicates Z: 14 18.170 2.077 0.578 0.573 1.000 0.615 CA 1.434 14 residues pruned to eliminate duplicates Z: 49 27.170 1.973 0.648 0.541 0.917 0.667 CB 1.265 49 residues pruned to eliminate duplicates Z: 49 35.336 2.139 0.671 0.460 0.938 0.688 CA 1.585 49 residues pruned to eliminate duplicates Z: 33 19.180 1.823 0.716 0.483 0.938 0.625 CB 1.176 33 residues pruned to eliminate duplicates Z: 13 24.668 2.120 0.814 0.578 1.000 0.750 CB 1.718 40 residues pruned to eliminate duplicates Z: 12 11.484 1.994 0.454 0.478 0.909 0.545 CA 1.343 12 residues pruned to eliminate duplicates Z: 9 10.902 1.830 0.531 0.706 0.875 0.750 CB 1.304 9 residues pruned to eliminate duplicates Z: 15 12.655 1.879 0.702 0.469 0.786 0.500 CB 1.389 15 residues pruned to eliminate duplicates Z: 6 4.671 1.935 0.557 0.175 1.000 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 81 55.395 2.198 0.766 0.534 0.950 0.613 CB 1.624 81 residues pruned to eliminate duplicates Z: 7 5.317 1.522 0.492 0.649 1.000 0.500 CB 0.833 Z: 7 2.130 1.522 0.052 0.277 0.667 0.333 CA 1.048 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 21.644 2.171 0.432 0.704 0.950 0.700 CB 1.361 Z: 16 21.890 2.013 0.447 0.905 1.000 0.867 CB 1.382 16 residues pruned to eliminate duplicates Z: 15 23.864 2.073 0.643 0.850 0.929 0.714 CA 1.494 15 residues pruned to eliminate duplicates Z: 20 19.952 2.183 0.461 0.704 0.842 0.632 CB 1.415 20 residues pruned to eliminate duplicates Z: 21 24.840 2.181 0.556 0.696 0.950 0.700 CB 1.440 21 residues pruned to eliminate duplicates Z: 13 21.550 2.228 0.486 0.894 0.833 0.833 CB 1.618 13 residues pruned to eliminate duplicates Z: 21 25.058 2.141 0.594 0.687 0.950 0.750 CB 1.456 21 residues pruned to eliminate duplicates Z: 15 24.690 2.102 0.642 0.913 0.929 0.571 CB 1.458 15 residues pruned to eliminate duplicates Z: 22 18.294 2.056 0.496 0.611 0.810 0.714 CB 1.443 22 residues pruned to eliminate duplicates Z: 22 20.190 2.123 0.489 0.689 0.857 0.619 CB 1.368 22 residues pruned to eliminate duplicates Z: 23 11.266 1.888 0.477 0.348 0.864 0.364 CB 1.177 23 residues pruned to eliminate duplicates Z: 21 21.250 2.143 0.514 0.645 0.850 0.650 CB 1.505 21 residues pruned to eliminate duplicates Z: 21 25.573 2.174 0.631 0.684 0.950 0.650 CB 1.433 21 residues pruned to eliminate duplicates Z: 16 30.381 2.114 0.742 0.861 1.000 0.800 CB 1.566 16 residues pruned to eliminate duplicates Z: 17 24.568 2.049 0.580 0.805 0.938 0.812 CA 1.551 17 residues pruned to eliminate duplicates Z: 22 21.389 2.102 0.485 0.664 0.905 0.667 CB 1.420 22 residues pruned to eliminate duplicates Z: 21 23.036 2.176 0.465 0.702 0.950 0.550 CB 1.415 21 residues pruned to eliminate duplicates Z: 22 19.963 2.103 0.443 0.671 0.905 0.667 CB 1.355 22 residues pruned to eliminate duplicates Z: 33 24.287 2.058 0.512 0.641 0.875 0.688 CB 1.382 33 residues pruned to eliminate duplicates Z: 13 8.003 1.904 0.112 0.580 0.833 0.250 CB 1.213 13 residues pruned to eliminate duplicates Z: 13 12.708 1.990 0.212 0.783 1.000 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 15 10.947 1.976 0.223 0.606 0.857 0.500 CB 1.277 15 residues pruned to eliminate duplicates Z: 12 15.358 2.039 0.302 0.752 1.000 0.545 CB 1.393 12 residues pruned to eliminate duplicates Z: 15 10.664 1.882 0.397 0.578 0.857 0.643 CB 1.173 15 residues pruned to eliminate duplicates Z: 12 13.792 1.997 0.579 0.644 0.818 0.818 CB 1.409 12 residues pruned to eliminate duplicates Z: 17 12.506 1.812 0.541 0.539 0.812 0.625 CB 1.327 17 residues pruned to eliminate duplicates Z: 11 15.858 2.092 0.315 0.824 1.000 0.800 CB 1.377 11 residues pruned to eliminate duplicates Z: 13 15.674 2.017 0.368 0.702 0.917 0.750 CB 1.488 13 residues pruned to eliminate duplicates Z: 12 16.232 2.070 0.406 0.746 1.000 0.727 CB 1.350 12 residues pruned to eliminate duplicates Z: 9 11.924 1.768 0.678 0.678 0.875 0.750 CB 1.378 10 residues pruned to eliminate duplicates Z: 6 3.906 1.617 0.728 0.298 0.600 0.400 O 1.305 6 residues pruned to eliminate duplicates Z: 26 14.580 1.767 0.334 0.527 0.920 0.680 CB 1.309 27 residues pruned to eliminate duplicates Z: 6 4.992 1.554 0.426 0.485 1.000 0.200 N 1.023 6 residues pruned to eliminate duplicates Z: 12 13.218 1.967 0.756 0.553 0.909 0.455 CA 1.206 12 residues pruned to eliminate duplicates Z: 6 3.562 1.522 0.743 0.377 0.600 0.400 CA 1.141 6 residues pruned to eliminate duplicates Z: 89 53.448 2.194 0.675 0.511 0.943 0.682 CB 1.625 89 residues pruned to eliminate duplicates Z: 94 53.389 2.164 0.722 0.517 0.925 0.699 CB 1.580 94 residues pruned to eliminate duplicates Z: 89 56.711 2.194 0.738 0.533 0.943 0.693 CA 1.626 89 residues pruned to eliminate duplicates Z: 88 56.833 2.206 0.696 0.541 0.966 0.690 CB 1.619 88 residues pruned to eliminate duplicates Z: 89 59.274 2.198 0.729 0.549 0.966 0.727 CA 1.642 89 residues pruned to eliminate duplicates Z: 128 64.821 2.194 0.664 0.549 0.929 0.654 CA 1.617 128 residues pruned to eliminate duplicates Z: 101 55.575 2.173 0.714 0.516 0.920 0.660 CB 1.596 101 residues pruned to eliminate duplicates Z: 100 47.071 2.135 0.633 0.476 0.909 0.606 CB 1.529 100 residues pruned to eliminate duplicates Z: 86 52.648 2.203 0.704 0.505 0.941 0.694 CB 1.609 86 residues pruned to eliminate duplicates Z: 91 57.000 2.189 0.743 0.525 0.944 0.633 CB 1.627 91 residues pruned to eliminate duplicates Z: 98 55.686 2.199 0.691 0.529 0.918 0.639 CB 1.611 98 residues pruned to eliminate duplicates Z: 88 55.345 2.205 0.686 0.545 0.954 0.713 CB 1.601 88 residues pruned to eliminate duplicates Z: 90 53.454 2.180 0.660 0.519 0.966 0.640 CB 1.590 90 residues pruned to eliminate duplicates Z: 88 52.920 2.212 0.635 0.516 0.943 0.586 CB 1.639 88 residues pruned to eliminate duplicates Z: 100 56.430 2.164 0.749 0.534 0.919 0.636 CB 1.577 100 residues pruned to eliminate duplicates Z: 88 57.149 2.200 0.696 0.542 0.977 0.644 CB 1.613 88 residues pruned to eliminate duplicates Z: 88 56.381 2.182 0.719 0.536 0.966 0.598 CB 1.612 88 residues pruned to eliminate duplicates Z: 89 56.292 2.182 0.712 0.545 0.943 0.670 CA 1.630 89 residues pruned to eliminate duplicates Z: 96 58.873 2.202 0.723 0.546 0.937 0.674 CA 1.626 96 residues pruned to eliminate duplicates Z: 89 54.877 2.198 0.703 0.513 0.955 0.625 CB 1.617 89 residues pruned to eliminate duplicates Z: 90 54.585 2.197 0.704 0.521 0.933 0.618 CB 1.623 90 residues pruned to eliminate duplicates Z: 81 58.934 2.194 0.845 0.540 0.950 0.700 CB 1.647 81 residues pruned to eliminate duplicates Z: 85 56.239 2.182 0.768 0.544 0.940 0.738 CB 1.620 85 residues pruned to eliminate duplicates Z: 44 39.781 2.202 0.742 0.531 0.907 0.558 CA 1.692 44 residues pruned to eliminate duplicates Z: 90 55.690 2.188 0.686 0.528 0.955 0.685 CB 1.630 90 residues pruned to eliminate duplicates Z: 90 56.681 2.181 0.724 0.520 0.944 0.685 CB 1.660 90 residues pruned to eliminate duplicates Z: 90 57.195 2.180 0.749 0.530 0.966 0.652 CB 1.598 90 residues pruned to eliminate duplicates Z: 93 51.942 2.151 0.735 0.514 0.902 0.598 CB 1.586 93 residues pruned to eliminate duplicates Z: 87 55.760 2.203 0.745 0.527 0.942 0.674 CB 1.616 87 residues pruned to eliminate duplicates Z: 98 57.470 2.177 0.717 0.524 0.938 0.619 CB 1.626 98 residues pruned to eliminate duplicates Z: 89 55.719 2.199 0.682 0.527 0.955 0.625 CA 1.637 89 residues pruned to eliminate duplicates Z: 89 56.347 2.202 0.753 0.532 0.920 0.693 CA 1.637 89 residues pruned to eliminate duplicates Z: 89 54.429 2.200 0.692 0.536 0.943 0.693 CA 1.595 89 residues pruned to eliminate duplicates Z: 90 60.165 2.199 0.799 0.539 0.955 0.719 CB 1.624 90 residues pruned to eliminate duplicates Z: 87 58.134 2.218 0.721 0.531 0.965 0.674 CA 1.651 87 residues pruned to eliminate duplicates Z: 88 58.510 2.211 0.776 0.539 0.954 0.724 CB 1.610 88 residues pruned to eliminate duplicates Z: 89 56.911 2.195 0.712 0.536 0.955 0.716 CB 1.631 89 residues pruned to eliminate duplicates Z: 88 56.528 2.201 0.726 0.528 0.954 0.701 CB 1.627 88 residues pruned to eliminate duplicates Z: 88 56.731 2.199 0.689 0.544 0.977 0.690 CA 1.605 88 residues pruned to eliminate duplicates Z: 180 72.743 2.146 0.655 0.532 0.944 0.637 CB 1.570 180 residues pruned to eliminate duplicates Z: 100 54.209 2.173 0.698 0.515 0.929 0.566 CB 1.565 100 residues pruned to eliminate duplicates Z: 88 56.815 2.206 0.705 0.528 0.966 0.690 CA 1.633 88 residues pruned to eliminate duplicates Z: 90 56.560 2.177 0.785 0.520 0.944 0.629 CA 1.602 90 residues pruned to eliminate duplicates Z: 86 56.418 2.225 0.690 0.537 0.965 0.659 CB 1.626 86 residues pruned to eliminate duplicates Z: 88 60.675 2.212 0.811 0.541 0.966 0.690 CB 1.616 88 residues pruned to eliminate duplicates Z: 88 57.149 2.209 0.693 0.534 0.966 0.655 CB 1.641 88 residues pruned to eliminate duplicates Z: 101 53.728 2.155 0.684 0.516 0.930 0.630 CB 1.566 101 residues pruned to eliminate duplicates Z: 192 72.000 2.135 0.653 0.524 0.942 0.654 CB 1.530 192 residues pruned to eliminate duplicates Z: 87 62.027 2.210 0.809 0.549 0.988 0.663 CB 1.614 87 residues pruned to eliminate duplicates Z: 88 60.951 2.213 0.798 0.553 0.954 0.701 CA 1.634 88 residues pruned to eliminate duplicates Z: 94 55.911 2.157 0.772 0.525 0.925 0.667 CB 1.601 94 residues pruned to eliminate duplicates Z: 90 58.255 2.169 0.774 0.528 0.966 0.685 CA 1.616 90 residues pruned to eliminate duplicates Z: 88 57.155 2.198 0.698 0.541 0.989 0.632 CB 1.596 88 residues pruned to eliminate duplicates Z: 89 57.990 2.202 0.744 0.537 0.955 0.716 CA 1.626 89 residues pruned to eliminate duplicates Z: 101 58.363 2.175 0.755 0.515 0.950 0.630 CB 1.586 101 residues pruned to eliminate duplicates Z: 90 55.488 2.187 0.764 0.525 0.910 0.652 CA 1.634 90 residues pruned to eliminate duplicates Z: 88 59.444 2.213 0.777 0.540 0.966 0.678 CA 1.613 88 residues pruned to eliminate duplicates Z: 91 57.765 2.187 0.791 0.519 0.944 0.678 CB 1.614 91 residues pruned to eliminate duplicates Z: 88 59.740 2.220 0.757 0.536 0.966 0.678 CB 1.641 88 residues pruned to eliminate duplicates Z: 88 58.494 2.209 0.759 0.545 0.966 0.701 CB 1.599 88 residues pruned to eliminate duplicates Z: 86 55.210 2.205 0.728 0.524 0.941 0.612 CA 1.630 86 residues pruned to eliminate duplicates Z: 89 58.783 2.201 0.719 0.541 0.977 0.739 CA 1.628 89 residues pruned to eliminate duplicates Z: 88 58.473 2.194 0.733 0.541 0.966 0.724 CA 1.641 88 residues pruned to eliminate duplicates Z: 90 56.755 2.186 0.753 0.533 0.944 0.663 CA 1.610 90 residues pruned to eliminate duplicates Z: 90 57.852 2.205 0.717 0.535 0.955 0.629 CB 1.639 90 residues pruned to eliminate duplicates Z: 88 55.105 2.185 0.731 0.519 0.954 0.632 CB 1.608 88 residues pruned to eliminate duplicates Z: 84 53.371 2.191 0.710 0.510 0.952 0.663 CA 1.626 84 residues pruned to eliminate duplicates Z: 90 55.801 2.191 0.731 0.525 0.944 0.652 CA 1.611 90 residues pruned to eliminate duplicates Z: 88 54.315 2.196 0.714 0.533 0.943 0.678 CA 1.590 88 residues pruned to eliminate duplicates Z: 95 55.869 2.196 0.713 0.530 0.915 0.660 CB 1.626 95 residues pruned to eliminate duplicates Z: 45 34.330 2.173 0.604 0.460 0.977 0.659 CA 1.584 45 residues pruned to eliminate duplicates Z: 87 58.453 2.213 0.742 0.530 0.965 0.628 CA 1.645 87 residues pruned to eliminate duplicates Z: 98 57.950 2.202 0.715 0.545 0.938 0.629 CA 1.589 98 residues pruned to eliminate duplicates Z: 153 64.929 2.162 0.620 0.513 0.928 0.658 CB 1.600 153 residues pruned to eliminate duplicates Z: 101 56.204 2.177 0.717 0.519 0.930 0.630 CA 1.586 101 residues pruned to eliminate duplicates Z: 88 54.770 2.198 0.649 0.533 0.977 0.690 CA 1.606 88 residues pruned to eliminate duplicates Z: 89 57.167 2.203 0.724 0.531 0.955 0.636 CA 1.630 89 residues pruned to eliminate duplicates Z: 88 57.127 2.214 0.717 0.534 0.954 0.644 CA 1.634 88 residues pruned to eliminate duplicates Z: 87 57.613 2.227 0.690 0.549 0.965 0.733 CA 1.630 87 residues pruned to eliminate duplicates Z: 91 55.353 2.167 0.740 0.521 0.956 0.656 CB 1.587 91 residues pruned to eliminate duplicates Z: 12 10.075 1.982 0.380 0.418 0.909 0.364 CB 1.330 12 residues pruned to eliminate duplicates Z: 89 57.957 2.200 0.729 0.521 0.966 0.682 CA 1.647 89 residues pruned to eliminate duplicates Z: 88 54.211 2.199 0.659 0.528 0.966 0.701 CA 1.605 88 residues pruned to eliminate duplicates Z: 178 71.422 2.148 0.593 0.540 0.966 0.678 CA 1.561 178 residues pruned to eliminate duplicates Z: 90 55.022 2.193 0.693 0.531 0.944 0.640 CA 1.614 90 residues pruned to eliminate duplicates Z: 142 67.856 2.192 0.653 0.535 0.950 0.702 CA 1.603 142 residues pruned to eliminate duplicates Z: 62 31.809 2.117 0.461 0.491 0.869 0.623 CA 1.530 62 residues pruned to eliminate duplicates Z: 83 41.512 2.110 0.485 0.554 0.915 0.695 CA 1.517 83 residues pruned to eliminate duplicates Z: 40 36.534 2.178 0.530 0.641 0.974 0.744 CB 1.578 40 residues pruned to eliminate duplicates Z: 84 41.384 2.150 0.556 0.466 0.904 0.614 CB 1.555 84 residues pruned to eliminate duplicates Z: 22 23.664 2.202 0.631 0.633 0.905 0.667 CA 1.402 22 residues pruned to eliminate duplicates Z: 16 18.730 2.081 0.597 0.598 0.933 0.667 CA 1.420 16 residues pruned to eliminate duplicates Z: 103 46.505 2.097 0.585 0.553 0.892 0.637 CB 1.474 103 residues pruned to eliminate duplicates Z: 66 35.799 2.123 0.504 0.513 0.877 0.692 CB 1.565 66 residues pruned to eliminate duplicates Z: 26 24.293 2.133 0.552 0.589 0.880 0.560 CA 1.531 26 residues pruned to eliminate duplicates Z: 45 34.665 2.142 0.583 0.586 0.932 0.727 CB 1.523 45 residues pruned to eliminate duplicates Z: 149 66.950 2.183 0.655 0.526 0.939 0.662 CB 1.581 149 residues pruned to eliminate duplicates Z: 48 31.795 2.098 0.496 0.593 0.915 0.745 CA 1.477 48 residues pruned to eliminate duplicates Z: 58 35.125 2.149 0.565 0.535 0.912 0.667 CA 1.465 58 residues pruned to eliminate duplicates Z: 101 43.361 2.080 0.448 0.553 0.900 0.660 CB 1.519 101 residues pruned to eliminate duplicates Z: 33 29.846 2.179 0.579 0.540 0.938 0.656 CB 1.572 33 residues pruned to eliminate duplicates Z: 59 32.569 2.125 0.515 0.533 0.862 0.672 CA 1.491 59 residues pruned to eliminate duplicates Z: 44 34.482 2.113 0.582 0.617 0.907 0.605 CB 1.553 44 residues pruned to eliminate duplicates Z: 52 39.523 2.177 0.661 0.560 0.922 0.686 CA 1.566 52 residues pruned to eliminate duplicates Z: 61 36.356 2.159 0.457 0.527 0.933 0.617 CA 1.556 61 residues pruned to eliminate duplicates Z: 44 37.417 2.149 0.660 0.636 0.930 0.767 CA 1.514 44 residues pruned to eliminate duplicates Z: 92 41.904 2.077 0.526 0.522 0.901 0.604 CB 1.505 92 residues pruned to eliminate duplicates Z: 40 29.663 2.154 0.474 0.555 0.923 0.692 CA 1.536 40 residues pruned to eliminate duplicates Z: 91 44.857 2.109 0.492 0.551 0.956 0.644 CA 1.496 91 residues pruned to eliminate duplicates Z: 141 67.985 2.161 0.694 0.538 0.936 0.629 CB 1.615 141 residues pruned to eliminate duplicates Z: 59 35.303 2.107 0.608 0.532 0.897 0.672 CB 1.478 59 residues pruned to eliminate duplicates Z: 75 38.800 2.028 0.610 0.512 0.946 0.568 CB 1.442 75 residues pruned to eliminate duplicates Z: 21 18.775 2.096 0.829 0.410 0.800 0.450 CB 1.504 21 residues pruned to eliminate duplicates Z: 39 24.955 2.088 0.455 0.486 0.895 0.658 CA 1.509 39 residues pruned to eliminate duplicates Z: 32 20.828 2.056 0.394 0.508 0.903 0.613 CA 1.433 32 residues pruned to eliminate duplicates Z: 71 37.283 2.054 0.554 0.519 0.943 0.629 CB 1.453 71 residues pruned to eliminate duplicates Z: 68 34.816 2.109 0.515 0.494 0.896 0.612 CB 1.495 68 residues pruned to eliminate duplicates Z: 90 38.700 2.068 0.471 0.527 0.888 0.562 CB 1.478 90 residues pruned to eliminate duplicates Z: 36 22.130 2.034 0.378 0.493 0.914 0.600 CA 1.470 36 residues pruned to eliminate duplicates Z: 51 34.667 2.104 0.539 0.582 0.920 0.620 CA 1.522 51 residues pruned to eliminate duplicates Z: 92 48.112 2.117 0.603 0.555 0.923 0.703 CB 1.527 92 residues pruned to eliminate duplicates Z: 20 16.356 2.005 0.279 0.619 0.947 0.842 CA 1.381 20 residues pruned to eliminate duplicates Z: 51 33.916 2.128 0.490 0.512 0.980 0.620 CA 1.525 51 residues pruned to eliminate duplicates Z: 34 31.817 2.072 0.762 0.543 0.939 0.697 CA 1.549 34 residues pruned to eliminate duplicates Z: 61 39.338 2.150 0.513 0.545 0.967 0.600 CB 1.545 61 residues pruned to eliminate duplicates Z: 79 35.856 2.043 0.491 0.527 0.910 0.551 CB 1.427 79 residues pruned to eliminate duplicates Z: 91 41.987 2.073 0.514 0.530 0.922 0.511 CB 1.484 91 residues pruned to eliminate duplicates Z: 51 34.445 2.135 0.556 0.477 0.980 0.660 CA 1.531 51 residues pruned to eliminate duplicates Z: 34 25.887 2.108 0.557 0.489 0.909 0.606 CB 1.526 34 residues pruned to eliminate duplicates Z: 52 34.500 2.102 0.548 0.509 0.941 0.549 CB 1.563 52 residues pruned to eliminate duplicates Z: 82 35.726 2.034 0.506 0.516 0.877 0.580 CB 1.455 82 residues pruned to eliminate duplicates Z: 83 38.285 2.054 0.557 0.507 0.890 0.622 CA 1.474 83 residues pruned to eliminate duplicates Z: 90 40.482 2.083 0.513 0.522 0.910 0.596 CB 1.464 90 residues pruned to eliminate duplicates Z: 71 36.205 2.045 0.534 0.533 0.900 0.614 CA 1.483 71 residues pruned to eliminate duplicates Z: 70 36.152 2.055 0.574 0.507 0.928 0.609 CB 1.440 70 residues pruned to eliminate duplicates Z: 51 31.237 2.073 0.590 0.509 0.920 0.640 CB 1.444 51 residues pruned to eliminate duplicates Z: 65 40.303 2.124 0.568 0.528 0.938 0.625 CA 1.570 65 residues pruned to eliminate duplicates Z: 50 30.973 2.051 0.545 0.508 0.918 0.592 CB 1.509 50 residues pruned to eliminate duplicates Z: 53 24.873 1.943 0.588 0.530 0.885 0.558 CB 1.227 53 residues pruned to eliminate duplicates Z: 34 15.083 1.872 0.536 0.397 0.848 0.485 CB 1.200 34 residues pruned to eliminate duplicates Z: 57 19.997 1.885 0.472 0.464 0.893 0.589 CB 1.119 57 residues pruned to eliminate duplicates Z: 20 10.778 1.922 0.413 0.376 0.895 0.632 CB 1.161 20 residues pruned to eliminate duplicates Z: 61 29.162 1.966 0.647 0.520 0.900 0.600 CB 1.266 61 residues pruned to eliminate duplicates Z: 32 18.544 1.884 0.584 0.490 0.935 0.581 CB 1.205 32 residues pruned to eliminate duplicates Z: 47 26.294 1.928 0.708 0.519 0.891 0.630 CB 1.296 47 residues pruned to eliminate duplicates Z: 74 29.204 1.935 0.557 0.517 0.849 0.534 CB 1.314 74 residues pruned to eliminate duplicates Z: 25 11.948 1.918 0.584 0.340 0.875 0.542 CB 1.092 25 residues pruned to eliminate duplicates Z: 14 8.079 1.968 0.581 0.304 0.769 0.538 CB 1.165 14 residues pruned to eliminate duplicates Z: 59 27.021 1.959 0.568 0.500 0.948 0.569 CB 1.217 59 residues pruned to eliminate duplicates Z: 50 24.447 1.966 0.595 0.533 0.878 0.551 CB 1.229 50 residues pruned to eliminate duplicates Z: 64 28.460 1.921 0.659 0.546 0.889 0.571 CB 1.210 64 residues pruned to eliminate duplicates Z: 63 24.295 1.926 0.371 0.452 0.903 0.581 CB 1.358 53 residues pruned to eliminate duplicates Z: 19 29.695 1.989 0.801 0.869 1.000 0.778 CB 1.428 19 residues pruned to eliminate duplicates Z: 57 26.546 1.974 0.643 0.504 0.875 0.571 CB 1.245 57 residues pruned to eliminate duplicates Z: 27 29.955 2.051 0.686 0.730 1.000 0.731 CB 1.382 27 residues pruned to eliminate duplicates Z: 28 26.206 2.074 0.539 0.684 0.926 0.630 CB 1.441 28 residues pruned to eliminate duplicates Z: 64 26.588 1.929 0.664 0.494 0.889 0.540 CB 1.181 64 residues pruned to eliminate duplicates Z: 66 34.042 2.024 0.646 0.614 0.892 0.662 CB 1.275 66 residues pruned to eliminate duplicates Z: 49 29.641 1.996 0.745 0.567 0.917 0.604 CB 1.255 49 residues pruned to eliminate duplicates Z: 65 23.407 1.891 0.512 0.437 0.844 0.500 CB 1.294 65 residues pruned to eliminate duplicates Z: 30 26.610 1.983 0.673 0.680 0.931 0.586 CB 1.357 30 residues pruned to eliminate duplicates Z: 50 26.728 1.966 0.672 0.549 0.918 0.531 CB 1.205 50 residues pruned to eliminate duplicates Z: 48 29.315 2.006 0.706 0.555 0.915 0.574 CB 1.294 48 residues pruned to eliminate duplicates Z: 73 33.703 1.988 0.605 0.570 0.917 0.486 CB 1.269 73 residues pruned to eliminate duplicates Z: 42 27.047 2.016 0.719 0.511 0.927 0.537 CB 1.301 42 residues pruned to eliminate duplicates Z: 40 25.901 2.009 0.712 0.549 0.923 0.436 CB 1.245 40 residues pruned to eliminate duplicates Z: 29 26.751 2.027 0.800 0.635 0.929 0.393 CB 1.314 29 residues pruned to eliminate duplicates Z: 63 32.268 1.956 0.817 0.541 0.903 0.532 CB 1.226 63 residues pruned to eliminate duplicates Z: 62 30.653 1.950 0.754 0.526 0.902 0.443 CB 1.241 62 residues pruned to eliminate duplicates Z: 43 24.962 1.997 0.591 0.511 0.929 0.333 CB 1.291 43 residues pruned to eliminate duplicates Z: 28 27.310 1.978 0.874 0.670 0.889 0.444 CB 1.363 28 residues pruned to eliminate duplicates Z: 47 27.815 1.984 0.734 0.572 0.913 0.565 CB 1.218 47 residues pruned to eliminate duplicates Z: 50 26.666 1.961 0.681 0.520 0.918 0.449 CB 1.233 50 residues pruned to eliminate duplicates Z: 42 26.665 1.973 0.726 0.576 0.878 0.488 CB 1.295 42 residues pruned to eliminate duplicates Z: 40 28.353 2.020 0.807 0.618 0.872 0.359 CB 1.276 40 residues pruned to eliminate duplicates Z: 77 31.235 1.941 0.712 0.509 0.882 0.487 CB 1.211 77 residues pruned to eliminate duplicates Z: 60 27.133 1.985 0.642 0.523 0.864 0.458 CB 1.225 60 residues pruned to eliminate duplicates Z: 10 7.658 1.917 0.270 0.542 0.889 0.333 CB 1.132 10 residues pruned to eliminate duplicates Z: 18 10.677 1.726 0.494 0.420 0.882 0.471 CA 1.237 18 residues pruned to eliminate duplicates Z: 14 11.436 1.880 0.439 0.492 0.923 0.462 CB 1.281 14 residues pruned to eliminate duplicates Z: 17 12.848 1.789 0.588 0.483 0.938 0.625 CA 1.227 17 residues pruned to eliminate duplicates Z: 12 10.142 1.882 0.480 0.479 1.000 0.364 CB 1.121 12 residues pruned to eliminate duplicates Z: 61 29.439 1.952 0.739 0.513 0.917 0.500 CB 1.205 61 residues pruned to eliminate duplicates Z: 52 27.769 2.007 0.654 0.517 0.902 0.510 CB 1.277 52 residues pruned to eliminate duplicates Z: 71 31.185 1.945 0.695 0.514 0.914 0.500 CB 1.219 71 residues pruned to eliminate duplicates Z: 16 19.046 2.053 0.713 0.488 0.933 0.733 CB 1.517 Z: 6 7.164 1.870 0.672 0.365 0.800 0.800 CB 1.482 6 residues pruned to eliminate duplicates Z: 73 52.711 2.205 0.827 0.492 0.931 0.681 CB 1.670 89 residues pruned to eliminate duplicates Z: 17 14.388 1.955 0.745 0.429 0.875 0.562 CB 1.296 Z: 8 10.772 1.686 0.898 0.665 0.857 0.143 N 1.274 11 residues pruned to eliminate duplicates Z: 6 16.498 1.996 1.076 0.737 1.000 0.800 CA 1.439 6 residues pruned to eliminate duplicates Z: 82 42.450 2.087 0.716 0.442 0.938 0.593 CB 1.490 96 residues pruned to eliminate duplicates Z: 18 15.505 2.017 0.611 0.405 0.882 0.471 CB 1.449 Z: 10 6.596 1.745 0.560 0.426 0.667 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 7 3.209 1.601 0.343 0.409 0.667 0.167 N 1.006 7 residues pruned to eliminate duplicates Z: 20 11.992 1.730 0.765 0.492 0.895 0.684 CB 1.015 22 residues pruned to eliminate duplicates Z: 12 12.437 1.758 0.594 0.698 1.000 0.545 CB 1.118 12 residues pruned to eliminate duplicates Z: 10 13.658 1.860 0.914 0.558 0.889 0.667 CA 1.360 10 residues pruned to eliminate duplicates Z: 11 14.466 1.852 0.998 0.511 1.000 0.800 CB 1.223 11 residues pruned to eliminate duplicates Z: 12 15.516 1.783 0.764 0.537 1.000 0.727 CA 1.436 12 residues pruned to eliminate duplicates Z: 7 5.939 1.742 0.873 0.433 0.833 0.833 CA 0.956 7 residues pruned to eliminate duplicates Z: 11 16.863 1.864 1.059 0.599 0.900 0.800 CB 1.405 12 residues pruned to eliminate duplicates Z: 6 8.773 1.602 1.239 0.460 1.000 0.600 CA 1.140 6 residues pruned to eliminate duplicates Z: 10 15.313 1.905 1.017 0.580 0.889 0.889 CB 1.384 10 residues pruned to eliminate duplicates Z: 24 12.303 1.738 0.802 0.380 0.826 0.696 CB 1.126 24 residues pruned to eliminate duplicates Z: 6 4.322 1.594 0.823 0.291 1.000 0.200 CB 0.841 6 residues pruned to eliminate duplicates Z: 12 9.609 1.671 0.619 0.481 1.000 0.364 CB 1.092 12 residues pruned to eliminate duplicates Z: 24 19.090 1.853 0.646 0.675 1.000 0.652 CB 1.111 23 residues pruned to eliminate duplicates Z: 16 17.481 1.850 0.851 0.826 1.000 0.667 CB 0.994 16 residues pruned to eliminate duplicates Z: 36 20.276 1.852 0.809 0.556 0.886 0.629 CB 1.094 36 residues pruned to eliminate duplicates Z: 24 15.318 1.798 0.769 0.639 0.870 0.522 CB 1.013 24 residues pruned to eliminate duplicates Z: 25 15.809 1.781 0.645 0.630 0.958 0.667 CB 1.017 25 residues pruned to eliminate duplicates Z: 24 18.211 1.869 0.645 0.674 0.957 0.652 CB 1.099 25 residues pruned to eliminate duplicates Z: 16 21.137 1.881 1.110 0.839 0.933 0.600 CB 1.100 17 residues pruned to eliminate duplicates Z: 16 22.036 1.836 1.050 0.834 1.000 0.667 CB 1.133 16 residues pruned to eliminate duplicates Z: 23 18.376 1.872 0.779 0.674 0.955 0.682 CB 1.049 23 residues pruned to eliminate duplicates Z: 14 22.167 1.955 0.991 0.846 0.923 0.769 CB 1.271 13 residues pruned to eliminate duplicates Z: 13 23.297 1.943 1.210 0.911 0.917 0.417 CB 1.211 14 residues pruned to eliminate duplicates Z: 16 26.094 1.917 1.179 0.854 1.000 0.600 CB 1.192 16 residues pruned to eliminate duplicates Z: 16 25.420 1.906 1.227 0.867 1.000 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 36 24.272 1.847 0.951 0.577 0.914 0.657 CB 1.156 36 residues pruned to eliminate duplicates Z: 107 59.135 2.150 0.679 0.556 0.962 0.717 CB 1.566 107 residues pruned to eliminate duplicates Z: 24 14.212 1.968 0.572 0.435 0.826 0.652 CB 1.240 14 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 7 B: 41 C: 201 D: 15 E: 41 F: 24 CC for partial structure against native data = 38.39 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.417, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.805 for dens.mod. cycle 9 TimeTaking 185.63