null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:47:04 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.ins Phases from ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.phi Native data from ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.hkl Listing output to ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.lst Phases output to ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.phs Poly-Ala trace output to ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 61 Allowed origin shift code: 8 40364 Reflections read from file ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.phi 40364 Reflections read from file ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.hkl 40364 Unique data, highest resolution = 2.010 Angstroms Anisotropic scaling: intensities multiplied by -0.000056h^2 -0.000056k^2 +0.000269l^2 +0.000000kl +0.000000hl -0.000056hk 505 Reflections with d > 2.210 and 0 in range 2.210 > d > 2.010 added Density sharpening factor set to 0.73 Fourier grid = 256 x 256 x 19 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.564 ** -f missing ?? ** = 0.298, Contrast = 0.229, Connect. = 0.697 for dens.mod. cycle 1 = 0.299, Contrast = 0.286, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.394, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.471, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.660, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2522 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 18.042 1.790 0.741 0.734 0.923 0.538 CB 1.410 B: 11 17.676 1.895 0.625 0.795 1.000 0.900 CB 1.402 11 residues pruned to eliminate duplicates C: 18 19.069 1.920 0.807 0.867 0.824 0.529 CB 1.185 D: 12 12.854 1.761 0.587 0.768 0.909 0.545 CB 1.203 E: 11 19.276 1.975 0.791 0.887 0.900 0.700 CB 1.380 12 residues pruned to eliminate duplicates F: 16 16.946 1.939 0.723 0.876 0.800 0.533 CB 1.190 16 residues pruned to eliminate duplicates G: 11 17.599 1.971 0.725 0.854 0.900 0.700 CB 1.344 11 residues pruned to eliminate duplicates H: 13 16.748 1.923 1.035 0.811 0.833 0.333 CB 1.131 I: 27 17.849 1.890 0.855 0.484 0.769 0.385 CB 1.319 J: 7 10.961 1.790 0.358 0.873 0.833 0.833 N 1.609 K: 9 9.034 1.802 0.719 0.772 0.625 0.625 CB 1.297 L: 9 13.049 2.025 0.687 0.836 0.875 0.625 CB 1.155 M: 12 10.604 1.897 0.137 0.902 1.000 0.909 CB 1.057 N: 12 16.123 1.974 0.589 0.892 1.000 1.000 CB 1.113 13 residues pruned to eliminate duplicates O: 11 12.488 1.701 0.649 0.732 0.800 0.700 O 1.427 8 residues pruned to eliminate duplicates P: 14 22.844 2.081 0.657 0.896 1.000 0.692 CB 1.317 14 residues pruned to eliminate duplicates Q: 22 11.178 1.799 0.625 0.370 0.762 0.333 CB 1.258 15 residues pruned to eliminate duplicates R: 10 15.799 1.994 0.839 0.828 0.778 0.778 CB 1.390 10 residues pruned to eliminate duplicates S: 13 18.313 1.897 0.677 0.879 1.000 0.667 CB 1.205 T: 12 13.275 1.797 0.649 0.837 1.000 0.818 CB 1.010 12 residues pruned to eliminate duplicates U: 15 17.358 2.007 0.497 0.911 0.929 0.714 CB 1.178 17 residues pruned to eliminate duplicates V: 9 9.728 1.940 0.249 0.843 0.875 0.750 CA 1.208 9 residues pruned to eliminate duplicates W: 7 19.376 2.023 0.812 0.893 1.000 0.667 CA 1.548 X: 24 17.964 1.865 0.749 0.556 0.957 0.609 CB 1.137 Y: 8 15.897 1.900 0.890 0.779 0.857 0.429 CA 1.527 8 residues pruned to eliminate duplicates Z: 6 4.613 1.430 0.378 0.764 1.000 0.600 CB 0.828 Z: 9 10.169 1.850 0.257 0.850 1.000 0.750 CB 1.146 Z: 12 6.959 1.802 0.059 0.692 0.727 0.455 CB 1.269 Z: 18 14.984 1.903 0.557 0.781 0.882 0.706 CB 1.086 14 residues pruned to eliminate duplicates Z: 18 14.807 1.948 0.349 0.865 0.882 0.765 CB 1.135 18 residues pruned to eliminate duplicates 6 0.709 1.793 -0.203 0.286 1.000 0.400 CB 0.282 ? Z: 16 18.034 1.982 1.022 0.613 0.867 0.267 CA 1.204 16 residues pruned to eliminate duplicates Z: 10 6.653 1.878 0.573 0.420 0.778 0.444 CB 1.050 Z: 11 13.019 2.016 0.247 0.911 0.900 0.800 CB 1.289 11 residues pruned to eliminate duplicates Z: 10 11.120 1.798 1.027 0.274 1.000 0.444 CA 1.315 10 residues pruned to eliminate duplicates Z: 9 7.521 1.507 0.307 0.889 1.000 0.750 CB 0.972 Z: 12 14.019 1.986 0.858 0.726 0.727 0.455 CB 1.285 12 residues pruned to eliminate duplicates Z: 10 9.912 1.954 0.866 0.493 0.889 0.667 CB 1.026 Z: 17 16.348 2.009 0.287 0.896 0.938 0.812 CB 1.208 12 residues pruned to eliminate duplicates Z: 6 2.355 1.860 0.151 0.323 0.600 0.400 CB 0.997 Z: 17 16.547 1.867 0.776 0.390 1.000 0.500 CB 1.402 18 residues pruned to eliminate duplicates Z: 9 14.859 1.897 0.700 0.828 1.000 0.875 CB 1.226 12 residues pruned to eliminate duplicates Z: 11 10.308 1.612 0.481 0.859 0.800 0.400 N 1.256 7 residues pruned to eliminate duplicates Z: 7 7.905 1.911 0.065 0.685 1.000 0.333 CB 1.339 7 residues pruned to eliminate duplicates Z: 8 14.868 1.998 0.912 0.817 0.714 0.571 CA 1.564 8 residues pruned to eliminate duplicates Z: 10 12.431 1.723 0.736 0.784 0.889 0.667 CA 1.214 13 residues pruned to eliminate duplicates Z: 9 14.806 2.011 0.767 0.874 0.875 0.625 CB 1.225 9 residues pruned to eliminate duplicates Z: 6 11.937 2.015 0.613 0.846 0.800 0.800 CA 1.526 6 residues pruned to eliminate duplicates Z: 9 10.851 1.758 0.532 0.812 0.750 0.500 CA 1.447 9 residues pruned to eliminate duplicates Z: 7 10.505 2.006 1.130 0.545 0.833 0.667 CB 1.153 10 residues pruned to eliminate duplicates Z: 14 22.511 1.862 0.739 0.805 0.923 0.538 N 1.600 14 residues pruned to eliminate duplicates Z: 14 14.571 1.915 0.921 0.540 0.923 0.769 CB 1.144 10 residues pruned to eliminate duplicates Z: 9 17.908 2.034 0.548 0.890 1.000 1.000 CB 1.447 9 residues pruned to eliminate duplicates Z: 10 16.159 2.023 0.784 0.906 1.000 1.000 CB 1.061 10 residues pruned to eliminate duplicates Z: 9 10.124 1.694 0.267 0.796 0.875 0.500 CA 1.471 9 residues pruned to eliminate duplicates Z: 19 21.637 1.884 0.775 0.827 1.000 0.778 CB 1.149 19 residues pruned to eliminate duplicates Z: 6 4.874 1.739 0.246 0.602 1.000 0.600 CB 0.912 Z: 13 11.636 1.934 0.735 0.448 0.750 0.500 CB 1.407 Z: 19 12.780 1.703 0.382 0.664 0.833 0.500 CB 1.319 19 residues pruned to eliminate duplicates Z: 8 17.649 2.116 0.496 0.851 1.000 0.857 CB 1.561 8 residues pruned to eliminate duplicates Z: 12 9.352 1.934 0.353 0.845 0.909 0.727 CB 0.881 12 residues pruned to eliminate duplicates Z: 6 11.878 2.192 0.550 0.829 0.800 0.600 CB 1.470 6 residues pruned to eliminate duplicates Z: 7 9.301 1.725 0.448 0.844 1.000 0.500 CB 1.131 8 residues pruned to eliminate duplicates Z: 14 18.384 2.054 0.365 0.922 1.000 0.923 CB 1.278 15 residues pruned to eliminate duplicates Z: 9 10.320 1.856 0.304 0.703 0.875 0.625 CB 1.431 8 residues pruned to eliminate duplicates Z: 19 14.697 1.895 0.295 0.861 0.944 0.667 CB 1.099 19 residues pruned to eliminate duplicates Z: 6 2.970 1.763 0.024 0.297 0.800 0.400 N 1.155 Z: 14 21.326 2.072 0.686 0.927 1.000 0.692 CB 1.186 16 residues pruned to eliminate duplicates Z: 8 9.647 1.595 0.654 0.672 1.000 0.857 CB 1.180 Z: 12 11.269 1.881 0.901 0.795 0.727 0.727 CB 1.009 12 residues pruned to eliminate duplicates Z: 12 18.888 1.969 0.640 0.864 1.000 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 13 14.199 1.927 0.512 0.891 0.917 0.750 CB 1.103 13 residues pruned to eliminate duplicates Z: 6 13.631 1.911 0.717 0.788 1.000 0.600 O 1.442 Z: 6 6.049 1.662 0.180 0.544 1.000 0.600 N 1.322 Z: 8 24.110 1.967 1.112 0.878 1.000 0.714 CA 1.591 7 residues pruned to eliminate duplicates Z: 9 11.249 1.680 0.485 0.812 0.875 0.375 N 1.388 8 residues pruned to eliminate duplicates Z: 8 5.352 1.817 0.357 0.285 0.714 0.571 CB 1.462 Z: 8 9.848 1.874 1.082 0.433 0.714 0.429 CB 1.432 6 residues pruned to eliminate duplicates Z: 6 7.024 1.692 0.285 0.783 0.800 0.800 CA 1.408 6 residues pruned to eliminate duplicates Z: 32 23.528 1.910 0.604 0.553 0.935 0.645 CA 1.400 25 residues pruned to eliminate duplicates Z: 11 12.130 1.739 1.077 0.798 0.800 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 14 7.697 1.827 0.565 0.333 0.846 0.462 CB 1.060 8 residues pruned to eliminate duplicates Z: 6 7.907 1.767 0.906 0.494 0.800 0.600 O 1.321 6 residues pruned to eliminate duplicates Z: 10 5.047 1.717 0.328 0.319 0.778 0.222 N 1.159 Z: 7 13.023 2.032 0.991 0.532 1.000 0.833 CB 1.274 7 residues pruned to eliminate duplicates Z: 6 6.441 1.621 0.588 0.418 1.000 0.800 CA 1.219 6 residues pruned to eliminate duplicates Z: 8 14.656 1.944 0.881 0.879 1.000 0.857 CB 1.099 8 residues pruned to eliminate duplicates Z: 10 15.333 1.968 0.533 0.869 0.889 0.778 CB 1.392 10 residues pruned to eliminate duplicates Z: 10 9.190 1.547 0.660 0.691 1.000 0.556 CB 1.001 10 residues pruned to eliminate duplicates Z: 7 3.939 1.206 0.697 0.263 1.000 0.500 CB 1.030 Z: 8 9.979 1.906 0.566 0.816 0.857 0.571 CA 1.120 8 residues pruned to eliminate duplicates Z: 6 5.426 1.700 0.332 0.651 0.800 0.600 CA 1.164 6 residues pruned to eliminate duplicates Z: 15 13.638 2.006 0.467 0.861 0.929 0.571 CB 0.980 15 residues pruned to eliminate duplicates Z: 9 9.358 1.651 0.371 0.844 0.750 0.500 CA 1.449 9 residues pruned to eliminate duplicates Z: 31 18.434 1.809 0.475 0.570 0.867 0.667 CA 1.359 31 residues pruned to eliminate duplicates Z: 6 10.068 2.063 0.259 0.840 0.800 0.600 CA 1.617 6 residues pruned to eliminate duplicates Z: 14 14.753 1.800 0.999 0.656 0.692 0.462 CB 1.421 14 residues pruned to eliminate duplicates Z: 9 10.225 1.859 0.738 0.537 0.875 0.625 CB 1.233 7 residues pruned to eliminate duplicates Z: 14 9.483 2.077 0.232 0.434 0.769 0.385 CA 1.430 14 residues pruned to eliminate duplicates Z: 16 14.966 1.906 0.681 0.873 0.867 0.400 CB 1.014 13 residues pruned to eliminate duplicates Z: 21 27.032 1.974 0.781 0.698 0.950 0.500 CB 1.511 18 residues pruned to eliminate duplicates Z: 12 15.092 1.791 0.575 0.887 1.000 0.727 CB 1.163 12 residues pruned to eliminate duplicates Z: 8 19.802 1.968 0.826 0.872 1.000 0.571 CB 1.517 8 residues pruned to eliminate duplicates Z: 23 19.116 1.871 0.493 0.554 1.000 0.727 CB 1.383 24 residues pruned to eliminate duplicates Z: 6 6.325 1.666 0.149 0.640 1.000 0.600 CB 1.296 6 residues pruned to eliminate duplicates Z: 15 9.688 1.794 0.528 0.536 0.857 0.714 CB 1.064 Z: 9 3.207 1.372 0.215 0.318 1.000 0.500 O 0.832 Z: 11 10.003 1.496 0.437 0.885 1.000 0.900 CB 1.063 Z: 10 14.046 1.817 0.598 0.603 1.000 0.667 N 1.462 9 residues pruned to eliminate duplicates Z: 14 16.282 2.076 0.755 0.930 0.923 0.462 CB 0.939 14 residues pruned to eliminate duplicates Z: 8 8.394 1.709 0.499 0.457 1.000 0.571 CA 1.293 Z: 7 8.015 1.636 0.709 0.688 0.833 0.667 CB 1.183 Z: 9 7.965 1.699 0.173 0.871 0.875 0.625 CA 1.178 9 residues pruned to eliminate duplicates Z: 10 20.469 1.990 0.845 0.899 1.000 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 8.441 1.706 0.161 0.758 1.000 0.556 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 4.514 1.804 0.372 0.528 0.714 0.571 CB 0.938 7 residues pruned to eliminate duplicates Z: 23 20.514 1.925 0.912 0.615 0.864 0.591 CB 1.234 32 residues pruned to eliminate duplicates Z: 8 11.608 1.719 0.182 0.876 1.000 0.857 CB 1.569 8 residues pruned to eliminate duplicates Z: 7 11.072 1.634 0.760 0.764 1.000 0.500 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 6.935 1.579 1.065 0.749 0.571 0.429 CB 1.126 7 residues pruned to eliminate duplicates Z: 10 15.583 2.025 0.455 0.903 1.000 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 13 16.231 1.799 0.541 0.748 0.917 0.583 CB 1.478 Z: 11 13.238 1.756 0.673 0.720 0.900 0.700 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 13.698 1.691 0.786 0.857 1.000 0.667 CB 1.115 10 residues pruned to eliminate duplicates Z: 31 15.316 1.896 0.812 0.358 0.900 0.567 CB 1.054 35 residues pruned to eliminate duplicates Z: 6 9.220 1.660 0.717 0.839 1.000 0.800 CB 1.080 6 residues pruned to eliminate duplicates Z: 12 12.279 1.943 0.394 0.755 0.727 0.455 CA 1.498 12 residues pruned to eliminate duplicates Z: 11 4.344 1.494 0.560 0.297 0.600 0.400 N 1.233 11 residues pruned to eliminate duplicates Z: 9 11.502 1.705 0.405 0.878 1.000 0.750 CB 1.231 10 residues pruned to eliminate duplicates Z: 7 5.844 1.769 0.277 0.471 1.000 0.500 CB 1.087 6 residues pruned to eliminate duplicates Z: 10 8.065 1.767 0.231 0.681 1.000 0.556 CB 1.046 Z: 9 7.468 1.566 0.659 0.507 0.875 0.500 CA 1.153 9 residues pruned to eliminate duplicates Z: 9 7.757 1.525 0.451 0.914 1.000 0.875 CB 0.877 9 residues pruned to eliminate duplicates Z: 8 11.309 1.886 0.591 0.824 0.857 0.857 CA 1.255 8 residues pruned to eliminate duplicates Z: 10 6.411 1.590 0.374 0.595 0.889 0.778 CB 1.005 7 residues pruned to eliminate duplicates Z: 10 17.062 1.854 0.601 0.835 1.000 0.889 CA 1.435 10 residues pruned to eliminate duplicates Z: 25 16.608 1.872 0.622 0.544 0.833 0.583 CB 1.284 38 residues pruned to eliminate duplicates Z: 11 14.901 1.902 0.810 0.562 0.900 0.800 N 1.432 11 residues pruned to eliminate duplicates Z: 6 2.837 1.330 0.351 0.465 0.800 0.600 N 0.914 Z: 12 12.801 1.735 1.040 0.530 0.909 0.545 CA 1.164 7 residues pruned to eliminate duplicates Z: 11 6.294 1.867 0.064 0.360 1.000 0.400 CB 1.165 11 residues pruned to eliminate duplicates Z: 11 7.301 1.693 0.138 0.704 0.800 0.400 CA 1.245 11 residues pruned to eliminate duplicates Z: 25 18.394 1.889 0.520 0.531 0.875 0.542 CB 1.450 25 residues pruned to eliminate duplicates Z: 7 10.863 1.853 1.006 0.811 0.833 0.833 N 1.092 8 residues pruned to eliminate duplicates Z: 12 17.115 1.850 0.651 0.831 0.909 0.636 CA 1.396 15 residues pruned to eliminate duplicates Z: 7 3.574 1.646 0.348 0.466 0.833 0.333 CB 0.817 Z: 11 18.724 1.874 0.727 0.808 1.000 0.800 CB 1.400 11 residues pruned to eliminate duplicates Z: 9 3.689 1.666 0.256 0.404 0.750 0.750 CB 0.920 Z: 15 17.324 2.044 0.793 0.914 1.000 0.714 CB 0.894 15 residues pruned to eliminate duplicates Z: 10 14.039 1.773 0.871 0.838 1.000 0.667 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 6.871 1.880 0.280 0.439 1.000 0.667 CB 1.013 10 residues pruned to eliminate duplicates Z: 7 7.499 1.529 1.297 0.555 0.833 0.833 CB 0.992 Z: 8 6.289 1.632 0.535 0.820 1.000 0.714 CB 0.719 8 residues pruned to eliminate duplicates Z: 6 6.751 1.493 0.585 0.756 1.000 0.600 CA 1.016 Z: 8 10.887 1.735 0.679 0.864 1.000 0.857 CA 1.036 8 residues pruned to eliminate duplicates Z: 12 11.001 1.508 0.695 0.760 0.909 0.636 CB 1.133 12 residues pruned to eliminate duplicates Z: 7 8.267 1.689 0.713 0.495 1.000 1.000 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 2.210 1.259 0.231 0.730 1.000 0.800 CB 0.518 Z: 8 14.511 1.938 0.588 0.901 1.000 0.714 CB 1.272 8 residues pruned to eliminate duplicates Z: 13 17.720 1.795 0.754 0.836 0.917 0.833 CB 1.327 13 residues pruned to eliminate duplicates Z: 8 8.532 1.723 0.618 0.763 0.714 0.143 CA 1.282 9 residues pruned to eliminate duplicates Z: 6 10.549 1.804 0.351 0.839 1.000 0.600 N 1.446 7 residues pruned to eliminate duplicates Z: 7 3.080 1.490 0.592 0.349 0.833 0.500 CB 0.749 7 residues pruned to eliminate duplicates Z: 7 4.017 1.206 0.938 0.656 1.000 0.667 CB 0.607 Z: 10 10.821 1.600 0.440 0.861 1.000 0.778 CB 1.150 10 residues pruned to eliminate duplicates Z: 10 7.839 1.893 0.560 0.422 0.889 0.556 CB 1.079 10 residues pruned to eliminate duplicates Z: 6 2.610 1.573 0.071 0.370 0.600 0.400 CA 1.327 6 residues pruned to eliminate duplicates Z: 22 15.726 1.945 0.465 0.494 0.952 0.667 CA 1.272 22 residues pruned to eliminate duplicates Z: 10 6.516 1.612 0.513 0.677 0.778 0.667 CB 0.973 10 residues pruned to eliminate duplicates Z: 7 11.033 1.840 1.024 0.495 0.833 0.667 C 1.458 7 residues pruned to eliminate duplicates Z: 11 3.882 1.560 0.074 0.414 0.700 0.600 CB 1.146 11 residues pruned to eliminate duplicates Z: 17 18.513 2.018 0.636 0.843 0.938 0.562 CB 1.113 16 residues pruned to eliminate duplicates Z: 11 15.583 1.900 1.035 0.799 1.000 0.400 CB 0.981 11 residues pruned to eliminate duplicates Z: 7 2.532 1.722 0.531 0.368 0.833 0.500 CB 0.542 7 residues pruned to eliminate duplicates Z: 12 21.939 1.805 1.248 0.821 1.000 0.545 N 1.234 13 residues pruned to eliminate duplicates Z: 8 10.751 1.709 0.507 0.867 1.000 0.429 CA 1.154 8 residues pruned to eliminate duplicates Z: 9 7.411 1.689 0.506 0.706 0.875 0.500 CA 0.976 9 residues pruned to eliminate duplicates Z: 11 15.623 1.900 0.897 0.559 0.900 0.700 N 1.438 13 residues pruned to eliminate duplicates Z: 6 4.759 1.488 0.651 0.650 0.800 0.800 CB 0.941 Z: 12 6.085 1.680 0.548 0.340 0.818 0.545 CB 1.026 Z: 8 2.297 1.601 0.020 0.547 0.857 0.714 CB 0.593 8 residues pruned to eliminate duplicates Z: 8 8.999 1.977 1.004 0.350 0.857 0.714 CB 1.179 6 residues pruned to eliminate duplicates Z: 9 5.902 1.612 0.205 0.480 0.875 0.625 N 1.253 Z: 9 7.536 1.651 0.319 0.617 0.875 0.625 CB 1.251 Z: 6 2.569 1.354 0.251 0.100 1.000 0.600 N 1.130 Z: 8 12.546 1.874 0.861 0.536 0.857 0.571 CA 1.531 8 residues pruned to eliminate duplicates Z: 14 11.491 1.969 0.028 0.872 1.000 0.923 CB 1.148 14 residues pruned to eliminate duplicates Z: 14 14.621 2.052 0.768 0.457 0.769 0.538 CB 1.519 14 residues pruned to eliminate duplicates Z: 8 2.550 1.249 -0.035 0.512 0.857 0.429 CB 0.921 7 1.917 1.359 0.166 0.363 0.667 0.333 CB 0.859 ? Z: 16 14.811 2.034 0.529 0.848 0.800 0.400 CB 1.140 16 residues pruned to eliminate duplicates Z: 6 4.346 1.417 0.739 0.452 0.800 0.400 N 1.035 Z: 7 3.374 1.404 0.629 0.537 0.667 0.667 CB 0.871 5 residues pruned to eliminate duplicates Z: 10 5.722 1.640 0.134 0.742 0.889 0.667 CB 0.929 9 residues pruned to eliminate duplicates Z: 12 16.029 1.774 0.780 0.852 1.000 0.818 CB 1.132 12 residues pruned to eliminate duplicates Z: 7 3.972 1.593 0.526 0.194 0.833 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 6 4.228 1.388 0.266 0.832 1.000 0.600 CB 0.808 6 residues pruned to eliminate duplicates Z: 6 8.948 1.891 0.428 0.808 1.000 0.600 CB 1.132 6 residues pruned to eliminate duplicates 7 0.991 1.546 0.036 0.214 0.667 0.500 CB 0.531 ? Z: 9 4.614 1.632 0.255 0.313 0.875 0.625 CB 1.120 Z: 6 2.406 1.412 0.410 0.299 0.800 0.800 C 0.845 Z: 6 7.164 1.575 0.496 0.622 1.000 0.600 CA 1.212 6 residues pruned to eliminate duplicates Z: 13 13.288 1.806 0.663 0.748 0.917 0.667 CB 1.116 13 residues pruned to eliminate duplicates Z: 17 14.348 1.665 0.958 0.707 0.812 0.500 CB 1.122 17 residues pruned to eliminate duplicates Z: 18 7.028 1.783 0.366 0.333 0.824 0.412 CB 1.020 7 residues pruned to eliminate duplicates Z: 9 11.991 1.975 0.780 0.526 0.875 0.750 CB 1.343 9 residues pruned to eliminate duplicates Z: 10 15.604 1.660 0.700 0.921 1.000 0.667 CA 1.297 10 residues pruned to eliminate duplicates Z: 9 8.590 1.615 0.135 0.799 1.000 0.750 C 1.275 9 residues pruned to eliminate duplicates Z: 12 12.658 1.775 0.538 0.776 0.909 0.727 CB 1.206 12 residues pruned to eliminate duplicates Z: 14 5.296 1.482 0.253 0.328 0.846 0.538 C 1.129 6 residues pruned to eliminate duplicates Z: 14 8.997 1.807 0.562 0.334 0.769 0.615 CB 1.378 14 residues pruned to eliminate duplicates Z: 26 7.153 1.731 0.278 0.356 0.760 0.480 CB 0.993 26 residues pruned to eliminate duplicates Z: 8 8.065 1.847 0.340 0.469 1.000 0.571 CA 1.271 8 residues pruned to eliminate duplicates Z: 11 11.117 1.584 0.472 0.855 0.900 0.600 CA 1.236 11 residues pruned to eliminate duplicates Z: 11 2.587 1.471 0.544 0.246 0.500 0.200 CB 0.966 Z: 7 3.187 1.505 0.265 0.400 0.667 0.333 N 1.139 Z: 6 2.259 1.348 0.706 0.201 0.800 0.400 CB 0.783 Z: 6 4.100 1.719 0.248 0.246 0.800 0.400 N 1.433 6 1.409 1.452 0.050 0.298 0.400 0.400 O 1.295 ? Z: 12 8.986 1.860 0.386 0.532 0.909 0.455 CB 1.121 9 residues pruned to eliminate duplicates Z: 6 3.575 1.729 0.255 0.422 0.600 0.400 CA 1.331 6 1.499 1.462 0.493 0.315 0.600 0.400 N 0.628 ? Z: 7 3.985 1.551 0.115 0.730 0.833 0.833 CB 0.918 7 residues pruned to eliminate duplicates Z: 9 4.462 1.758 0.210 0.353 0.750 0.375 CA 1.160 9 residues pruned to eliminate duplicates Z: 6 4.788 1.746 0.797 0.685 1.000 0.600 CB 0.576 Z: 7 5.665 1.427 0.447 0.814 0.833 0.667 CA 1.023 7 1.729 1.569 -0.166 0.271 0.833 0.333 CB 0.839 ? Z: 10 11.163 1.631 0.539 0.894 0.889 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 15 9.649 1.825 0.187 0.520 0.929 0.643 CB 1.257 18 residues pruned to eliminate duplicates Z: 7 2.344 1.594 0.342 0.244 0.500 0.333 N 1.202 Z: 6 2.514 1.449 0.132 0.547 0.600 0.600 N 1.091 8 1.701 1.548 0.115 0.349 0.714 0.571 CB 0.614 ? Z: 8 4.735 1.554 0.560 0.537 0.857 0.714 CB 0.830 6 1.996 1.451 0.193 0.593 0.800 0.600 CB 0.589 ? Z: 9 11.322 2.003 0.253 0.628 1.000 0.625 CA 1.414 10 residues pruned to eliminate duplicates Z: 6 2.481 1.491 0.118 0.464 0.600 0.600 CB 1.151 Z: 41 23.824 1.852 0.428 0.615 0.900 0.700 CB 1.419 41 residues pruned to eliminate duplicates Z: 6 6.369 1.635 0.392 0.490 1.000 0.600 CA 1.264 6 residues pruned to eliminate duplicates Z: 18 13.170 1.877 0.497 0.588 0.882 0.471 CB 1.183 30 residues pruned to eliminate duplicates Z: 6 3.211 1.349 0.058 0.467 1.000 0.400 CB 1.040 6 residues pruned to eliminate duplicates Z: 9 14.648 1.734 0.910 0.902 0.875 0.375 CB 1.274 9 residues pruned to eliminate duplicates Z: 7 2.148 1.539 -0.167 0.346 0.833 0.333 CB 0.971 4 residues pruned to eliminate duplicates Z: 16 18.601 1.890 1.001 0.925 0.867 0.467 CB 1.028 16 residues pruned to eliminate duplicates Z: 8 2.088 1.306 0.149 0.089 0.857 0.143 O 1.042 Z: 6 3.171 1.339 0.341 0.643 0.800 0.600 CB 0.864 Z: 8 4.399 1.486 0.467 0.394 0.714 0.571 CB 1.195 348 residues left after pruning, divided into chains as follows: A: 8 B: 38 C: 7 D: 8 E: 10 F: 6 G: 6 H: 6 I: 18 J: 22 K: 25 L: 12 M: 8 N: 22 O: 23 P: 23 Q: 7 R: 17 S: 36 T: 10 U: 36 CC for partial structure against native data = 31.16 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.818, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.837, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.853, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.815 for dens.mod. cycle 6 = 0.300, Contrast = 0.864, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.865, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.819 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2196 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 467 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 33.756 2.339 1.307 0.859 0.909 0.636 CA 1.526 B: 8 20.446 2.514 0.486 0.864 0.857 0.571 CA 1.770 C: 10 16.374 2.120 0.528 0.828 0.889 0.556 CB 1.427 10 residues pruned to eliminate duplicates D: 8 28.175 2.433 0.916 0.862 1.000 0.429 CB 1.677 8 residues pruned to eliminate duplicates E: 11 15.764 2.125 0.576 0.787 0.800 0.400 CB 1.446 F: 17 32.411 2.386 0.652 0.848 1.000 0.625 CB 1.525 G: 11 15.840 2.024 0.652 0.835 0.900 0.700 CB 1.246 11 residues pruned to eliminate duplicates H: 24 13.405 2.087 0.509 0.343 0.652 0.478 CB 1.615 I: 8 21.721 2.411 0.651 0.857 1.000 0.714 CB 1.519 23 residues pruned to eliminate duplicates J: 18 32.781 2.384 0.687 0.879 1.000 0.765 CB 1.433 18 residues pruned to eliminate duplicates K: 18 32.139 2.425 0.641 0.882 1.000 0.706 CB 1.417 17 residues pruned to eliminate duplicates L: 16 16.470 1.995 0.137 0.768 0.933 0.800 CB 1.584 4 residues pruned to eliminate duplicates M: 13 14.624 2.018 0.680 0.774 0.750 0.667 CB 1.303 11 residues pruned to eliminate duplicates N: 13 24.306 2.141 0.609 0.762 1.000 0.750 CB 1.614 15 residues pruned to eliminate duplicates O: 8 14.834 2.379 0.375 0.814 0.714 0.429 CB 1.825 8 residues pruned to eliminate duplicates P: 9 17.205 2.201 1.088 0.567 0.875 0.500 CB 1.417 Q: 8 28.794 2.484 0.745 0.838 1.000 0.571 CA 1.877 8 residues pruned to eliminate duplicates R: 10 22.407 2.465 0.291 0.917 1.000 1.000 CA 1.656 S: 20 23.517 2.195 0.305 0.858 0.895 0.632 CB 1.550 11 residues pruned to eliminate duplicates T: 9 20.653 2.363 1.191 0.743 0.625 0.625 CB 1.816 9 residues pruned to eliminate duplicates U: 7 19.495 2.255 0.972 0.720 1.000 0.667 CA 1.467 7 residues pruned to eliminate duplicates V: 18 25.519 2.411 0.352 0.889 0.941 0.765 CB 1.452 18 residues pruned to eliminate duplicates W: 17 24.615 2.408 0.335 0.869 0.938 0.875 CB 1.491 17 residues pruned to eliminate duplicates X: 19 28.684 2.257 0.403 0.886 0.944 0.889 CA 1.632 19 residues pruned to eliminate duplicates Y: 15 28.797 2.126 0.630 0.814 1.000 0.571 CA 1.690 Z: 16 32.331 2.458 0.584 0.903 1.000 0.933 CB 1.528 16 residues pruned to eliminate duplicates Z: 12 25.712 2.117 0.990 0.882 0.909 0.727 CA 1.465 Z: 14 21.867 2.156 0.561 0.858 0.846 0.692 CA 1.569 Z: 14 24.979 2.137 1.017 0.827 0.846 0.538 CA 1.432 14 residues pruned to eliminate duplicates Z: 10 15.523 2.034 0.541 0.853 0.778 0.667 CA 1.570 10 residues pruned to eliminate duplicates Z: 12 23.206 2.196 0.665 0.842 1.000 0.909 CB 1.426 Z: 13 22.396 1.910 0.808 0.841 1.000 0.750 CA 1.396 13 residues pruned to eliminate duplicates Z: 14 24.233 2.268 0.449 0.792 0.923 0.846 CB 1.714 13 residues pruned to eliminate duplicates Z: 14 32.110 2.255 0.989 0.725 0.923 0.615 CB 1.755 14 residues pruned to eliminate duplicates Z: 10 16.277 2.082 0.469 0.829 0.889 0.778 CA 1.502 9 residues pruned to eliminate duplicates Z: 13 17.545 1.987 0.644 0.730 0.917 0.417 CB 1.376 13 residues pruned to eliminate duplicates Z: 16 24.037 2.317 0.224 0.920 1.000 0.933 CA 1.541 16 residues pruned to eliminate duplicates Z: 19 27.150 2.347 0.427 0.880 1.000 0.778 CB 1.385 18 residues pruned to eliminate duplicates Z: 26 37.294 2.351 0.722 0.605 0.960 0.680 CB 1.737 20 residues pruned to eliminate duplicates Z: 18 27.950 2.400 0.353 0.911 1.000 0.706 CB 1.479 18 residues pruned to eliminate duplicates Z: 19 31.522 2.293 0.515 0.909 0.889 0.444 CB 1.708 19 residues pruned to eliminate duplicates Z: 12 28.712 2.212 1.051 0.862 1.000 0.909 CB 1.401 12 residues pruned to eliminate duplicates Z: 19 25.673 2.218 0.216 0.899 1.000 0.833 CA 1.603 19 residues pruned to eliminate duplicates Z: 14 30.731 2.080 0.848 0.823 1.000 0.692 CB 1.676 14 residues pruned to eliminate duplicates Z: 14 22.196 2.114 0.714 0.792 1.000 0.846 CB 1.315 13 residues pruned to eliminate duplicates Z: 17 21.097 2.368 0.049 0.889 1.000 0.750 CB 1.529 17 residues pruned to eliminate duplicates Z: 12 18.469 2.318 0.822 0.788 0.818 0.727 CB 1.252 12 residues pruned to eliminate duplicates Z: 8 15.288 2.421 0.418 0.801 0.857 0.571 CB 1.510 8 residues pruned to eliminate duplicates Z: 44 40.822 2.347 0.766 0.550 0.884 0.535 CB 1.619 40 residues pruned to eliminate duplicates Z: 14 32.642 2.228 0.877 0.836 0.923 0.538 CA 1.755 14 residues pruned to eliminate duplicates Z: 45 44.290 2.381 0.747 0.551 0.909 0.523 CB 1.681 44 residues pruned to eliminate duplicates Z: 13 29.472 2.339 0.847 0.808 0.917 0.500 CA 1.642 13 residues pruned to eliminate duplicates Z: 20 33.700 2.197 0.823 0.847 0.895 0.263 CB 1.602 20 residues pruned to eliminate duplicates Z: 12 25.751 2.378 0.412 0.745 1.000 0.818 CA 1.858 12 residues pruned to eliminate duplicates Z: 16 15.402 2.053 0.663 0.623 0.733 0.333 CB 1.415 16 residues pruned to eliminate duplicates Z: 19 22.499 2.296 0.186 0.864 1.000 0.889 CB 1.428 19 residues pruned to eliminate duplicates Z: 46 50.113 2.374 0.777 0.702 0.933 0.733 CB 1.578 31 residues pruned to eliminate duplicates Z: 18 35.197 2.336 0.585 0.893 0.941 0.824 CA 1.759 18 residues pruned to eliminate duplicates Z: 13 23.076 2.168 0.755 0.849 0.917 0.833 CB 1.416 13 residues pruned to eliminate duplicates Z: 12 16.135 1.974 0.524 0.707 0.909 0.636 CB 1.474 11 residues pruned to eliminate duplicates Z: 13 27.852 2.160 1.045 0.799 1.000 0.917 CB 1.401 13 residues pruned to eliminate duplicates Z: 39 50.992 2.331 0.845 0.612 0.947 0.658 CA 1.825 39 residues pruned to eliminate duplicates Z: 9 23.702 2.330 0.801 0.863 1.000 0.875 CA 1.465 9 residues pruned to eliminate duplicates Z: 11 19.318 1.864 0.704 0.846 1.000 0.900 CA 1.430 Z: 33 25.172 2.036 0.665 0.513 0.906 0.438 CB 1.429 11 residues pruned to eliminate duplicates Z: 7 11.219 2.040 0.482 0.682 0.833 0.833 CB 1.538 Z: 12 31.324 2.369 0.608 0.819 1.000 0.818 CB 1.880 12 residues pruned to eliminate duplicates Z: 11 14.647 2.175 0.608 0.431 0.900 0.600 CB 1.582 Z: 9 33.312 2.407 0.991 0.849 1.000 0.625 CA 1.822 8 residues pruned to eliminate duplicates Z: 16 21.627 1.968 0.701 0.817 0.867 0.600 CB 1.461 16 residues pruned to eliminate duplicates Z: 20 32.600 2.183 0.584 0.881 0.947 0.737 CA 1.654 19 residues pruned to eliminate duplicates Z: 9 12.699 1.767 0.643 0.714 0.875 0.625 CB 1.457 9 residues pruned to eliminate duplicates Z: 11 21.614 1.930 0.651 0.923 1.000 1.000 CA 1.507 11 residues pruned to eliminate duplicates Z: 13 24.274 2.128 1.049 0.792 1.000 0.833 CB 1.244 13 residues pruned to eliminate duplicates Z: 10 17.790 2.146 0.976 0.481 0.889 0.667 CB 1.603 11 residues pruned to eliminate duplicates Z: 20 33.542 2.171 0.616 0.887 1.000 0.789 CA 1.581 20 residues pruned to eliminate duplicates Z: 8 13.151 1.818 0.320 0.877 1.000 0.857 N 1.504 7 residues pruned to eliminate duplicates Z: 14 23.387 2.253 0.822 0.617 0.769 0.462 CB 1.839 14 residues pruned to eliminate duplicates Z: 11 26.155 2.270 1.190 0.838 0.900 0.600 CB 1.382 11 residues pruned to eliminate duplicates Z: 7 3.661 1.549 0.574 0.502 0.667 0.500 N 0.918 Z: 8 11.816 1.904 0.349 0.777 1.000 0.857 CB 1.361 8 residues pruned to eliminate duplicates Z: 34 23.719 2.169 0.636 0.506 0.848 0.667 CB 1.362 13 residues pruned to eliminate duplicates Z: 12 22.472 2.216 0.856 0.780 0.909 0.273 CB 1.416 12 residues pruned to eliminate duplicates Z: 10 18.585 2.218 0.526 0.811 0.889 0.778 CB 1.570 14 residues pruned to eliminate duplicates Z: 34 27.921 2.196 0.851 0.449 0.909 0.606 CB 1.386 34 residues pruned to eliminate duplicates Z: 20 18.129 1.970 0.800 0.528 0.842 0.474 CB 1.355 9 residues pruned to eliminate duplicates Z: 11 18.038 2.013 0.520 0.875 0.900 0.500 CB 1.506 11 residues pruned to eliminate duplicates Z: 19 35.487 2.288 0.660 0.928 0.944 0.444 CB 1.633 19 residues pruned to eliminate duplicates Z: 21 35.598 2.114 0.867 0.837 1.000 0.450 CB 1.509 20 residues pruned to eliminate duplicates Z: 11 32.523 2.242 1.181 0.884 1.000 0.900 CB 1.521 13 residues pruned to eliminate duplicates Z: 9 5.783 1.871 0.220 0.349 0.750 0.375 N 1.407 Z: 16 9.669 1.595 0.681 0.530 0.733 0.333 CA 1.232 16 residues pruned to eliminate duplicates Z: 11 15.044 2.069 0.569 0.746 0.900 0.500 CB 1.308 11 residues pruned to eliminate duplicates Z: 11 35.092 2.500 1.231 0.858 0.900 0.400 CB 1.628 11 residues pruned to eliminate duplicates Z: 12 28.079 1.896 1.060 0.920 1.000 0.909 CA 1.526 11 residues pruned to eliminate duplicates Z: 11 17.489 2.163 0.566 0.849 0.900 0.300 CB 1.345 11 residues pruned to eliminate duplicates Z: 34 24.993 2.224 0.706 0.478 0.818 0.576 CB 1.433 34 residues pruned to eliminate duplicates Z: 7 12.170 1.987 0.383 0.863 0.833 0.833 CB 1.592 7 residues pruned to eliminate duplicates Z: 12 19.149 2.174 0.495 0.853 1.000 0.909 CA 1.313 12 residues pruned to eliminate duplicates Z: 11 21.042 2.137 0.643 0.858 1.000 0.400 CB 1.395 11 residues pruned to eliminate duplicates Z: 35 26.896 2.209 0.664 0.467 0.882 0.529 CB 1.471 35 residues pruned to eliminate duplicates Z: 10 17.248 2.112 0.445 0.742 1.000 0.444 CB 1.517 10 residues pruned to eliminate duplicates Z: 9 12.391 1.927 0.669 0.796 0.875 0.500 CA 1.200 9 residues pruned to eliminate duplicates Z: 33 21.545 1.999 0.607 0.474 0.938 0.625 CB 1.299 Z: 20 37.985 2.189 0.848 0.876 0.947 0.474 CB 1.652 20 residues pruned to eliminate duplicates Z: 21 21.301 2.005 0.629 0.568 0.950 0.500 CB 1.437 15 residues pruned to eliminate duplicates Z: 11 19.827 1.851 0.841 0.859 0.900 0.500 CB 1.504 11 residues pruned to eliminate duplicates Z: 19 37.115 2.315 0.982 0.922 0.944 0.611 CB 1.420 19 residues pruned to eliminate duplicates Z: 9 26.599 2.304 0.867 0.899 1.000 0.875 CA 1.563 9 residues pruned to eliminate duplicates Z: 25 19.652 2.017 0.536 0.489 0.875 0.667 CB 1.496 25 residues pruned to eliminate duplicates Z: 24 29.912 2.217 0.918 0.613 0.870 0.609 CB 1.516 24 residues pruned to eliminate duplicates Z: 12 25.702 2.220 0.950 0.849 0.909 0.636 CB 1.459 11 residues pruned to eliminate duplicates Z: 18 18.577 1.999 0.757 0.563 0.824 0.529 CB 1.465 18 residues pruned to eliminate duplicates Z: 9 17.686 2.201 0.654 0.563 0.875 0.750 CA 1.847 9 residues pruned to eliminate duplicates Z: 9 28.410 2.307 0.903 0.754 1.000 0.750 CB 1.824 10 residues pruned to eliminate duplicates Z: 27 28.954 2.241 0.804 0.500 0.923 0.769 CB 1.521 27 residues pruned to eliminate duplicates Z: 39 16.822 2.028 0.396 0.362 0.789 0.447 CB 1.417 23 residues pruned to eliminate duplicates Z: 35 34.932 2.174 0.671 0.593 0.912 0.647 CA 1.654 23 residues pruned to eliminate duplicates Z: 16 23.882 2.233 0.659 0.751 0.867 0.867 CB 1.535 16 residues pruned to eliminate duplicates Z: 13 14.373 1.897 0.964 0.792 0.667 0.583 CA 1.294 13 residues pruned to eliminate duplicates Z: 12 19.746 2.251 0.417 0.622 0.909 0.636 CB 1.830 11 residues pruned to eliminate duplicates Z: 19 38.952 2.390 1.027 0.898 0.944 0.500 CB 1.436 19 residues pruned to eliminate duplicates Z: 9 19.374 2.193 0.695 0.852 0.750 0.625 CA 1.817 9 residues pruned to eliminate duplicates Z: 9 7.795 1.809 0.349 0.556 0.750 0.625 CA 1.426 8 residues pruned to eliminate duplicates Z: 9 8.895 1.830 0.456 0.829 1.000 0.875 CB 0.888 Z: 45 37.192 2.201 0.569 0.561 0.909 0.659 CB 1.683 47 residues pruned to eliminate duplicates Z: 18 14.780 2.149 0.614 0.420 0.765 0.412 CB 1.469 18 residues pruned to eliminate duplicates Z: 22 18.886 2.070 0.622 0.551 0.857 0.571 CB 1.363 22 residues pruned to eliminate duplicates Z: 30 17.954 1.967 0.377 0.452 0.931 0.448 CB 1.389 25 residues pruned to eliminate duplicates Z: 8 13.544 2.036 0.483 0.867 0.857 0.429 CA 1.447 8 residues pruned to eliminate duplicates Z: 47 25.446 2.132 0.525 0.445 0.891 0.543 CB 1.370 47 residues pruned to eliminate duplicates Z: 12 20.688 2.083 0.764 0.852 0.909 0.636 CB 1.382 13 residues pruned to eliminate duplicates Z: 23 15.998 1.891 0.600 0.445 0.864 0.545 CA 1.382 23 residues pruned to eliminate duplicates Z: 18 26.018 2.384 0.306 0.886 0.941 0.765 CB 1.554 18 residues pruned to eliminate duplicates Z: 9 13.439 2.017 0.216 0.858 1.000 0.500 CB 1.426 9 residues pruned to eliminate duplicates Z: 10 17.408 1.911 0.522 0.880 1.000 0.667 CB 1.446 9 residues pruned to eliminate duplicates Z: 11 23.575 1.933 0.775 0.901 1.000 0.800 CA 1.551 11 residues pruned to eliminate duplicates Z: 10 8.888 1.852 0.256 0.809 0.889 0.667 CB 1.095 10 residues pruned to eliminate duplicates Z: 25 20.074 1.936 0.568 0.485 0.917 0.625 CB 1.496 25 residues pruned to eliminate duplicates Z: 25 18.940 2.096 0.510 0.503 0.875 0.625 CB 1.393 30 residues pruned to eliminate duplicates Z: 11 7.488 1.678 0.557 0.434 0.800 0.500 CB 1.213 Z: 45 45.167 2.345 0.764 0.564 0.886 0.500 CB 1.745 45 residues pruned to eliminate duplicates Z: 38 49.463 2.357 0.887 0.585 0.973 0.649 CB 1.732 38 residues pruned to eliminate duplicates Z: 15 20.629 2.268 0.508 0.716 0.786 0.429 CB 1.686 15 residues pruned to eliminate duplicates Z: 11 14.223 1.743 0.677 0.767 1.000 0.600 CB 1.215 11 residues pruned to eliminate duplicates Z: 19 23.062 2.240 0.394 0.881 0.889 0.611 CB 1.418 19 residues pruned to eliminate duplicates Z: 8 10.854 1.788 0.631 0.782 0.857 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 33 24.045 2.004 0.685 0.507 0.906 0.719 CB 1.379 32 residues pruned to eliminate duplicates Z: 6 6.115 1.674 0.060 0.720 1.000 0.800 CB 1.263 6 residues pruned to eliminate duplicates Z: 11 20.903 1.942 0.759 0.906 0.900 0.800 CA 1.529 11 residues pruned to eliminate duplicates Z: 8 7.458 1.799 0.524 0.402 0.857 0.429 CB 1.331 Z: 6 11.786 2.001 0.589 0.832 0.800 0.800 N 1.556 6 residues pruned to eliminate duplicates Z: 35 30.318 2.117 0.640 0.541 0.912 0.647 CA 1.578 35 residues pruned to eliminate duplicates Z: 14 21.279 2.126 0.700 0.791 0.846 0.615 CA 1.495 14 residues pruned to eliminate duplicates Z: 15 21.881 2.022 0.974 0.756 0.857 0.286 CA 1.361 15 residues pruned to eliminate duplicates Z: 19 41.660 2.308 0.775 0.924 1.000 0.611 CB 1.683 20 residues pruned to eliminate duplicates Z: 13 8.636 1.816 0.170 0.706 0.750 0.417 CB 1.296 9 residues pruned to eliminate duplicates Z: 15 28.547 2.432 0.430 0.927 1.000 0.786 CB 1.537 15 residues pruned to eliminate duplicates Z: 7 9.667 1.905 0.571 0.688 0.833 0.667 CB 1.332 7 residues pruned to eliminate duplicates Z: 20 12.743 1.987 0.506 0.532 0.842 0.737 CB 1.124 16 residues pruned to eliminate duplicates Z: 13 11.608 1.626 0.493 0.797 1.000 0.667 CA 1.064 13 residues pruned to eliminate duplicates Z: 12 20.249 2.029 0.726 0.808 0.909 0.455 CB 1.466 12 residues pruned to eliminate duplicates Z: 30 22.255 2.179 0.775 0.336 0.862 0.414 CB 1.482 40 residues pruned to eliminate duplicates Z: 8 11.688 1.859 0.583 0.835 1.000 0.857 CB 1.125 9 residues pruned to eliminate duplicates Z: 41 25.977 2.154 0.822 0.463 0.875 0.675 CB 1.242 41 residues pruned to eliminate duplicates Z: 18 33.912 2.440 0.511 0.912 1.000 0.765 CB 1.580 18 residues pruned to eliminate duplicates Z: 11 22.488 2.115 1.219 0.486 0.900 0.700 CB 1.707 11 residues pruned to eliminate duplicates Z: 34 23.377 2.215 0.506 0.430 0.909 0.636 CB 1.443 34 residues pruned to eliminate duplicates Z: 11 17.202 2.151 0.907 0.821 0.800 0.500 CB 1.255 11 residues pruned to eliminate duplicates Z: 10 12.745 1.882 0.425 0.704 0.889 0.667 CA 1.481 10 residues pruned to eliminate duplicates Z: 9 7.378 1.831 0.032 0.889 1.000 0.875 CB 0.994 9 residues pruned to eliminate duplicates Z: 20 22.948 2.015 0.784 0.567 0.895 0.526 CB 1.535 20 residues pruned to eliminate duplicates Z: 26 13.288 1.901 0.449 0.468 0.800 0.360 CB 1.246 26 residues pruned to eliminate duplicates Z: 45 46.754 2.352 0.728 0.630 0.864 0.636 CB 1.777 45 residues pruned to eliminate duplicates Z: 8 14.090 2.274 0.657 0.852 0.714 0.571 CB 1.464 8 residues pruned to eliminate duplicates Z: 42 29.417 2.148 0.711 0.471 0.878 0.537 CB 1.466 47 residues pruned to eliminate duplicates Z: 33 23.532 2.027 0.625 0.502 0.906 0.375 CB 1.391 33 residues pruned to eliminate duplicates Z: 9 28.828 2.294 1.028 0.866 1.000 0.750 CA 1.603 9 residues pruned to eliminate duplicates Z: 49 30.393 2.044 0.710 0.472 0.854 0.542 CB 1.512 44 residues pruned to eliminate duplicates Z: 11 17.911 1.950 0.667 0.812 0.900 0.800 CA 1.476 11 residues pruned to eliminate duplicates Z: 22 27.213 2.180 0.350 0.829 0.905 0.810 CB 1.677 20 residues pruned to eliminate duplicates Z: 6 2.747 1.478 0.419 0.513 0.800 0.600 CB 0.722 Z: 41 26.145 2.156 0.487 0.529 0.925 0.725 CB 1.355 41 residues pruned to eliminate duplicates Z: 8 2.996 1.732 -0.237 0.632 1.000 0.714 CB 0.757 Z: 18 24.535 2.249 0.104 0.920 1.000 0.941 CA 1.689 18 residues pruned to eliminate duplicates Z: 9 12.239 1.970 0.355 0.764 1.000 0.750 CA 1.282 9 residues pruned to eliminate duplicates Z: 11 19.126 2.064 0.478 0.904 1.000 0.900 CB 1.413 11 residues pruned to eliminate duplicates Z: 12 25.550 2.272 0.972 0.877 0.909 0.636 CA 1.373 12 residues pruned to eliminate duplicates Z: 8 6.530 1.585 0.316 0.802 0.857 0.429 CA 1.060 Z: 16 13.401 1.845 0.523 0.611 0.867 0.733 CB 1.279 19 residues pruned to eliminate duplicates Z: 7 15.370 1.976 0.819 0.646 1.000 0.833 CA 1.523 8 residues pruned to eliminate duplicates Z: 11 7.219 1.677 0.396 0.429 0.800 0.400 CB 1.313 8 residues pruned to eliminate duplicates Z: 8 8.432 1.561 0.799 0.691 0.857 0.714 CA 1.113 8 residues pruned to eliminate duplicates Z: 13 20.386 2.026 0.500 0.864 1.000 0.833 CB 1.420 13 residues pruned to eliminate duplicates Z: 13 4.949 1.577 0.465 0.296 0.750 0.500 N 1.036 13 residues pruned to eliminate duplicates Z: 12 16.018 2.026 0.410 0.839 1.000 0.818 CB 1.262 12 residues pruned to eliminate duplicates Z: 33 22.215 1.941 0.503 0.509 0.875 0.688 CB 1.524 32 residues pruned to eliminate duplicates Z: 15 27.490 2.258 0.629 0.837 0.929 0.714 CA 1.608 15 residues pruned to eliminate duplicates Z: 24 13.893 1.981 0.462 0.440 0.870 0.522 CB 1.224 24 residues pruned to eliminate duplicates Z: 8 10.089 1.918 0.328 0.622 0.857 0.857 O 1.557 7 residues pruned to eliminate duplicates Z: 6 6.782 2.020 -0.189 0.840 1.000 1.000 CB 1.381 Z: 7 5.754 1.758 0.145 0.740 0.667 0.667 CA 1.411 7 residues pruned to eliminate duplicates Z: 13 18.737 1.963 0.664 0.785 0.917 0.500 CB 1.406 13 residues pruned to eliminate duplicates Z: 12 23.778 2.156 0.976 0.853 0.909 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 7 4.766 1.797 0.299 0.401 0.667 0.667 C 1.388 Z: 10 13.701 2.260 0.993 0.367 0.778 0.667 CB 1.504 10 residues pruned to eliminate duplicates Z: 10 15.860 2.089 0.511 0.531 1.000 0.556 CB 1.624 10 residues pruned to eliminate duplicates Z: 9 13.995 2.088 0.241 0.835 1.000 0.500 CA 1.430 9 residues pruned to eliminate duplicates Z: 7 11.209 1.835 0.644 0.692 1.000 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 30 16.792 1.838 0.456 0.404 0.931 0.655 CB 1.385 23 residues pruned to eliminate duplicates Z: 8 9.077 1.762 0.773 0.459 0.857 0.714 CB 1.336 Z: 8 10.898 1.745 0.538 0.775 0.857 0.571 N 1.405 8 residues pruned to eliminate duplicates Z: 10 14.794 1.830 0.529 0.705 1.000 0.556 CA 1.463 9 residues pruned to eliminate duplicates Z: 27 20.994 2.117 0.563 0.534 0.731 0.385 CA 1.646 27 residues pruned to eliminate duplicates Z: 8 10.319 1.899 0.334 0.835 0.714 0.571 N 1.614 8 residues pruned to eliminate duplicates Z: 11 15.193 1.957 0.538 0.725 0.900 0.600 CB 1.447 11 residues pruned to eliminate duplicates Z: 13 21.712 2.019 0.666 0.804 1.000 0.917 CA 1.428 13 residues pruned to eliminate duplicates Z: 16 32.308 2.418 0.461 0.914 1.000 0.600 CB 1.671 16 residues pruned to eliminate duplicates Z: 22 20.120 2.152 0.504 0.581 0.952 0.619 CB 1.317 22 residues pruned to eliminate duplicates Z: 6 11.804 1.990 0.343 0.874 1.000 0.600 CB 1.437 Z: 18 32.168 2.303 0.910 0.896 0.941 0.471 CB 1.350 18 residues pruned to eliminate duplicates Z: 12 14.013 1.826 0.389 0.737 0.909 0.818 CB 1.481 12 residues pruned to eliminate duplicates Z: 21 18.039 1.949 0.462 0.692 0.800 0.400 CB 1.485 22 residues pruned to eliminate duplicates Z: 13 23.673 2.089 0.833 0.909 0.917 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 15 8.562 1.675 0.174 0.597 0.857 0.571 CB 1.238 Z: 6 2.625 1.732 -0.291 0.514 1.000 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 12 28.073 2.384 0.746 0.742 0.909 0.727 CB 1.800 12 residues pruned to eliminate duplicates Z: 7 4.726 1.804 -0.088 0.545 0.833 0.500 N 1.347 Z: 10 7.087 1.795 0.545 0.607 0.667 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 7 8.703 1.792 0.412 0.849 0.833 0.500 CB 1.249 6 residues pruned to eliminate duplicates Z: 8 7.096 2.203 0.351 0.286 0.714 0.429 CA 1.604 Z: 8 6.491 1.688 0.544 0.582 0.857 0.714 CB 1.015 8 residues pruned to eliminate duplicates Z: 6 10.999 1.830 0.437 0.761 1.000 1.000 CA 1.484 6 residues pruned to eliminate duplicates Z: 19 30.366 2.244 0.432 0.857 1.000 0.778 CB 1.641 19 residues pruned to eliminate duplicates Z: 30 27.327 2.268 0.540 0.590 0.828 0.552 CB 1.610 30 residues pruned to eliminate duplicates Z: 11 12.689 1.685 0.721 0.611 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 42 38.681 2.269 0.738 0.493 0.927 0.463 CB 1.666 42 residues pruned to eliminate duplicates Z: 10 5.010 1.642 0.361 0.385 0.889 0.333 CB 0.949 Z: 18 15.594 1.926 0.534 0.548 0.941 0.647 CB 1.298 18 residues pruned to eliminate duplicates Z: 21 10.794 1.721 0.447 0.482 0.800 0.550 CB 1.233 22 residues pruned to eliminate duplicates Z: 13 12.429 1.839 0.169 0.778 0.917 0.500 CB 1.424 13 residues pruned to eliminate duplicates Z: 24 31.693 2.143 0.790 0.742 0.913 0.478 CB 1.520 25 residues pruned to eliminate duplicates Z: 14 14.836 2.084 0.688 0.652 0.923 0.846 CB 1.099 14 residues pruned to eliminate duplicates Z: 13 11.124 1.844 0.076 0.786 0.917 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 18 4.969 1.618 0.316 0.310 0.824 0.471 CB 0.848 18 residues pruned to eliminate duplicates Z: 6 2.877 1.434 0.261 0.384 0.800 0.600 O 1.006 Z: 9 16.409 1.873 0.602 0.818 1.000 0.750 CB 1.467 8 residues pruned to eliminate duplicates Z: 8 15.026 1.764 0.645 0.848 1.000 0.714 O 1.451 8 residues pruned to eliminate duplicates Z: 18 9.950 1.672 0.404 0.413 0.824 0.529 CB 1.367 15 residues pruned to eliminate duplicates Z: 8 10.674 1.668 0.610 0.757 0.857 0.857 CA 1.395 8 residues pruned to eliminate duplicates Z: 11 18.095 2.286 0.793 0.526 0.800 0.700 CB 1.702 11 residues pruned to eliminate duplicates Z: 40 38.066 2.241 0.655 0.584 0.872 0.564 CA 1.739 40 residues pruned to eliminate duplicates Z: 35 19.895 2.108 0.542 0.378 0.882 0.559 CB 1.356 35 residues pruned to eliminate duplicates Z: 25 18.060 1.998 0.556 0.472 0.792 0.583 CB 1.542 25 residues pruned to eliminate duplicates Z: 21 15.125 1.931 0.700 0.459 0.700 0.450 CB 1.536 21 residues pruned to eliminate duplicates Z: 12 11.420 1.811 0.251 0.765 0.818 0.636 CB 1.469 12 residues pruned to eliminate duplicates Z: 35 24.332 1.964 0.680 0.514 0.941 0.765 CB 1.325 33 residues pruned to eliminate duplicates Z: 41 38.201 2.246 0.632 0.564 0.875 0.525 CB 1.770 41 residues pruned to eliminate duplicates Z: 7 3.649 1.783 -0.272 0.678 0.833 0.833 CB 1.170 7 residues pruned to eliminate duplicates Z: 13 19.641 2.023 0.490 0.843 1.000 0.833 CB 1.400 13 residues pruned to eliminate duplicates Z: 6 4.680 1.402 0.514 0.716 1.000 0.800 CA 0.811 6 residues pruned to eliminate duplicates Z: 23 23.754 2.132 0.534 0.523 0.909 0.636 CB 1.665 23 residues pruned to eliminate duplicates Z: 32 38.933 2.341 0.799 0.531 0.903 0.613 CB 1.783 32 residues pruned to eliminate duplicates Z: 9 5.320 1.683 0.330 0.549 1.000 0.625 CB 0.801 9 residues pruned to eliminate duplicates Z: 10 5.945 1.605 0.556 0.474 0.778 0.667 CB 1.047 10 residues pruned to eliminate duplicates Z: 10 28.812 2.215 0.855 0.822 1.000 0.444 CB 1.767 10 residues pruned to eliminate duplicates Z: 7 6.597 1.452 0.576 0.700 1.000 0.500 N 0.981 7 residues pruned to eliminate duplicates Z: 26 31.379 2.235 0.626 0.626 0.920 0.800 CB 1.667 26 residues pruned to eliminate duplicates Z: 29 23.745 2.000 0.643 0.523 0.929 0.679 CB 1.439 29 residues pruned to eliminate duplicates Z: 11 2.790 1.616 0.033 0.255 0.600 0.300 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 6.076 1.706 0.527 0.337 0.700 0.500 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 5.274 1.744 0.257 0.469 0.857 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 20 34.393 2.276 0.651 0.858 0.947 0.632 CB 1.632 20 residues pruned to eliminate duplicates Z: 20 39.444 2.361 0.644 0.763 1.000 0.684 CA 1.845 20 residues pruned to eliminate duplicates Z: 6 5.437 1.843 0.427 0.469 0.800 0.800 N 1.192 7 residues pruned to eliminate duplicates Z: 14 20.922 1.996 0.593 0.624 1.000 0.769 CB 1.623 14 residues pruned to eliminate duplicates Z: 9 4.469 1.599 0.204 0.713 0.750 0.500 CB 0.902 9 residues pruned to eliminate duplicates Z: 13 4.865 1.754 0.336 0.389 0.667 0.583 CB 1.011 13 residues pruned to eliminate duplicates Z: 8 5.979 1.724 0.346 0.489 0.714 0.571 CB 1.379 6 residues pruned to eliminate duplicates Z: 20 33.351 2.172 0.584 0.932 1.000 0.579 CA 1.553 20 residues pruned to eliminate duplicates Z: 19 21.516 2.124 0.527 0.608 1.000 0.722 CB 1.411 19 residues pruned to eliminate duplicates 6 1.665 1.572 0.316 0.294 0.400 0.400 CB 1.132 ? Z: 12 7.277 1.645 0.192 0.427 0.909 0.545 O 1.328 10 residues pruned to eliminate duplicates Z: 6 11.529 2.288 0.089 0.845 1.000 1.000 CB 1.538 6 residues pruned to eliminate duplicates Z: 36 33.467 2.225 0.930 0.539 0.800 0.600 CB 1.585 36 residues pruned to eliminate duplicates 6 1.921 1.408 0.379 0.298 0.800 0.400 CB 0.693 ? Z: 7 7.297 1.733 0.199 0.782 0.833 0.667 CA 1.342 7 residues pruned to eliminate duplicates Z: 12 13.326 2.257 0.515 0.320 0.909 0.636 CA 1.577 12 residues pruned to eliminate duplicates Z: 8 11.956 2.087 0.518 0.438 0.857 0.571 CB 1.773 8 residues pruned to eliminate duplicates Z: 14 7.257 1.499 0.427 0.404 0.846 0.385 CB 1.231 14 residues pruned to eliminate duplicates Z: 12 20.189 2.152 0.793 0.663 0.818 0.545 CB 1.657 12 residues pruned to eliminate duplicates Z: 11 8.782 1.827 0.248 0.725 0.700 0.500 CB 1.420 11 residues pruned to eliminate duplicates Z: 15 6.489 1.882 0.237 0.359 0.786 0.429 CB 1.104 15 residues pruned to eliminate duplicates Z: 11 8.753 1.600 0.437 0.679 0.800 0.500 N 1.276 11 residues pruned to eliminate duplicates Z: 7 8.974 1.819 0.311 0.656 1.000 0.500 CA 1.329 Z: 41 39.918 2.228 0.823 0.533 0.900 0.675 CB 1.671 41 residues pruned to eliminate duplicates Z: 15 17.731 2.044 0.513 0.586 0.857 0.571 CB 1.646 15 residues pruned to eliminate duplicates Z: 34 34.609 2.147 0.709 0.610 0.909 0.697 CA 1.627 34 residues pruned to eliminate duplicates Z: 12 8.621 1.684 0.818 0.539 0.909 0.727 CB 0.899 12 residues pruned to eliminate duplicates Z: 38 31.041 2.162 0.799 0.534 0.919 0.676 CB 1.380 39 residues pruned to eliminate duplicates Z: 13 6.974 1.709 0.313 0.482 0.833 0.500 CB 1.097 13 residues pruned to eliminate duplicates Z: 12 7.409 1.797 0.148 0.699 0.727 0.545 CB 1.241 12 residues pruned to eliminate duplicates Z: 26 33.737 2.266 0.612 0.789 0.960 0.720 CB 1.493 26 residues pruned to eliminate duplicates Z: 8 14.307 1.856 0.328 0.910 1.000 0.857 N 1.557 8 residues pruned to eliminate duplicates Z: 6 2.509 1.492 0.047 0.603 1.000 0.600 CB 0.651 6 residues pruned to eliminate duplicates Z: 9 21.665 2.252 0.699 0.861 1.000 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 12 17.047 1.985 0.713 0.756 0.909 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 14 16.860 2.084 0.745 0.423 0.846 0.615 CB 1.646 14 residues pruned to eliminate duplicates Z: 35 38.209 2.331 0.645 0.681 0.912 0.559 CB 1.587 35 residues pruned to eliminate duplicates Z: 6 9.073 2.210 0.475 0.750 0.800 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 15 7.892 1.779 0.479 0.331 0.786 0.500 CA 1.229 15 residues pruned to eliminate duplicates Z: 12 17.935 1.877 0.615 0.855 0.909 0.818 CB 1.448 12 residues pruned to eliminate duplicates Z: 12 7.598 1.788 -0.036 0.672 0.818 0.545 O 1.386 12 residues pruned to eliminate duplicates Z: 6 2.522 1.756 0.534 0.213 0.800 0.200 CB 0.734 Z: 34 23.320 1.976 0.548 0.522 0.939 0.636 CB 1.382 34 residues pruned to eliminate duplicates Z: 18 9.848 1.762 0.433 0.572 0.824 0.412 CB 1.071 18 residues pruned to eliminate duplicates Z: 7 6.846 1.698 0.049 0.719 1.000 0.333 CB 1.287 Z: 11 12.928 1.934 0.405 0.800 0.900 0.700 CA 1.286 11 residues pruned to eliminate duplicates Z: 18 12.660 1.873 0.477 0.423 0.882 0.765 CB 1.363 18 residues pruned to eliminate duplicates Z: 28 22.018 2.019 0.705 0.552 0.852 0.519 CB 1.374 28 residues pruned to eliminate duplicates Z: 43 38.833 2.148 0.696 0.561 0.929 0.595 CB 1.671 43 residues pruned to eliminate duplicates Z: 22 22.277 2.169 0.433 0.535 1.000 0.619 CB 1.511 22 residues pruned to eliminate duplicates Z: 22 14.324 1.931 0.672 0.493 0.810 0.429 CB 1.204 22 residues pruned to eliminate duplicates Z: 13 27.551 2.230 0.859 0.581 1.000 0.500 CA 1.775 13 residues pruned to eliminate duplicates Z: 36 35.381 2.209 0.702 0.660 0.943 0.600 CB 1.454 39 residues pruned to eliminate duplicates Z: 7 17.531 2.204 0.409 0.813 1.000 0.833 CA 1.755 10 residues pruned to eliminate duplicates Z: 7 8.729 1.945 0.108 0.861 1.000 0.667 CB 1.215 6 residues pruned to eliminate duplicates Z: 7 3.575 2.045 -0.104 0.524 0.833 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 12 5.707 1.778 0.047 0.350 0.909 0.545 CB 1.197 8 residues pruned to eliminate duplicates Z: 10 5.978 1.672 0.231 0.354 0.889 0.444 N 1.275 10 residues pruned to eliminate duplicates Z: 6 2.603 1.700 0.185 0.292 0.800 0.600 N 0.913 Z: 21 20.997 2.069 0.735 0.505 0.850 0.400 CB 1.531 21 residues pruned to eliminate duplicates Z: 7 5.141 1.898 0.526 0.790 0.500 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 8 4.272 1.620 0.034 0.618 1.000 1.000 CB 0.862 Using tripeptides from previous cycle as seeds Z: 9 10.898 1.892 0.420 0.575 0.875 0.625 CB 1.526 9 residues pruned to eliminate duplicates Z: 8 13.766 2.010 0.573 0.686 0.857 0.714 CA 1.618 8 residues pruned to eliminate duplicates Z: 6 3.512 1.701 0.517 0.257 0.800 0.600 O 1.005 6 residues pruned to eliminate duplicates Z: 8 14.379 2.059 0.534 0.755 0.857 0.714 CA 1.600 8 residues pruned to eliminate duplicates Z: 9 9.824 1.934 0.520 0.635 0.750 0.625 CB 1.388 9 residues pruned to eliminate duplicates Z: 8 14.563 2.043 0.476 0.771 0.857 0.714 CA 1.674 8 residues pruned to eliminate duplicates Z: 14 21.371 2.145 0.733 0.537 0.923 0.462 CA 1.666 14 residues pruned to eliminate duplicates Z: 13 21.784 2.183 0.627 0.589 1.000 0.583 CB 1.626 13 residues pruned to eliminate duplicates Z: 12 24.641 2.204 0.784 0.629 1.000 0.545 CA 1.673 12 residues pruned to eliminate duplicates Z: 11 27.504 2.299 0.818 0.694 1.000 0.700 CA 1.743 11 residues pruned to eliminate duplicates Z: 15 19.194 2.026 0.705 0.466 1.000 0.500 CB 1.538 15 residues pruned to eliminate duplicates Z: 13 23.336 2.179 0.606 0.694 1.000 0.583 CA 1.612 13 residues pruned to eliminate duplicates Z: 12 27.963 2.208 0.879 0.635 1.000 0.545 CA 1.791 19 residues pruned to eliminate duplicates Z: 11 21.614 1.983 0.983 0.746 1.000 0.700 CA 1.395 11 residues pruned to eliminate duplicates Z: 43 43.772 2.200 0.800 0.583 0.952 0.619 CA 1.654 43 residues pruned to eliminate duplicates Z: 43 44.247 2.225 0.714 0.586 0.976 0.619 CA 1.689 43 residues pruned to eliminate duplicates Z: 33 28.399 2.206 0.497 0.540 0.844 0.656 CA 1.732 33 residues pruned to eliminate duplicates Z: 36 34.280 2.170 0.548 0.575 0.943 0.600 CB 1.702 36 residues pruned to eliminate duplicates Z: 35 35.546 2.208 0.645 0.591 0.912 0.618 CB 1.688 35 residues pruned to eliminate duplicates Z: 46 43.837 2.164 0.719 0.613 0.933 0.556 CB 1.692 46 residues pruned to eliminate duplicates Z: 37 37.640 2.180 0.617 0.606 0.944 0.667 CA 1.703 37 residues pruned to eliminate duplicates Z: 45 37.601 2.175 0.669 0.555 0.909 0.614 CB 1.628 45 residues pruned to eliminate duplicates Z: 44 42.368 2.196 0.683 0.596 0.930 0.581 CB 1.715 44 residues pruned to eliminate duplicates Z: 36 32.440 2.150 0.667 0.568 0.829 0.600 CA 1.729 36 residues pruned to eliminate duplicates Z: 45 46.917 2.214 0.767 0.625 0.932 0.614 CB 1.725 44 residues pruned to eliminate duplicates Z: 9 24.884 2.330 0.872 0.743 0.875 0.500 CA 1.854 9 residues pruned to eliminate duplicates Z: 40 38.205 2.221 0.699 0.563 0.897 0.564 CA 1.699 40 residues pruned to eliminate duplicates Z: 35 36.705 2.205 0.722 0.556 0.941 0.618 CB 1.667 35 residues pruned to eliminate duplicates Z: 46 38.958 2.160 0.676 0.557 0.911 0.533 CB 1.665 46 residues pruned to eliminate duplicates Z: 35 37.670 2.199 0.780 0.560 0.912 0.559 CB 1.708 35 residues pruned to eliminate duplicates Z: 43 40.285 2.234 0.673 0.574 0.905 0.714 CA 1.712 43 residues pruned to eliminate duplicates Z: 42 33.723 2.112 0.676 0.530 0.902 0.585 CB 1.601 42 residues pruned to eliminate duplicates Z: 25 25.407 2.162 0.808 0.491 0.875 0.500 CB 1.530 25 residues pruned to eliminate duplicates Z: 25 25.414 2.212 0.642 0.523 0.833 0.667 CA 1.675 25 residues pruned to eliminate duplicates Z: 43 42.317 2.235 0.738 0.615 0.905 0.643 CA 1.667 43 residues pruned to eliminate duplicates Z: 34 39.015 2.194 0.848 0.593 0.939 0.758 CA 1.632 38 residues pruned to eliminate duplicates Z: 45 44.997 2.194 0.792 0.616 0.932 0.545 CA 1.659 45 residues pruned to eliminate duplicates Z: 37 34.214 2.145 0.646 0.530 0.944 0.667 CA 1.660 37 residues pruned to eliminate duplicates Z: 46 39.778 2.160 0.587 0.591 0.956 0.600 CA 1.660 46 residues pruned to eliminate duplicates Z: 34 33.718 2.192 0.585 0.587 0.939 0.636 CA 1.654 34 residues pruned to eliminate duplicates Z: 33 37.398 2.215 0.709 0.591 0.969 0.656 CA 1.651 33 residues pruned to eliminate duplicates Z: 38 37.194 2.141 0.642 0.607 0.946 0.622 CA 1.662 38 residues pruned to eliminate duplicates Z: 13 8.283 1.767 0.560 0.411 0.833 0.500 CA 1.142 14 residues pruned to eliminate duplicates Z: 6 3.557 1.538 0.472 0.339 0.800 0.800 N 1.047 6 residues pruned to eliminate duplicates Z: 7 10.148 1.862 0.579 0.681 0.833 0.667 CA 1.432 7 residues pruned to eliminate duplicates Z: 10 11.381 1.722 0.663 0.881 1.000 0.889 CB 0.959 9 residues pruned to eliminate duplicates Z: 9 7.748 1.811 0.300 0.852 1.000 0.625 CB 0.861 9 residues pruned to eliminate duplicates Z: 10 7.710 1.739 0.319 0.815 1.000 0.667 CB 0.852 10 residues pruned to eliminate duplicates Z: 20 9.794 1.671 0.390 0.528 1.000 0.737 CB 0.941 9 residues pruned to eliminate duplicates Z: 10 8.758 1.771 0.449 0.856 1.000 0.667 CB 0.839 10 residues pruned to eliminate duplicates Z: 27 12.189 1.668 0.632 0.492 0.923 0.615 CB 0.959 29 residues pruned to eliminate duplicates Z: 6 2.583 1.755 0.179 0.516 0.800 0.200 CB 0.686 6 residues pruned to eliminate duplicates Z: 14 11.862 1.706 0.462 0.602 1.000 0.615 CB 1.197 17 residues pruned to eliminate duplicates Z: 6 4.691 1.610 0.931 0.284 0.800 0.600 CA 1.076 6 residues pruned to eliminate duplicates Z: 13 11.302 1.719 0.541 0.636 0.917 0.750 CB 1.182 13 residues pruned to eliminate duplicates Z: 13 11.183 1.775 0.452 0.617 0.917 0.750 CB 1.224 14 residues pruned to eliminate duplicates Z: 8 13.394 1.776 0.422 0.837 1.000 0.571 N 1.499 8 residues pruned to eliminate duplicates Z: 47 53.993 2.344 0.904 0.699 0.957 0.609 CB 1.555 48 residues pruned to eliminate duplicates Z: 7 9.658 1.992 0.075 0.837 0.833 0.667 CB 1.652 7 residues pruned to eliminate duplicates Z: 50 48.047 2.261 0.897 0.666 0.918 0.714 CB 1.495 50 residues pruned to eliminate duplicates Z: 25 29.584 2.291 0.337 0.814 0.958 0.833 CB 1.565 25 residues pruned to eliminate duplicates Z: 47 49.806 2.348 0.756 0.693 0.957 0.652 CB 1.561 48 residues pruned to eliminate duplicates Z: 18 30.274 2.398 0.718 0.841 0.941 0.588 CB 1.412 18 residues pruned to eliminate duplicates Z: 48 53.506 2.319 0.898 0.693 0.936 0.702 CB 1.588 46 residues pruned to eliminate duplicates Z: 17 34.336 2.439 0.783 0.852 1.000 0.688 CB 1.460 17 residues pruned to eliminate duplicates Z: 48 53.508 2.341 0.940 0.693 0.936 0.532 CB 1.539 47 residues pruned to eliminate duplicates Z: 17 41.509 2.412 1.040 0.899 1.000 0.500 CB 1.508 17 residues pruned to eliminate duplicates Z: 39 47.336 2.381 0.866 0.716 0.921 0.579 CB 1.543 39 residues pruned to eliminate duplicates Z: 49 50.191 2.307 0.913 0.684 0.896 0.646 CB 1.547 50 residues pruned to eliminate duplicates Z: 20 26.959 2.278 0.534 0.849 0.895 0.789 CB 1.466 20 residues pruned to eliminate duplicates Z: 47 53.397 2.341 0.905 0.714 0.935 0.630 CB 1.556 47 residues pruned to eliminate duplicates Z: 17 32.366 2.488 0.802 0.916 0.938 0.562 CB 1.360 17 residues pruned to eliminate duplicates Z: 47 54.295 2.342 0.913 0.703 0.935 0.543 CB 1.590 47 residues pruned to eliminate duplicates Z: 48 50.724 2.336 0.966 0.683 0.894 0.617 CB 1.524 48 residues pruned to eliminate duplicates Z: 47 50.698 2.337 0.869 0.687 0.935 0.565 CB 1.542 47 residues pruned to eliminate duplicates Z: 47 56.754 2.353 1.071 0.693 0.913 0.565 CB 1.577 48 residues pruned to eliminate duplicates Z: 11 17.843 1.874 0.512 0.824 1.000 0.600 CA 1.503 11 residues pruned to eliminate duplicates Z: 49 46.181 2.307 0.742 0.682 0.896 0.583 CB 1.567 49 residues pruned to eliminate duplicates Z: 46 50.730 2.356 0.808 0.699 0.933 0.578 CB 1.586 46 residues pruned to eliminate duplicates Z: 47 51.479 2.344 0.824 0.696 0.935 0.609 CB 1.587 47 residues pruned to eliminate duplicates Z: 47 46.916 2.340 0.774 0.682 0.913 0.630 CB 1.543 47 residues pruned to eliminate duplicates Z: 47 56.533 2.368 0.881 0.723 0.957 0.761 CB 1.599 47 residues pruned to eliminate duplicates Z: 9 22.125 2.130 0.823 0.691 1.000 0.625 CA 1.691 9 residues pruned to eliminate duplicates Z: 48 52.767 2.336 0.803 0.685 0.957 0.745 CB 1.611 48 residues pruned to eliminate duplicates Z: 47 46.492 2.334 0.791 0.693 0.870 0.674 CB 1.581 47 residues pruned to eliminate duplicates Z: 46 49.616 2.365 0.746 0.695 0.933 0.556 CB 1.606 46 residues pruned to eliminate duplicates Z: 46 50.140 2.354 0.725 0.693 0.978 0.667 CB 1.578 46 residues pruned to eliminate duplicates Z: 47 50.598 2.361 0.825 0.679 0.913 0.630 CB 1.609 47 residues pruned to eliminate duplicates Z: 47 54.870 2.363 0.893 0.705 0.935 0.630 CB 1.605 47 residues pruned to eliminate duplicates Z: 13 32.137 2.258 1.066 0.803 1.000 0.417 CB 1.526 13 residues pruned to eliminate duplicates Z: 47 51.008 2.352 0.881 0.698 0.891 0.652 CB 1.593 47 residues pruned to eliminate duplicates Z: 48 50.613 2.335 0.781 0.686 0.957 0.638 CB 1.563 48 residues pruned to eliminate duplicates Z: 48 48.436 2.325 0.786 0.682 0.915 0.681 CB 1.573 48 residues pruned to eliminate duplicates Z: 49 45.642 2.292 0.790 0.663 0.896 0.646 CB 1.542 49 residues pruned to eliminate duplicates Z: 50 43.090 2.274 0.715 0.663 0.898 0.673 CB 1.512 50 residues pruned to eliminate duplicates Z: 24 27.677 2.168 0.827 0.637 0.870 0.652 CB 1.474 24 residues pruned to eliminate duplicates Z: 30 22.594 2.210 0.597 0.456 0.828 0.552 CB 1.503 30 residues pruned to eliminate duplicates Z: 37 48.019 2.369 0.852 0.592 0.944 0.583 CB 1.770 37 residues pruned to eliminate duplicates Z: 28 31.213 2.317 0.712 0.513 0.852 0.556 CB 1.755 28 residues pruned to eliminate duplicates Z: 27 27.237 2.272 0.755 0.515 0.846 0.423 CB 1.559 27 residues pruned to eliminate duplicates Z: 27 29.293 2.345 0.782 0.544 0.769 0.500 CB 1.712 27 residues pruned to eliminate duplicates Z: 26 35.910 2.369 0.659 0.566 0.920 0.640 CB 1.864 26 residues pruned to eliminate duplicates Z: 27 33.001 2.338 0.672 0.586 0.846 0.462 CB 1.802 7 residues pruned to eliminate duplicates Z: 8 4.449 1.592 -0.025 0.567 1.000 0.857 CB 1.015 8 residues pruned to eliminate duplicates Z: 28 31.121 2.303 0.927 0.487 0.778 0.667 CB 1.758 28 residues pruned to eliminate duplicates Z: 26 32.770 2.392 0.816 0.512 0.840 0.480 CB 1.774 26 residues pruned to eliminate duplicates Z: 26 30.407 2.356 0.790 0.583 0.760 0.440 CB 1.751 26 residues pruned to eliminate duplicates Z: 27 39.826 2.358 0.743 0.579 0.962 0.538 CB 1.832 21 residues pruned to eliminate duplicates Z: 8 14.044 2.332 0.610 0.864 0.857 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 39 40.774 2.257 0.930 0.553 0.868 0.711 CA 1.660 39 residues pruned to eliminate duplicates Z: 44 40.603 2.273 0.802 0.517 0.860 0.535 CB 1.728 44 residues pruned to eliminate duplicates Z: 29 37.209 2.287 0.843 0.574 0.857 0.607 CA 1.812 29 residues pruned to eliminate duplicates Z: 26 21.055 2.266 0.747 0.474 0.680 0.560 CB 1.607 26 residues pruned to eliminate duplicates Z: 27 24.412 2.299 0.634 0.466 0.731 0.462 CB 1.805 27 residues pruned to eliminate duplicates Z: 27 25.919 2.341 0.684 0.499 0.769 0.615 CB 1.677 20 residues pruned to eliminate duplicates Z: 20 44.960 2.501 0.791 0.724 1.000 0.526 CB 1.881 20 residues pruned to eliminate duplicates Z: 35 34.090 2.295 0.801 0.493 0.794 0.412 CB 1.794 37 residues pruned to eliminate duplicates Z: 26 23.480 2.307 0.709 0.497 0.760 0.680 CB 1.573 26 residues pruned to eliminate duplicates Z: 25 20.344 2.113 0.587 0.447 0.875 0.417 CB 1.495 25 residues pruned to eliminate duplicates Z: 14 12.871 2.080 0.555 0.385 0.923 0.462 CB 1.351 14 residues pruned to eliminate duplicates Z: 19 19.917 2.252 0.717 0.497 0.833 0.500 CB 1.462 19 residues pruned to eliminate duplicates Z: 20 23.720 2.207 0.791 0.590 0.842 0.474 CB 1.500 20 residues pruned to eliminate duplicates Z: 29 24.239 2.096 0.658 0.522 0.893 0.500 CB 1.445 29 residues pruned to eliminate duplicates Z: 20 25.713 2.233 1.024 0.503 0.842 0.526 CB 1.545 20 residues pruned to eliminate duplicates Z: 20 19.490 2.209 0.744 0.536 0.789 0.474 CB 1.418 20 residues pruned to eliminate duplicates Z: 22 22.484 2.159 0.774 0.511 0.952 0.524 CB 1.330 22 residues pruned to eliminate duplicates Z: 19 18.408 2.184 0.903 0.496 0.722 0.333 CB 1.452 19 residues pruned to eliminate duplicates Z: 31 16.667 2.060 0.451 0.492 0.767 0.433 CB 1.339 31 residues pruned to eliminate duplicates Z: 21 9.488 1.697 0.473 0.450 0.750 0.400 CB 1.192 21 residues pruned to eliminate duplicates Z: 11 7.110 1.570 0.115 0.555 1.000 0.800 O 1.217 11 residues pruned to eliminate duplicates Z: 30 22.421 2.075 0.692 0.590 0.862 0.517 CB 1.262 30 residues pruned to eliminate duplicates Z: 17 10.136 1.683 0.465 0.473 0.812 0.500 N 1.301 17 residues pruned to eliminate duplicates Z: 27 16.384 1.955 0.328 0.463 0.808 0.500 CB 1.591 27 residues pruned to eliminate duplicates Z: 25 14.412 1.917 0.397 0.472 0.833 0.583 CB 1.356 25 residues pruned to eliminate duplicates Z: 37 22.036 1.978 0.720 0.473 0.833 0.389 CB 1.332 37 residues pruned to eliminate duplicates Z: 32 27.480 2.105 0.675 0.531 0.935 0.484 CB 1.452 32 residues pruned to eliminate duplicates Z: 32 25.981 2.066 0.767 0.515 0.871 0.516 CB 1.445 32 residues pruned to eliminate duplicates Z: 15 9.976 1.943 0.401 0.440 0.786 0.357 CB 1.327 15 residues pruned to eliminate duplicates Z: 35 24.168 2.007 0.642 0.488 0.882 0.559 CB 1.443 35 residues pruned to eliminate duplicates Z: 28 13.056 1.977 0.386 0.391 0.778 0.519 CB 1.324 28 residues pruned to eliminate duplicates Z: 29 27.466 1.992 0.823 0.540 0.964 0.500 CB 1.425 37 residues pruned to eliminate duplicates Z: 7 15.547 1.799 0.725 0.837 1.000 0.333 CB 1.529 7 residues pruned to eliminate duplicates Z: 33 28.519 2.083 0.691 0.533 0.938 0.500 CB 1.479 33 residues pruned to eliminate duplicates Z: 7 15.577 1.911 0.631 0.742 1.000 0.167 CB 1.643 7 residues pruned to eliminate duplicates Z: 34 26.027 2.044 0.654 0.509 0.909 0.485 CB 1.462 34 residues pruned to eliminate duplicates Z: 23 11.769 2.028 0.258 0.442 0.864 0.409 CB 1.209 23 residues pruned to eliminate duplicates Z: 12 9.268 1.970 0.589 0.334 0.818 0.455 CB 1.308 12 residues pruned to eliminate duplicates Z: 23 21.506 2.063 0.917 0.491 0.818 0.500 CB 1.430 23 residues pruned to eliminate duplicates Z: 21 26.343 2.104 0.888 0.557 0.950 0.550 CB 1.476 21 residues pruned to eliminate duplicates Z: 33 22.061 2.004 0.702 0.472 0.844 0.375 CB 1.394 33 residues pruned to eliminate duplicates Z: 22 24.106 2.016 0.815 0.507 0.952 0.429 CB 1.498 22 residues pruned to eliminate duplicates Z: 22 21.488 2.032 0.788 0.508 0.857 0.429 CB 1.493 22 residues pruned to eliminate duplicates Z: 21 23.192 2.045 0.880 0.551 0.850 0.450 CB 1.510 21 residues pruned to eliminate duplicates Z: 22 23.917 2.034 0.824 0.557 0.857 0.429 CB 1.552 21 residues pruned to eliminate duplicates Z: 7 8.878 1.859 0.560 0.542 0.833 0.500 CB 1.439 7 residues pruned to eliminate duplicates Z: 24 20.576 2.104 0.454 0.549 0.913 0.609 CB 1.464 24 residues pruned to eliminate duplicates Z: 12 14.234 2.009 0.348 0.707 0.909 0.545 CB 1.445 12 residues pruned to eliminate duplicates Z: 31 20.571 1.989 0.501 0.488 0.900 0.667 CB 1.415 31 residues pruned to eliminate duplicates Z: 23 24.132 2.156 0.590 0.530 0.955 0.727 CB 1.526 23 residues pruned to eliminate duplicates Z: 32 19.827 1.997 0.479 0.499 0.903 0.774 CB 1.336 32 residues pruned to eliminate duplicates Z: 25 19.477 2.076 0.445 0.461 0.875 0.667 CA 1.577 25 residues pruned to eliminate duplicates Z: 23 23.048 2.116 0.649 0.491 0.955 0.591 CB 1.489 23 residues pruned to eliminate duplicates Z: 37 15.659 1.894 0.426 0.442 0.889 0.667 CB 1.154 37 residues pruned to eliminate duplicates Z: 51 37.597 2.153 0.613 0.658 0.940 0.680 CB 1.407 76 residues pruned to eliminate duplicates Z: 13 18.843 2.036 0.798 0.693 0.917 0.750 CB 1.358 13 residues pruned to eliminate duplicates Z: 25 20.639 2.043 0.444 0.548 1.000 0.708 CB 1.363 25 residues pruned to eliminate duplicates Z: 25 22.931 2.048 0.512 0.584 1.000 0.792 CB 1.395 25 residues pruned to eliminate duplicates Z: 26 21.418 2.042 0.513 0.524 0.920 0.720 CB 1.471 26 residues pruned to eliminate duplicates Z: 23 22.928 2.158 0.533 0.510 1.000 0.591 CB 1.462 23 residues pruned to eliminate duplicates Z: 33 20.177 2.007 0.332 0.483 0.906 0.656 CB 1.498 33 residues pruned to eliminate duplicates Z: 31 21.173 2.020 0.471 0.491 0.933 0.733 CB 1.407 31 residues pruned to eliminate duplicates Z: 25 21.191 2.017 0.446 0.523 0.917 0.792 CB 1.581 25 residues pruned to eliminate duplicates Z: 33 19.193 1.953 0.372 0.471 0.875 0.625 CB 1.490 33 residues pruned to eliminate duplicates Z: 24 19.418 2.087 0.347 0.551 0.957 0.739 CB 1.432 24 residues pruned to eliminate duplicates Z: 34 18.786 1.960 0.450 0.445 0.909 0.576 CB 1.339 34 residues pruned to eliminate duplicates Z: 23 9.360 1.870 0.507 0.401 0.727 0.364 CB 1.081 57 residues pruned to eliminate duplicates Z: 19 21.490 2.209 0.745 0.526 0.889 0.667 CB 1.442 19 residues pruned to eliminate duplicates Z: 9 14.003 2.127 0.115 0.821 1.000 0.500 CA 1.580 9 residues pruned to eliminate duplicates Z: 12 12.403 1.986 0.221 0.580 0.909 0.364 CA 1.572 12 residues pruned to eliminate duplicates Z: 11 8.845 1.998 0.049 0.633 1.000 0.600 CB 1.178 11 residues pruned to eliminate duplicates Z: 13 11.421 2.009 0.283 0.587 0.917 0.500 CB 1.283 13 residues pruned to eliminate duplicates Z: 36 18.769 1.976 0.528 0.426 0.800 0.286 CB 1.418 36 residues pruned to eliminate duplicates Z: 19 14.043 2.038 0.830 0.442 0.722 0.500 CB 1.305 19 residues pruned to eliminate duplicates Z: 23 17.428 2.040 0.510 0.361 0.818 0.364 CA 1.712 31 residues pruned to eliminate duplicates Z: 11 14.970 2.049 0.684 0.369 0.900 0.700 CB 1.755 11 residues pruned to eliminate duplicates Z: 10 16.845 2.229 0.791 0.443 1.000 0.667 CB 1.491 10 residues pruned to eliminate duplicates Z: 10 18.959 2.241 0.690 0.535 0.889 0.667 CA 1.813 10 residues pruned to eliminate duplicates Z: 22 20.656 2.095 0.555 0.426 0.952 0.762 CB 1.569 22 residues pruned to eliminate duplicates Z: 12 13.707 2.068 0.747 0.468 0.818 0.636 CB 1.444 12 residues pruned to eliminate duplicates Z: 9 20.264 2.357 0.742 0.434 1.000 0.750 CB 1.869 9 residues pruned to eliminate duplicates Z: 10 18.828 2.215 0.598 0.507 1.000 0.667 CA 1.761 10 residues pruned to eliminate duplicates Z: 13 15.243 1.968 0.633 0.516 0.917 0.833 CA 1.469 13 residues pruned to eliminate duplicates Z: 18 10.901 1.781 0.322 0.575 0.882 0.529 CB 1.184 18 residues pruned to eliminate duplicates Z: 19 9.392 1.706 0.364 0.500 1.000 0.500 CB 0.951 19 residues pruned to eliminate duplicates Z: 10 6.406 1.622 0.271 0.503 0.889 0.444 CB 1.162 10 residues pruned to eliminate duplicates Z: 6 8.058 1.811 0.275 0.767 0.800 0.600 CB 1.539 6 residues pruned to eliminate duplicates Z: 18 9.387 1.752 0.311 0.381 0.941 0.294 CB 1.196 19 residues pruned to eliminate duplicates Z: 12 25.256 2.375 0.624 0.688 0.909 0.273 CA 1.828 12 residues pruned to eliminate duplicates Z: 13 26.856 2.419 0.569 0.797 0.917 0.500 CB 1.717 13 residues pruned to eliminate duplicates Z: 19 18.404 2.174 0.614 0.563 0.833 0.278 CB 1.396 19 residues pruned to eliminate duplicates Z: 23 27.624 2.157 0.717 0.566 0.909 0.364 CB 1.642 23 residues pruned to eliminate duplicates Z: 21 14.440 2.099 0.335 0.527 0.800 0.300 CB 1.403 21 residues pruned to eliminate duplicates Z: 14 21.078 2.329 0.469 0.718 0.923 0.462 CB 1.520 14 residues pruned to eliminate duplicates Z: 18 24.511 2.349 0.575 0.553 0.882 0.588 CB 1.729 18 residues pruned to eliminate duplicates Z: 17 22.567 2.268 0.748 0.667 0.812 0.438 CB 1.501 17 residues pruned to eliminate duplicates Z: 47 45.518 2.296 0.916 0.565 0.913 0.457 CB 1.568 47 residues pruned to eliminate duplicates Z: 46 50.079 2.358 0.761 0.609 0.911 0.533 CB 1.779 46 residues pruned to eliminate duplicates Z: 36 47.116 2.351 0.953 0.591 0.914 0.657 CB 1.740 36 residues pruned to eliminate duplicates Z: 37 31.182 2.175 0.841 0.508 0.806 0.389 CB 1.598 37 residues pruned to eliminate duplicates Z: 36 43.213 2.388 0.940 0.534 0.829 0.514 CB 1.841 36 residues pruned to eliminate duplicates Z: 31 45.224 2.375 0.924 0.594 0.900 0.533 CB 1.836 31 residues pruned to eliminate duplicates Z: 37 46.771 2.347 0.904 0.588 0.944 0.528 CB 1.698 37 residues pruned to eliminate duplicates Z: 33 38.583 2.323 0.935 0.518 0.938 0.688 CB 1.590 33 residues pruned to eliminate duplicates Z: 54 44.714 2.242 0.866 0.656 0.925 0.623 CB 1.374 54 residues pruned to eliminate duplicates Z: 11 26.436 2.260 0.839 0.867 1.000 0.800 CB 1.472 11 residues pruned to eliminate duplicates Z: 18 24.325 2.119 0.802 0.612 0.941 0.647 CB 1.475 18 residues pruned to eliminate duplicates Z: 17 25.267 2.179 0.899 0.716 0.938 0.750 CB 1.340 17 residues pruned to eliminate duplicates Z: 16 26.093 2.263 0.919 0.737 0.867 0.667 CB 1.448 16 residues pruned to eliminate duplicates Z: 17 24.033 2.172 0.851 0.713 0.875 0.688 CB 1.409 17 residues pruned to eliminate duplicates Z: 18 21.860 2.155 0.752 0.645 0.882 0.706 CB 1.390 18 residues pruned to eliminate duplicates Z: 28 30.279 2.295 0.818 0.489 0.815 0.630 CB 1.732 28 residues pruned to eliminate duplicates Z: 37 29.532 2.157 0.783 0.490 0.861 0.694 CB 1.501 33 residues pruned to eliminate duplicates Z: 38 31.162 2.239 0.844 0.495 0.946 0.622 CB 1.318 41 residues pruned to eliminate duplicates Z: 29 30.351 2.259 0.772 0.524 0.929 0.643 CB 1.507 29 residues pruned to eliminate duplicates Z: 32 30.368 2.166 0.722 0.502 0.968 0.581 CB 1.508 32 residues pruned to eliminate duplicates Z: 33 34.374 2.309 0.801 0.500 0.906 0.688 CB 1.612 34 residues pruned to eliminate duplicates Z: 26 23.504 2.185 0.541 0.544 0.920 0.640 CA 1.454 26 residues pruned to eliminate duplicates Z: 40 26.886 2.116 0.624 0.474 0.923 0.667 CB 1.394 40 residues pruned to eliminate duplicates Z: 29 26.698 2.256 0.741 0.500 0.893 0.679 CB 1.439 29 residues pruned to eliminate duplicates Z: 42 23.991 2.160 0.375 0.504 0.951 0.683 CB 1.321 42 residues pruned to eliminate duplicates Z: 35 29.067 2.260 0.726 0.471 0.941 0.676 CB 1.397 35 residues pruned to eliminate duplicates Z: 37 31.661 2.275 0.715 0.529 0.889 0.806 CB 1.479 37 residues pruned to eliminate duplicates Z: 33 32.985 2.304 0.772 0.498 0.906 0.719 CB 1.580 33 residues pruned to eliminate duplicates Z: 37 27.535 2.274 0.585 0.503 0.861 0.639 CB 1.474 37 residues pruned to eliminate duplicates Z: 33 28.018 2.274 0.677 0.467 0.906 0.594 CB 1.483 33 residues pruned to eliminate duplicates Z: 37 28.412 2.230 0.703 0.487 0.889 0.583 CB 1.422 37 residues pruned to eliminate duplicates Z: 14 9.150 2.074 0.538 0.487 0.846 0.462 CB 0.953 14 residues pruned to eliminate duplicates Z: 32 34.681 2.315 0.790 0.505 0.935 0.645 CB 1.599 32 residues pruned to eliminate duplicates Z: 8 6.785 2.013 0.468 0.334 0.714 0.714 CA 1.457 Z: 34 29.284 2.221 0.828 0.485 0.879 0.606 CB 1.451 42 residues pruned to eliminate duplicates Z: 38 25.916 2.188 0.590 0.458 0.865 0.676 CB 1.478 38 residues pruned to eliminate duplicates Z: 37 36.201 2.278 0.866 0.535 0.944 0.667 CB 1.452 37 residues pruned to eliminate duplicates Z: 37 30.842 2.209 0.771 0.519 0.944 0.750 CB 1.365 37 residues pruned to eliminate duplicates Z: 18 6.323 1.750 0.275 0.354 0.824 0.412 CB 0.977 7 residues pruned to eliminate duplicates Z: 11 23.264 1.973 0.835 0.907 1.000 0.900 CA 1.444 11 residues pruned to eliminate duplicates Z: 11 19.393 1.887 0.620 0.902 1.000 0.900 CA 1.430 11 residues pruned to eliminate duplicates Z: 22 21.077 2.028 0.746 0.507 0.857 0.476 CB 1.506 22 residues pruned to eliminate duplicates Z: 33 24.378 2.072 0.683 0.509 0.844 0.438 CB 1.451 33 residues pruned to eliminate duplicates Z: 21 23.681 2.066 0.894 0.555 0.850 0.550 CB 1.509 21 residues pruned to eliminate duplicates Z: 24 20.170 1.998 0.748 0.491 0.870 0.478 CB 1.397 24 residues pruned to eliminate duplicates Z: 25 22.502 1.992 0.836 0.457 0.917 0.292 CB 1.432 25 residues pruned to eliminate duplicates Z: 25 19.994 1.985 0.817 0.473 0.875 0.542 CB 1.329 25 residues pruned to eliminate duplicates Z: 34 34.656 2.256 0.658 0.654 0.909 0.515 CB 1.538 34 residues pruned to eliminate duplicates Z: 38 35.098 2.165 0.512 0.707 0.946 0.676 CB 1.545 38 residues pruned to eliminate duplicates Z: 10 6.255 1.535 0.831 0.429 0.778 0.333 CB 1.026 Z: 6 2.684 1.380 0.501 0.580 0.800 0.400 CB 0.670 6 residues pruned to eliminate duplicates Z: 11 27.570 2.228 0.804 0.873 1.000 0.800 CB 1.580 11 residues pruned to eliminate duplicates Z: 33 41.476 2.263 0.671 0.753 0.969 0.656 CB 1.598 33 residues pruned to eliminate duplicates Z: 32 37.413 2.262 0.594 0.699 0.935 0.581 CB 1.662 32 residues pruned to eliminate duplicates Z: 36 37.650 2.233 0.680 0.679 0.943 0.600 CB 1.526 46 residues pruned to eliminate duplicates Z: 37 39.572 2.235 0.670 0.658 0.972 0.611 CB 1.570 37 residues pruned to eliminate duplicates Z: 36 38.686 2.236 0.740 0.677 0.914 0.657 CB 1.562 36 residues pruned to eliminate duplicates Z: 32 38.341 2.285 0.566 0.698 0.935 0.613 CA 1.717 32 residues pruned to eliminate duplicates Z: 38 36.722 2.169 0.708 0.643 0.919 0.676 CB 1.551 38 residues pruned to eliminate duplicates Z: 35 39.008 2.263 0.735 0.645 0.912 0.618 CB 1.632 35 residues pruned to eliminate duplicates Z: 44 35.656 2.109 0.727 0.637 0.930 0.651 CB 1.412 44 residues pruned to eliminate duplicates Z: 38 37.272 2.192 0.679 0.646 0.946 0.676 CB 1.537 38 residues pruned to eliminate duplicates Z: 38 32.806 2.191 0.504 0.636 0.892 0.622 CB 1.616 38 residues pruned to eliminate duplicates Z: 22 29.570 2.247 0.425 0.689 0.952 0.714 CB 1.779 22 residues pruned to eliminate duplicates Z: 31 39.599 2.301 0.552 0.731 0.933 0.633 CA 1.762 31 residues pruned to eliminate duplicates Z: 37 38.074 2.226 0.631 0.657 0.972 0.694 CB 1.554 37 residues pruned to eliminate duplicates Z: 38 41.468 2.203 0.776 0.671 0.946 0.676 CB 1.573 37 residues pruned to eliminate duplicates Z: 18 28.124 2.279 0.395 0.883 0.941 0.588 CB 1.648 19 residues pruned to eliminate duplicates Z: 19 32.528 2.304 0.498 0.890 0.944 0.611 CB 1.692 19 residues pruned to eliminate duplicates Z: 36 46.788 2.255 0.908 0.677 0.971 0.629 CB 1.607 36 residues pruned to eliminate duplicates Z: 19 38.585 2.299 0.766 0.888 0.944 0.500 CB 1.709 19 residues pruned to eliminate duplicates Z: 40 37.863 2.166 0.794 0.658 0.974 0.538 CB 1.383 40 residues pruned to eliminate duplicates Z: 35 41.284 2.247 0.906 0.663 0.912 0.559 CB 1.559 35 residues pruned to eliminate duplicates Z: 33 39.510 2.254 0.812 0.675 0.906 0.406 CB 1.605 33 residues pruned to eliminate duplicates Z: 37 38.808 2.191 0.725 0.684 0.972 0.472 CB 1.487 37 residues pruned to eliminate duplicates Z: 33 38.262 2.231 0.760 0.725 0.938 0.406 CB 1.501 33 residues pruned to eliminate duplicates Z: 32 42.694 2.239 0.706 0.734 1.000 0.484 CB 1.628 32 residues pruned to eliminate duplicates Z: 36 38.885 2.212 0.796 0.635 0.943 0.343 CB 1.545 36 residues pruned to eliminate duplicates Z: 33 46.554 2.275 0.852 0.748 0.969 0.500 CB 1.616 33 residues pruned to eliminate duplicates 330 residues left after pruning, divided into chains as follows: A: 7 B: 29 C: 20 D: 47 E: 17 F: 42 G: 25 H: 42 I: 10 J: 30 K: 47 L: 14 CC for partial structure against native data = 31.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.822, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.853, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.858, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.862, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.863, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.864, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2184 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 25.914 2.263 0.557 0.693 0.929 0.786 CB 1.774 B: 14 31.054 2.175 0.971 0.820 1.000 0.615 CA 1.522 C: 15 28.801 2.133 0.688 0.748 1.000 0.500 CB 1.714 16 residues pruned to eliminate duplicates D: 21 31.128 2.227 0.530 0.814 0.950 0.800 CA 1.636 E: 16 27.080 2.140 0.364 0.820 1.000 0.800 CB 1.814 14 residues pruned to eliminate duplicates F: 17 33.550 2.452 0.610 0.860 1.000 0.812 CB 1.563 G: 8 21.373 2.440 1.063 0.836 0.714 0.571 CB 1.681 H: 19 24.534 2.305 0.313 0.810 0.944 0.722 CA 1.544 17 residues pruned to eliminate duplicates I: 14 26.067 2.217 0.522 0.820 1.000 0.692 CA 1.624 J: 12 35.196 2.281 1.009 0.843 1.000 0.364 CA 1.723 14 residues pruned to eliminate duplicates K: 14 18.668 2.049 0.530 0.723 0.923 0.308 CB 1.462 L: 17 22.032 2.382 0.117 0.857 1.000 0.688 CB 1.525 17 residues pruned to eliminate duplicates M: 8 22.698 2.503 0.736 0.805 0.857 0.571 CA 1.764 N: 8 20.028 2.382 1.030 0.778 0.714 0.571 CB 1.716 8 residues pruned to eliminate duplicates O: 13 27.567 2.304 0.611 0.796 0.917 0.500 CB 1.805 13 residues pruned to eliminate duplicates P: 20 35.482 2.281 0.553 0.869 0.947 0.737 CB 1.772 19 residues pruned to eliminate duplicates Q: 40 46.236 2.296 0.740 0.571 0.949 0.564 CB 1.824 24 residues pruned to eliminate duplicates R: 15 31.718 2.195 0.802 0.838 1.000 0.857 CA 1.602 14 residues pruned to eliminate duplicates S: 13 27.773 2.370 0.549 0.693 0.917 0.667 CB 1.999 13 residues pruned to eliminate duplicates T: 7 29.134 2.558 1.069 0.872 0.833 0.500 CA 1.965 7 residues pruned to eliminate duplicates U: 8 17.861 2.329 0.605 0.800 0.714 0.429 CA 1.945 8 residues pruned to eliminate duplicates V: 16 37.182 2.279 1.114 0.807 0.867 0.467 CB 1.759 16 residues pruned to eliminate duplicates W: 16 28.740 2.378 0.265 0.934 1.000 0.867 CA 1.719 16 residues pruned to eliminate duplicates X: 13 17.093 2.133 0.731 0.700 0.833 0.333 CB 1.336 13 residues pruned to eliminate duplicates Y: 15 26.585 2.242 0.633 0.771 0.929 0.714 CB 1.644 15 residues pruned to eliminate duplicates Z: 10 9.023 2.159 0.680 0.671 0.444 0.222 CA 1.594 10 residues pruned to eliminate duplicates Z: 14 30.935 2.323 0.881 0.703 0.923 0.615 CB 1.768 14 residues pruned to eliminate duplicates Z: 14 27.586 2.309 0.490 0.756 0.923 0.769 CB 1.917 14 residues pruned to eliminate duplicates Z: 22 33.349 2.257 0.859 0.795 0.905 0.476 CB 1.480 19 residues pruned to eliminate duplicates Z: 19 36.633 2.357 0.611 0.842 0.944 0.722 CB 1.794 19 residues pruned to eliminate duplicates Z: 20 29.482 2.203 0.465 0.809 0.947 0.895 CA 1.690 20 residues pruned to eliminate duplicates Z: 14 26.951 2.170 1.117 0.825 0.846 0.462 CB 1.451 14 residues pruned to eliminate duplicates Z: 42 40.973 2.301 0.844 0.558 0.829 0.512 CB 1.719 32 residues pruned to eliminate duplicates Z: 8 9.973 1.811 0.717 0.651 0.714 0.571 CB 1.475 8 residues pruned to eliminate duplicates Z: 9 10.850 2.271 0.238 0.786 0.625 0.500 CA 1.697 9 residues pruned to eliminate duplicates Z: 48 57.998 2.409 0.905 0.696 0.957 0.574 CB 1.610 34 residues pruned to eliminate duplicates Z: 12 28.826 2.333 1.082 0.859 0.909 0.818 CB 1.448 Z: 19 37.456 2.389 0.932 0.824 0.833 0.389 CB 1.734 20 residues pruned to eliminate duplicates Z: 14 26.797 2.210 0.696 0.783 0.923 0.692 CA 1.674 14 residues pruned to eliminate duplicates Z: 19 34.011 2.407 0.557 0.822 1.000 0.722 CB 1.619 19 residues pruned to eliminate duplicates Z: 25 21.649 2.089 0.627 0.437 0.958 0.583 CB 1.447 Z: 25 17.663 2.249 0.385 0.412 0.917 0.500 CB 1.385 Z: 21 34.539 2.236 0.536 0.866 1.000 0.700 CA 1.647 20 residues pruned to eliminate duplicates Z: 12 23.466 2.227 0.956 0.665 0.818 0.545 N 1.704 12 residues pruned to eliminate duplicates Z: 13 26.462 2.261 0.533 0.805 1.000 0.583 CB 1.689 13 residues pruned to eliminate duplicates Z: 12 30.353 2.348 0.891 0.847 1.000 0.909 CB 1.530 12 residues pruned to eliminate duplicates Z: 6 4.547 1.744 -0.120 0.758 1.000 0.800 CA 1.053 Z: 13 36.662 2.376 0.846 0.823 1.000 0.750 CA 1.824 13 residues pruned to eliminate duplicates Z: 18 27.840 2.479 0.394 0.844 0.941 0.765 CB 1.545 18 residues pruned to eliminate duplicates Z: 11 12.324 1.779 0.530 0.620 0.900 0.400 CB 1.420 11 residues pruned to eliminate duplicates Z: 45 39.307 2.283 0.826 0.464 0.864 0.500 CB 1.708 47 residues pruned to eliminate duplicates Z: 40 35.495 2.248 0.705 0.500 0.846 0.641 CB 1.752 40 residues pruned to eliminate duplicates Z: 9 16.832 2.144 0.609 0.810 0.875 0.375 CB 1.504 9 residues pruned to eliminate duplicates Z: 40 27.308 2.219 0.526 0.524 0.897 0.692 CB 1.405 38 residues pruned to eliminate duplicates Z: 12 26.234 2.193 1.126 0.911 0.818 0.455 CB 1.470 12 residues pruned to eliminate duplicates Z: 7 16.272 1.981 0.742 0.797 1.000 0.667 CB 1.484 7 residues pruned to eliminate duplicates Z: 20 38.924 2.344 0.688 0.834 0.947 0.737 CB 1.785 20 residues pruned to eliminate duplicates Z: 62 47.747 2.253 0.716 0.525 0.902 0.590 CB 1.710 70 residues pruned to eliminate duplicates Z: 13 32.369 2.322 0.898 0.854 1.000 0.917 CB 1.566 13 residues pruned to eliminate duplicates Z: 16 12.122 1.880 0.641 0.582 0.800 0.467 CB 1.172 Z: 11 22.720 2.222 0.914 0.888 1.000 0.400 CA 1.217 Z: 19 45.277 2.424 0.848 0.865 0.944 0.611 CB 1.848 20 residues pruned to eliminate duplicates Z: 12 31.397 2.315 1.091 0.862 1.000 0.727 CB 1.436 12 residues pruned to eliminate duplicates Z: 15 18.296 2.101 0.471 0.713 0.929 0.643 CA 1.404 15 residues pruned to eliminate duplicates Z: 17 27.968 2.034 0.792 0.736 1.000 0.625 CB 1.552 16 residues pruned to eliminate duplicates Z: 8 13.518 2.281 0.162 0.785 0.857 0.571 CB 1.749 8 residues pruned to eliminate duplicates Z: 13 28.472 2.294 0.868 0.859 1.000 0.833 CB 1.411 13 residues pruned to eliminate duplicates Z: 12 15.782 2.019 0.419 0.805 0.909 0.545 CB 1.401 12 residues pruned to eliminate duplicates Z: 8 16.817 2.250 0.217 0.881 1.000 0.714 CA 1.681 8 residues pruned to eliminate duplicates Z: 11 16.656 1.976 0.784 0.539 0.900 0.800 CA 1.599 11 residues pruned to eliminate duplicates Z: 16 23.920 2.029 0.854 0.672 0.933 0.333 CB 1.501 16 residues pruned to eliminate duplicates Z: 19 43.487 2.368 0.745 0.873 1.000 0.500 CB 1.807 19 residues pruned to eliminate duplicates Z: 16 21.544 1.979 0.831 0.763 0.933 0.600 CA 1.302 16 residues pruned to eliminate duplicates Z: 11 14.999 2.204 0.261 0.765 0.800 0.600 CA 1.687 11 residues pruned to eliminate duplicates Z: 13 30.799 2.264 0.888 0.759 0.917 0.417 CB 1.802 13 residues pruned to eliminate duplicates Z: 44 28.767 2.193 0.527 0.543 0.953 0.674 CB 1.317 40 residues pruned to eliminate duplicates Z: 6 6.928 1.978 0.058 0.843 0.800 0.600 CA 1.378 6 residues pruned to eliminate duplicates Z: 9 14.807 1.856 0.657 0.813 1.000 0.625 CB 1.296 9 residues pruned to eliminate duplicates Z: 43 29.960 2.210 0.491 0.554 0.976 0.667 CB 1.364 43 residues pruned to eliminate duplicates Z: 9 15.367 2.164 0.489 0.816 1.000 0.625 CA 1.282 9 residues pruned to eliminate duplicates Z: 12 18.544 1.969 0.363 0.868 1.000 0.545 CA 1.523 12 residues pruned to eliminate duplicates Z: 10 16.723 2.034 0.458 0.854 0.889 0.556 CB 1.563 10 residues pruned to eliminate duplicates Z: 11 18.946 2.203 0.273 0.902 1.000 0.500 CA 1.525 11 residues pruned to eliminate duplicates Z: 10 15.058 2.148 0.463 0.736 0.889 0.444 CA 1.454 10 residues pruned to eliminate duplicates Z: 10 8.577 1.861 0.411 0.672 0.667 0.444 CB 1.394 10 residues pruned to eliminate duplicates Z: 8 6.455 1.604 0.375 0.798 1.000 0.571 CB 0.853 8 residues pruned to eliminate duplicates Z: 8 14.073 1.767 0.756 0.846 1.000 1.000 CB 1.273 8 residues pruned to eliminate duplicates Z: 10 22.442 2.255 0.714 0.763 0.889 0.556 CB 1.724 11 residues pruned to eliminate duplicates Z: 12 25.820 2.289 0.496 0.827 0.909 0.818 CA 1.884 12 residues pruned to eliminate duplicates Z: 7 13.914 2.160 0.425 0.749 0.833 0.833 CA 1.773 Z: 19 37.464 2.390 0.904 0.835 0.944 0.556 CB 1.539 19 residues pruned to eliminate duplicates Z: 13 14.375 1.816 0.401 0.823 1.000 0.750 CA 1.233 13 residues pruned to eliminate duplicates Z: 6 7.443 1.896 0.538 0.680 0.800 0.400 CB 1.209 6 residues pruned to eliminate duplicates Z: 43 38.171 2.229 0.671 0.535 0.905 0.571 CA 1.688 37 residues pruned to eliminate duplicates Z: 9 18.020 2.167 0.323 0.840 1.000 0.500 CB 1.659 9 residues pruned to eliminate duplicates Z: 38 31.798 2.274 0.782 0.543 0.892 0.703 CB 1.387 38 residues pruned to eliminate duplicates Z: 23 26.582 2.131 0.656 0.590 1.000 0.773 CB 1.474 6 residues pruned to eliminate duplicates Z: 17 26.423 2.179 0.672 0.682 1.000 0.750 CB 1.534 17 residues pruned to eliminate duplicates Z: 11 18.142 2.053 0.458 0.735 1.000 0.400 CB 1.552 11 residues pruned to eliminate duplicates Z: 39 37.847 2.177 0.713 0.532 0.947 0.474 CA 1.683 38 residues pruned to eliminate duplicates Z: 18 32.150 2.487 0.703 0.836 0.882 0.529 CB 1.562 18 residues pruned to eliminate duplicates Z: 25 34.012 2.239 0.828 0.647 0.917 0.542 CB 1.613 25 residues pruned to eliminate duplicates Z: 12 35.179 2.299 1.086 0.873 1.000 0.909 CB 1.611 12 residues pruned to eliminate duplicates Z: 15 19.613 1.881 0.812 0.846 0.857 0.571 CB 1.333 15 residues pruned to eliminate duplicates Z: 9 12.004 1.911 1.062 0.569 0.750 0.625 CA 1.344 Z: 12 26.332 2.295 0.637 0.870 1.000 0.818 CB 1.542 12 residues pruned to eliminate duplicates Z: 20 40.859 2.254 0.885 0.894 1.000 0.421 CB 1.582 20 residues pruned to eliminate duplicates Z: 27 27.847 2.121 0.845 0.529 0.885 0.538 CA 1.533 27 residues pruned to eliminate duplicates Z: 11 18.836 1.889 0.761 0.835 1.000 0.700 CB 1.342 Z: 16 10.842 1.902 0.545 0.395 0.867 0.600 CB 1.229 7 residues pruned to eliminate duplicates Z: 14 25.973 2.177 0.887 0.825 1.000 0.692 CB 1.324 14 residues pruned to eliminate duplicates Z: 21 13.768 1.904 0.615 0.523 0.750 0.550 CB 1.304 16 residues pruned to eliminate duplicates Z: 7 23.493 2.497 1.104 0.815 0.833 0.833 CA 1.667 7 residues pruned to eliminate duplicates Z: 12 21.876 2.233 0.653 0.817 1.000 0.818 CB 1.357 12 residues pruned to eliminate duplicates Z: 6 4.624 1.740 -0.216 0.824 0.800 0.800 CB 1.432 6 residues pruned to eliminate duplicates Z: 18 35.424 2.470 0.718 0.844 1.000 0.588 CB 1.506 18 residues pruned to eliminate duplicates Z: 9 27.455 2.357 0.745 0.870 1.000 0.625 CB 1.723 9 residues pruned to eliminate duplicates Z: 8 23.043 2.276 0.867 0.810 0.857 0.571 CB 1.824 8 residues pruned to eliminate duplicates Z: 11 8.077 1.783 0.279 0.739 0.800 0.500 CB 1.130 11 residues pruned to eliminate duplicates Z: 46 43.830 2.278 0.696 0.609 0.911 0.556 CA 1.674 42 residues pruned to eliminate duplicates Z: 13 25.742 2.115 0.885 0.843 1.000 0.750 CA 1.389 13 residues pruned to eliminate duplicates Z: 10 12.599 1.886 0.384 0.842 0.778 0.444 CB 1.542 10 residues pruned to eliminate duplicates Z: 12 17.414 2.003 0.603 0.818 0.909 0.364 CA 1.365 11 residues pruned to eliminate duplicates Z: 12 17.730 1.934 0.379 0.808 1.000 0.727 CA 1.532 12 residues pruned to eliminate duplicates Z: 49 44.384 2.309 0.903 0.518 0.792 0.500 CB 1.808 49 residues pruned to eliminate duplicates Z: 19 26.395 2.445 0.440 0.859 0.889 0.611 CB 1.463 19 residues pruned to eliminate duplicates Z: 11 16.312 2.134 0.799 0.786 0.900 0.500 CA 1.162 11 residues pruned to eliminate duplicates Z: 7 12.577 1.923 0.578 0.862 0.833 0.500 CB 1.492 Z: 12 18.923 2.067 0.723 0.824 1.000 0.545 CA 1.211 12 residues pruned to eliminate duplicates Z: 43 54.733 2.446 0.887 0.681 0.929 0.548 CB 1.669 43 residues pruned to eliminate duplicates Z: 12 24.682 2.321 0.876 0.854 0.909 0.818 CB 1.389 12 residues pruned to eliminate duplicates Z: 11 16.077 1.897 0.488 0.867 1.000 0.900 CB 1.318 11 residues pruned to eliminate duplicates Z: 26 37.480 2.384 0.897 0.606 0.920 0.760 CB 1.629 26 residues pruned to eliminate duplicates Z: 12 17.050 1.984 0.807 0.844 0.909 0.727 CA 1.174 12 residues pruned to eliminate duplicates Z: 13 27.629 2.301 1.015 0.847 0.917 0.750 CB 1.393 13 residues pruned to eliminate duplicates Z: 11 18.602 2.016 0.557 0.803 0.900 0.500 CB 1.598 17 residues pruned to eliminate duplicates Z: 9 25.113 2.293 0.889 0.883 1.000 0.625 CA 1.482 9 residues pruned to eliminate duplicates Z: 16 8.270 1.817 0.487 0.491 0.933 0.600 CB 0.854 3 residues pruned to eliminate duplicates Z: 18 29.708 2.428 0.433 0.855 0.941 0.765 CB 1.624 18 residues pruned to eliminate duplicates Z: 15 20.005 2.160 0.553 0.764 0.786 0.643 CB 1.604 15 residues pruned to eliminate duplicates Z: 10 13.231 1.919 0.463 0.870 1.000 0.778 CB 1.147 Z: 16 27.791 2.302 0.681 0.721 0.933 0.800 CB 1.627 16 residues pruned to eliminate duplicates Z: 28 25.979 2.281 0.626 0.448 0.778 0.481 CB 1.827 28 residues pruned to eliminate duplicates Z: 11 16.314 1.849 0.381 0.904 1.000 1.000 CB 1.440 11 residues pruned to eliminate duplicates Z: 6 20.102 2.237 0.786 0.842 1.000 1.000 CB 1.677 6 residues pruned to eliminate duplicates Z: 16 20.149 2.093 0.817 0.540 0.933 0.533 CB 1.409 16 residues pruned to eliminate duplicates Z: 13 29.305 2.256 0.996 0.856 1.000 0.750 CB 1.385 12 residues pruned to eliminate duplicates Z: 18 11.428 2.008 0.753 0.454 0.824 0.647 CB 1.002 18 residues pruned to eliminate duplicates Z: 9 11.010 1.777 0.422 0.889 0.750 0.500 CB 1.478 9 residues pruned to eliminate duplicates Z: 9 12.776 1.927 0.470 0.879 1.000 0.875 CB 1.157 9 residues pruned to eliminate duplicates Z: 11 21.802 1.921 0.683 0.891 1.000 0.500 CA 1.534 11 residues pruned to eliminate duplicates Z: 13 23.455 2.111 0.725 0.878 1.000 0.833 CA 1.349 13 residues pruned to eliminate duplicates Z: 8 16.529 2.041 0.488 0.793 1.000 0.714 CB 1.591 8 residues pruned to eliminate duplicates Z: 25 24.168 2.128 0.451 0.663 0.875 0.625 CB 1.570 25 residues pruned to eliminate duplicates Z: 12 25.498 2.272 1.067 0.871 0.818 0.545 CB 1.460 12 residues pruned to eliminate duplicates Z: 9 24.644 2.261 0.998 0.870 0.875 0.500 CA 1.609 9 residues pruned to eliminate duplicates Z: 11 18.032 1.886 0.660 0.865 0.900 0.600 CA 1.483 11 residues pruned to eliminate duplicates Z: 19 49.614 2.391 1.061 0.869 0.944 0.556 CA 1.835 19 residues pruned to eliminate duplicates Z: 26 20.566 2.211 0.568 0.463 0.880 0.600 CB 1.399 26 residues pruned to eliminate duplicates Z: 11 9.158 1.731 0.354 0.858 0.900 0.800 CB 1.011 11 residues pruned to eliminate duplicates Z: 8 11.738 1.925 0.678 0.751 0.857 0.714 CB 1.281 8 residues pruned to eliminate duplicates Z: 33 16.567 1.952 0.500 0.509 0.906 0.500 CB 1.094 38 residues pruned to eliminate duplicates Z: 17 19.100 2.223 0.083 0.855 1.000 0.812 CB 1.464 17 residues pruned to eliminate duplicates Z: 15 13.736 1.866 0.504 0.602 0.857 0.714 CB 1.384 Z: 14 23.571 2.031 0.950 0.817 1.000 0.846 CB 1.253 14 residues pruned to eliminate duplicates Z: 35 32.871 2.082 0.785 0.515 0.941 0.529 CB 1.588 35 residues pruned to eliminate duplicates Z: 31 14.840 1.881 0.586 0.443 0.800 0.467 CB 1.204 11 residues pruned to eliminate duplicates Z: 33 19.028 1.971 0.667 0.516 0.812 0.406 CB 1.240 38 residues pruned to eliminate duplicates Z: 12 10.411 2.056 0.321 0.779 0.636 0.455 CA 1.420 12 residues pruned to eliminate duplicates Z: 12 11.351 1.864 0.759 0.412 0.909 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 10 21.042 2.176 0.752 0.807 0.889 0.667 CA 1.585 10 residues pruned to eliminate duplicates Z: 14 16.366 1.962 0.813 0.388 1.000 0.615 CA 1.438 14 residues pruned to eliminate duplicates Z: 12 18.380 2.117 0.570 0.841 1.000 0.818 CB 1.243 12 residues pruned to eliminate duplicates Z: 11 22.203 2.304 0.394 0.828 1.000 0.500 CB 1.646 11 residues pruned to eliminate duplicates Z: 18 48.375 2.409 0.922 0.913 0.941 0.353 CA 1.906 18 residues pruned to eliminate duplicates Z: 14 29.017 2.304 0.613 0.791 0.923 0.538 CA 1.817 14 residues pruned to eliminate duplicates Z: 12 16.369 2.097 0.574 0.799 0.909 0.636 CB 1.267 12 residues pruned to eliminate duplicates Z: 13 15.325 1.983 0.374 0.688 0.917 0.500 CA 1.490 13 residues pruned to eliminate duplicates Z: 8 10.233 2.024 0.296 0.644 0.857 0.714 CB 1.503 Z: 6 14.632 2.155 0.571 0.775 1.000 0.800 CB 1.516 6 residues pruned to eliminate duplicates Z: 10 13.402 1.972 0.865 0.480 0.889 0.556 CA 1.394 10 residues pruned to eliminate duplicates Z: 6 8.750 1.919 0.503 0.833 1.000 0.800 CB 1.018 Z: 45 36.633 2.200 0.661 0.516 0.909 0.500 CB 1.636 46 residues pruned to eliminate duplicates Z: 9 13.818 1.720 0.602 0.852 1.000 0.500 CB 1.312 Z: 18 31.759 2.434 0.657 0.886 1.000 0.412 CB 1.378 18 residues pruned to eliminate duplicates Z: 11 8.340 1.870 0.196 0.672 0.900 0.800 CB 1.118 11 residues pruned to eliminate duplicates Z: 12 19.659 2.061 0.788 0.813 0.909 0.364 CA 1.348 12 residues pruned to eliminate duplicates Z: 32 23.075 2.143 0.659 0.463 0.806 0.516 CB 1.501 32 residues pruned to eliminate duplicates Z: 13 17.356 2.064 0.617 0.697 0.917 0.417 CA 1.368 13 residues pruned to eliminate duplicates Z: 21 29.160 2.190 0.601 0.786 0.900 0.800 CB 1.607 21 residues pruned to eliminate duplicates Z: 6 13.166 2.175 0.298 0.808 1.000 0.400 CB 1.594 6 residues pruned to eliminate duplicates Z: 9 8.720 1.812 0.556 0.537 0.875 0.750 CA 1.204 Z: 22 27.593 2.103 0.428 0.813 0.952 0.667 CB 1.603 22 residues pruned to eliminate duplicates Z: 24 19.916 2.016 0.834 0.510 0.826 0.565 CB 1.346 24 residues pruned to eliminate duplicates Z: 8 11.058 1.781 0.599 0.600 1.000 1.000 CB 1.335 6 residues pruned to eliminate duplicates Z: 6 4.904 1.713 -0.097 0.764 0.800 0.600 CB 1.402 6 residues pruned to eliminate duplicates Z: 11 15.365 1.880 0.591 0.718 1.000 0.600 CA 1.333 11 residues pruned to eliminate duplicates Z: 19 19.794 2.048 0.884 0.529 0.889 0.500 CB 1.321 17 residues pruned to eliminate duplicates Z: 11 18.123 2.192 0.627 0.840 0.900 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 16 9.131 1.923 0.229 0.283 0.933 0.400 CB 1.366 16 residues pruned to eliminate duplicates Z: 23 33.158 2.217 0.649 0.722 0.955 0.591 CA 1.658 23 residues pruned to eliminate duplicates Z: 10 15.286 1.984 0.259 0.859 1.000 0.889 CB 1.501 10 residues pruned to eliminate duplicates Z: 33 23.128 2.138 0.457 0.505 0.969 0.656 CB 1.348 33 residues pruned to eliminate duplicates Z: 11 6.793 1.694 0.975 0.408 0.700 0.500 CB 1.010 Z: 11 15.692 1.881 0.536 0.852 0.900 0.700 CB 1.412 11 residues pruned to eliminate duplicates Z: 6 3.629 1.818 -0.203 0.621 1.000 0.800 CB 0.999 Z: 12 14.742 2.125 0.568 0.835 0.818 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 16 11.642 1.776 0.326 0.512 0.867 0.333 CB 1.456 16 residues pruned to eliminate duplicates Z: 8 9.045 2.079 0.343 0.562 0.857 0.714 CA 1.345 8 residues pruned to eliminate duplicates Z: 38 34.505 2.209 0.715 0.569 0.892 0.676 CA 1.570 38 residues pruned to eliminate duplicates Z: 10 4.170 1.534 0.705 0.178 0.667 0.222 CB 1.175 3 residues pruned to eliminate duplicates Z: 16 21.923 1.918 0.834 0.846 1.000 0.667 CB 1.195 16 residues pruned to eliminate duplicates Z: 11 10.321 1.754 0.431 0.849 1.000 0.800 CB 0.965 11 residues pruned to eliminate duplicates Z: 34 15.001 1.797 0.638 0.466 0.758 0.424 CB 1.212 22 residues pruned to eliminate duplicates Z: 8 22.352 2.377 0.830 0.851 0.857 0.714 CA 1.677 8 residues pruned to eliminate duplicates Z: 8 10.457 2.181 0.159 0.796 0.857 0.571 CB 1.408 8 residues pruned to eliminate duplicates Z: 12 12.515 1.977 0.611 0.412 0.909 0.636 CB 1.429 12 residues pruned to eliminate duplicates Z: 38 45.827 2.327 0.839 0.520 0.946 0.541 CB 1.826 38 residues pruned to eliminate duplicates Z: 13 14.327 2.011 0.341 0.633 0.917 0.750 CB 1.477 13 residues pruned to eliminate duplicates Z: 16 9.508 1.991 0.384 0.504 0.867 0.667 CB 1.024 16 residues pruned to eliminate duplicates Z: 14 8.284 1.964 0.450 0.583 0.769 0.692 CB 0.968 14 residues pruned to eliminate duplicates Z: 22 23.005 2.183 0.607 0.498 0.857 0.524 CA 1.673 22 residues pruned to eliminate duplicates Z: 38 27.767 2.245 0.562 0.527 0.919 0.676 CB 1.381 38 residues pruned to eliminate duplicates Z: 11 12.203 1.776 0.607 0.873 1.000 1.000 CB 0.985 11 residues pruned to eliminate duplicates Z: 11 22.960 2.211 0.891 0.872 0.900 0.600 CA 1.407 11 residues pruned to eliminate duplicates Z: 9 8.075 1.819 0.390 0.553 0.875 0.500 CA 1.226 9 residues pruned to eliminate duplicates Z: 16 26.676 2.117 0.529 0.753 1.000 0.733 CB 1.699 16 residues pruned to eliminate duplicates Z: 14 19.152 2.132 0.615 0.702 0.923 0.846 CB 1.390 14 residues pruned to eliminate duplicates Z: 39 31.270 2.099 0.795 0.595 0.842 0.605 CB 1.460 38 residues pruned to eliminate duplicates Z: 11 11.399 1.887 0.296 0.682 0.800 0.400 CB 1.559 11 residues pruned to eliminate duplicates Z: 6 4.994 1.629 0.352 0.626 1.000 0.800 N 0.901 Z: 10 13.645 1.777 0.489 0.858 0.889 0.667 CA 1.425 10 residues pruned to eliminate duplicates Z: 20 34.820 2.267 0.612 0.846 1.000 0.842 CA 1.624 20 residues pruned to eliminate duplicates Z: 11 13.113 1.645 0.429 0.854 1.000 0.700 CB 1.303 11 residues pruned to eliminate duplicates Z: 32 41.854 2.337 0.833 0.587 0.871 0.613 CB 1.853 32 residues pruned to eliminate duplicates Z: 78 42.744 2.198 0.607 0.480 0.896 0.597 CB 1.571 78 residues pruned to eliminate duplicates Z: 11 7.802 1.759 0.421 0.404 0.900 0.500 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 17.923 2.157 0.529 0.846 0.900 0.500 CA 1.419 12 residues pruned to eliminate duplicates Z: 30 17.429 1.974 0.594 0.381 0.862 0.414 CB 1.355 30 residues pruned to eliminate duplicates Z: 19 11.729 1.836 0.202 0.471 0.944 0.778 CB 1.366 13 residues pruned to eliminate duplicates Z: 13 16.152 2.013 0.494 0.789 1.000 0.750 CA 1.203 13 residues pruned to eliminate duplicates Z: 33 22.166 2.020 0.642 0.504 0.938 0.469 CB 1.255 42 residues pruned to eliminate duplicates Z: 6 8.833 1.851 0.253 0.830 1.000 0.400 CA 1.280 6 residues pruned to eliminate duplicates Z: 8 6.739 1.632 0.164 0.736 0.857 0.286 CB 1.265 8 residues pruned to eliminate duplicates Z: 19 20.207 2.090 0.558 0.635 1.000 0.722 CB 1.289 19 residues pruned to eliminate duplicates Z: 20 32.430 2.256 0.527 0.870 0.947 0.684 CB 1.664 20 residues pruned to eliminate duplicates Z: 23 20.695 2.076 0.494 0.509 0.955 0.682 CB 1.478 23 residues pruned to eliminate duplicates Z: 17 22.184 2.061 0.708 0.617 1.000 0.500 CA 1.410 17 residues pruned to eliminate duplicates Z: 13 24.875 2.290 0.593 0.775 0.917 0.833 CA 1.685 13 residues pruned to eliminate duplicates Z: 12 13.754 1.685 0.520 0.685 1.000 0.545 CA 1.365 12 residues pruned to eliminate duplicates Z: 13 21.599 2.089 0.633 0.847 1.000 0.750 CA 1.357 13 residues pruned to eliminate duplicates Z: 13 17.198 1.995 0.579 0.856 1.000 0.917 CA 1.162 13 residues pruned to eliminate duplicates Z: 43 29.878 2.210 0.448 0.546 0.976 0.619 CB 1.411 43 residues pruned to eliminate duplicates Z: 13 22.591 2.290 0.413 0.777 0.917 0.750 CB 1.722 13 residues pruned to eliminate duplicates Z: 10 9.002 1.734 0.352 0.570 0.889 0.778 O 1.345 8 residues pruned to eliminate duplicates Z: 6 3.847 1.520 0.217 0.459 0.800 0.400 O 1.212 Z: 14 10.992 2.164 0.707 0.558 0.846 0.769 CB 0.921 14 residues pruned to eliminate duplicates Z: 46 36.881 2.198 0.644 0.539 0.889 0.600 CA 1.646 46 residues pruned to eliminate duplicates Z: 19 11.805 2.003 0.699 0.481 0.778 0.500 CB 1.072 19 residues pruned to eliminate duplicates Z: 20 15.356 1.898 0.311 0.653 0.842 0.579 CB 1.458 20 residues pruned to eliminate duplicates Z: 10 10.447 1.841 0.417 0.697 0.889 0.667 CB 1.255 9 residues pruned to eliminate duplicates Z: 6 6.264 1.632 0.625 0.682 0.800 0.600 N 1.118 8 residues pruned to eliminate duplicates Z: 9 8.460 1.740 0.348 0.571 0.875 0.625 CB 1.361 9 residues pruned to eliminate duplicates Z: 14 7.624 1.583 0.659 0.576 0.923 0.923 CB 0.811 6 residues pruned to eliminate duplicates Z: 35 40.543 2.380 0.748 0.562 0.853 0.559 CA 1.846 35 residues pruned to eliminate duplicates Z: 32 13.510 1.745 0.413 0.437 0.806 0.516 CB 1.303 32 residues pruned to eliminate duplicates Z: 26 17.656 2.006 0.348 0.545 0.880 0.480 CB 1.421 26 residues pruned to eliminate duplicates 6 1.009 1.097 0.195 0.296 0.800 0.600 N 0.541 ? Z: 38 34.761 2.270 0.785 0.556 0.919 0.676 CB 1.454 42 residues pruned to eliminate duplicates Z: 7 4.433 1.792 0.474 0.384 0.833 0.667 CB 0.930 6 residues pruned to eliminate duplicates Z: 19 10.459 1.680 0.285 0.552 0.889 0.500 CB 1.221 19 residues pruned to eliminate duplicates Z: 8 13.667 1.947 0.439 0.872 1.000 0.714 CB 1.344 8 residues pruned to eliminate duplicates Z: 14 20.307 2.130 0.612 0.811 0.846 0.462 CB 1.479 14 residues pruned to eliminate duplicates Z: 13 18.715 2.055 0.676 0.802 1.000 0.750 CB 1.205 13 residues pruned to eliminate duplicates Z: 17 35.074 2.481 0.857 0.794 0.938 0.438 CB 1.569 17 residues pruned to eliminate duplicates Z: 44 27.561 2.139 0.515 0.566 0.930 0.698 CB 1.307 44 residues pruned to eliminate duplicates Z: 8 3.487 1.430 0.671 0.269 0.714 0.571 O 1.004 Z: 23 36.759 2.322 0.641 0.723 0.955 0.773 CA 1.761 23 residues pruned to eliminate duplicates Z: 40 50.339 2.379 0.816 0.739 0.923 0.641 CB 1.631 40 residues pruned to eliminate duplicates Z: 7 5.429 1.782 0.305 0.584 0.833 0.500 CA 1.055 Z: 23 20.003 2.055 0.417 0.532 1.000 0.773 CB 1.419 23 residues pruned to eliminate duplicates Z: 7 5.692 1.386 0.492 0.758 1.000 0.833 CB 0.893 7 residues pruned to eliminate duplicates Z: 7 9.097 1.909 0.085 0.678 1.000 0.500 CB 1.522 7 residues pruned to eliminate duplicates Z: 6 5.977 1.778 0.662 0.832 0.800 0.600 CB 0.849 6 residues pruned to eliminate duplicates Z: 13 16.392 1.957 0.501 0.691 0.917 0.500 CB 1.475 13 residues pruned to eliminate duplicates Z: 14 6.967 1.796 0.232 0.458 0.846 0.462 CB 1.077 14 residues pruned to eliminate duplicates Z: 13 18.386 2.092 0.716 0.782 0.917 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 21 26.696 2.175 0.598 0.626 1.000 0.700 CB 1.526 22 residues pruned to eliminate duplicates Z: 10 6.727 1.660 0.376 0.311 0.889 0.333 CB 1.362 Z: 10 18.150 2.086 0.430 0.802 1.000 0.667 CA 1.558 10 residues pruned to eliminate duplicates Z: 19 14.995 2.047 0.574 0.471 0.778 0.389 CB 1.452 19 residues pruned to eliminate duplicates Z: 6 2.583 1.276 0.449 0.429 0.800 0.400 CB 0.840 Z: 6 4.762 1.602 -0.015 0.851 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 6 4.394 1.816 0.182 0.641 1.000 0.800 CB 0.802 Z: 7 11.467 1.709 0.683 0.782 0.833 0.333 C 1.523 Z: 13 15.552 1.921 0.664 0.616 0.917 0.667 CB 1.373 13 residues pruned to eliminate duplicates Z: 13 14.448 2.039 0.683 0.710 0.750 0.500 CB 1.339 13 residues pruned to eliminate duplicates Z: 21 14.473 1.912 0.651 0.575 0.850 0.550 CB 1.122 21 residues pruned to eliminate duplicates Z: 10 4.681 1.874 0.022 0.434 0.667 0.333 CB 1.308 10 residues pruned to eliminate duplicates Z: 19 15.999 1.898 0.606 0.655 0.944 0.889 CB 1.134 29 residues pruned to eliminate duplicates Z: 8 9.069 1.780 0.319 0.573 1.000 0.429 N 1.361 7 residues pruned to eliminate duplicates Z: 6 7.835 1.928 0.123 0.802 1.000 0.800 CB 1.243 6 residues pruned to eliminate duplicates 6 1.018 1.310 0.644 0.385 0.800 0.400 CB 0.299 ? Z: 8 2.503 1.461 0.078 0.484 1.000 0.714 CB 0.611 Z: 11 8.860 1.659 0.812 0.453 0.900 0.600 CB 1.086 11 residues pruned to eliminate duplicates Z: 14 14.490 1.892 0.405 0.659 1.000 0.615 CB 1.304 14 residues pruned to eliminate duplicates Z: 7 2.211 1.596 -0.382 0.556 0.833 0.667 CB 1.039 Z: 9 5.166 1.724 0.355 0.400 0.625 0.375 CB 1.390 Z: 31 29.354 2.248 0.710 0.516 0.867 0.500 CB 1.583 31 residues pruned to eliminate duplicates Z: 10 8.821 1.685 0.965 0.367 0.778 0.667 CB 1.318 Z: 7 5.338 1.461 0.933 0.427 1.000 0.667 C 0.833 Z: 9 7.619 1.750 0.586 0.484 0.750 0.500 CA 1.316 9 residues pruned to eliminate duplicates Z: 22 10.630 1.960 0.562 0.493 0.667 0.381 CB 1.144 22 residues pruned to eliminate duplicates Z: 8 6.963 1.884 0.825 0.594 0.857 0.857 CB 0.816 8 residues pruned to eliminate duplicates Z: 37 43.048 2.356 0.848 0.719 0.861 0.667 CB 1.570 37 residues pruned to eliminate duplicates Z: 45 42.167 2.266 0.602 0.618 0.909 0.568 CB 1.723 45 residues pruned to eliminate duplicates Z: 11 9.674 1.831 0.870 0.766 0.800 0.400 CB 0.882 11 residues pruned to eliminate duplicates Z: 10 12.506 1.924 0.535 0.740 0.889 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 6 7.432 1.607 0.272 0.750 1.000 0.800 CA 1.300 6 residues pruned to eliminate duplicates Z: 6 6.488 1.886 0.652 0.566 0.800 0.800 CB 1.092 6 residues pruned to eliminate duplicates Z: 10 21.333 2.408 0.367 0.893 1.000 0.556 CB 1.551 10 residues pruned to eliminate duplicates Z: 6 2.074 1.572 0.343 0.288 0.600 0.400 CB 0.929 Z: 6 3.118 1.323 0.762 0.361 0.800 0.600 CB 0.869 Z: 16 13.711 1.854 0.704 0.536 0.867 0.667 CB 1.249 16 residues pruned to eliminate duplicates Z: 45 46.464 2.321 0.749 0.584 0.909 0.523 CB 1.752 45 residues pruned to eliminate duplicates Z: 11 16.311 1.856 0.667 0.905 1.000 0.800 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 3.441 1.217 0.850 0.532 1.000 0.400 N 0.663 Z: 12 21.452 2.242 0.488 0.757 0.909 0.455 CB 1.697 15 residues pruned to eliminate duplicates Z: 21 7.049 1.854 0.307 0.458 0.750 0.500 CB 0.905 21 residues pruned to eliminate duplicates Z: 8 8.869 1.781 0.475 0.659 0.857 0.714 CA 1.284 8 residues pruned to eliminate duplicates Z: 22 14.611 1.890 0.543 0.581 0.952 0.714 CB 1.061 22 residues pruned to eliminate duplicates Z: 32 20.717 2.097 0.414 0.509 0.903 0.645 CB 1.376 32 residues pruned to eliminate duplicates Z: 6 6.200 1.640 0.839 0.642 0.800 0.600 CB 1.006 6 residues pruned to eliminate duplicates Z: 17 27.232 2.354 0.513 0.537 0.938 0.562 CA 1.968 17 residues pruned to eliminate duplicates Z: 12 9.665 1.841 0.704 0.482 0.818 0.545 CB 1.156 12 residues pruned to eliminate duplicates Z: 30 32.955 2.234 0.914 0.501 0.828 0.483 CA 1.728 30 residues pruned to eliminate duplicates Z: 10 8.834 1.617 0.271 0.825 0.889 0.778 CB 1.216 10 residues pruned to eliminate duplicates Z: 7 5.660 1.608 0.144 0.459 1.000 0.833 N 1.310 Z: 7 4.767 1.486 0.484 0.398 1.000 0.667 CA 0.984 Z: 24 22.781 2.102 0.549 0.606 0.870 0.696 CB 1.517 24 residues pruned to eliminate duplicates Z: 15 27.436 2.312 0.761 0.575 1.000 0.643 CA 1.675 22 residues pruned to eliminate duplicates Z: 11 8.643 1.904 0.012 0.468 1.000 0.600 CB 1.465 11 residues pruned to eliminate duplicates Z: 6 3.635 1.702 -0.100 0.614 1.000 0.800 CB 0.953 6 residues pruned to eliminate duplicates Z: 7 7.934 1.993 0.616 0.551 1.000 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 44 35.921 2.208 0.752 0.480 0.860 0.558 CB 1.679 44 residues pruned to eliminate duplicates Z: 16 11.507 1.983 0.533 0.500 0.933 0.667 CB 1.047 16 residues pruned to eliminate duplicates Z: 10 15.379 1.900 0.755 0.885 1.000 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 11 7.928 1.633 0.327 0.776 0.800 0.700 CB 1.134 11 residues pruned to eliminate duplicates Z: 34 27.914 2.116 0.665 0.493 0.970 0.636 CB 1.433 34 residues pruned to eliminate duplicates Z: 8 9.890 1.874 0.599 0.752 0.857 0.857 CB 1.162 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 12.685 2.084 0.353 0.704 0.857 0.714 CA 1.648 9 residues pruned to eliminate duplicates Z: 6 4.097 1.859 0.452 0.280 0.800 0.600 CA 1.088 6 residues pruned to eliminate duplicates Z: 9 8.621 1.950 0.430 0.627 0.750 0.625 CB 1.293 9 residues pruned to eliminate duplicates Z: 9 9.305 1.963 0.457 0.631 0.750 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 10 8.959 1.709 0.577 0.631 0.889 0.556 CB 1.102 10 residues pruned to eliminate duplicates Z: 12 8.799 1.907 0.548 0.552 0.909 0.455 CB 0.940 12 residues pruned to eliminate duplicates Z: 14 8.023 1.861 0.658 0.525 0.846 0.385 CB 0.831 14 residues pruned to eliminate duplicates Z: 32 15.092 1.952 0.498 0.521 0.871 0.516 CB 1.042 32 residues pruned to eliminate duplicates Z: 31 16.277 1.996 0.380 0.493 0.900 0.600 CB 1.208 31 residues pruned to eliminate duplicates Z: 22 9.203 1.988 0.247 0.341 0.762 0.571 CB 1.263 22 residues pruned to eliminate duplicates Z: 30 17.710 1.998 0.354 0.508 0.931 0.724 CB 1.295 30 residues pruned to eliminate duplicates Z: 23 11.814 1.955 0.401 0.323 0.818 0.545 CB 1.366 23 residues pruned to eliminate duplicates Z: 19 9.397 1.979 0.228 0.307 0.833 0.500 CB 1.355 19 residues pruned to eliminate duplicates Z: 30 18.280 1.980 0.518 0.474 0.931 0.655 CB 1.246 30 residues pruned to eliminate duplicates Z: 26 16.391 1.993 0.478 0.482 0.880 0.480 CB 1.288 26 residues pruned to eliminate duplicates Z: 18 11.784 1.964 0.392 0.312 0.941 0.471 CB 1.368 18 residues pruned to eliminate duplicates Z: 31 16.993 1.981 0.385 0.489 0.933 0.567 CB 1.226 31 residues pruned to eliminate duplicates Z: 21 10.163 1.833 0.391 0.318 0.900 0.400 CB 1.210 21 residues pruned to eliminate duplicates Z: 30 18.231 1.976 0.558 0.502 0.931 0.690 CB 1.179 30 residues pruned to eliminate duplicates Z: 28 19.901 1.951 0.612 0.514 0.926 0.630 CB 1.297 28 residues pruned to eliminate duplicates Z: 7 3.736 1.387 0.503 0.440 1.000 0.500 CB 0.778 7 residues pruned to eliminate duplicates Z: 23 14.634 1.871 0.822 0.472 0.909 0.409 CB 1.036 23 residues pruned to eliminate duplicates Z: 23 13.930 1.909 0.679 0.479 0.864 0.455 CB 1.096 23 residues pruned to eliminate duplicates Z: 21 17.390 1.960 0.617 0.555 1.000 0.600 CB 1.162 21 residues pruned to eliminate duplicates Z: 28 14.511 1.911 0.588 0.456 0.889 0.593 CB 1.083 28 residues pruned to eliminate duplicates Z: 27 16.374 2.006 0.399 0.463 0.923 0.577 CB 1.287 27 residues pruned to eliminate duplicates Z: 27 14.708 2.008 0.221 0.451 0.923 0.615 CB 1.339 27 residues pruned to eliminate duplicates Z: 27 17.533 2.011 0.489 0.465 0.923 0.577 CB 1.290 27 residues pruned to eliminate duplicates Z: 22 17.230 1.939 0.607 0.541 0.952 0.571 CB 1.218 22 residues pruned to eliminate duplicates Z: 28 17.347 1.970 0.493 0.467 0.889 0.444 CB 1.320 28 residues pruned to eliminate duplicates Z: 22 17.857 1.938 0.682 0.545 0.952 0.667 CB 1.201 22 residues pruned to eliminate duplicates Z: 20 17.486 1.970 0.749 0.555 0.842 0.579 CB 1.311 21 residues pruned to eliminate duplicates Z: 9 5.754 1.746 0.394 0.594 0.750 0.375 CB 1.019 9 residues pruned to eliminate duplicates Z: 9 4.420 1.702 0.427 0.477 0.625 0.250 CB 1.054 9 residues pruned to eliminate duplicates Z: 14 8.559 1.935 0.530 0.484 0.846 0.462 CB 0.963 14 residues pruned to eliminate duplicates Z: 8 9.466 1.747 0.352 0.690 1.000 0.571 CB 1.273 6 residues pruned to eliminate duplicates Z: 7 6.167 1.654 0.198 0.694 0.833 0.667 CA 1.278 7 residues pruned to eliminate duplicates Z: 15 12.487 1.983 0.548 0.621 0.857 0.643 CB 1.131 15 residues pruned to eliminate duplicates Z: 49 52.178 2.372 0.767 0.682 0.938 0.604 CB 1.622 49 residues pruned to eliminate duplicates Z: 48 56.045 2.401 0.862 0.694 0.936 0.596 CB 1.635 49 residues pruned to eliminate duplicates Z: 10 17.801 2.162 0.267 0.790 1.000 0.444 CB 1.679 10 residues pruned to eliminate duplicates Z: 48 50.536 2.380 0.716 0.679 0.915 0.596 CB 1.674 48 residues pruned to eliminate duplicates Z: 50 53.878 2.358 0.828 0.661 0.939 0.612 CB 1.639 50 residues pruned to eliminate duplicates Z: 11 13.066 1.993 0.248 0.760 0.900 0.600 CB 1.464 11 residues pruned to eliminate duplicates Z: 48 54.409 2.411 0.776 0.704 0.957 0.723 CB 1.608 48 residues pruned to eliminate duplicates Z: 48 54.997 2.412 0.830 0.691 0.915 0.638 CB 1.669 48 residues pruned to eliminate duplicates Z: 48 55.111 2.385 0.885 0.680 0.936 0.553 CB 1.618 48 residues pruned to eliminate duplicates Z: 48 57.854 2.390 0.800 0.702 0.979 0.617 CB 1.667 48 residues pruned to eliminate duplicates Z: 40 56.448 2.429 0.957 0.712 0.949 0.641 CB 1.654 40 residues pruned to eliminate duplicates Z: 49 56.045 2.395 0.849 0.697 0.917 0.667 CB 1.665 49 residues pruned to eliminate duplicates Z: 49 53.786 2.386 0.824 0.684 0.917 0.646 CB 1.643 49 residues pruned to eliminate duplicates Z: 43 49.146 2.373 0.899 0.649 0.881 0.548 CB 1.662 43 residues pruned to eliminate duplicates Z: 47 56.864 2.428 0.813 0.697 0.935 0.717 CB 1.703 47 residues pruned to eliminate duplicates Z: 48 59.483 2.409 0.888 0.706 0.936 0.596 CB 1.689 48 residues pruned to eliminate duplicates Z: 48 59.423 2.407 0.888 0.698 0.936 0.660 CB 1.701 48 residues pruned to eliminate duplicates Z: 48 51.803 2.379 0.637 0.695 1.000 0.511 CB 1.624 48 residues pruned to eliminate duplicates Z: 49 52.757 2.368 0.811 0.668 0.938 0.625 CB 1.621 49 residues pruned to eliminate duplicates Z: 41 50.537 2.406 0.808 0.695 0.975 0.575 CB 1.576 41 residues pruned to eliminate duplicates Z: 48 57.354 2.409 0.787 0.694 0.979 0.660 CB 1.664 48 residues pruned to eliminate duplicates Z: 50 53.159 2.366 0.791 0.663 0.939 0.531 CB 1.642 50 residues pruned to eliminate duplicates Z: 48 58.888 2.407 0.913 0.696 0.936 0.596 CB 1.665 48 residues pruned to eliminate duplicates Z: 48 62.566 2.405 0.920 0.702 0.957 0.532 CB 1.717 48 residues pruned to eliminate duplicates Z: 19 33.550 2.371 0.741 0.792 0.944 0.556 CB 1.570 19 residues pruned to eliminate duplicates Z: 49 51.325 2.372 0.802 0.665 0.917 0.583 CB 1.623 49 residues pruned to eliminate duplicates Z: 48 49.840 2.346 0.837 0.679 0.894 0.532 CB 1.601 48 residues pruned to eliminate duplicates Z: 47 62.716 2.437 0.990 0.706 0.957 0.543 CB 1.653 47 residues pruned to eliminate duplicates Z: 39 53.173 2.448 0.971 0.715 0.895 0.553 CB 1.644 39 residues pruned to eliminate duplicates Z: 49 56.239 2.375 0.875 0.697 0.938 0.625 CB 1.624 49 residues pruned to eliminate duplicates Z: 19 29.962 2.211 0.787 0.838 0.944 0.444 CB 1.414 19 residues pruned to eliminate duplicates Z: 48 62.328 2.413 0.947 0.714 0.957 0.638 CB 1.665 48 residues pruned to eliminate duplicates Z: 47 55.771 2.397 0.789 0.698 0.957 0.565 CB 1.672 47 residues pruned to eliminate duplicates Z: 48 52.386 2.347 0.865 0.683 0.936 0.447 CB 1.576 48 residues pruned to eliminate duplicates Z: 47 62.855 2.435 0.967 0.700 0.957 0.630 CB 1.686 47 residues pruned to eliminate duplicates Z: 48 56.310 2.410 0.871 0.687 0.936 0.511 CB 1.639 48 residues pruned to eliminate duplicates Z: 48 57.820 2.411 0.897 0.698 0.936 0.574 CB 1.645 48 residues pruned to eliminate duplicates Z: 49 57.017 2.372 0.970 0.659 0.938 0.458 CB 1.621 49 residues pruned to eliminate duplicates Z: 47 59.579 2.423 0.971 0.706 0.913 0.565 CB 1.671 47 residues pruned to eliminate duplicates Z: 48 59.763 2.405 0.926 0.702 0.936 0.638 CB 1.672 48 residues pruned to eliminate duplicates Z: 47 60.979 2.438 0.880 0.712 0.957 0.630 CB 1.692 47 residues pruned to eliminate duplicates Z: 49 56.450 2.338 0.949 0.671 0.938 0.542 CB 1.628 49 residues pruned to eliminate duplicates Z: 49 53.159 2.390 0.848 0.671 0.896 0.583 CB 1.657 49 residues pruned to eliminate duplicates Z: 40 53.058 2.415 0.906 0.709 0.923 0.667 CB 1.654 40 residues pruned to eliminate duplicates Z: 48 55.243 2.413 0.901 0.681 0.872 0.596 CB 1.705 48 residues pruned to eliminate duplicates Z: 28 27.077 2.212 0.624 0.525 0.963 0.741 CB 1.470 28 residues pruned to eliminate duplicates Z: 27 29.956 2.286 0.730 0.546 0.923 0.692 CB 1.540 27 residues pruned to eliminate duplicates Z: 36 31.054 2.225 0.659 0.521 0.971 0.543 CB 1.434 36 residues pruned to eliminate duplicates Z: 36 33.289 2.296 0.765 0.495 0.886 0.657 CB 1.575 36 residues pruned to eliminate duplicates Z: 39 34.456 2.273 0.805 0.530 0.895 0.658 CB 1.478 39 residues pruned to eliminate duplicates Z: 27 26.501 2.249 0.750 0.521 0.846 0.654 CB 1.529 27 residues pruned to eliminate duplicates Z: 27 31.770 2.286 0.605 0.548 1.000 0.692 CB 1.620 28 residues pruned to eliminate duplicates Z: 13 26.077 2.227 0.822 0.819 0.917 0.750 CB 1.534 13 residues pruned to eliminate duplicates Z: 26 31.294 2.292 0.747 0.587 0.960 0.760 CB 1.497 26 residues pruned to eliminate duplicates Z: 42 31.901 2.243 0.618 0.556 0.951 0.780 CB 1.366 41 residues pruned to eliminate duplicates Z: 14 26.767 2.341 0.678 0.692 1.000 0.769 CB 1.586 15 residues pruned to eliminate duplicates Z: 16 26.200 2.330 0.644 0.755 0.933 0.867 CB 1.507 16 residues pruned to eliminate duplicates Z: 39 30.542 2.264 0.547 0.506 0.947 0.632 CB 1.485 39 residues pruned to eliminate duplicates Z: 27 21.832 2.205 0.531 0.509 0.962 0.654 CB 1.307 27 residues pruned to eliminate duplicates Z: 33 28.109 2.283 0.613 0.500 0.875 0.562 CB 1.543 33 residues pruned to eliminate duplicates Z: 44 27.235 2.179 0.500 0.493 0.977 0.558 CB 1.310 44 residues pruned to eliminate duplicates Z: 40 32.595 2.260 0.642 0.528 0.949 0.615 CB 1.441 40 residues pruned to eliminate duplicates Z: 41 30.430 2.221 0.598 0.497 0.925 0.600 CB 1.470 41 residues pruned to eliminate duplicates Z: 20 20.516 2.260 0.961 0.300 0.895 0.526 CB 1.483 20 residues pruned to eliminate duplicates Z: 41 29.888 2.217 0.633 0.527 0.925 0.800 CB 1.374 41 residues pruned to eliminate duplicates Z: 29 32.047 2.270 0.826 0.503 0.893 0.643 CB 1.633 29 residues pruned to eliminate duplicates Z: 29 23.324 2.237 0.523 0.466 0.857 0.571 CB 1.562 29 residues pruned to eliminate duplicates Z: 10 7.616 2.158 0.941 0.241 0.556 0.333 CB 1.473 10 residues pruned to eliminate duplicates Z: 9 14.536 2.140 0.549 0.710 0.875 0.375 CB 1.464 9 residues pruned to eliminate duplicates Z: 19 12.759 1.882 0.584 0.568 0.722 0.389 CB 1.308 19 residues pruned to eliminate duplicates Z: 9 13.336 2.072 0.507 0.658 0.875 0.375 CA 1.490 9 residues pruned to eliminate duplicates Z: 10 11.943 2.045 0.714 0.618 0.889 0.444 CB 1.143 10 residues pruned to eliminate duplicates Z: 18 12.696 1.982 0.685 0.389 0.765 0.412 CB 1.355 18 residues pruned to eliminate duplicates Z: 18 16.974 2.170 0.599 0.406 0.824 0.471 CB 1.590 18 residues pruned to eliminate duplicates Z: 21 20.598 2.174 0.643 0.482 0.900 0.450 CB 1.459 21 residues pruned to eliminate duplicates Z: 37 21.372 1.955 0.545 0.383 0.944 0.389 CB 1.414 37 residues pruned to eliminate duplicates Z: 30 19.682 2.072 0.577 0.384 0.828 0.517 CB 1.529 30 residues pruned to eliminate duplicates Z: 30 17.239 2.038 0.491 0.310 0.897 0.379 CB 1.451 30 residues pruned to eliminate duplicates Z: 30 23.509 2.075 0.679 0.410 0.931 0.517 CB 1.479 30 residues pruned to eliminate duplicates Z: 34 23.528 1.982 0.814 0.427 0.879 0.485 CB 1.399 34 residues pruned to eliminate duplicates Z: 23 20.893 2.165 0.726 0.383 0.909 0.409 CB 1.485 23 residues pruned to eliminate duplicates Z: 22 23.426 2.161 0.629 0.495 0.905 0.429 CB 1.614 22 residues pruned to eliminate duplicates Z: 19 16.850 2.232 0.591 0.426 0.722 0.278 CB 1.672 19 residues pruned to eliminate duplicates Z: 52 41.783 2.269 0.715 0.506 0.863 0.431 CB 1.733 52 residues pruned to eliminate duplicates Z: 71 46.808 2.250 0.749 0.488 0.857 0.457 CB 1.679 71 residues pruned to eliminate duplicates Z: 20 18.814 2.259 0.471 0.435 0.842 0.368 CB 1.648 20 residues pruned to eliminate duplicates Z: 46 39.547 2.361 0.681 0.504 0.822 0.422 CB 1.799 46 residues pruned to eliminate duplicates Z: 40 39.770 2.364 0.607 0.554 0.923 0.410 CB 1.723 40 residues pruned to eliminate duplicates Z: 80 32.787 2.061 0.505 0.442 0.823 0.532 CB 1.536 80 residues pruned to eliminate duplicates Z: 45 48.439 2.335 0.773 0.589 0.886 0.523 CB 1.827 45 residues pruned to eliminate duplicates Z: 49 37.655 2.245 0.687 0.491 0.812 0.458 CB 1.783 49 residues pruned to eliminate duplicates Z: 45 45.182 2.385 0.818 0.536 0.841 0.432 CB 1.803 45 residues pruned to eliminate duplicates Z: 43 36.826 2.348 0.739 0.488 0.762 0.548 CB 1.850 43 residues pruned to eliminate duplicates Z: 15 16.800 2.245 0.785 0.297 0.857 0.571 CA 1.641 15 residues pruned to eliminate duplicates Z: 32 28.079 2.258 0.717 0.471 0.806 0.548 CA 1.662 32 residues pruned to eliminate duplicates Z: 34 44.711 2.283 0.927 0.552 0.879 0.515 CA 1.914 34 residues pruned to eliminate duplicates Z: 38 46.568 2.351 0.845 0.608 0.892 0.486 CA 1.786 38 residues pruned to eliminate duplicates Z: 22 25.567 2.265 0.712 0.488 0.905 0.476 CB 1.610 22 residues pruned to eliminate duplicates Z: 45 45.206 2.331 0.771 0.537 0.841 0.545 CB 1.893 45 residues pruned to eliminate duplicates Z: 46 42.143 2.325 0.666 0.564 0.800 0.511 CB 1.906 46 residues pruned to eliminate duplicates Z: 25 40.400 2.445 0.905 0.621 0.833 0.583 CB 1.896 25 residues pruned to eliminate duplicates Z: 41 34.822 2.144 0.762 0.551 0.850 0.550 CB 1.631 41 residues pruned to eliminate duplicates Z: 24 19.001 2.265 0.761 0.345 0.739 0.565 CB 1.590 24 residues pruned to eliminate duplicates Z: 44 49.582 2.362 0.890 0.537 0.907 0.395 CB 1.800 44 residues pruned to eliminate duplicates Z: 28 26.001 2.287 0.522 0.492 0.815 0.667 CB 1.778 28 residues pruned to eliminate duplicates Z: 45 45.495 2.359 0.668 0.590 0.864 0.545 CA 1.852 45 residues pruned to eliminate duplicates Z: 17 20.714 2.338 0.197 0.548 0.938 0.750 CA 1.883 17 residues pruned to eliminate duplicates Z: 57 39.389 2.225 0.627 0.565 0.839 0.536 CB 1.627 57 residues pruned to eliminate duplicates Z: 25 26.032 2.255 0.584 0.480 0.917 0.750 CA 1.656 25 residues pruned to eliminate duplicates Z: 38 47.107 2.326 0.703 0.623 0.919 0.703 CB 1.896 38 residues pruned to eliminate duplicates Z: 26 34.494 2.359 0.595 0.566 0.960 0.560 CB 1.792 26 residues pruned to eliminate duplicates Z: 24 19.014 2.149 0.446 0.431 0.826 0.522 CB 1.659 24 residues pruned to eliminate duplicates Z: 38 46.666 2.368 0.681 0.579 0.946 0.676 CA 1.889 38 residues pruned to eliminate duplicates Z: 32 26.329 2.194 0.712 0.440 0.806 0.516 CB 1.660 32 residues pruned to eliminate duplicates Z: 26 30.916 2.302 0.605 0.545 0.880 0.600 CA 1.819 26 residues pruned to eliminate duplicates Z: 19 30.795 2.391 0.677 0.558 0.889 0.556 CB 1.926 19 residues pruned to eliminate duplicates Z: 27 37.902 2.353 0.721 0.566 0.923 0.423 CB 1.866 27 residues pruned to eliminate duplicates Z: 28 28.018 2.285 0.608 0.460 0.889 0.556 CA 1.720 28 residues pruned to eliminate duplicates Z: 44 53.253 2.365 0.829 0.622 0.907 0.558 CB 1.846 44 residues pruned to eliminate duplicates Z: 26 30.508 2.301 0.568 0.493 0.880 0.680 CA 1.936 26 residues pruned to eliminate duplicates Z: 30 25.214 2.234 0.512 0.449 0.828 0.586 CB 1.765 30 residues pruned to eliminate duplicates Z: 63 45.076 2.296 0.660 0.491 0.871 0.516 CB 1.740 71 residues pruned to eliminate duplicates Z: 44 52.006 2.344 0.880 0.543 0.907 0.512 CB 1.903 44 residues pruned to eliminate duplicates Z: 44 39.419 2.216 0.632 0.564 0.884 0.535 CA 1.767 44 residues pruned to eliminate duplicates Z: 16 25.086 2.032 1.009 0.516 0.933 0.400 CB 1.673 14 residues pruned to eliminate duplicates Z: 15 16.525 2.005 0.523 0.562 0.929 0.500 CB 1.467 15 residues pruned to eliminate duplicates Z: 18 17.840 2.061 0.509 0.509 0.941 0.412 CB 1.466 18 residues pruned to eliminate duplicates Z: 47 47.900 2.263 0.671 0.602 0.978 0.543 CA 1.732 46 residues pruned to eliminate duplicates Z: 14 20.325 2.038 0.590 0.807 0.923 0.538 CB 1.442 14 residues pruned to eliminate duplicates Z: 47 42.451 2.245 0.652 0.599 0.935 0.696 CA 1.644 47 residues pruned to eliminate duplicates Z: 34 32.870 2.294 0.535 0.554 0.879 0.697 CB 1.754 34 residues pruned to eliminate duplicates Z: 44 43.090 2.231 0.762 0.576 0.907 0.558 CA 1.712 44 residues pruned to eliminate duplicates Z: 38 35.900 2.262 0.571 0.548 0.892 0.595 CB 1.776 38 residues pruned to eliminate duplicates Z: 43 42.783 2.268 0.747 0.573 0.929 0.571 CB 1.673 43 residues pruned to eliminate duplicates Z: 44 41.720 2.276 0.580 0.567 0.930 0.651 CB 1.783 44 residues pruned to eliminate duplicates Z: 46 43.419 2.247 0.745 0.567 0.889 0.533 CA 1.742 46 residues pruned to eliminate duplicates Z: 39 35.386 2.245 0.582 0.541 0.895 0.553 CB 1.735 39 residues pruned to eliminate duplicates Z: 59 39.495 2.107 0.614 0.570 0.862 0.569 CB 1.654 106 residues pruned to eliminate duplicates Z: 47 42.254 2.203 0.736 0.542 0.913 0.522 CB 1.712 Z: 9 19.649 2.261 0.543 0.888 0.875 0.625 CA 1.639 9 residues pruned to eliminate duplicates Z: 43 42.505 2.269 0.758 0.555 0.905 0.548 CA 1.722 44 residues pruned to eliminate duplicates Z: 46 49.457 2.267 0.761 0.610 0.978 0.578 CA 1.701 46 residues pruned to eliminate duplicates Z: 25 30.061 2.306 0.543 0.557 0.958 0.625 CB 1.703 25 residues pruned to eliminate duplicates Z: 47 47.805 2.261 0.834 0.560 0.935 0.587 CB 1.716 46 residues pruned to eliminate duplicates Z: 22 33.137 2.341 0.833 0.749 0.810 0.524 CA 1.666 22 residues pruned to eliminate duplicates Z: 37 40.957 2.293 0.661 0.585 0.944 0.583 CA 1.748 37 residues pruned to eliminate duplicates Z: 42 33.937 2.214 0.473 0.519 0.902 0.585 CB 1.767 42 residues pruned to eliminate duplicates Z: 44 43.997 2.287 0.710 0.575 0.907 0.628 CA 1.761 45 residues pruned to eliminate duplicates Z: 45 45.921 2.278 0.675 0.621 0.955 0.636 CA 1.696 45 residues pruned to eliminate duplicates Z: 46 47.448 2.279 0.747 0.616 0.933 0.644 CA 1.706 46 residues pruned to eliminate duplicates Z: 40 32.082 2.139 0.692 0.498 0.897 0.590 CB 1.585 40 residues pruned to eliminate duplicates Z: 26 31.190 2.309 0.633 0.618 0.920 0.760 CA 1.609 26 residues pruned to eliminate duplicates Z: 24 26.113 2.044 0.663 0.563 0.913 0.609 CB 1.650 26 residues pruned to eliminate duplicates Z: 15 24.275 2.180 0.665 0.684 0.857 0.500 CA 1.762 15 residues pruned to eliminate duplicates Z: 43 43.603 2.291 0.753 0.558 0.929 0.690 CA 1.705 43 residues pruned to eliminate duplicates Z: 34 37.598 2.269 0.778 0.546 0.939 0.606 CB 1.652 34 residues pruned to eliminate duplicates Z: 45 33.762 2.210 0.623 0.521 0.886 0.591 CA 1.569 45 residues pruned to eliminate duplicates Z: 38 35.586 2.241 0.618 0.579 0.919 0.622 CA 1.627 38 residues pruned to eliminate duplicates Z: 44 43.564 2.308 0.632 0.589 0.953 0.605 CA 1.699 44 residues pruned to eliminate duplicates Z: 47 36.770 2.194 0.582 0.539 0.935 0.522 CA 1.608 47 residues pruned to eliminate duplicates Z: 27 32.160 2.238 0.811 0.582 0.846 0.615 CA 1.699 27 residues pruned to eliminate duplicates Z: 28 26.651 2.234 0.624 0.500 0.889 0.407 CB 1.591 28 residues pruned to eliminate duplicates Z: 27 27.209 2.268 0.750 0.493 0.923 0.500 CB 1.467 27 residues pruned to eliminate duplicates Z: 16 13.103 2.074 0.528 0.534 0.867 0.467 CB 1.191 16 residues pruned to eliminate duplicates Z: 10 10.455 2.114 0.389 0.591 1.000 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 14 7.372 1.921 0.403 0.333 0.923 0.538 CB 0.988 14 residues pruned to eliminate duplicates Z: 17 11.020 2.046 0.522 0.463 0.875 0.625 CB 1.050 17 residues pruned to eliminate duplicates Z: 9 5.597 2.188 0.355 0.580 0.875 0.750 CB 0.706 9 residues pruned to eliminate duplicates Z: 28 16.053 2.131 0.487 0.536 0.852 0.704 CB 1.105 28 residues pruned to eliminate duplicates Z: 40 29.049 2.222 0.614 0.511 0.897 0.590 CB 1.430 40 residues pruned to eliminate duplicates Z: 41 23.499 2.167 0.601 0.456 0.875 0.650 CB 1.280 41 residues pruned to eliminate duplicates Z: 33 25.015 2.040 0.749 0.525 0.938 0.500 CB 1.290 40 residues pruned to eliminate duplicates Z: 10 14.986 1.815 0.794 0.619 0.889 0.333 CA 1.542 10 residues pruned to eliminate duplicates Z: 33 24.712 2.044 0.694 0.530 0.938 0.500 CB 1.307 33 residues pruned to eliminate duplicates Z: 41 20.942 1.972 0.618 0.476 0.875 0.500 CB 1.215 50 residues pruned to eliminate duplicates Z: 7 16.220 1.852 0.655 0.896 1.000 0.667 O 1.547 7 residues pruned to eliminate duplicates Z: 34 24.043 2.027 0.641 0.517 0.939 0.455 CB 1.318 34 residues pruned to eliminate duplicates Z: 33 23.339 2.049 0.670 0.545 0.938 0.531 CB 1.230 33 residues pruned to eliminate duplicates Z: 35 20.801 2.007 0.603 0.507 0.882 0.412 CB 1.248 35 residues pruned to eliminate duplicates Z: 33 22.834 2.059 0.562 0.522 0.938 0.469 CB 1.309 33 residues pruned to eliminate duplicates Z: 33 25.392 2.053 0.687 0.529 0.969 0.562 CB 1.300 33 residues pruned to eliminate duplicates Z: 24 18.537 1.986 0.783 0.484 0.870 0.522 CB 1.275 24 residues pruned to eliminate duplicates Z: 37 20.858 2.014 0.677 0.484 0.861 0.472 CB 1.214 37 residues pruned to eliminate duplicates Z: 22 22.209 2.043 0.825 0.512 0.952 0.476 CB 1.349 22 residues pruned to eliminate duplicates Z: 40 23.942 2.001 0.634 0.547 0.923 0.590 CB 1.212 40 residues pruned to eliminate duplicates Z: 6 5.513 1.539 1.201 0.387 0.800 0.600 CA 1.025 6 residues pruned to eliminate duplicates Z: 24 16.566 2.002 0.628 0.466 0.783 0.565 CB 1.401 24 residues pruned to eliminate duplicates Z: 20 22.122 2.066 0.613 0.587 0.947 0.579 CB 1.479 20 residues pruned to eliminate duplicates Z: 56 30.396 2.024 0.693 0.478 0.873 0.418 CB 1.401 56 residues pruned to eliminate duplicates Z: 22 20.710 2.044 0.827 0.518 0.905 0.429 CB 1.314 22 residues pruned to eliminate duplicates Z: 33 22.663 2.019 0.735 0.479 0.906 0.375 CB 1.289 33 residues pruned to eliminate duplicates Z: 55 29.234 1.987 0.698 0.471 0.907 0.444 CB 1.338 55 residues pruned to eliminate duplicates Z: 31 24.338 2.088 0.709 0.520 0.900 0.367 CB 1.357 31 residues pruned to eliminate duplicates Z: 33 23.613 2.072 0.596 0.519 0.969 0.500 CB 1.279 33 residues pruned to eliminate duplicates Z: 33 25.065 2.045 0.682 0.576 0.938 0.625 CB 1.277 33 residues pruned to eliminate duplicates Z: 32 24.182 2.064 0.688 0.519 0.903 0.613 CB 1.354 32 residues pruned to eliminate duplicates Z: 69 40.380 2.131 0.662 0.526 0.897 0.574 CB 1.503 69 residues pruned to eliminate duplicates Z: 23 22.992 2.123 0.539 0.592 0.955 0.682 CB 1.439 23 residues pruned to eliminate duplicates Z: 30 18.901 1.958 0.472 0.565 0.897 0.655 CB 1.276 30 residues pruned to eliminate duplicates Z: 18 20.004 2.176 0.502 0.693 0.941 0.765 CB 1.322 18 residues pruned to eliminate duplicates Z: 23 22.554 2.138 0.400 0.615 1.000 0.727 CB 1.441 23 residues pruned to eliminate duplicates Z: 24 19.740 1.986 0.540 0.596 1.000 0.783 CB 1.228 24 residues pruned to eliminate duplicates Z: 23 22.730 2.102 0.594 0.557 0.955 0.727 CB 1.433 23 residues pruned to eliminate duplicates Z: 19 18.497 2.144 0.430 0.621 0.944 0.667 CB 1.343 19 residues pruned to eliminate duplicates Z: 17 25.114 2.199 0.592 0.686 1.000 0.625 CB 1.512 17 residues pruned to eliminate duplicates Z: 18 18.497 2.078 0.398 0.611 1.000 0.471 CB 1.390 18 residues pruned to eliminate duplicates Z: 23 21.809 2.092 0.554 0.530 1.000 0.773 CB 1.388 23 residues pruned to eliminate duplicates Z: 25 18.409 1.921 0.541 0.541 1.000 0.708 CB 1.219 25 residues pruned to eliminate duplicates Z: 16 23.847 2.211 0.597 0.700 1.000 0.800 CB 1.453 16 residues pruned to eliminate duplicates Z: 18 21.675 2.165 0.538 0.653 0.941 0.706 CB 1.455 18 residues pruned to eliminate duplicates Z: 29 20.137 1.953 0.702 0.462 0.929 0.679 CB 1.282 43 residues pruned to eliminate duplicates Z: 9 24.933 2.360 0.823 0.892 0.875 0.250 CB 1.682 9 residues pruned to eliminate duplicates Z: 37 36.632 2.261 0.631 0.641 0.889 0.528 CB 1.632 37 residues pruned to eliminate duplicates Z: 39 43.619 2.248 0.827 0.650 0.947 0.579 CB 1.582 33 residues pruned to eliminate duplicates Z: 11 20.885 2.166 0.781 0.767 0.900 0.500 CB 1.502 11 residues pruned to eliminate duplicates Z: 38 40.090 2.255 0.743 0.649 0.892 0.649 CB 1.636 38 residues pruned to eliminate duplicates Z: 32 54.074 2.384 0.963 0.706 0.968 0.677 CA 1.777 34 residues pruned to eliminate duplicates Z: 12 19.017 2.085 0.805 0.794 1.000 0.636 CA 1.178 12 residues pruned to eliminate duplicates Z: 37 47.451 2.217 0.848 0.653 0.972 0.722 CB 1.722 37 residues pruned to eliminate duplicates Z: 35 42.807 2.318 0.685 0.700 0.912 0.706 CB 1.718 39 residues pruned to eliminate duplicates Z: 14 27.190 2.203 0.962 0.702 1.000 0.462 CA 1.451 14 residues pruned to eliminate duplicates Z: 37 37.119 2.230 0.648 0.633 0.917 0.694 CB 1.622 37 residues pruned to eliminate duplicates Z: 36 45.526 2.291 0.817 0.662 0.943 0.714 CB 1.688 37 residues pruned to eliminate duplicates Z: 20 32.086 2.283 0.469 0.850 1.000 0.895 CA 1.626 20 residues pruned to eliminate duplicates Z: 36 39.496 2.274 0.632 0.682 0.886 0.686 CB 1.718 36 residues pruned to eliminate duplicates Z: 37 43.308 2.283 0.891 0.646 0.889 0.667 CB 1.641 37 residues pruned to eliminate duplicates Z: 37 47.803 2.275 0.916 0.658 0.944 0.556 CB 1.671 37 residues pruned to eliminate duplicates Z: 39 39.118 2.198 0.746 0.613 0.921 0.553 CB 1.614 39 residues pruned to eliminate duplicates Z: 37 48.375 2.287 1.000 0.659 0.917 0.583 CB 1.659 37 residues pruned to eliminate duplicates Z: 34 55.507 2.331 1.049 0.713 0.939 0.485 CA 1.776 31 residues pruned to eliminate duplicates Z: 20 39.960 2.317 0.701 0.868 0.947 0.579 CB 1.794 20 residues pruned to eliminate duplicates Z: 51 48.408 2.243 0.808 0.655 0.960 0.600 CB 1.522 59 residues pruned to eliminate duplicates Z: 19 53.057 2.419 1.074 0.867 1.000 0.444 CA 1.823 22 residues pruned to eliminate duplicates Z: 20 40.269 2.331 0.881 0.830 0.895 0.579 CB 1.771 20 residues pruned to eliminate duplicates Z: 37 41.487 2.274 0.872 0.646 0.889 0.500 CB 1.594 37 residues pruned to eliminate duplicates Z: 37 48.087 2.269 0.945 0.663 0.944 0.500 CB 1.653 37 residues pruned to eliminate duplicates Z: 36 49.402 2.291 1.020 0.680 0.943 0.600 CB 1.622 36 residues pruned to eliminate duplicates Z: 37 41.157 2.266 0.884 0.620 0.889 0.667 CB 1.613 37 residues pruned to eliminate duplicates Z: 37 44.043 2.293 0.812 0.654 0.917 0.528 CB 1.669 37 residues pruned to eliminate duplicates Z: 18 14.939 1.797 0.628 0.602 0.824 0.353 CB 1.365 18 residues pruned to eliminate duplicates Z: 19 14.851 1.882 0.578 0.443 0.778 0.611 O 1.607 15 residues pruned to eliminate duplicates Z: 6 7.681 1.738 0.520 0.653 0.800 0.400 N 1.410 6 residues pruned to eliminate duplicates Z: 14 15.232 1.970 0.563 0.600 0.923 0.538 CB 1.351 20 residues pruned to eliminate duplicates Z: 14 16.516 1.927 0.486 0.691 0.923 0.692 CB 1.455 13 residues pruned to eliminate duplicates Z: 15 17.426 1.886 0.575 0.581 1.000 0.714 CB 1.450 16 residues pruned to eliminate duplicates Z: 16 11.164 1.811 0.419 0.525 0.867 0.667 CB 1.262 16 residues pruned to eliminate duplicates Z: 16 12.595 1.817 0.440 0.512 0.933 0.467 CB 1.316 16 residues pruned to eliminate duplicates Z: 15 15.540 1.874 0.512 0.672 0.929 0.643 CB 1.347 15 residues pruned to eliminate duplicates Z: 20 13.127 1.774 0.456 0.457 0.842 0.632 CB 1.447 20 residues pruned to eliminate duplicates Z: 16 14.559 1.810 0.457 0.603 0.933 0.600 CB 1.385 16 residues pruned to eliminate duplicates Z: 17 16.217 1.824 0.521 0.596 0.938 0.688 CB 1.422 16 residues pruned to eliminate duplicates 371 residues left after pruning, divided into chains as follows: A: 7 B: 99 C: 15 D: 22 E: 48 F: 39 G: 80 H: 47 I: 14 CC for partial structure against native data = 36.49 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.841, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.852, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.863, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.865, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.867, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.865, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2158 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 477 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 32.449 2.551 0.543 0.796 1.000 0.778 CA 2.119 B: 13 23.218 2.194 0.965 0.749 0.833 0.500 CB 1.493 C: 13 25.555 2.262 0.551 0.677 1.000 0.667 CB 1.788 10 residues pruned to eliminate duplicates D: 14 38.198 2.344 0.806 0.821 1.000 0.923 CB 1.895 13 residues pruned to eliminate duplicates E: 13 29.876 2.294 0.931 0.738 0.833 0.583 CB 1.887 13 residues pruned to eliminate duplicates F: 14 29.151 2.265 0.544 0.850 1.000 0.769 CA 1.712 G: 13 19.090 2.109 0.754 0.737 0.833 0.333 CB 1.445 H: 12 17.917 1.995 0.875 0.719 0.818 0.364 CB 1.448 12 residues pruned to eliminate duplicates I: 12 32.894 2.460 0.655 0.790 1.000 0.636 CB 1.889 12 residues pruned to eliminate duplicates J: 19 26.520 2.290 0.562 0.798 0.889 0.333 CB 1.514 K: 14 27.043 2.246 0.762 0.754 0.846 0.462 CB 1.787 13 residues pruned to eliminate duplicates L: 19 31.264 2.352 0.534 0.809 1.000 0.778 CB 1.561 19 residues pruned to eliminate duplicates M: 6 5.183 1.789 0.197 0.709 0.800 0.200 CB 1.119 5 residues pruned to eliminate duplicates N: 20 31.620 2.204 0.498 0.871 0.947 0.842 CA 1.691 O: 20 16.787 1.986 0.589 0.451 0.895 0.526 CB 1.435 P: 9 9.106 1.933 0.853 0.424 0.750 0.500 CB 1.296 Q: 11 23.215 2.498 0.737 0.677 0.700 0.500 CB 2.053 11 residues pruned to eliminate duplicates R: 8 24.444 2.316 0.855 0.889 0.857 0.429 CB 1.806 S: 17 33.664 2.428 0.598 0.873 1.000 0.688 CB 1.580 17 residues pruned to eliminate duplicates T: 16 22.537 2.030 0.701 0.742 0.933 0.733 CB 1.454 16 residues pruned to eliminate duplicates U: 13 23.695 2.295 0.975 0.812 0.833 0.833 CB 1.380 V: 8 20.561 2.478 0.563 0.863 0.857 0.571 CA 1.717 7 residues pruned to eliminate duplicates W: 18 29.237 2.287 0.720 0.888 0.941 0.647 CB 1.379 18 residues pruned to eliminate duplicates X: 15 16.438 1.949 0.584 0.677 0.857 0.357 CB 1.411 13 residues pruned to eliminate duplicates Y: 45 49.856 2.340 0.777 0.598 0.909 0.614 CA 1.811 23 residues pruned to eliminate duplicates Z: 20 42.542 2.238 0.929 0.894 0.947 0.368 CB 1.712 20 residues pruned to eliminate duplicates Z: 9 11.325 1.822 0.330 0.829 0.875 0.750 CB 1.421 Z: 12 34.217 2.416 0.650 0.759 1.000 0.727 CA 2.057 12 residues pruned to eliminate duplicates Z: 21 32.212 2.169 0.562 0.855 1.000 0.450 CB 1.568 21 residues pruned to eliminate duplicates Z: 19 39.335 2.354 0.793 0.886 0.944 0.278 CB 1.679 19 residues pruned to eliminate duplicates Z: 13 17.136 2.248 0.549 0.795 0.833 0.667 CB 1.317 15 residues pruned to eliminate duplicates Z: 20 31.703 2.271 0.519 0.883 0.947 0.421 CB 1.610 20 residues pruned to eliminate duplicates Z: 7 8.906 2.326 -0.122 0.885 0.833 0.833 CB 1.542 7 residues pruned to eliminate duplicates Z: 12 22.017 2.177 0.653 0.846 1.000 0.818 CB 1.371 12 residues pruned to eliminate duplicates Z: 18 28.383 2.455 0.430 0.868 0.941 0.824 CB 1.523 18 residues pruned to eliminate duplicates Z: 19 34.959 2.319 0.525 0.910 0.944 0.778 CB 1.750 19 residues pruned to eliminate duplicates Z: 8 21.292 2.471 1.087 0.830 0.714 0.714 CB 1.643 8 residues pruned to eliminate duplicates Z: 10 23.917 2.308 0.782 0.819 0.889 0.667 CB 1.654 15 residues pruned to eliminate duplicates Z: 12 21.386 2.336 0.624 0.799 0.909 0.818 CB 1.440 12 residues pruned to eliminate duplicates Z: 8 21.374 2.436 1.041 0.827 0.714 0.429 CB 1.714 8 residues pruned to eliminate duplicates Z: 42 28.980 2.211 0.558 0.524 0.927 0.683 CB 1.384 14 residues pruned to eliminate duplicates Z: 13 13.643 2.232 0.644 0.573 0.833 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 11 32.571 2.526 0.714 0.784 0.900 0.400 CB 2.058 11 residues pruned to eliminate duplicates Z: 50 50.640 2.342 0.706 0.680 0.918 0.612 CB 1.670 39 residues pruned to eliminate duplicates Z: 19 29.965 2.175 0.481 0.906 0.944 0.667 CA 1.652 19 residues pruned to eliminate duplicates Z: 13 24.196 2.260 0.868 0.798 0.833 0.417 CB 1.529 13 residues pruned to eliminate duplicates Z: 61 47.234 2.244 0.624 0.568 0.917 0.550 CB 1.709 34 residues pruned to eliminate duplicates Z: 47 44.947 2.301 0.751 0.588 0.826 0.587 CA 1.830 47 residues pruned to eliminate duplicates Z: 9 17.334 2.223 0.563 0.695 0.875 0.375 CA 1.687 9 residues pruned to eliminate duplicates Z: 9 25.002 2.479 0.676 0.756 0.875 0.750 CA 1.936 9 residues pruned to eliminate duplicates Z: 24 20.393 1.892 0.602 0.572 0.913 0.609 CB 1.433 20 residues pruned to eliminate duplicates Z: 20 38.195 2.240 0.627 0.895 1.000 0.526 CB 1.723 20 residues pruned to eliminate duplicates Z: 9 14.828 2.110 0.300 0.840 0.875 0.625 CA 1.630 10 residues pruned to eliminate duplicates Z: 15 19.517 1.881 0.672 0.795 0.929 0.429 CB 1.379 15 residues pruned to eliminate duplicates Z: 14 35.234 2.297 0.811 0.800 1.000 0.538 CA 1.807 14 residues pruned to eliminate duplicates Z: 12 20.634 2.019 0.896 0.812 1.000 0.545 CA 1.239 Z: 12 26.863 2.349 1.036 0.820 0.909 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 12 17.005 2.279 0.760 0.770 0.818 0.455 CB 1.230 12 residues pruned to eliminate duplicates Z: 45 47.887 2.332 0.633 0.627 0.955 0.500 CA 1.762 46 residues pruned to eliminate duplicates Z: 18 31.032 2.443 0.820 0.816 0.882 0.529 CB 1.458 18 residues pruned to eliminate duplicates Z: 13 23.737 2.262 0.757 0.809 0.917 0.833 CA 1.437 13 residues pruned to eliminate duplicates Z: 18 23.280 2.078 0.242 0.899 1.000 0.941 CA 1.563 17 residues pruned to eliminate duplicates Z: 12 30.503 2.347 1.024 0.884 1.000 0.727 CB 1.399 12 residues pruned to eliminate duplicates Z: 12 22.415 2.082 0.810 0.846 1.000 0.727 CA 1.333 12 residues pruned to eliminate duplicates Z: 44 41.720 2.365 0.699 0.570 0.837 0.535 CB 1.769 44 residues pruned to eliminate duplicates Z: 14 19.587 2.105 0.762 0.777 0.769 0.308 CB 1.490 14 residues pruned to eliminate duplicates Z: 19 14.213 2.148 0.713 0.493 0.667 0.389 CB 1.376 Z: 15 22.199 2.220 0.583 0.762 0.857 0.571 CA 1.561 15 residues pruned to eliminate duplicates Z: 12 31.030 2.341 1.179 0.876 1.000 0.818 CB 1.332 12 residues pruned to eliminate duplicates Z: 10 13.411 1.957 0.269 0.873 0.889 0.778 CB 1.475 Z: 33 35.944 2.374 0.630 0.576 0.812 0.594 CB 1.877 33 residues pruned to eliminate duplicates Z: 14 26.924 2.253 0.757 0.784 0.846 0.615 CA 1.737 14 residues pruned to eliminate duplicates Z: 47 48.989 2.272 0.781 0.606 0.957 0.630 CA 1.687 48 residues pruned to eliminate duplicates Z: 38 29.408 2.271 0.625 0.542 0.892 0.784 CB 1.410 38 residues pruned to eliminate duplicates Z: 10 15.482 1.950 0.575 0.726 0.889 0.556 CA 1.542 11 residues pruned to eliminate duplicates Z: 9 10.301 1.887 0.416 0.797 0.750 0.500 CB 1.401 9 residues pruned to eliminate duplicates Z: 6 4.955 1.631 -0.017 0.751 1.000 0.800 CA 1.105 Z: 13 25.578 2.118 0.788 0.826 1.000 0.750 CA 1.471 Z: 14 23.502 2.213 0.862 0.732 0.923 0.769 CA 1.391 14 residues pruned to eliminate duplicates Z: 15 24.583 2.286 0.708 0.672 0.786 0.500 CA 1.826 15 residues pruned to eliminate duplicates Z: 22 18.739 1.913 0.563 0.521 0.905 0.619 CB 1.481 34 residues pruned to eliminate duplicates Z: 8 16.493 2.411 0.484 0.890 0.857 0.857 CA 1.462 8 residues pruned to eliminate duplicates Z: 35 44.531 2.332 0.718 0.604 0.971 0.647 CA 1.779 35 residues pruned to eliminate duplicates Z: 15 17.708 1.767 0.669 0.779 0.929 0.571 CB 1.351 15 residues pruned to eliminate duplicates Z: 11 21.497 2.205 0.652 0.809 1.000 0.500 CA 1.425 11 residues pruned to eliminate duplicates Z: 8 14.021 2.023 0.247 0.777 1.000 0.857 CB 1.646 8 residues pruned to eliminate duplicates Z: 6 8.894 2.058 0.834 0.598 0.800 0.800 CB 1.200 Z: 9 20.041 2.163 0.380 0.869 1.000 0.875 CB 1.734 9 residues pruned to eliminate duplicates Z: 27 30.783 2.303 0.548 0.562 1.000 0.615 CA 1.594 27 residues pruned to eliminate duplicates Z: 49 50.459 2.374 0.661 0.694 0.938 0.667 CB 1.650 49 residues pruned to eliminate duplicates Z: 16 21.371 2.051 0.698 0.728 0.800 0.600 CA 1.613 16 residues pruned to eliminate duplicates Z: 38 35.281 2.309 0.670 0.562 0.946 0.703 CB 1.496 42 residues pruned to eliminate duplicates Z: 10 15.061 1.865 0.506 0.893 1.000 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 12 21.991 2.043 0.901 0.798 1.000 0.636 CA 1.315 12 residues pruned to eliminate duplicates Z: 11 10.061 1.657 0.374 0.783 0.900 0.500 CB 1.210 11 residues pruned to eliminate duplicates Z: 13 15.327 1.910 0.530 0.747 0.917 0.500 CB 1.324 13 residues pruned to eliminate duplicates Z: 18 25.061 2.395 0.376 0.864 0.941 0.647 CB 1.437 18 residues pruned to eliminate duplicates Z: 13 19.262 2.149 0.339 0.729 0.917 0.500 CB 1.716 13 residues pruned to eliminate duplicates Z: 47 48.693 2.292 0.754 0.572 0.957 0.609 CA 1.743 47 residues pruned to eliminate duplicates Z: 12 14.126 2.090 0.710 0.722 0.727 0.545 CB 1.341 12 residues pruned to eliminate duplicates Z: 11 15.618 1.854 0.572 0.860 1.000 0.900 CB 1.246 10 residues pruned to eliminate duplicates Z: 17 37.907 2.438 0.884 0.914 1.000 0.625 CB 1.459 17 residues pruned to eliminate duplicates Z: 8 18.263 2.355 0.656 0.826 0.857 0.714 CA 1.558 8 residues pruned to eliminate duplicates Z: 7 10.782 1.848 0.138 0.826 1.000 0.833 N 1.578 4 residues pruned to eliminate duplicates Z: 13 19.610 1.998 0.629 0.782 1.000 0.750 CB 1.357 13 residues pruned to eliminate duplicates Z: 14 32.071 2.296 0.738 0.857 0.923 0.769 CB 1.780 14 residues pruned to eliminate duplicates Z: 8 36.177 2.474 1.300 0.892 1.000 0.857 CA 1.727 8 residues pruned to eliminate duplicates Z: 19 34.994 2.283 0.948 0.856 0.889 0.611 CB 1.538 19 residues pruned to eliminate duplicates Z: 8 29.063 2.413 1.066 0.873 0.857 0.714 CA 1.872 8 residues pruned to eliminate duplicates Z: 25 12.625 2.105 0.291 0.399 0.875 0.542 CB 1.206 19 residues pruned to eliminate duplicates Z: 15 30.677 2.263 0.901 0.739 0.929 0.571 CA 1.656 15 residues pruned to eliminate duplicates Z: 11 12.826 1.917 0.506 0.740 0.800 0.400 CA 1.417 11 residues pruned to eliminate duplicates Z: 6 5.742 1.790 0.094 0.651 0.800 0.600 O 1.424 6 residues pruned to eliminate duplicates Z: 26 33.824 2.271 0.747 0.620 0.920 0.560 CB 1.654 26 residues pruned to eliminate duplicates Z: 21 34.604 2.193 0.586 0.837 1.000 0.850 CA 1.663 21 residues pruned to eliminate duplicates Z: 21 16.967 1.901 0.633 0.519 0.900 0.700 CB 1.333 21 residues pruned to eliminate duplicates Z: 16 27.293 2.112 0.784 0.707 0.867 0.467 CB 1.788 16 residues pruned to eliminate duplicates Z: 11 12.728 1.958 0.745 0.385 0.900 0.500 CB 1.479 Z: 34 29.933 2.265 0.619 0.528 0.909 0.758 CB 1.521 34 residues pruned to eliminate duplicates Z: 13 24.121 2.083 0.786 0.822 1.000 0.917 CA 1.416 13 residues pruned to eliminate duplicates Z: 11 12.642 1.853 0.401 0.773 0.900 0.600 CA 1.345 11 residues pruned to eliminate duplicates Z: 46 52.351 2.349 0.765 0.598 0.956 0.600 CA 1.794 46 residues pruned to eliminate duplicates Z: 40 37.001 2.285 0.717 0.593 0.949 0.795 CB 1.456 36 residues pruned to eliminate duplicates Z: 18 10.532 2.056 0.513 0.495 0.824 0.471 CB 1.002 16 residues pruned to eliminate duplicates Z: 11 18.090 1.974 0.454 0.851 1.000 0.800 CB 1.475 11 residues pruned to eliminate duplicates Z: 28 13.893 1.873 0.471 0.447 0.815 0.519 CB 1.258 28 residues pruned to eliminate duplicates Z: 11 16.594 1.903 0.491 0.823 1.000 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 8 12.251 1.948 0.564 0.709 0.857 0.714 CB 1.467 Z: 20 40.700 2.264 0.968 0.852 0.947 0.632 CB 1.636 20 residues pruned to eliminate duplicates Z: 24 37.338 2.313 0.872 0.641 0.957 0.609 CB 1.647 24 residues pruned to eliminate duplicates Z: 20 29.581 2.279 0.542 0.852 0.895 0.737 CB 1.596 20 residues pruned to eliminate duplicates Z: 20 25.317 2.188 0.314 0.846 1.000 0.789 CA 1.501 20 residues pruned to eliminate duplicates Z: 25 35.545 2.296 0.789 0.587 0.958 0.625 CB 1.696 25 residues pruned to eliminate duplicates Z: 11 7.636 1.748 0.170 0.896 1.000 0.600 CB 0.845 Z: 11 18.411 1.869 0.705 0.874 1.000 0.900 CB 1.329 11 residues pruned to eliminate duplicates Z: 11 18.360 1.907 0.425 0.883 1.000 0.900 CA 1.545 11 residues pruned to eliminate duplicates Z: 12 20.133 2.006 0.756 0.831 0.909 0.545 CA 1.424 12 residues pruned to eliminate duplicates Z: 45 34.531 2.196 0.635 0.526 0.864 0.500 CB 1.637 45 residues pruned to eliminate duplicates Z: 10 8.937 1.864 0.127 0.916 1.000 1.000 CB 1.001 10 residues pruned to eliminate duplicates Z: 13 12.311 1.789 0.556 0.784 0.833 0.750 CA 1.194 13 residues pruned to eliminate duplicates Z: 12 25.486 2.098 0.961 0.861 1.000 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 6 4.003 1.933 0.063 0.423 0.800 0.600 CB 1.180 6 residues pruned to eliminate duplicates Z: 10 18.700 1.978 0.419 0.872 1.000 0.444 CB 1.618 10 residues pruned to eliminate duplicates Z: 25 23.019 1.977 0.571 0.614 1.000 0.792 CB 1.357 19 residues pruned to eliminate duplicates Z: 15 19.014 1.934 0.568 0.820 0.929 0.571 CA 1.367 15 residues pruned to eliminate duplicates Z: 6 2.527 1.633 0.088 0.463 0.600 0.400 C 1.101 Z: 22 20.444 2.210 0.489 0.571 0.905 0.524 CB 1.400 22 residues pruned to eliminate duplicates Z: 21 16.806 1.913 0.400 0.578 0.900 0.700 CB 1.447 21 residues pruned to eliminate duplicates Z: 9 12.075 1.864 0.202 0.765 1.000 0.875 CB 1.506 9 residues pruned to eliminate duplicates Z: 8 7.907 1.905 0.590 0.737 0.714 0.571 CB 1.117 Z: 12 22.548 2.223 0.963 0.496 0.909 0.636 CA 1.720 12 residues pruned to eliminate duplicates Z: 18 9.354 1.788 0.793 0.436 0.706 0.471 CB 1.071 6 residues pruned to eliminate duplicates Z: 10 19.290 2.230 0.513 0.856 1.000 0.556 CB 1.406 10 residues pruned to eliminate duplicates Z: 11 16.611 2.015 0.364 0.765 1.000 0.700 CA 1.511 11 residues pruned to eliminate duplicates Z: 10 14.605 1.962 0.576 0.689 0.889 0.333 CA 1.490 10 residues pruned to eliminate duplicates Z: 11 19.919 1.929 0.803 0.824 0.900 0.600 CA 1.519 11 residues pruned to eliminate duplicates Z: 19 19.826 1.996 0.691 0.591 0.944 0.611 CB 1.343 12 residues pruned to eliminate duplicates Z: 49 38.582 2.129 0.652 0.635 0.938 0.667 CB 1.488 49 residues pruned to eliminate duplicates Z: 13 33.744 2.232 1.057 0.858 1.000 0.750 CB 1.563 13 residues pruned to eliminate duplicates Z: 10 12.434 2.053 0.445 0.776 0.778 0.667 CA 1.407 10 residues pruned to eliminate duplicates Z: 8 5.986 1.971 0.111 0.452 1.000 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 11 17.765 1.857 0.736 0.851 1.000 0.800 CB 1.290 11 residues pruned to eliminate duplicates Z: 14 28.288 2.290 0.669 0.778 0.923 0.615 CB 1.740 14 residues pruned to eliminate duplicates Z: 7 7.559 1.955 0.131 0.564 0.833 0.500 CA 1.574 8 residues pruned to eliminate duplicates Z: 10 8.484 1.875 0.439 0.876 0.889 0.778 CB 0.857 10 residues pruned to eliminate duplicates Z: 11 9.107 1.723 0.383 0.482 0.800 0.500 O 1.538 11 residues pruned to eliminate duplicates Z: 35 16.648 2.057 0.402 0.453 0.794 0.353 CB 1.308 43 residues pruned to eliminate duplicates Z: 20 14.050 2.005 0.340 0.471 0.947 0.632 CB 1.304 20 residues pruned to eliminate duplicates Z: 6 6.856 2.044 0.144 0.801 0.800 0.600 CB 1.259 5 residues pruned to eliminate duplicates Z: 9 16.925 2.135 0.317 0.903 1.000 1.000 CB 1.517 9 residues pruned to eliminate duplicates Z: 17 19.924 2.265 0.642 0.591 0.875 0.625 CB 1.403 17 residues pruned to eliminate duplicates Z: 26 23.834 2.128 0.798 0.500 0.800 0.480 CB 1.558 26 residues pruned to eliminate duplicates Z: 12 29.562 2.320 1.069 0.871 1.000 0.818 CB 1.354 13 residues pruned to eliminate duplicates Z: 9 7.159 1.766 0.386 0.592 0.750 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 11 23.449 1.874 0.843 0.911 1.000 0.800 CA 1.522 11 residues pruned to eliminate duplicates Z: 18 38.892 2.312 0.896 0.932 1.000 0.471 CB 1.502 18 residues pruned to eliminate duplicates Z: 14 14.499 2.234 0.711 0.533 0.846 0.692 CB 1.204 14 residues pruned to eliminate duplicates Z: 8 29.847 2.325 1.184 0.871 1.000 0.714 CA 1.620 8 residues pruned to eliminate duplicates Z: 12 20.954 2.050 0.826 0.802 1.000 0.545 CA 1.296 12 residues pruned to eliminate duplicates Z: 18 20.945 2.381 0.089 0.873 1.000 0.765 CB 1.427 18 residues pruned to eliminate duplicates Z: 14 20.841 2.224 0.784 0.606 0.769 0.615 CA 1.712 14 residues pruned to eliminate duplicates Z: 45 42.655 2.311 0.613 0.594 0.864 0.591 CA 1.827 45 residues pruned to eliminate duplicates Z: 14 14.181 1.851 0.455 0.621 1.000 0.692 CB 1.302 Z: 11 20.630 1.912 0.514 0.932 1.000 0.500 CA 1.574 11 residues pruned to eliminate duplicates Z: 14 14.667 1.892 0.507 0.575 1.000 0.462 CB 1.326 14 residues pruned to eliminate duplicates Z: 46 45.995 2.280 0.672 0.613 0.911 0.578 CB 1.774 46 residues pruned to eliminate duplicates Z: 11 14.355 1.990 0.236 0.774 1.000 0.600 CA 1.449 11 residues pruned to eliminate duplicates Z: 6 8.602 1.948 0.628 0.756 0.800 0.400 CB 1.207 Z: 9 10.821 2.280 0.783 0.848 0.500 0.500 CB 1.396 9 residues pruned to eliminate duplicates Z: 12 21.621 2.252 0.628 0.793 0.909 0.818 CA 1.513 12 residues pruned to eliminate duplicates Z: 10 14.925 1.965 0.497 0.796 1.000 0.333 CB 1.305 10 residues pruned to eliminate duplicates Z: 42 27.187 2.041 0.470 0.479 0.976 0.610 CB 1.481 42 residues pruned to eliminate duplicates Z: 19 33.603 2.311 0.472 0.861 1.000 0.833 CB 1.711 19 residues pruned to eliminate duplicates Z: 13 14.533 2.038 0.514 0.822 0.833 0.417 CB 1.234 13 residues pruned to eliminate duplicates Z: 11 18.365 1.888 0.467 0.882 1.000 0.700 CA 1.517 11 residues pruned to eliminate duplicates Z: 7 5.779 1.682 0.325 0.476 1.000 0.833 CB 1.084 7 residues pruned to eliminate duplicates Z: 15 16.578 1.993 0.407 0.769 0.929 0.357 CA 1.341 15 residues pruned to eliminate duplicates Z: 13 22.916 2.093 0.659 0.851 1.000 0.583 CB 1.411 13 residues pruned to eliminate duplicates Z: 13 23.254 2.071 1.035 0.859 1.000 0.667 CB 1.172 13 residues pruned to eliminate duplicates Z: 33 27.392 2.052 0.763 0.547 0.906 0.625 CB 1.411 31 residues pruned to eliminate duplicates Z: 7 5.609 1.756 0.277 0.532 1.000 0.667 CB 0.990 Z: 34 15.585 1.957 0.460 0.522 0.848 0.576 CB 1.095 19 residues pruned to eliminate duplicates Z: 36 22.055 2.062 0.593 0.599 0.829 0.629 CB 1.246 36 residues pruned to eliminate duplicates Z: 6 10.498 2.036 0.471 0.854 0.800 0.600 CB 1.447 5 residues pruned to eliminate duplicates Z: 13 23.539 2.091 0.824 0.838 1.000 0.750 CA 1.331 13 residues pruned to eliminate duplicates Z: 9 19.749 2.150 0.434 0.841 1.000 0.750 CB 1.689 9 residues pruned to eliminate duplicates Z: 8 12.196 1.922 0.486 0.860 1.000 0.857 CB 1.187 8 residues pruned to eliminate duplicates Z: 38 33.619 2.293 0.782 0.531 0.892 0.676 CB 1.471 38 residues pruned to eliminate duplicates Z: 12 20.014 2.122 0.519 0.839 1.000 0.636 CB 1.398 12 residues pruned to eliminate duplicates Z: 38 26.381 2.267 0.479 0.510 0.865 0.703 CB 1.481 38 residues pruned to eliminate duplicates Z: 23 28.058 2.159 0.643 0.545 0.909 0.545 CB 1.775 23 residues pruned to eliminate duplicates Z: 42 37.379 2.217 0.787 0.517 0.878 0.512 CB 1.650 42 residues pruned to eliminate duplicates Z: 6 5.120 1.477 0.520 0.744 0.800 0.400 CA 1.024 Z: 7 11.202 1.887 0.660 0.773 0.833 0.667 N 1.377 7 residues pruned to eliminate duplicates Z: 47 46.939 2.260 0.733 0.612 0.913 0.630 CA 1.742 47 residues pruned to eliminate duplicates Z: 7 5.970 1.734 0.248 0.514 0.833 0.500 N 1.333 Z: 44 41.466 2.274 0.643 0.587 0.907 0.628 CA 1.717 44 residues pruned to eliminate duplicates Z: 7 11.455 1.953 0.256 0.720 1.000 0.500 O 1.563 7 residues pruned to eliminate duplicates Z: 6 2.556 1.792 -0.174 0.478 0.800 0.400 N 0.988 6 residues pruned to eliminate duplicates Z: 7 4.209 1.631 0.277 0.471 0.833 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 38 19.705 2.005 0.588 0.401 0.838 0.432 CB 1.348 38 residues pruned to eliminate duplicates Z: 11 8.764 1.867 0.030 0.756 0.800 0.700 CB 1.435 11 residues pruned to eliminate duplicates Z: 6 4.003 1.806 -0.035 0.467 0.800 0.600 C 1.329 Z: 17 18.528 2.086 0.337 0.504 1.000 0.438 CA 1.654 17 residues pruned to eliminate duplicates Z: 11 18.072 2.196 0.609 0.784 0.900 0.600 CB 1.400 11 residues pruned to eliminate duplicates Z: 11 9.831 1.873 0.407 0.670 0.800 0.600 CA 1.260 11 residues pruned to eliminate duplicates Z: 20 27.738 2.169 0.453 0.857 1.000 0.368 CB 1.488 20 residues pruned to eliminate duplicates Z: 6 3.429 1.134 0.470 0.575 1.000 0.400 C 0.856 Z: 23 22.009 2.090 0.626 0.633 0.955 0.773 CB 1.277 25 residues pruned to eliminate duplicates Z: 21 9.900 1.885 0.502 0.461 0.750 0.400 CB 1.085 21 residues pruned to eliminate duplicates Z: 7 4.681 1.716 0.800 0.496 0.500 0.500 N 1.242 7 residues pruned to eliminate duplicates Z: 9 10.332 1.912 0.559 0.856 0.875 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 9 27.334 2.305 0.970 0.912 1.000 0.625 CA 1.507 9 residues pruned to eliminate duplicates Z: 13 13.373 2.078 0.360 0.461 1.000 0.500 CA 1.421 13 residues pruned to eliminate duplicates Z: 15 21.538 2.049 0.771 0.758 0.857 0.714 CB 1.471 15 residues pruned to eliminate duplicates Z: 8 7.462 1.764 0.264 0.636 0.857 0.571 CB 1.298 8 residues pruned to eliminate duplicates Z: 21 25.416 2.131 0.763 0.525 0.900 0.500 CA 1.641 21 residues pruned to eliminate duplicates Z: 18 48.674 2.363 1.023 0.917 1.000 0.588 CB 1.743 20 residues pruned to eliminate duplicates Z: 9 20.500 1.911 0.736 0.887 1.000 0.750 CB 1.574 9 residues pruned to eliminate duplicates Z: 7 16.636 2.050 0.466 0.792 1.000 1.000 O 1.749 7 residues pruned to eliminate duplicates Z: 17 16.046 2.165 0.471 0.431 0.938 0.625 CA 1.443 17 residues pruned to eliminate duplicates Z: 13 29.940 2.237 0.982 0.768 0.917 0.500 CB 1.677 13 residues pruned to eliminate duplicates Z: 11 11.972 1.823 0.239 0.787 0.900 0.700 CB 1.448 11 residues pruned to eliminate duplicates Z: 9 13.777 1.929 0.511 0.846 1.000 0.500 CA 1.242 9 residues pruned to eliminate duplicates Z: 9 15.604 2.265 0.681 0.863 0.750 0.750 CA 1.417 9 residues pruned to eliminate duplicates Z: 12 20.340 2.006 0.447 0.786 1.000 0.636 CB 1.643 12 residues pruned to eliminate duplicates Z: 7 7.340 1.610 0.563 0.608 1.000 0.667 CA 1.075 7 residues pruned to eliminate duplicates Z: 13 12.871 1.859 0.459 0.698 0.917 0.583 CB 1.248 13 residues pruned to eliminate duplicates Z: 21 18.850 2.155 0.365 0.600 0.900 0.650 CB 1.448 21 residues pruned to eliminate duplicates Z: 7 9.853 1.792 0.561 0.700 1.000 0.833 CB 1.198 Z: 15 15.083 1.849 0.557 0.562 1.000 0.714 CB 1.318 15 residues pruned to eliminate duplicates Z: 12 22.479 2.130 0.630 0.869 1.000 0.818 CA 1.426 12 residues pruned to eliminate duplicates Z: 42 21.010 1.991 0.539 0.434 0.878 0.512 CB 1.306 42 residues pruned to eliminate duplicates Z: 27 11.323 1.796 0.703 0.379 0.769 0.346 CB 1.074 27 residues pruned to eliminate duplicates Z: 25 37.038 2.367 0.839 0.570 0.875 0.583 CB 1.856 25 residues pruned to eliminate duplicates Z: 12 24.145 2.351 0.432 0.718 1.000 0.818 CA 1.774 12 residues pruned to eliminate duplicates Z: 15 13.570 1.846 0.516 0.548 0.929 0.714 CB 1.331 15 residues pruned to eliminate duplicates Z: 19 36.373 2.326 0.953 0.693 0.889 0.556 CA 1.780 19 residues pruned to eliminate duplicates Z: 16 7.905 1.731 0.628 0.362 0.933 0.533 CB 0.900 16 residues pruned to eliminate duplicates Z: 12 8.267 2.111 0.383 0.580 0.727 0.364 CB 1.086 19 residues pruned to eliminate duplicates Z: 10 4.599 1.857 0.149 0.339 0.778 0.333 CB 1.101 10 residues pruned to eliminate duplicates Z: 11 10.612 1.824 0.145 0.748 0.900 0.500 CB 1.431 11 residues pruned to eliminate duplicates Z: 8 8.809 1.652 0.183 0.780 1.000 0.714 CB 1.330 8 residues pruned to eliminate duplicates Z: 12 14.292 1.712 0.656 0.784 0.818 0.545 O 1.447 12 residues pruned to eliminate duplicates Z: 10 9.632 1.879 0.328 0.879 1.000 0.889 CB 0.933 10 residues pruned to eliminate duplicates Z: 7 9.229 1.710 0.370 0.841 1.000 0.500 CB 1.199 Z: 8 7.259 1.720 0.272 0.798 0.714 0.571 CB 1.352 11 residues pruned to eliminate duplicates Z: 18 22.702 2.134 0.543 0.703 0.941 0.824 CB 1.478 18 residues pruned to eliminate duplicates Z: 39 21.202 1.999 0.522 0.487 0.921 0.553 CB 1.243 39 residues pruned to eliminate duplicates Z: 12 14.595 1.927 0.423 0.883 1.000 0.909 CB 1.161 12 residues pruned to eliminate duplicates Z: 12 25.859 2.301 0.911 0.873 1.000 0.818 CB 1.291 12 residues pruned to eliminate duplicates Z: 18 21.649 2.278 0.275 0.832 1.000 0.588 CA 1.358 18 residues pruned to eliminate duplicates Z: 41 54.408 2.395 0.901 0.677 0.950 0.650 CB 1.690 41 residues pruned to eliminate duplicates Z: 31 17.119 1.844 0.584 0.539 0.833 0.567 CB 1.236 34 residues pruned to eliminate duplicates Z: 37 38.200 2.342 0.811 0.587 0.806 0.500 CB 1.715 37 residues pruned to eliminate duplicates Z: 7 14.598 1.903 0.967 0.711 1.000 0.833 CB 1.315 Z: 19 31.023 2.092 0.522 0.928 1.000 1.000 CB 1.608 20 residues pruned to eliminate duplicates Z: 9 9.326 1.691 0.436 0.644 1.000 0.750 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 9.926 1.975 0.639 0.519 0.833 0.333 N 1.474 Z: 32 40.062 2.365 0.614 0.599 0.903 0.613 CA 1.900 32 residues pruned to eliminate duplicates Z: 47 39.575 2.248 0.544 0.578 0.913 0.652 CB 1.708 47 residues pruned to eliminate duplicates Z: 7 3.073 1.403 0.434 0.724 0.833 0.667 CB 0.612 Z: 11 16.463 1.969 0.546 0.729 1.000 0.700 CB 1.391 11 residues pruned to eliminate duplicates Z: 16 19.587 2.161 0.402 0.586 0.933 0.600 CA 1.646 16 residues pruned to eliminate duplicates Z: 18 40.623 2.461 1.017 0.886 0.941 0.353 CB 1.522 18 residues pruned to eliminate duplicates Z: 9 3.497 1.885 0.159 0.391 0.875 0.500 CB 0.726 Z: 8 5.459 1.538 0.509 0.467 0.857 0.571 O 1.073 Z: 37 19.389 2.030 0.539 0.482 0.861 0.472 CB 1.224 37 residues pruned to eliminate duplicates Z: 11 10.934 1.852 0.223 0.757 0.900 0.900 CB 1.350 11 residues pruned to eliminate duplicates Z: 15 7.484 1.837 0.274 0.427 0.857 0.643 CB 1.076 15 residues pruned to eliminate duplicates Z: 7 2.290 1.329 0.638 0.297 0.833 0.500 CB 0.647 Z: 10 4.302 1.478 0.607 0.390 0.667 0.556 CB 1.018 Z: 6 11.234 1.978 0.865 0.561 0.800 0.600 CA 1.604 Z: 12 26.443 2.157 0.900 0.839 1.000 0.909 CB 1.452 12 residues pruned to eliminate duplicates Z: 45 41.518 2.349 0.642 0.542 0.841 0.455 CA 1.852 45 residues pruned to eliminate duplicates Z: 12 16.267 2.007 0.354 0.777 0.909 0.545 CA 1.554 12 residues pruned to eliminate duplicates Z: 31 29.952 2.122 0.735 0.523 0.900 0.533 CA 1.612 31 residues pruned to eliminate duplicates Z: 9 10.850 1.941 0.307 0.904 1.000 0.875 CB 1.077 9 residues pruned to eliminate duplicates Z: 11 15.504 2.074 0.799 0.632 0.800 0.500 CA 1.451 11 residues pruned to eliminate duplicates Z: 7 5.649 1.472 0.890 0.626 1.000 0.833 CB 0.736 Z: 15 10.747 1.740 0.565 0.516 1.000 0.714 CB 1.038 15 residues pruned to eliminate duplicates Z: 6 4.728 1.659 0.241 0.285 1.000 0.400 N 1.308 Z: 22 19.881 2.025 0.611 0.541 1.000 0.667 CB 1.278 22 residues pruned to eliminate duplicates Z: 51 48.539 2.256 0.868 0.555 0.880 0.660 CB 1.755 60 residues pruned to eliminate duplicates Z: 42 21.232 2.009 0.401 0.478 0.927 0.512 CB 1.300 42 residues pruned to eliminate duplicates Z: 8 3.902 1.500 0.895 0.597 0.857 0.714 CB 0.552 8 residues pruned to eliminate duplicates Z: 9 7.238 1.776 0.676 0.346 0.875 0.750 CB 1.161 9 residues pruned to eliminate duplicates Z: 12 16.262 1.918 0.650 0.763 0.909 0.273 CA 1.350 12 residues pruned to eliminate duplicates Z: 7 4.496 1.505 0.402 0.646 1.000 0.833 CB 0.759 3 residues pruned to eliminate duplicates Z: 58 28.993 2.016 0.500 0.490 0.842 0.404 CB 1.524 58 residues pruned to eliminate duplicates Z: 7 8.109 1.735 0.246 0.736 1.000 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 10 9.457 1.826 -0.020 0.817 1.000 0.889 CB 1.338 10 residues pruned to eliminate duplicates Z: 33 22.273 1.982 0.688 0.552 0.969 0.500 CB 1.154 31 residues pruned to eliminate duplicates Z: 13 18.565 2.177 0.295 0.740 0.917 0.583 CB 1.672 13 residues pruned to eliminate duplicates Z: 24 21.762 1.987 0.452 0.614 1.000 0.870 CB 1.412 24 residues pruned to eliminate duplicates Z: 9 5.665 1.541 0.363 0.439 0.875 0.625 C 1.161 Z: 11 9.559 2.070 0.266 0.410 0.800 0.600 O 1.585 11 residues pruned to eliminate duplicates Z: 35 48.704 2.374 0.984 0.602 0.882 0.676 CA 1.824 34 residues pruned to eliminate duplicates Z: 31 19.544 1.950 0.580 0.420 0.833 0.567 CB 1.510 31 residues pruned to eliminate duplicates Z: 8 10.698 1.776 0.737 0.800 1.000 0.571 CB 1.008 8 residues pruned to eliminate duplicates Z: 9 20.691 1.953 0.798 0.898 0.875 0.625 CB 1.703 9 residues pruned to eliminate duplicates Z: 7 6.186 1.625 0.684 0.565 0.833 0.833 O 1.040 8 residues pruned to eliminate duplicates Z: 19 33.025 2.330 0.726 0.863 0.944 0.778 CA 1.503 19 residues pruned to eliminate duplicates Z: 26 41.198 2.361 0.868 0.603 0.960 0.640 CB 1.764 26 residues pruned to eliminate duplicates Z: 20 14.565 1.846 0.658 0.649 0.947 0.789 CB 1.003 20 residues pruned to eliminate duplicates Z: 13 10.665 1.966 0.618 0.576 0.833 0.667 CB 1.080 13 residues pruned to eliminate duplicates Z: 7 3.014 1.753 0.253 0.406 0.667 0.500 CB 0.928 Z: 61 38.913 2.205 0.616 0.522 0.883 0.567 CB 1.562 61 residues pruned to eliminate duplicates Z: 19 15.799 2.084 0.651 0.474 0.778 0.444 CB 1.429 19 residues pruned to eliminate duplicates Z: 12 6.126 1.806 0.207 0.543 0.818 0.636 CB 0.992 12 residues pruned to eliminate duplicates Z: 6 6.604 1.921 0.373 0.855 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates Z: 25 36.131 2.267 0.752 0.633 0.917 0.583 CB 1.788 25 residues pruned to eliminate duplicates Z: 9 9.190 1.894 0.416 0.800 1.000 0.750 CB 0.931 9 residues pruned to eliminate duplicates Z: 13 12.438 1.710 0.721 0.731 0.667 0.583 N 1.486 13 residues pruned to eliminate duplicates Z: 7 12.049 1.828 0.703 0.754 1.000 0.333 CB 1.261 7 residues pruned to eliminate duplicates Z: 6 5.662 1.468 0.721 0.449 0.800 0.200 N 1.320 6 residues pruned to eliminate duplicates Z: 6 3.314 1.231 0.190 0.782 1.000 0.800 CB 0.789 Z: 13 10.113 1.751 0.378 0.678 0.917 0.500 CB 1.120 13 residues pruned to eliminate duplicates Z: 9 6.549 1.733 0.312 0.373 0.875 0.500 CA 1.332 9 residues pruned to eliminate duplicates Z: 7 8.626 1.775 0.384 0.680 1.000 0.833 CB 1.215 7 residues pruned to eliminate duplicates Z: 21 14.444 1.900 0.898 0.349 0.800 0.500 CB 1.319 21 residues pruned to eliminate duplicates Z: 12 11.289 1.906 0.625 0.466 0.909 0.636 CB 1.252 12 residues pruned to eliminate duplicates Z: 7 6.367 1.728 0.214 0.484 1.000 0.333 CB 1.260 7 residues pruned to eliminate duplicates Z: 34 44.440 2.401 0.761 0.587 0.879 0.697 CB 1.915 34 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.052 1.927 0.379 0.733 0.857 0.714 CB 1.488 8 residues pruned to eliminate duplicates Z: 10 6.370 1.731 0.215 0.618 0.889 0.556 CB 1.015 10 residues pruned to eliminate duplicates Z: 8 8.861 1.916 0.191 0.659 0.857 0.714 CB 1.478 10 residues pruned to eliminate duplicates Z: 13 10.872 1.775 0.303 0.627 0.917 0.583 CB 1.314 19 residues pruned to eliminate duplicates Z: 12 10.450 1.767 0.287 0.611 0.909 0.455 CB 1.372 12 residues pruned to eliminate duplicates Z: 10 5.613 1.691 0.338 0.448 0.778 0.556 CB 1.121 10 residues pruned to eliminate duplicates Z: 12 7.868 1.758 0.229 0.605 0.727 0.455 CB 1.367 12 residues pruned to eliminate duplicates Z: 20 14.293 1.936 0.379 0.469 0.895 0.474 CB 1.417 20 residues pruned to eliminate duplicates Z: 30 17.782 1.879 0.558 0.461 0.897 0.483 CB 1.309 25 residues pruned to eliminate duplicates Z: 7 3.855 1.789 -0.076 0.743 0.833 0.500 CB 0.919 7 residues pruned to eliminate duplicates Z: 17 16.130 2.073 0.583 0.484 0.938 0.562 CB 1.332 17 residues pruned to eliminate duplicates Z: 25 16.597 1.914 0.531 0.465 0.917 0.500 CB 1.306 25 residues pruned to eliminate duplicates Z: 42 26.163 2.090 0.530 0.475 0.927 0.561 CB 1.413 42 residues pruned to eliminate duplicates Z: 32 21.111 2.070 0.527 0.514 0.839 0.581 CB 1.411 32 residues pruned to eliminate duplicates Z: 42 24.536 2.012 0.630 0.441 0.902 0.390 CB 1.376 42 residues pruned to eliminate duplicates Z: 29 19.801 2.069 0.570 0.512 0.857 0.607 CB 1.329 29 residues pruned to eliminate duplicates Z: 22 15.259 1.983 0.539 0.410 0.905 0.524 CB 1.326 22 residues pruned to eliminate duplicates Z: 31 23.207 2.061 0.581 0.525 0.900 0.533 CB 1.409 31 residues pruned to eliminate duplicates Z: 34 19.594 2.059 0.520 0.433 0.788 0.485 CB 1.483 34 residues pruned to eliminate duplicates Z: 82 41.161 2.191 0.571 0.450 0.852 0.383 CB 1.642 82 residues pruned to eliminate duplicates Z: 29 17.857 2.062 0.598 0.444 0.821 0.500 CB 1.320 29 residues pruned to eliminate duplicates Z: 19 15.425 2.186 0.900 0.499 0.667 0.556 CB 1.314 19 residues pruned to eliminate duplicates Z: 31 20.088 2.064 0.448 0.520 0.900 0.500 CB 1.338 31 residues pruned to eliminate duplicates Z: 21 20.282 2.145 0.503 0.512 0.950 0.600 CB 1.464 21 residues pruned to eliminate duplicates Z: 31 22.143 2.077 0.490 0.519 0.933 0.500 CB 1.374 31 residues pruned to eliminate duplicates Z: 31 17.408 1.992 0.335 0.503 0.900 0.500 CB 1.323 31 residues pruned to eliminate duplicates Z: 31 23.503 2.060 0.543 0.541 0.933 0.500 CB 1.389 31 residues pruned to eliminate duplicates Z: 15 9.876 2.091 0.177 0.581 0.786 0.500 CB 1.262 15 residues pruned to eliminate duplicates Z: 31 19.162 2.070 0.359 0.524 0.900 0.633 CB 1.350 31 residues pruned to eliminate duplicates Z: 40 19.767 2.014 0.477 0.456 0.795 0.513 CB 1.401 40 residues pruned to eliminate duplicates Z: 42 26.850 2.060 0.497 0.496 0.927 0.634 CB 1.472 42 residues pruned to eliminate duplicates Z: 49 27.197 2.082 0.533 0.482 0.854 0.438 CB 1.466 49 residues pruned to eliminate duplicates Z: 14 11.148 2.104 0.428 0.241 0.923 0.462 CB 1.505 14 residues pruned to eliminate duplicates Z: 20 16.507 2.171 0.434 0.399 0.842 0.368 CB 1.606 20 residues pruned to eliminate duplicates Z: 27 14.886 2.094 0.438 0.332 0.769 0.346 CB 1.515 27 residues pruned to eliminate duplicates Z: 42 26.265 2.101 0.423 0.467 0.951 0.561 CB 1.493 42 residues pruned to eliminate duplicates Z: 37 22.925 2.107 0.433 0.456 0.917 0.472 CB 1.444 37 residues pruned to eliminate duplicates Z: 74 38.795 2.193 0.535 0.456 0.877 0.507 CB 1.608 74 residues pruned to eliminate duplicates Z: 47 22.132 2.058 0.352 0.407 0.870 0.413 CB 1.488 47 residues pruned to eliminate duplicates Z: 48 22.186 2.115 0.440 0.387 0.787 0.298 CB 1.522 48 residues pruned to eliminate duplicates Z: 22 14.293 2.096 0.461 0.474 0.810 0.286 CB 1.292 22 residues pruned to eliminate duplicates Z: 48 48.245 2.336 0.780 0.565 0.872 0.574 CB 1.821 48 residues pruned to eliminate duplicates Z: 11 13.302 2.206 0.386 0.714 0.800 0.300 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 12.732 2.165 0.539 0.612 0.818 0.364 CA 1.267 12 residues pruned to eliminate duplicates Z: 45 49.012 2.343 0.783 0.586 0.909 0.545 CB 1.791 45 residues pruned to eliminate duplicates Z: 46 45.321 2.340 0.748 0.553 0.844 0.578 CB 1.858 46 residues pruned to eliminate duplicates Z: 37 51.489 2.351 1.024 0.581 0.917 0.500 CA 1.821 37 residues pruned to eliminate duplicates Z: 41 44.492 2.308 0.886 0.596 0.800 0.600 CB 1.844 41 residues pruned to eliminate duplicates Z: 24 29.087 2.180 0.973 0.476 0.913 0.652 CA 1.583 24 residues pruned to eliminate duplicates Z: 77 47.285 2.191 0.687 0.562 0.895 0.553 CB 1.544 79 residues pruned to eliminate duplicates Z: 9 22.144 2.128 1.101 0.601 1.000 0.500 CA 1.590 9 residues pruned to eliminate duplicates Z: 46 51.211 2.376 0.860 0.613 0.844 0.644 CB 1.838 46 residues pruned to eliminate duplicates Z: 38 48.314 2.372 0.827 0.638 0.892 0.595 CA 1.805 38 residues pruned to eliminate duplicates Z: 33 36.231 2.277 0.927 0.554 0.781 0.500 CB 1.773 33 residues pruned to eliminate duplicates Z: 38 43.856 2.366 0.996 0.560 0.784 0.622 CB 1.838 38 residues pruned to eliminate duplicates Z: 42 31.104 2.083 0.689 0.528 0.829 0.585 CB 1.619 42 residues pruned to eliminate duplicates Z: 45 49.683 2.362 0.797 0.578 0.886 0.477 CA 1.846 45 residues pruned to eliminate duplicates Z: 44 41.606 2.330 0.622 0.526 0.907 0.512 CA 1.804 44 residues pruned to eliminate duplicates Z: 37 53.739 2.434 0.893 0.642 0.917 0.472 CA 1.856 37 residues pruned to eliminate duplicates Z: 45 50.617 2.350 0.776 0.600 0.909 0.545 CA 1.829 45 residues pruned to eliminate duplicates Z: 37 42.501 2.329 0.767 0.535 0.944 0.528 CA 1.762 37 residues pruned to eliminate duplicates Z: 37 46.488 2.364 0.738 0.542 0.972 0.472 CA 1.861 37 residues pruned to eliminate duplicates Z: 87 46.140 2.142 0.738 0.471 0.849 0.430 CB 1.621 87 residues pruned to eliminate duplicates Z: 83 46.749 2.207 0.614 0.505 0.878 0.561 CB 1.643 83 residues pruned to eliminate duplicates Z: 46 46.757 2.347 0.774 0.580 0.889 0.467 CB 1.743 46 residues pruned to eliminate duplicates Z: 38 49.038 2.331 0.809 0.586 0.946 0.703 CB 1.862 38 residues pruned to eliminate duplicates Z: 45 48.128 2.335 0.828 0.573 0.864 0.477 CA 1.835 45 residues pruned to eliminate duplicates Z: 45 51.016 2.314 0.885 0.572 0.886 0.545 CB 1.856 45 residues pruned to eliminate duplicates Z: 45 51.682 2.343 0.963 0.594 0.864 0.545 CA 1.793 45 residues pruned to eliminate duplicates Z: 46 52.113 2.337 0.910 0.609 0.889 0.622 CB 1.766 46 residues pruned to eliminate duplicates Z: 44 48.386 2.352 0.835 0.567 0.884 0.442 CA 1.813 44 residues pruned to eliminate duplicates Z: 46 53.970 2.328 0.984 0.601 0.889 0.600 CB 1.781 46 residues pruned to eliminate duplicates Z: 37 43.988 2.367 0.814 0.626 0.806 0.528 CB 1.882 37 residues pruned to eliminate duplicates Z: 45 53.718 2.358 0.798 0.597 0.955 0.545 CA 1.825 45 residues pruned to eliminate duplicates Z: 44 55.076 2.371 0.928 0.591 0.930 0.465 CA 1.810 44 residues pruned to eliminate duplicates Z: 81 47.969 2.196 0.677 0.487 0.887 0.512 CB 1.662 81 residues pruned to eliminate duplicates Z: 46 48.947 2.354 0.760 0.600 0.911 0.444 CB 1.757 46 residues pruned to eliminate duplicates Z: 46 46.419 2.332 0.762 0.582 0.867 0.600 CA 1.795 46 residues pruned to eliminate duplicates Z: 50 49.670 2.265 0.860 0.572 0.918 0.633 CB 1.710 50 residues pruned to eliminate duplicates Z: 46 53.894 2.323 0.791 0.631 0.956 0.622 CA 1.787 46 residues pruned to eliminate duplicates Z: 47 48.608 2.301 0.918 0.555 0.870 0.587 CA 1.770 47 residues pruned to eliminate duplicates 6 1.792 1.644 0.472 0.100 0.600 0.200 CB 0.920 ? Z: 30 12.556 1.892 0.509 0.398 0.862 0.414 CB 1.054 30 residues pruned to eliminate duplicates Z: 36 17.578 2.003 0.539 0.499 0.829 0.571 CB 1.165 37 residues pruned to eliminate duplicates Z: 9 12.790 1.925 0.752 0.725 0.875 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 9 15.073 2.009 0.776 0.691 1.000 0.500 CB 1.253 9 residues pruned to eliminate duplicates Z: 36 17.855 1.911 0.636 0.512 0.886 0.571 CB 1.077 34 residues pruned to eliminate duplicates Z: 8 13.938 1.835 0.823 0.701 1.000 0.143 CB 1.312 8 residues pruned to eliminate duplicates Z: 33 21.718 1.988 0.621 0.557 0.938 0.625 CB 1.202 33 residues pruned to eliminate duplicates Z: 26 10.796 1.898 0.449 0.413 0.840 0.440 CB 1.023 26 residues pruned to eliminate duplicates Z: 22 8.445 1.835 0.323 0.307 0.762 0.286 CB 1.235 22 residues pruned to eliminate duplicates Z: 29 10.959 1.939 0.358 0.371 0.786 0.321 CB 1.149 29 residues pruned to eliminate duplicates Z: 34 17.703 1.965 0.554 0.501 0.879 0.424 CB 1.147 34 residues pruned to eliminate duplicates Z: 22 12.902 1.834 0.708 0.503 0.905 0.524 CB 0.991 22 residues pruned to eliminate duplicates Z: 30 18.036 1.930 0.707 0.540 0.897 0.586 CB 1.090 30 residues pruned to eliminate duplicates Z: 23 14.245 1.877 0.536 0.532 0.909 0.409 CB 1.123 23 residues pruned to eliminate duplicates Z: 32 17.930 1.940 0.733 0.502 0.839 0.581 CB 1.140 32 residues pruned to eliminate duplicates Z: 13 13.500 1.756 0.523 0.748 1.000 0.750 CB 1.167 12 residues pruned to eliminate duplicates Z: 13 10.605 1.739 0.350 0.748 1.000 0.667 CB 1.046 13 residues pruned to eliminate duplicates Z: 33 17.229 1.989 0.504 0.550 0.906 0.562 CB 1.070 33 residues pruned to eliminate duplicates Z: 33 15.847 1.913 0.626 0.449 0.875 0.469 CB 1.085 33 residues pruned to eliminate duplicates Z: 18 14.429 1.927 0.670 0.645 0.941 0.765 CB 1.009 18 residues pruned to eliminate duplicates Z: 29 16.748 1.962 0.509 0.563 0.893 0.607 CB 1.126 29 residues pruned to eliminate duplicates Z: 32 17.488 1.993 0.577 0.530 0.839 0.516 CB 1.156 32 residues pruned to eliminate duplicates Z: 35 19.015 1.976 0.669 0.528 0.912 0.559 CB 1.055 37 residues pruned to eliminate duplicates Z: 11 14.423 1.780 0.809 0.867 1.000 0.700 CB 1.037 10 residues pruned to eliminate duplicates Z: 11 14.603 1.829 0.797 0.919 0.900 0.700 CB 1.100 11 residues pruned to eliminate duplicates Z: 6 2.466 1.433 0.528 0.186 0.800 0.400 CA 0.918 6 residues pruned to eliminate duplicates Z: 15 8.695 1.875 0.311 0.559 0.786 0.429 CB 1.136 15 residues pruned to eliminate duplicates Z: 11 9.683 1.825 0.486 0.658 0.800 0.200 CB 1.218 11 residues pruned to eliminate duplicates Z: 14 9.876 1.932 0.546 0.510 0.846 0.615 CB 1.073 14 residues pruned to eliminate duplicates Z: 9 6.377 1.843 0.434 0.408 0.875 0.500 CB 1.074 9 residues pruned to eliminate duplicates Z: 17 8.761 1.823 0.379 0.478 0.875 0.562 CB 1.019 17 residues pruned to eliminate duplicates Z: 16 11.497 1.926 0.595 0.609 0.800 0.533 CB 1.089 16 residues pruned to eliminate duplicates Z: 13 7.300 1.842 0.223 0.504 0.917 0.583 CB 1.016 13 residues pruned to eliminate duplicates Z: 11 8.559 1.741 0.368 0.645 0.900 0.800 CB 1.103 11 residues pruned to eliminate duplicates Z: 49 58.088 2.395 0.802 0.687 0.958 0.542 CB 1.708 49 residues pruned to eliminate duplicates Z: 10 19.013 2.128 0.420 0.811 1.000 0.444 CB 1.600 10 residues pruned to eliminate duplicates Z: 11 14.214 1.869 0.418 0.766 0.900 0.400 CB 1.488 10 residues pruned to eliminate duplicates Z: 11 14.742 2.041 0.358 0.704 0.900 0.500 CB 1.553 11 residues pruned to eliminate duplicates Z: 48 61.200 2.417 0.962 0.699 0.936 0.638 CB 1.678 50 residues pruned to eliminate duplicates Z: 12 18.775 1.993 0.414 0.813 1.000 0.727 CB 1.529 11 residues pruned to eliminate duplicates Z: 10 19.275 2.049 0.548 0.703 1.000 0.778 CB 1.684 10 residues pruned to eliminate duplicates Z: 49 54.580 2.395 0.786 0.683 0.917 0.646 CB 1.699 49 residues pruned to eliminate duplicates Z: 49 58.793 2.393 0.850 0.686 0.958 0.583 CB 1.686 49 residues pruned to eliminate duplicates Z: 22 38.178 2.318 0.836 0.745 0.952 0.619 CB 1.651 22 residues pruned to eliminate duplicates Z: 49 55.436 2.382 0.843 0.685 0.917 0.500 CB 1.678 49 residues pruned to eliminate duplicates Z: 49 56.043 2.386 0.839 0.677 0.938 0.625 CB 1.670 49 residues pruned to eliminate duplicates Z: 49 53.945 2.360 0.805 0.702 0.938 0.625 CB 1.622 49 residues pruned to eliminate duplicates Z: 50 55.974 2.344 0.880 0.672 0.918 0.673 CB 1.687 50 residues pruned to eliminate duplicates Z: 49 53.819 2.389 0.787 0.675 0.917 0.604 CB 1.688 49 residues pruned to eliminate duplicates Z: 49 53.435 2.378 0.796 0.673 0.917 0.667 CB 1.679 49 residues pruned to eliminate duplicates Z: 47 51.193 2.331 0.777 0.687 0.935 0.522 CB 1.643 47 residues pruned to eliminate duplicates Z: 47 59.492 2.382 0.877 0.684 0.978 0.587 CB 1.694 47 residues pruned to eliminate duplicates Z: 13 28.694 2.280 0.907 0.788 0.917 0.500 CA 1.614 13 residues pruned to eliminate duplicates Z: 49 45.892 2.345 0.645 0.687 0.875 0.667 CB 1.652 49 residues pruned to eliminate duplicates Z: 49 53.771 2.385 0.751 0.679 0.917 0.625 CB 1.719 49 residues pruned to eliminate duplicates Z: 41 53.858 2.385 0.823 0.683 0.975 0.550 CB 1.698 41 residues pruned to eliminate duplicates Z: 49 54.274 2.373 0.733 0.673 0.938 0.562 CB 1.732 49 residues pruned to eliminate duplicates Z: 49 59.645 2.362 0.818 0.703 0.979 0.646 CB 1.701 49 residues pruned to eliminate duplicates Z: 40 57.394 2.419 0.902 0.712 0.974 0.590 CB 1.692 40 residues pruned to eliminate duplicates Z: 49 59.175 2.375 0.882 0.694 0.958 0.688 CB 1.671 49 residues pruned to eliminate duplicates Z: 49 52.683 2.346 0.814 0.695 0.917 0.562 CB 1.631 49 residues pruned to eliminate duplicates Z: 50 58.103 2.371 0.875 0.664 0.939 0.633 CB 1.709 50 residues pruned to eliminate duplicates Z: 48 59.758 2.405 0.899 0.704 0.936 0.638 CB 1.693 48 residues pruned to eliminate duplicates Z: 49 54.482 2.379 0.806 0.671 0.917 0.542 CB 1.705 49 residues pruned to eliminate duplicates Z: 49 54.565 2.361 0.888 0.675 0.917 0.625 CB 1.640 49 residues pruned to eliminate duplicates Z: 49 54.702 2.355 0.824 0.685 0.938 0.542 CB 1.654 49 residues pruned to eliminate duplicates Z: 47 59.966 2.421 0.898 0.704 0.957 0.522 CB 1.671 47 residues pruned to eliminate duplicates Z: 47 62.644 2.422 0.883 0.710 1.000 0.609 CB 1.674 47 residues pruned to eliminate duplicates Z: 48 60.702 2.393 0.977 0.692 0.936 0.596 CB 1.678 48 residues pruned to eliminate duplicates Z: 18 40.817 2.466 1.011 0.856 0.941 0.529 CB 1.564 18 residues pruned to eliminate duplicates Z: 48 58.906 2.370 0.947 0.696 0.936 0.553 CB 1.662 48 residues pruned to eliminate duplicates Z: 49 60.994 2.388 0.950 0.677 0.958 0.500 CB 1.676 49 residues pruned to eliminate duplicates Z: 49 55.180 2.332 0.881 0.689 0.958 0.542 CB 1.593 49 residues pruned to eliminate duplicates Z: 49 55.029 2.359 0.799 0.690 0.938 0.542 CB 1.678 49 residues pruned to eliminate duplicates Z: 50 53.998 2.341 0.894 0.675 0.898 0.571 CB 1.650 50 residues pruned to eliminate duplicates Z: 49 56.507 2.381 0.932 0.684 0.896 0.625 CB 1.671 49 residues pruned to eliminate duplicates Z: 13 12.110 1.901 0.652 0.540 0.833 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 40 61.248 2.423 1.023 0.715 0.974 0.410 CB 1.691 40 residues pruned to eliminate duplicates Z: 49 62.207 2.387 0.887 0.704 0.979 0.625 CB 1.690 49 residues pruned to eliminate duplicates Z: 48 61.911 2.395 1.012 0.702 0.957 0.532 CB 1.628 48 residues pruned to eliminate duplicates Z: 37 32.145 2.341 0.605 0.544 0.917 0.750 CB 1.491 37 residues pruned to eliminate duplicates Z: 41 37.009 2.302 0.667 0.581 0.975 0.725 CB 1.447 41 residues pruned to eliminate duplicates Z: 39 34.836 2.265 0.660 0.519 0.947 0.658 CB 1.556 39 residues pruned to eliminate duplicates Z: 37 38.678 2.364 0.778 0.548 0.944 0.722 CB 1.551 37 residues pruned to eliminate duplicates Z: 12 27.061 2.366 0.895 0.844 0.909 0.909 CB 1.490 12 residues pruned to eliminate duplicates Z: 12 33.253 2.326 1.138 0.875 1.000 0.909 CB 1.466 12 residues pruned to eliminate duplicates Z: 38 37.692 2.339 0.765 0.540 0.919 0.703 CB 1.571 38 residues pruned to eliminate duplicates Z: 27 33.106 2.307 0.669 0.580 1.000 0.731 CB 1.562 27 residues pruned to eliminate duplicates Z: 38 35.741 2.307 0.754 0.547 0.946 0.730 CB 1.465 38 residues pruned to eliminate duplicates Z: 37 40.858 2.363 0.837 0.541 0.944 0.722 CB 1.596 37 residues pruned to eliminate duplicates Z: 15 20.541 2.163 0.663 0.693 0.929 0.786 CA 1.377 15 residues pruned to eliminate duplicates Z: 41 32.025 2.275 0.544 0.575 0.925 0.700 CB 1.450 41 residues pruned to eliminate duplicates Z: 42 32.123 2.246 0.562 0.549 0.951 0.659 CB 1.432 42 residues pruned to eliminate duplicates Z: 42 33.729 2.234 0.638 0.565 0.976 0.707 CB 1.386 42 residues pruned to eliminate duplicates Z: 37 38.747 2.362 0.721 0.560 0.944 0.694 CB 1.587 41 residues pruned to eliminate duplicates Z: 6 7.907 2.178 0.226 0.358 1.000 0.200 CB 1.544 6 residues pruned to eliminate duplicates Z: 38 28.336 2.250 0.730 0.480 0.838 0.595 CB 1.457 38 residues pruned to eliminate duplicates Z: 26 34.952 2.358 0.621 0.598 1.000 0.720 CB 1.665 26 residues pruned to eliminate duplicates Z: 38 37.039 2.334 0.736 0.537 0.946 0.784 CB 1.533 38 residues pruned to eliminate duplicates Z: 38 36.122 2.328 0.725 0.558 0.919 0.676 CB 1.521 38 residues pruned to eliminate duplicates Z: 38 37.275 2.323 0.727 0.538 0.946 0.703 CB 1.556 38 residues pruned to eliminate duplicates Z: 38 33.618 2.315 0.677 0.545 0.892 0.703 CB 1.527 37 residues pruned to eliminate duplicates Z: 7 8.347 1.736 1.180 0.429 0.833 0.667 N 1.163 7 residues pruned to eliminate duplicates Z: 38 34.533 2.248 0.736 0.523 0.919 0.622 CB 1.547 38 residues pruned to eliminate duplicates Z: 13 13.889 2.264 0.704 0.535 0.833 0.583 CB 1.205 13 residues pruned to eliminate duplicates Z: 38 35.360 2.331 0.686 0.523 0.946 0.622 CB 1.528 38 residues pruned to eliminate duplicates Z: 14 29.618 2.239 0.632 0.746 1.000 0.538 CA 1.805 14 residues pruned to eliminate duplicates Z: 46 43.292 2.269 0.646 0.602 0.911 0.511 CB 1.721 46 residues pruned to eliminate duplicates Z: 46 46.693 2.279 0.596 0.605 0.956 0.578 CB 1.813 46 residues pruned to eliminate duplicates Z: 47 41.012 2.277 0.594 0.594 0.891 0.587 CB 1.709 47 residues pruned to eliminate duplicates Z: 47 44.410 2.278 0.623 0.568 0.957 0.522 CA 1.733 47 residues pruned to eliminate duplicates Z: 17 22.494 2.198 0.511 0.576 0.938 0.562 CB 1.679 17 residues pruned to eliminate duplicates Z: 45 50.804 2.308 0.690 0.622 0.977 0.568 CA 1.792 45 residues pruned to eliminate duplicates Z: 47 42.040 2.241 0.587 0.592 0.935 0.674 CA 1.708 47 residues pruned to eliminate duplicates Z: 46 44.352 2.270 0.603 0.587 0.956 0.600 CA 1.749 46 residues pruned to eliminate duplicates Z: 45 45.963 2.292 0.601 0.604 0.955 0.614 CA 1.792 45 residues pruned to eliminate duplicates Z: 38 42.499 2.246 0.784 0.602 0.946 0.649 CB 1.673 38 residues pruned to eliminate duplicates Z: 47 43.383 2.261 0.649 0.561 0.935 0.630 CA 1.729 47 residues pruned to eliminate duplicates Z: 38 34.610 2.228 0.537 0.578 0.865 0.622 CA 1.782 38 residues pruned to eliminate duplicates Z: 46 47.014 2.274 0.750 0.616 0.911 0.511 CA 1.732 46 residues pruned to eliminate duplicates Z: 42 40.505 2.247 0.690 0.553 0.927 0.512 CB 1.707 42 residues pruned to eliminate duplicates Z: 36 45.914 2.326 0.806 0.583 0.971 0.743 CA 1.756 36 residues pruned to eliminate duplicates Z: 43 44.027 2.216 0.864 0.525 0.976 0.548 CB 1.643 43 residues pruned to eliminate duplicates Z: 31 37.080 2.312 0.852 0.546 0.967 0.567 CA 1.563 31 residues pruned to eliminate duplicates Z: 39 39.616 2.235 0.807 0.585 0.868 0.553 CB 1.690 39 residues pruned to eliminate duplicates Z: 45 45.018 2.228 0.814 0.546 0.955 0.523 CA 1.682 45 residues pruned to eliminate duplicates Z: 47 51.273 2.281 0.784 0.611 0.957 0.587 CA 1.748 47 residues pruned to eliminate duplicates Z: 10 19.378 2.045 0.631 0.848 1.000 0.556 CA 1.437 10 residues pruned to eliminate duplicates Z: 42 39.740 2.223 0.741 0.530 0.927 0.610 CB 1.680 42 residues pruned to eliminate duplicates Z: 46 46.328 2.287 0.678 0.579 0.911 0.622 CA 1.830 46 residues pruned to eliminate duplicates Z: 45 39.230 2.201 0.693 0.524 0.932 0.545 CA 1.663 45 residues pruned to eliminate duplicates Z: 46 51.456 2.299 0.768 0.605 0.978 0.622 CA 1.747 46 residues pruned to eliminate duplicates Z: 47 40.123 2.217 0.693 0.523 0.935 0.587 CA 1.648 47 residues pruned to eliminate duplicates Z: 45 38.826 2.227 0.661 0.578 0.886 0.591 CA 1.656 45 residues pruned to eliminate duplicates Z: 45 39.026 2.246 0.694 0.545 0.909 0.614 CA 1.628 45 residues pruned to eliminate duplicates Z: 27 31.301 2.255 0.636 0.517 0.923 0.731 CA 1.773 27 residues pruned to eliminate duplicates Z: 26 33.194 2.263 0.681 0.567 0.960 0.600 CA 1.704 26 residues pruned to eliminate duplicates Z: 48 47.000 2.280 0.783 0.553 0.936 0.553 CA 1.710 48 residues pruned to eliminate duplicates Z: 32 46.630 2.316 0.920 0.604 0.935 0.548 CB 1.823 32 residues pruned to eliminate duplicates Z: 24 18.651 2.055 0.593 0.499 0.913 0.565 CB 1.302 24 residues pruned to eliminate duplicates Z: 37 39.212 2.283 0.692 0.549 0.917 0.583 CB 1.760 37 residues pruned to eliminate duplicates Z: 27 35.252 2.288 0.765 0.587 0.923 0.769 CA 1.706 27 residues pruned to eliminate duplicates Z: 46 43.874 2.292 0.696 0.561 0.911 0.756 CA 1.739 46 residues pruned to eliminate duplicates Z: 44 42.746 2.280 0.673 0.533 0.953 0.512 CA 1.734 44 residues pruned to eliminate duplicates Z: 46 49.130 2.302 0.701 0.612 0.956 0.578 CA 1.761 46 residues pruned to eliminate duplicates Z: 46 50.069 2.323 0.710 0.611 0.956 0.578 CA 1.770 46 residues pruned to eliminate duplicates Z: 7 8.818 1.968 0.484 0.514 1.000 0.667 CB 1.216 7 residues pruned to eliminate duplicates Z: 7 4.531 1.461 0.505 0.439 0.833 0.667 CA 1.075 7 residues pruned to eliminate duplicates Z: 6 4.731 1.944 0.348 0.554 1.000 0.800 CB 0.766 6 residues pruned to eliminate duplicates Z: 61 38.493 2.146 0.718 0.482 0.917 0.533 CB 1.498 61 residues pruned to eliminate duplicates Z: 19 12.953 2.101 0.402 0.489 0.833 0.611 CB 1.258 19 residues pruned to eliminate duplicates Z: 33 25.037 2.051 0.642 0.525 0.906 0.625 CB 1.415 33 residues pruned to eliminate duplicates Z: 36 21.951 2.008 0.656 0.486 0.886 0.486 CB 1.277 36 residues pruned to eliminate duplicates Z: 40 25.585 2.053 0.586 0.548 0.949 0.462 CB 1.265 40 residues pruned to eliminate duplicates Z: 14 13.258 2.125 0.513 0.512 0.923 0.462 CB 1.224 14 residues pruned to eliminate duplicates Z: 14 14.688 2.082 0.489 0.533 0.923 0.538 CB 1.378 14 residues pruned to eliminate duplicates Z: 40 24.907 2.039 0.606 0.529 0.897 0.590 CB 1.319 40 residues pruned to eliminate duplicates Z: 21 11.806 1.999 0.413 0.433 0.900 0.550 CB 1.113 21 residues pruned to eliminate duplicates Z: 33 22.306 2.062 0.557 0.535 0.906 0.500 CB 1.309 33 residues pruned to eliminate duplicates Z: 14 13.197 2.100 0.592 0.512 0.923 0.615 CB 1.172 14 residues pruned to eliminate duplicates Z: 18 16.956 2.157 0.452 0.532 0.882 0.529 CB 1.442 18 residues pruned to eliminate duplicates Z: 39 20.306 2.015 0.551 0.478 0.868 0.500 CB 1.240 39 residues pruned to eliminate duplicates Z: 42 24.472 1.995 0.748 0.489 0.878 0.585 CB 1.261 42 residues pruned to eliminate duplicates Z: 39 26.030 2.058 0.632 0.553 0.921 0.500 CB 1.296 39 residues pruned to eliminate duplicates Z: 36 22.580 2.023 0.662 0.510 0.857 0.371 CB 1.312 36 residues pruned to eliminate duplicates Z: 22 16.639 2.009 0.666 0.522 0.810 0.476 CB 1.311 22 residues pruned to eliminate duplicates Z: 40 20.479 1.998 0.615 0.434 0.846 0.487 CB 1.286 40 residues pruned to eliminate duplicates Z: 77 39.234 2.114 0.682 0.512 0.842 0.566 CB 1.486 77 residues pruned to eliminate duplicates Z: 28 15.082 1.923 0.511 0.441 0.778 0.481 CB 1.365 28 residues pruned to eliminate duplicates Z: 30 15.031 1.949 0.543 0.346 0.828 0.483 CB 1.326 30 residues pruned to eliminate duplicates Z: 39 22.601 1.990 0.633 0.498 0.842 0.447 CB 1.343 39 residues pruned to eliminate duplicates Z: 36 20.844 1.984 0.612 0.547 0.829 0.543 CB 1.270 36 residues pruned to eliminate duplicates Z: 33 24.833 2.042 0.708 0.560 0.906 0.469 CB 1.310 33 residues pruned to eliminate duplicates Z: 24 19.994 1.916 0.937 0.507 0.913 0.435 CB 1.221 24 residues pruned to eliminate duplicates Z: 21 21.569 2.024 0.806 0.584 0.950 0.600 CB 1.281 21 residues pruned to eliminate duplicates Z: 22 22.797 2.032 0.913 0.561 0.905 0.524 CB 1.333 22 residues pruned to eliminate duplicates Z: 24 17.811 1.918 0.890 0.473 0.783 0.435 CB 1.346 24 residues pruned to eliminate duplicates Z: 22 22.191 1.998 0.741 0.558 0.952 0.667 CB 1.381 22 residues pruned to eliminate duplicates Z: 34 25.372 2.043 0.777 0.545 0.909 0.576 CB 1.281 34 residues pruned to eliminate duplicates Z: 24 21.201 1.931 0.918 0.531 0.826 0.609 CB 1.401 24 residues pruned to eliminate duplicates Z: 24 21.443 1.954 0.798 0.536 0.913 0.609 CB 1.346 24 residues pruned to eliminate duplicates Z: 10 22.192 2.047 0.763 0.910 0.889 0.778 CA 1.635 10 residues pruned to eliminate duplicates Z: 27 20.367 1.904 0.558 0.567 0.962 0.654 CB 1.312 27 residues pruned to eliminate duplicates Z: 23 22.848 2.051 0.639 0.565 0.955 0.682 CB 1.425 23 residues pruned to eliminate duplicates Z: 25 24.300 1.955 0.615 0.635 1.000 0.708 CB 1.384 25 residues pruned to eliminate duplicates Z: 19 20.883 2.065 0.658 0.581 0.944 0.833 CB 1.408 19 residues pruned to eliminate duplicates Z: 25 20.707 1.946 0.532 0.573 0.958 0.792 CB 1.379 25 residues pruned to eliminate duplicates Z: 19 21.760 2.099 0.669 0.607 1.000 0.722 CB 1.323 19 residues pruned to eliminate duplicates Z: 18 20.366 2.166 0.599 0.612 0.941 0.706 CB 1.362 18 residues pruned to eliminate duplicates Z: 31 17.067 1.820 0.576 0.484 0.867 0.667 CB 1.275 31 residues pruned to eliminate duplicates Z: 17 28.507 2.192 0.697 0.749 1.000 0.812 CB 1.534 17 residues pruned to eliminate duplicates Z: 31 20.995 1.898 0.674 0.529 0.933 0.667 CB 1.256 34 residues pruned to eliminate duplicates Z: 13 18.497 2.138 0.585 0.700 0.917 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 17 27.696 2.189 0.723 0.726 1.000 0.625 CB 1.497 17 residues pruned to eliminate duplicates Z: 19 19.937 2.123 0.526 0.631 0.944 0.667 CB 1.358 19 residues pruned to eliminate duplicates Z: 19 17.274 2.018 0.605 0.606 1.000 0.833 CB 1.136 19 residues pruned to eliminate duplicates Z: 49 45.555 2.222 0.705 0.694 0.917 0.729 CB 1.586 75 residues pruned to eliminate duplicates Z: 15 25.382 2.176 0.619 0.763 1.000 0.571 CB 1.524 15 residues pruned to eliminate duplicates Z: 48 50.823 2.261 0.797 0.705 0.957 0.660 CB 1.582 46 residues pruned to eliminate duplicates Z: 12 19.093 2.033 0.840 0.761 0.909 0.455 CB 1.342 12 residues pruned to eliminate duplicates Z: 40 40.730 2.163 0.776 0.678 0.949 0.667 CB 1.519 45 residues pruned to eliminate duplicates Z: 10 13.255 2.219 0.269 0.754 0.889 0.444 CB 1.408 10 residues pruned to eliminate duplicates Z: 37 37.052 2.244 0.739 0.648 0.889 0.639 CB 1.551 37 residues pruned to eliminate duplicates Z: 39 39.537 2.202 0.713 0.657 0.974 0.632 CB 1.510 39 residues pruned to eliminate duplicates Z: 39 37.859 2.199 0.718 0.667 0.921 0.579 CB 1.513 39 residues pruned to eliminate duplicates Z: 38 42.984 2.221 0.804 0.664 0.973 0.622 CB 1.558 41 residues pruned to eliminate duplicates Z: 12 23.846 2.062 0.969 0.831 1.000 0.545 CA 1.330 12 residues pruned to eliminate duplicates Z: 36 44.293 2.247 0.769 0.658 1.000 0.600 CB 1.627 36 residues pruned to eliminate duplicates Z: 37 42.780 2.236 0.887 0.663 0.944 0.639 CB 1.539 37 residues pruned to eliminate duplicates Z: 34 45.584 2.210 0.774 0.685 1.000 0.606 CA 1.708 34 residues pruned to eliminate duplicates Z: 37 38.332 2.214 0.721 0.654 0.917 0.556 CB 1.585 37 residues pruned to eliminate duplicates Z: 37 41.777 2.248 0.798 0.660 0.944 0.583 CB 1.573 37 residues pruned to eliminate duplicates Z: 37 46.419 2.219 0.906 0.677 0.972 0.611 CB 1.599 40 residues pruned to eliminate duplicates Z: 20 41.510 2.235 0.831 0.903 0.947 0.526 CB 1.751 20 residues pruned to eliminate duplicates Z: 39 39.635 2.171 0.753 0.659 0.947 0.474 CB 1.539 39 residues pruned to eliminate duplicates Z: 36 43.730 2.243 0.863 0.676 0.914 0.600 CB 1.645 36 residues pruned to eliminate duplicates Z: 39 42.719 2.199 0.847 0.677 0.947 0.553 CB 1.530 39 residues pruned to eliminate duplicates Z: 39 44.097 2.212 0.942 0.668 0.947 0.632 CB 1.506 39 residues pruned to eliminate duplicates Z: 33 49.513 2.329 0.872 0.713 0.969 0.469 CB 1.708 33 residues pruned to eliminate duplicates Z: 37 45.668 2.205 0.902 0.686 0.972 0.722 CB 1.573 37 residues pruned to eliminate duplicates Z: 21 39.940 2.256 0.951 0.857 0.950 0.650 CB 1.574 21 residues pruned to eliminate duplicates Z: 37 41.992 2.242 1.025 0.662 0.889 0.528 CB 1.493 37 residues pruned to eliminate duplicates Z: 35 46.397 2.270 0.963 0.677 0.941 0.500 CB 1.612 35 residues pruned to eliminate duplicates Z: 36 43.657 2.273 0.972 0.665 0.914 0.429 CB 1.545 36 residues pruned to eliminate duplicates Z: 40 38.895 2.183 0.825 0.652 0.974 0.487 CB 1.393 40 residues pruned to eliminate duplicates Z: 41 41.915 2.114 0.906 0.649 0.925 0.475 CB 1.548 41 residues pruned to eliminate duplicates Z: 35 44.085 2.277 0.923 0.672 0.912 0.471 CB 1.615 35 residues pruned to eliminate duplicates Z: 14 16.264 1.932 0.649 0.650 0.923 0.846 CB 1.334 14 residues pruned to eliminate duplicates Z: 17 10.646 1.721 0.520 0.487 0.812 0.750 CB 1.269 17 residues pruned to eliminate duplicates Z: 33 24.319 1.908 0.718 0.525 0.906 0.625 CB 1.412 33 residues pruned to eliminate duplicates Z: 16 11.824 1.799 0.537 0.587 0.867 0.733 CB 1.173 16 residues pruned to eliminate duplicates Z: 17 15.407 1.750 0.690 0.559 1.000 0.688 CB 1.229 16 residues pruned to eliminate duplicates Z: 6 8.824 1.982 0.537 0.473 1.000 0.400 CB 1.332 6 residues pruned to eliminate duplicates Z: 15 16.263 1.791 0.623 0.620 1.000 0.786 CB 1.335 16 residues pruned to eliminate duplicates Z: 6 2.639 1.299 0.688 0.352 1.000 0.800 CB 0.632 6 residues pruned to eliminate duplicates Z: 18 11.716 1.689 0.668 0.508 0.941 0.765 CB 1.063 18 residues pruned to eliminate duplicates Z: 17 11.251 1.762 0.386 0.594 0.938 0.625 CB 1.123 17 residues pruned to eliminate duplicates Z: 15 13.834 1.887 0.524 0.613 0.929 0.786 CB 1.244 15 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 15 B: 7 C: 120 D: 48 E: 38 F: 79 G: 48 H: 14 CC for partial structure against native data = 37.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.623, Connect. = 0.766 for dens.mod. cycle 1 = 0.302, Contrast = 0.694, Connect. = 0.785 for dens.mod. cycle 2 = 0.303, Contrast = 0.860, Connect. = 0.816 for dens.mod. cycle 3 = 0.302, Contrast = 0.866, Connect. = 0.818 for dens.mod. cycle 4 = 0.303, Contrast = 0.881, Connect. = 0.819 for dens.mod. cycle 5 = 0.302, Contrast = 0.881, Connect. = 0.820 for dens.mod. cycle 6 = 0.302, Contrast = 0.885, Connect. = 0.821 for dens.mod. cycle 7 = 0.302, Contrast = 0.883, Connect. = 0.821 for dens.mod. cycle 8 = 0.302, Contrast = 0.883, Connect. = 0.822 for dens.mod. cycle 9 = 0.302, Contrast = 0.881, Connect. = 0.822 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.41 - 3.49 - 3.05 - 2.76 - 2.56 - 2.41 - 2.28 - 2.18 - 2.09 - 2.02 0.717 0.757 0.727 0.688 0.631 0.614 0.575 0.505 0.427 0.408 0.830 0.888 0.873 0.823 0.760 0.722 0.670 0.581 0.487 0.464 N 4041 4069 4002 4184 4052 3954 4274 4000 4162 3626 Estimated mean FOM = 0.607 Pseudo-free CC = 63.59 % Best trace (cycle 4 with CC 37.44%) was saved as ./2h1q-2.0-parrot-noncs/2h1q-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 3.5 - FFTs and peak-searches 15.6 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 670.5 - Tripeptide search 5292.5 - Chain tracing 0.0 - NCS analysis 24.9 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:27:40 Total time: 6008.17 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 100.6 Used memory is bytes: 23098376