++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:53:50 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.ins Phases from ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.phi Native data from ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.hkl Listing output to ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.lst Phases output to ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.phs Poly-Ala trace output to ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 31574 Reflections read from file ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.phi 31574 Reflections read from file ./1zko-1.6-parrot-hancs/1zko-1.6-parrot-hancs.hkl 31574 Unique data, highest resolution = 1.560 Angstroms Anisotropic scaling: intensities multiplied by 0.000457h^2 +0.000067k^2 -0.000225l^2 +0.000000kl +0.000000hl +0.000000hk 741 Reflections with d > 1.760 and 0 in range 1.760 > d > 1.560 added Density sharpening factor set to 1.41 Fourier grid = 128 x 128 x 34 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.818 = 0.300, Contrast = 0.270, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.356, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.450, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.476, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.496, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.506, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.518, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.525, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.533, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.537, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1828 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 339 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.315 2.104 0.818 0.432 1.000 0.625 CB 1.420 B: 10 12.748 1.814 0.839 0.505 0.889 0.556 CB 1.426 10 residues pruned to eliminate duplicates C: 10 18.104 1.889 0.748 0.840 1.000 0.778 CA 1.363 D: 10 10.441 1.647 0.422 0.859 0.889 0.889 CB 1.230 E: 27 25.800 2.067 0.802 0.557 0.923 0.692 CB 1.393 F: 16 21.472 2.144 0.875 0.609 0.933 0.800 CB 1.333 7 residues pruned to eliminate duplicates G: 41 31.071 2.055 0.946 0.537 0.875 0.600 CB 1.355 27 residues pruned to eliminate duplicates H: 11 18.080 1.705 0.924 0.905 1.000 0.900 CB 1.241 10 residues pruned to eliminate duplicates I: 21 25.064 2.139 0.906 0.479 0.950 0.650 CB 1.478 14 residues pruned to eliminate duplicates J: 32 26.493 2.123 0.914 0.435 0.903 0.677 CB 1.386 K: 11 7.789 1.857 0.706 0.334 0.700 0.500 CB 1.331 11 residues pruned to eliminate duplicates L: 10 19.588 1.764 0.929 0.924 1.000 1.000 CB 1.348 10 residues pruned to eliminate duplicates M: 18 26.683 2.142 0.939 0.603 0.941 0.765 CB 1.501 18 residues pruned to eliminate duplicates N: 45 31.097 2.024 0.840 0.501 0.932 0.568 CB 1.350 32 residues pruned to eliminate duplicates O: 6 6.325 1.804 0.608 0.476 0.800 0.600 C 1.248 6 residues pruned to eliminate duplicates P: 20 20.225 2.042 0.701 0.621 0.947 0.632 CB 1.258 Q: 16 8.394 1.792 0.394 0.520 0.933 0.467 CB 0.911 5 residues pruned to eliminate duplicates R: 11 18.505 1.724 1.129 0.885 0.900 0.800 CB 1.280 11 residues pruned to eliminate duplicates S: 8 13.306 1.975 0.499 0.897 1.000 0.857 CB 1.216 8 residues pruned to eliminate duplicates T: 22 21.425 2.017 0.728 0.460 0.905 0.619 CB 1.545 22 residues pruned to eliminate duplicates U: 12 18.889 1.764 0.911 0.895 1.000 0.818 CB 1.212 12 residues pruned to eliminate duplicates V: 44 30.121 2.033 0.723 0.492 0.953 0.558 CB 1.386 44 residues pruned to eliminate duplicates W: 7 7.706 1.910 0.184 0.788 1.000 0.667 CA 1.080 X: 10 6.871 1.779 0.404 0.528 0.667 0.556 CB 1.338 10 residues pruned to eliminate duplicates Y: 84 34.380 2.016 0.705 0.454 0.904 0.470 CB 1.274 72 residues pruned to eliminate duplicates Z: 21 10.337 1.871 0.859 0.416 0.750 0.500 CB 0.967 21 residues pruned to eliminate duplicates Z: 11 13.114 1.629 0.812 0.891 0.900 0.900 CB 1.122 11 residues pruned to eliminate duplicates Z: 25 25.560 2.100 0.925 0.467 0.958 0.625 CB 1.393 25 residues pruned to eliminate duplicates Z: 7 12.102 2.134 0.282 0.843 0.833 0.833 CA 1.613 Z: 54 35.096 2.017 0.871 0.515 0.943 0.472 CB 1.334 27 residues pruned to eliminate duplicates Z: 6 13.525 2.044 0.288 0.885 1.000 1.000 CB 1.658 6 residues pruned to eliminate duplicates Z: 25 16.748 2.008 0.581 0.448 0.917 0.333 CB 1.240 25 residues pruned to eliminate duplicates Z: 36 20.381 1.979 0.558 0.449 0.886 0.543 CB 1.328 39 residues pruned to eliminate duplicates Z: 15 9.859 1.899 0.499 0.547 0.786 0.500 CB 1.124 15 residues pruned to eliminate duplicates Z: 60 26.738 2.037 0.539 0.421 0.881 0.542 CB 1.367 56 residues pruned to eliminate duplicates Z: 10 16.009 1.720 0.658 0.855 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 19 21.222 2.063 0.653 0.615 0.944 0.778 CB 1.393 18 residues pruned to eliminate duplicates Z: 9 11.353 1.935 0.984 0.470 0.750 0.750 C 1.437 9 residues pruned to eliminate duplicates Z: 17 12.835 1.904 0.810 0.468 0.688 0.500 CB 1.400 Z: 39 22.271 2.045 0.731 0.410 0.842 0.474 CB 1.331 39 residues pruned to eliminate duplicates Z: 21 15.385 1.927 0.661 0.586 0.800 0.650 CB 1.237 21 residues pruned to eliminate duplicates Z: 79 40.006 2.100 0.745 0.505 0.885 0.577 CB 1.391 79 residues pruned to eliminate duplicates Z: 25 25.166 1.973 0.837 0.504 0.958 0.708 CB 1.474 25 residues pruned to eliminate duplicates Z: 10 10.698 1.969 0.618 0.417 0.889 0.444 CB 1.374 10 residues pruned to eliminate duplicates Z: 11 13.234 1.566 0.862 0.915 1.000 1.000 CB 1.014 Z: 9 16.529 2.013 0.738 0.605 1.000 0.500 C 1.512 11 residues pruned to eliminate duplicates Z: 8 15.944 1.904 0.490 0.871 1.000 0.714 C 1.549 8 residues pruned to eliminate duplicates Z: 7 12.842 1.819 0.462 0.862 1.000 0.667 C 1.447 7 residues pruned to eliminate duplicates Z: 46 26.178 2.019 0.612 0.453 0.933 0.467 CB 1.349 46 residues pruned to eliminate duplicates Z: 12 11.806 1.663 0.594 0.912 1.000 0.909 CB 0.951 12 residues pruned to eliminate duplicates Z: 14 21.744 2.103 1.122 0.565 0.846 0.538 CB 1.500 14 residues pruned to eliminate duplicates Z: 26 20.744 1.811 0.712 0.631 0.960 0.560 CB 1.233 26 residues pruned to eliminate duplicates Z: 26 24.839 1.956 0.919 0.657 0.960 0.520 CB 1.191 27 residues pruned to eliminate duplicates Z: 9 7.853 1.978 0.866 0.442 0.875 0.625 CB 0.913 9 residues pruned to eliminate duplicates Z: 9 11.821 1.935 0.271 0.885 1.000 0.875 CB 1.227 9 residues pruned to eliminate duplicates Z: 22 23.700 2.031 0.982 0.468 0.952 0.667 CB 1.394 22 residues pruned to eliminate duplicates Z: 10 12.367 1.653 0.542 0.906 1.000 0.889 CB 1.151 10 residues pruned to eliminate duplicates Z: 8 16.357 2.011 0.623 0.889 0.857 0.714 CB 1.591 8 residues pruned to eliminate duplicates Z: 11 18.245 1.699 0.802 0.921 1.000 0.900 CB 1.326 11 residues pruned to eliminate duplicates Z: 31 19.935 1.977 0.798 0.426 0.867 0.533 CB 1.276 31 residues pruned to eliminate duplicates Z: 7 13.678 1.900 0.705 0.822 1.000 0.500 CA 1.305 7 residues pruned to eliminate duplicates Z: 20 23.282 2.051 0.804 0.569 0.895 0.684 CA 1.510 16 residues pruned to eliminate duplicates Z: 7 10.520 1.911 0.613 0.847 0.833 0.667 CB 1.241 7 residues pruned to eliminate duplicates Z: 50 29.803 1.944 0.824 0.491 0.918 0.490 CB 1.319 45 residues pruned to eliminate duplicates Z: 6 9.384 1.983 0.391 0.842 0.800 0.600 CB 1.417 6 residues pruned to eliminate duplicates Z: 17 10.427 1.908 0.352 0.498 0.938 0.500 CB 1.080 17 residues pruned to eliminate duplicates Z: 30 22.713 2.006 0.712 0.438 0.897 0.483 CB 1.460 30 residues pruned to eliminate duplicates Z: 13 10.485 1.694 0.783 0.571 0.917 0.750 CA 1.021 13 residues pruned to eliminate duplicates Z: 18 18.327 1.981 0.678 0.507 0.941 0.529 CA 1.410 16 residues pruned to eliminate duplicates Z: 14 18.590 2.169 0.865 0.523 0.846 0.615 CB 1.472 14 residues pruned to eliminate duplicates Z: 11 18.329 1.621 0.975 0.854 1.000 1.000 CB 1.337 11 residues pruned to eliminate duplicates Z: 7 10.595 1.644 0.705 0.853 0.833 0.667 O 1.368 7 residues pruned to eliminate duplicates Z: 12 8.350 1.626 0.661 0.308 0.818 0.364 CA 1.410 12 residues pruned to eliminate duplicates Z: 7 17.201 2.114 0.609 0.701 1.000 0.833 CB 1.719 12 residues pruned to eliminate duplicates Z: 43 31.835 2.016 0.802 0.503 0.976 0.595 CB 1.380 43 residues pruned to eliminate duplicates Z: 28 27.604 1.962 0.883 0.612 0.963 0.667 CB 1.343 29 residues pruned to eliminate duplicates Z: 8 7.212 1.808 0.194 0.825 0.857 0.857 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 3.827 1.321 0.846 0.487 0.600 0.600 CA 1.186 6 residues pruned to eliminate duplicates Z: 10 19.288 1.803 0.820 0.913 1.000 1.000 CB 1.386 10 residues pruned to eliminate duplicates Z: 16 16.989 2.037 1.072 0.493 0.867 0.667 CB 1.208 16 residues pruned to eliminate duplicates Z: 56 27.542 2.007 0.756 0.441 0.873 0.564 CB 1.283 56 residues pruned to eliminate duplicates Z: 21 20.589 2.009 0.756 0.542 0.900 0.500 CB 1.392 21 residues pruned to eliminate duplicates Z: 6 5.130 1.816 0.240 0.796 0.600 0.600 CA 1.310 6 residues pruned to eliminate duplicates Z: 29 22.762 1.964 0.857 0.413 0.929 0.536 CB 1.392 29 residues pruned to eliminate duplicates Z: 11 8.742 1.871 0.798 0.466 0.800 0.700 CB 1.064 11 residues pruned to eliminate duplicates Z: 7 7.313 1.924 0.710 0.333 0.667 0.667 CA 1.634 7 residues pruned to eliminate duplicates Z: 34 25.342 2.111 0.895 0.425 0.909 0.576 CB 1.312 34 residues pruned to eliminate duplicates Z: 16 10.957 1.959 0.445 0.406 0.933 0.267 CB 1.181 16 residues pruned to eliminate duplicates Z: 20 20.706 1.960 0.758 0.537 0.895 0.632 CB 1.485 20 residues pruned to eliminate duplicates Z: 15 13.608 1.910 0.744 0.500 0.929 0.571 CB 1.176 15 residues pruned to eliminate duplicates Z: 19 24.668 2.095 0.887 0.603 0.944 0.611 CB 1.412 20 residues pruned to eliminate duplicates Z: 8 8.881 1.876 0.795 0.332 0.857 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 9 17.791 1.935 0.825 0.857 0.875 0.875 CB 1.501 9 residues pruned to eliminate duplicates Z: 18 13.674 1.956 0.902 0.500 0.882 0.647 CB 1.011 18 residues pruned to eliminate duplicates Z: 9 15.230 1.890 0.503 0.838 1.000 0.625 CA 1.417 9 residues pruned to eliminate duplicates Z: 7 4.000 1.736 0.226 0.386 0.667 0.333 CB 1.298 7 residues pruned to eliminate duplicates Z: 7 9.137 1.966 0.484 0.766 0.833 0.667 CB 1.212 7 residues pruned to eliminate duplicates Z: 11 19.555 1.801 0.889 0.834 1.000 0.700 CA 1.363 11 residues pruned to eliminate duplicates Z: 6 11.185 2.007 0.090 0.883 1.000 1.000 CB 1.654 6 residues pruned to eliminate duplicates Z: 73 37.831 2.036 0.794 0.514 0.903 0.514 CB 1.334 73 residues pruned to eliminate duplicates Z: 7 9.131 1.989 0.283 0.798 0.833 0.667 CB 1.351 7 residues pruned to eliminate duplicates Z: 77 37.509 1.998 0.851 0.517 0.908 0.539 CB 1.260 77 residues pruned to eliminate duplicates Z: 40 24.213 1.951 0.856 0.476 0.897 0.590 CB 1.223 40 residues pruned to eliminate duplicates Z: 44 33.528 2.142 0.836 0.482 0.930 0.488 CB 1.423 44 residues pruned to eliminate duplicates Z: 42 21.794 1.990 0.686 0.446 0.878 0.585 CB 1.221 42 residues pruned to eliminate duplicates Z: 7 8.387 1.691 0.404 0.893 1.000 0.667 CB 1.036 7 residues pruned to eliminate duplicates Z: 6 3.134 1.554 0.720 0.323 0.600 0.600 C 1.062 Z: 38 22.069 2.032 0.798 0.485 0.838 0.649 CB 1.203 38 residues pruned to eliminate duplicates Z: 8 14.887 1.931 0.587 0.905 1.000 0.857 CB 1.307 8 residues pruned to eliminate duplicates Z: 6 4.537 1.669 0.471 0.476 0.800 0.400 CB 1.058 Z: 15 13.088 1.996 0.622 0.477 0.857 0.500 CB 1.289 15 residues pruned to eliminate duplicates Z: 14 15.318 2.077 0.710 0.578 0.846 0.692 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 12.699 1.884 0.634 0.868 1.000 0.800 CB 1.348 6 residues pruned to eliminate duplicates Z: 62 29.944 2.046 0.587 0.441 0.951 0.475 CB 1.320 62 residues pruned to eliminate duplicates Z: 53 25.487 2.052 0.768 0.480 0.846 0.577 CB 1.175 53 residues pruned to eliminate duplicates Z: 72 37.978 2.049 0.845 0.521 0.887 0.549 CB 1.315 72 residues pruned to eliminate duplicates Z: 34 22.017 2.015 0.794 0.417 0.818 0.364 CB 1.413 34 residues pruned to eliminate duplicates Z: 11 17.905 1.674 1.000 0.934 1.000 0.900 CB 1.180 11 residues pruned to eliminate duplicates Z: 19 19.774 1.776 0.986 0.722 0.944 0.556 CB 1.145 19 residues pruned to eliminate duplicates Z: 24 19.782 2.035 0.706 0.550 0.870 0.696 CB 1.301 24 residues pruned to eliminate duplicates Z: 8 14.720 2.027 0.546 0.895 1.000 0.857 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 14.669 1.941 0.544 0.922 1.000 0.875 CB 1.217 9 residues pruned to eliminate duplicates Z: 22 22.273 2.054 0.921 0.474 0.952 0.571 CB 1.329 22 residues pruned to eliminate duplicates Z: 9 23.933 1.948 0.977 0.909 1.000 0.875 CB 1.560 9 residues pruned to eliminate duplicates Z: 7 7.169 1.698 0.131 0.848 0.833 0.833 CB 1.356 7 residues pruned to eliminate duplicates Z: 32 25.804 2.037 0.785 0.498 0.968 0.645 CB 1.319 32 residues pruned to eliminate duplicates Z: 7 9.607 1.877 0.880 0.638 0.833 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 31 21.500 2.002 0.733 0.444 0.867 0.467 CB 1.383 31 residues pruned to eliminate duplicates Z: 22 21.549 1.867 0.859 0.634 0.905 0.619 CA 1.321 28 residues pruned to eliminate duplicates Z: 7 3.315 1.473 0.304 0.385 0.833 0.667 CA 0.955 Z: 18 12.792 1.869 0.764 0.511 0.941 0.706 CB 0.989 18 residues pruned to eliminate duplicates 6 1.743 1.517 0.616 0.652 0.800 0.800 CB 0.345 ? Z: 7 12.441 2.043 1.095 0.714 0.833 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 10 4.306 1.889 0.326 0.293 0.778 0.333 CB 0.930 10 residues pruned to eliminate duplicates Z: 8 17.492 1.990 0.792 0.915 1.000 1.000 CB 1.310 8 residues pruned to eliminate duplicates Z: 19 21.838 2.064 0.760 0.587 0.944 0.722 CB 1.381 19 residues pruned to eliminate duplicates Z: 67 31.773 2.050 0.833 0.431 0.879 0.561 CB 1.272 73 residues pruned to eliminate duplicates Z: 7 6.153 1.586 0.460 0.895 1.000 0.833 CB 0.778 7 residues pruned to eliminate duplicates Z: 8 14.582 1.873 0.599 0.878 1.000 0.857 CA 1.335 8 residues pruned to eliminate duplicates Z: 17 13.891 1.736 0.732 0.498 0.875 0.500 CA 1.323 17 residues pruned to eliminate duplicates Z: 7 14.236 2.054 0.541 0.876 1.000 0.833 CB 1.335 7 residues pruned to eliminate duplicates Z: 41 23.315 1.979 0.590 0.473 0.925 0.550 CB 1.301 41 residues pruned to eliminate duplicates Z: 7 7.734 1.784 0.484 0.665 0.833 0.667 CB 1.229 7 residues pruned to eliminate duplicates Z: 18 13.497 1.945 0.675 0.501 0.882 0.471 CB 1.138 18 residues pruned to eliminate duplicates Z: 31 18.860 1.944 0.665 0.443 0.800 0.467 CB 1.410 31 residues pruned to eliminate duplicates Z: 55 31.036 2.044 0.783 0.449 0.889 0.481 CB 1.374 55 residues pruned to eliminate duplicates Z: 26 23.960 2.023 0.905 0.590 0.880 0.760 CB 1.296 26 residues pruned to eliminate duplicates Z: 20 20.037 1.981 0.617 0.627 0.947 0.526 CB 1.344 20 residues pruned to eliminate duplicates Z: 7 11.251 1.978 0.498 0.831 0.833 0.667 CB 1.397 7 residues pruned to eliminate duplicates Z: 9 14.407 1.853 0.630 0.781 1.000 0.875 CB 1.316 9 residues pruned to eliminate duplicates Z: 7 11.722 1.650 1.079 0.760 0.833 0.333 CA 1.328 7 residues pruned to eliminate duplicates Z: 37 23.794 2.061 0.719 0.435 0.917 0.583 CB 1.307 37 residues pruned to eliminate duplicates Z: 12 15.507 1.783 0.739 0.669 1.000 0.818 CA 1.291 12 residues pruned to eliminate duplicates Z: 7 11.574 1.800 0.615 0.853 0.833 0.500 CB 1.442 7 residues pruned to eliminate duplicates Z: 38 23.310 2.035 0.685 0.453 0.892 0.568 CB 1.315 38 residues pruned to eliminate duplicates Z: 19 17.809 2.001 0.549 0.520 0.944 0.611 CA 1.406 19 residues pruned to eliminate duplicates Z: 23 19.571 1.827 0.542 0.551 1.000 0.500 CA 1.409 23 residues pruned to eliminate duplicates Z: 6 9.692 1.915 0.491 0.866 0.800 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 22 27.482 2.020 0.880 0.516 1.000 0.714 CA 1.554 22 residues pruned to eliminate duplicates Z: 18 20.142 1.996 0.906 0.576 0.941 0.588 CB 1.269 18 residues pruned to eliminate duplicates Z: 19 22.485 2.067 0.847 0.616 0.944 0.778 CB 1.317 19 residues pruned to eliminate duplicates Z: 8 13.727 1.802 0.820 0.889 0.857 0.571 C 1.328 8 residues pruned to eliminate duplicates Z: 25 11.531 1.744 0.633 0.381 0.833 0.542 CB 1.126 25 residues pruned to eliminate duplicates Z: 21 21.819 1.951 0.802 0.590 0.900 0.650 CB 1.415 21 residues pruned to eliminate duplicates Z: 10 22.087 1.849 1.085 0.915 1.000 0.778 CB 1.349 17 residues pruned to eliminate duplicates Z: 11 14.351 1.589 0.959 0.907 1.000 0.900 CB 1.036 11 residues pruned to eliminate duplicates Z: 20 22.238 2.016 0.881 0.565 0.895 0.737 CB 1.412 20 residues pruned to eliminate duplicates Z: 28 25.489 1.879 0.791 0.656 0.963 0.556 CB 1.310 28 residues pruned to eliminate duplicates Z: 20 22.394 1.832 0.999 0.738 0.947 0.737 CB 1.196 20 residues pruned to eliminate duplicates Z: 22 18.446 1.921 0.949 0.539 0.905 0.571 CB 1.144 22 residues pruned to eliminate duplicates Z: 59 30.979 2.047 0.731 0.473 0.879 0.500 CB 1.342 59 residues pruned to eliminate duplicates Z: 8 10.776 1.767 0.629 0.788 1.000 0.857 CB 1.098 Z: 21 18.630 1.931 0.729 0.582 0.900 0.500 CB 1.282 21 residues pruned to eliminate duplicates Z: 68 29.821 2.077 0.741 0.458 0.851 0.478 CB 1.236 68 residues pruned to eliminate duplicates Z: 11 14.309 2.121 1.042 0.457 1.000 0.700 CB 1.092 11 residues pruned to eliminate duplicates Z: 10 21.864 1.821 0.906 0.924 1.000 0.889 CB 1.475 10 residues pruned to eliminate duplicates Z: 14 11.871 1.800 0.923 0.541 0.923 0.538 CB 0.990 14 residues pruned to eliminate duplicates Z: 11 9.832 1.849 0.583 0.425 0.900 0.700 CB 1.276 11 residues pruned to eliminate duplicates Z: 10 19.111 1.688 1.090 0.882 1.000 0.667 CB 1.307 10 residues pruned to eliminate duplicates Z: 6 2.814 1.548 0.063 0.886 1.000 0.800 CB 0.551 6 residues pruned to eliminate duplicates Z: 25 18.556 1.994 0.534 0.514 0.875 0.583 CB 1.395 25 residues pruned to eliminate duplicates Z: 7 13.413 2.008 0.236 0.897 1.000 1.000 C 1.579 7 residues pruned to eliminate duplicates Z: 14 13.180 1.742 0.671 0.555 0.923 0.308 CB 1.290 14 residues pruned to eliminate duplicates Z: 7 4.983 1.666 0.177 0.883 0.833 0.667 CB 0.901 Z: 6 8.458 1.811 0.689 0.763 0.800 0.400 CB 1.223 6 residues pruned to eliminate duplicates Z: 40 26.510 2.032 0.819 0.458 0.897 0.641 CB 1.336 40 residues pruned to eliminate duplicates Z: 8 11.746 1.670 0.752 0.665 1.000 0.714 CB 1.303 15 residues pruned to eliminate duplicates Z: 44 31.706 2.032 0.715 0.505 0.953 0.535 CB 1.447 44 residues pruned to eliminate duplicates Z: 19 12.479 1.756 0.835 0.350 1.000 0.556 CB 1.075 19 residues pruned to eliminate duplicates Z: 9 7.748 1.730 0.553 0.395 0.875 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 13 13.926 1.885 0.682 0.595 0.917 0.500 CB 1.263 13 residues pruned to eliminate duplicates Z: 7 9.806 1.943 0.269 0.829 1.000 0.667 CA 1.221 7 residues pruned to eliminate duplicates Z: 22 29.358 2.059 0.775 0.546 1.000 0.762 CA 1.675 22 residues pruned to eliminate duplicates Z: 14 17.788 2.219 1.011 0.414 0.846 0.692 CB 1.429 14 residues pruned to eliminate duplicates Z: 24 25.084 2.072 0.852 0.585 0.913 0.739 CB 1.376 24 residues pruned to eliminate duplicates Z: 9 13.415 1.764 0.724 0.909 1.000 1.000 CB 1.107 9 residues pruned to eliminate duplicates Z: 10 12.743 1.653 0.814 0.865 1.000 0.667 CB 1.038 10 residues pruned to eliminate duplicates Z: 23 21.349 1.993 0.685 0.534 0.955 0.773 CB 1.374 23 residues pruned to eliminate duplicates Z: 11 15.913 1.674 0.855 0.909 1.000 0.900 CB 1.150 11 residues pruned to eliminate duplicates Z: 7 8.346 1.883 0.318 0.714 1.000 0.833 CA 1.131 7 residues pruned to eliminate duplicates Z: 7 16.858 2.078 0.665 0.896 1.000 0.667 CA 1.425 7 residues pruned to eliminate duplicates Z: 23 26.068 2.052 0.893 0.567 0.955 0.682 CB 1.404 23 residues pruned to eliminate duplicates Z: 62 27.502 2.039 0.675 0.466 0.885 0.639 CB 1.205 62 residues pruned to eliminate duplicates Z: 8 6.107 1.719 -0.043 0.855 1.000 0.571 CB 1.035 Z: 24 18.165 2.000 0.752 0.444 0.913 0.696 CB 1.255 24 residues pruned to eliminate duplicates Z: 51 33.042 2.125 0.787 0.467 0.920 0.440 CB 1.383 51 residues pruned to eliminate duplicates Z: 7 5.363 1.612 0.221 0.876 0.833 0.500 CB 0.970 7 residues pruned to eliminate duplicates Z: 29 24.062 1.961 0.956 0.496 0.929 0.536 CB 1.283 29 residues pruned to eliminate duplicates Z: 24 21.135 1.876 0.796 0.464 0.957 0.565 CB 1.418 24 residues pruned to eliminate duplicates Z: 47 28.624 2.051 0.802 0.455 0.913 0.543 CB 1.310 47 residues pruned to eliminate duplicates Z: 13 14.744 1.865 0.527 0.619 1.000 0.500 CA 1.335 13 residues pruned to eliminate duplicates Z: 23 21.217 1.987 0.717 0.481 0.909 0.591 CB 1.487 23 residues pruned to eliminate duplicates Z: 18 14.819 1.811 0.677 0.581 0.941 0.706 CB 1.163 18 residues pruned to eliminate duplicates Z: 6 3.402 1.466 0.224 0.615 1.000 0.800 CA 0.761 Z: 9 5.353 1.527 0.911 0.410 0.875 0.625 N 0.815 Z: 11 11.790 1.842 0.652 0.541 1.000 0.700 CA 1.177 11 residues pruned to eliminate duplicates Z: 23 18.137 1.914 0.859 0.526 0.955 0.727 CB 1.110 23 residues pruned to eliminate duplicates Z: 16 21.126 2.008 0.886 0.524 0.933 0.667 CB 1.506 16 residues pruned to eliminate duplicates Z: 19 21.169 2.087 0.735 0.565 0.944 0.611 CB 1.370 19 residues pruned to eliminate duplicates Z: 13 18.479 1.869 0.864 0.747 0.917 0.750 CB 1.339 13 residues pruned to eliminate duplicates Z: 6 3.889 1.610 0.419 0.886 1.000 0.600 CB 0.549 6 residues pruned to eliminate duplicates Z: 26 27.289 2.022 1.020 0.488 0.960 0.640 CB 1.409 26 residues pruned to eliminate duplicates Z: 7 14.190 2.056 0.655 0.869 0.833 0.833 CA 1.493 7 residues pruned to eliminate duplicates Z: 23 22.644 1.957 0.878 0.492 0.909 0.636 CB 1.457 23 residues pruned to eliminate duplicates Z: 6 10.761 1.713 0.596 0.838 1.000 0.800 CB 1.316 6 residues pruned to eliminate duplicates Z: 15 15.403 1.907 1.045 0.534 0.929 0.714 CB 1.099 15 residues pruned to eliminate duplicates Z: 20 18.868 1.881 0.566 0.609 0.947 0.632 CA 1.399 20 residues pruned to eliminate duplicates Z: 6 3.248 1.452 -0.018 0.762 0.800 0.400 N 1.009 6 residues pruned to eliminate duplicates Z: 80 38.361 2.060 0.729 0.505 0.899 0.582 CB 1.341 80 residues pruned to eliminate duplicates Z: 7 6.944 1.641 0.550 0.851 1.000 0.833 CB 0.825 7 residues pruned to eliminate duplicates Z: 9 12.771 2.200 1.221 0.295 0.875 0.500 CB 1.329 9 residues pruned to eliminate duplicates Z: 10 21.848 1.808 0.964 0.911 1.000 0.778 CB 1.453 10 residues pruned to eliminate duplicates Z: 8 16.849 1.936 0.861 0.908 1.000 0.857 CB 1.255 8 residues pruned to eliminate duplicates Z: 27 23.738 1.967 0.873 0.510 0.923 0.731 CB 1.355 27 residues pruned to eliminate duplicates Z: 35 23.756 2.055 0.748 0.539 0.882 0.618 CB 1.238 35 residues pruned to eliminate duplicates Z: 14 16.771 2.125 0.748 0.502 0.923 0.538 CB 1.354 14 residues pruned to eliminate duplicates Z: 10 7.251 1.867 0.636 0.267 0.778 0.444 CA 1.326 10 residues pruned to eliminate duplicates Z: 10 11.712 1.752 0.349 0.910 1.000 1.000 CB 1.171 10 residues pruned to eliminate duplicates Z: 15 12.864 1.827 0.589 0.537 0.929 0.714 CB 1.229 15 residues pruned to eliminate duplicates Z: 8 13.949 1.851 0.675 0.721 1.000 0.714 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 6.938 1.749 0.329 0.855 0.857 0.714 CB 0.971 16 residues pruned to eliminate duplicates Z: 60 32.375 2.003 0.827 0.475 0.881 0.627 CB 1.341 60 residues pruned to eliminate duplicates Z: 9 10.930 1.751 0.402 0.813 1.000 0.625 CB 1.198 9 residues pruned to eliminate duplicates Z: 19 10.290 1.798 0.590 0.434 0.833 0.556 CB 1.090 19 residues pruned to eliminate duplicates Z: 22 18.332 1.914 0.611 0.520 0.952 0.476 CA 1.336 22 residues pruned to eliminate duplicates Z: 11 15.268 1.620 0.934 0.858 1.000 0.900 CB 1.135 11 residues pruned to eliminate duplicates Z: 22 13.657 1.847 0.586 0.415 0.810 0.524 CB 1.374 22 residues pruned to eliminate duplicates Z: 34 19.818 2.059 0.660 0.460 0.879 0.455 CB 1.196 34 residues pruned to eliminate duplicates Z: 7 10.633 2.052 0.886 0.634 0.833 0.833 CB 1.187 15 residues pruned to eliminate duplicates Z: 10 5.324 1.413 0.276 0.511 0.889 0.556 CB 1.095 10 residues pruned to eliminate duplicates Z: 15 8.338 1.845 0.452 0.290 0.786 0.357 CB 1.341 15 residues pruned to eliminate duplicates 247 residues left after pruning, divided into chains as follows: A: 123 B: 124 CC for partial structure against native data = 54.99 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.346, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.409, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.488, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.495, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.508, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.511, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.519, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.523, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.529, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1843 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 363 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 30.017 2.145 0.691 0.544 0.889 0.611 CB 1.487 B: 10 12.280 2.072 0.812 0.415 0.778 0.444 CA 1.533 10 residues pruned to eliminate duplicates C: 36 29.191 2.258 0.688 0.523 0.857 0.600 CB 1.477 18 residues pruned to eliminate duplicates D: 15 23.406 2.184 0.836 0.628 0.929 0.786 CB 1.490 E: 75 40.275 2.130 0.724 0.505 0.892 0.514 CB 1.422 F: 6 10.266 2.148 0.592 0.789 0.800 0.400 CB 1.302 6 residues pruned to eliminate duplicates G: 11 20.719 2.190 1.175 0.524 0.900 0.600 CB 1.493 11 residues pruned to eliminate duplicates H: 10 15.182 1.844 0.460 0.858 1.000 0.889 CA 1.384 9 residues pruned to eliminate duplicates I: 46 33.665 2.177 0.855 0.499 0.844 0.578 CB 1.473 49 residues pruned to eliminate duplicates J: 27 27.562 2.130 1.001 0.494 0.923 0.692 CB 1.383 27 residues pruned to eliminate duplicates K: 16 19.942 2.217 0.978 0.472 0.867 0.667 CB 1.394 L: 10 15.818 1.854 0.532 0.844 1.000 0.778 CA 1.381 10 residues pruned to eliminate duplicates M: 59 33.671 2.102 0.686 0.422 0.897 0.517 CB 1.510 13 residues pruned to eliminate duplicates N: 7 14.777 1.950 0.644 0.852 1.000 0.833 CA 1.392 7 residues pruned to eliminate duplicates O: 40 21.802 2.071 0.571 0.379 0.897 0.462 CB 1.359 26 residues pruned to eliminate duplicates P: 40 25.510 2.099 0.684 0.556 0.872 0.641 CB 1.255 39 residues pruned to eliminate duplicates Q: 24 22.961 2.032 0.763 0.565 0.870 0.696 CB 1.444 24 residues pruned to eliminate duplicates R: 12 14.928 2.133 0.924 0.454 0.818 0.455 CB 1.406 12 residues pruned to eliminate duplicates S: 16 17.526 2.131 0.824 0.448 0.867 0.533 CB 1.418 16 residues pruned to eliminate duplicates T: 9 11.621 2.000 0.740 0.472 0.750 0.625 CB 1.619 9 residues pruned to eliminate duplicates U: 23 23.458 2.102 0.638 0.488 1.000 0.591 CB 1.470 23 residues pruned to eliminate duplicates V: 29 25.511 2.089 0.822 0.495 0.929 0.750 CB 1.372 29 residues pruned to eliminate duplicates W: 9 16.346 2.068 0.367 0.885 1.000 0.875 CA 1.476 9 residues pruned to eliminate duplicates X: 48 34.549 2.185 0.755 0.490 0.936 0.574 CB 1.418 48 residues pruned to eliminate duplicates Y: 51 35.997 2.152 0.863 0.531 0.920 0.660 CB 1.339 51 residues pruned to eliminate duplicates Z: 60 37.420 2.083 0.725 0.512 0.949 0.542 CB 1.412 60 residues pruned to eliminate duplicates Z: 77 35.579 2.096 0.768 0.464 0.855 0.487 CB 1.337 77 residues pruned to eliminate duplicates Z: 34 22.191 2.116 0.482 0.498 0.848 0.485 CB 1.454 34 residues pruned to eliminate duplicates Z: 16 9.497 1.958 0.343 0.408 0.867 0.467 CB 1.186 16 residues pruned to eliminate duplicates Z: 9 15.942 2.027 0.325 0.902 1.000 0.875 CA 1.497 9 residues pruned to eliminate duplicates Z: 17 8.835 2.024 0.266 0.429 0.812 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 11 15.671 1.673 0.678 0.841 1.000 0.700 CB 1.316 12 residues pruned to eliminate duplicates Z: 27 20.996 2.183 0.595 0.440 0.769 0.615 CB 1.636 27 residues pruned to eliminate duplicates Z: 57 39.534 2.230 0.766 0.488 0.875 0.643 CB 1.552 57 residues pruned to eliminate duplicates Z: 49 29.641 2.112 0.793 0.409 0.875 0.542 CB 1.421 49 residues pruned to eliminate duplicates Z: 11 18.795 1.769 0.661 0.907 1.000 0.800 CA 1.437 Z: 46 28.193 2.123 0.560 0.484 0.889 0.511 CB 1.451 46 residues pruned to eliminate duplicates Z: 31 28.272 2.173 0.573 0.478 0.967 0.633 CB 1.598 31 residues pruned to eliminate duplicates Z: 20 11.298 2.000 0.430 0.545 0.842 0.579 CB 1.029 20 residues pruned to eliminate duplicates Z: 10 12.342 2.042 0.817 0.353 0.889 0.556 CA 1.463 10 residues pruned to eliminate duplicates Z: 11 10.043 1.766 0.678 0.376 0.900 0.400 CB 1.359 9 residues pruned to eliminate duplicates Z: 10 20.774 1.910 0.663 0.904 1.000 0.889 CA 1.553 10 residues pruned to eliminate duplicates Z: 31 24.130 2.085 0.788 0.444 0.900 0.533 CB 1.392 31 residues pruned to eliminate duplicates Z: 9 6.373 1.844 0.427 0.335 0.750 0.500 CA 1.368 9 residues pruned to eliminate duplicates Z: 17 22.115 1.897 0.688 0.706 1.000 0.625 CB 1.433 12 residues pruned to eliminate duplicates Z: 43 34.522 2.099 0.777 0.506 0.952 0.571 CB 1.490 43 residues pruned to eliminate duplicates Z: 10 6.605 1.494 0.347 0.671 0.889 0.444 CA 1.052 10 residues pruned to eliminate duplicates Z: 21 23.176 2.122 0.705 0.579 0.900 0.550 CA 1.475 6 residues pruned to eliminate duplicates Z: 8 15.210 2.066 0.380 0.858 1.000 0.714 CA 1.484 8 residues pruned to eliminate duplicates Z: 21 18.159 2.029 0.648 0.588 0.850 0.700 CB 1.312 21 residues pruned to eliminate duplicates Z: 8 12.492 2.051 0.398 0.785 0.857 0.714 CB 1.495 8 residues pruned to eliminate duplicates Z: 52 36.194 2.191 0.828 0.441 0.941 0.471 CB 1.429 52 residues pruned to eliminate duplicates Z: 19 18.606 2.163 0.432 0.564 0.944 0.611 CB 1.410 19 residues pruned to eliminate duplicates Z: 77 35.547 2.048 0.673 0.439 0.882 0.474 CB 1.437 79 residues pruned to eliminate duplicates Z: 18 25.035 2.260 0.778 0.616 0.882 0.824 CB 1.534 18 residues pruned to eliminate duplicates Z: 44 31.764 2.184 0.707 0.482 0.884 0.535 CB 1.497 44 residues pruned to eliminate duplicates Z: 7 8.493 1.811 0.132 0.729 1.000 0.667 CA 1.376 7 residues pruned to eliminate duplicates Z: 20 20.763 2.137 0.570 0.548 0.947 0.474 CB 1.430 20 residues pruned to eliminate duplicates Z: 21 21.131 2.042 0.758 0.530 0.900 0.550 CA 1.420 21 residues pruned to eliminate duplicates Z: 11 15.983 2.005 0.497 0.712 0.900 0.500 CB 1.544 11 residues pruned to eliminate duplicates Z: 20 22.468 2.152 0.671 0.580 0.842 0.632 CA 1.576 21 residues pruned to eliminate duplicates Z: 11 17.964 1.687 0.880 0.864 1.000 1.000 CA 1.314 11 residues pruned to eliminate duplicates Z: 8 17.405 2.022 0.769 0.889 0.857 0.429 CA 1.545 8 residues pruned to eliminate duplicates Z: 7 15.754 2.189 0.272 0.900 1.000 1.000 CB 1.650 7 residues pruned to eliminate duplicates Z: 55 33.030 2.093 0.692 0.427 0.907 0.426 CB 1.509 55 residues pruned to eliminate duplicates Z: 17 17.201 1.978 0.885 0.404 0.875 0.438 CB 1.458 17 residues pruned to eliminate duplicates Z: 53 33.941 2.125 0.735 0.546 0.904 0.519 CB 1.350 53 residues pruned to eliminate duplicates Z: 8 12.882 2.019 0.094 0.890 1.000 0.714 C 1.587 8 residues pruned to eliminate duplicates Z: 8 14.180 2.129 0.213 0.765 1.000 0.429 CA 1.640 8 residues pruned to eliminate duplicates Z: 9 15.370 2.010 0.432 0.876 1.000 0.750 CA 1.372 9 residues pruned to eliminate duplicates Z: 23 17.829 2.007 0.572 0.351 0.955 0.545 CB 1.484 23 residues pruned to eliminate duplicates Z: 66 36.464 2.129 0.727 0.491 0.862 0.585 CB 1.441 66 residues pruned to eliminate duplicates Z: 21 19.631 2.064 0.799 0.528 0.800 0.550 CA 1.438 21 residues pruned to eliminate duplicates Z: 7 13.672 2.003 0.724 0.835 0.833 0.833 CB 1.453 7 residues pruned to eliminate duplicates Z: 12 14.341 1.943 0.837 0.457 0.909 0.636 CB 1.392 12 residues pruned to eliminate duplicates Z: 41 27.842 2.112 0.696 0.473 0.925 0.500 CB 1.366 41 residues pruned to eliminate duplicates Z: 13 9.121 1.742 0.599 0.306 0.917 0.583 CA 1.280 13 residues pruned to eliminate duplicates Z: 30 23.091 2.026 0.852 0.568 0.897 0.552 CB 1.193 30 residues pruned to eliminate duplicates Z: 17 21.863 1.885 0.910 0.747 0.875 0.688 CB 1.391 17 residues pruned to eliminate duplicates Z: 8 13.559 1.949 0.211 0.896 1.000 0.857 CA 1.556 8 residues pruned to eliminate duplicates Z: 15 18.027 2.079 0.655 0.545 0.857 0.571 CB 1.563 15 residues pruned to eliminate duplicates Z: 9 11.448 1.810 0.209 0.862 0.875 0.625 CA 1.552 9 residues pruned to eliminate duplicates Z: 32 24.540 1.972 0.791 0.597 0.871 0.645 CB 1.306 32 residues pruned to eliminate duplicates Z: 23 18.543 2.033 0.524 0.521 0.909 0.455 CB 1.375 23 residues pruned to eliminate duplicates Z: 9 15.841 2.025 0.786 0.878 0.875 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 54 29.426 2.140 0.586 0.449 0.849 0.491 CB 1.479 54 residues pruned to eliminate duplicates Z: 9 12.990 1.854 0.182 0.923 1.000 1.000 CB 1.474 9 residues pruned to eliminate duplicates Z: 10 20.558 1.885 0.926 0.847 1.000 0.778 CB 1.401 10 residues pruned to eliminate duplicates Z: 7 10.836 2.047 0.203 0.816 1.000 0.667 CA 1.364 7 residues pruned to eliminate duplicates Z: 12 16.617 1.620 0.764 0.889 1.000 0.727 CA 1.262 12 residues pruned to eliminate duplicates Z: 24 12.818 2.044 0.532 0.450 0.826 0.435 CB 1.087 24 residues pruned to eliminate duplicates Z: 14 6.979 1.858 0.674 0.403 0.769 0.615 CB 0.896 14 residues pruned to eliminate duplicates Z: 32 19.225 2.050 0.632 0.438 0.839 0.516 CB 1.312 32 residues pruned to eliminate duplicates Z: 9 13.885 1.933 0.430 0.867 1.000 0.875 CB 1.299 9 residues pruned to eliminate duplicates Z: 126 52.153 2.166 0.701 0.530 0.864 0.576 CB 1.423 126 residues pruned to eliminate duplicates Z: 48 36.811 2.160 0.872 0.529 0.936 0.681 CB 1.378 48 residues pruned to eliminate duplicates Z: 17 26.421 1.896 0.919 0.761 1.000 0.812 CB 1.440 17 residues pruned to eliminate duplicates Z: 25 26.307 1.929 0.748 0.628 1.000 0.708 CB 1.412 25 residues pruned to eliminate duplicates Z: 19 21.524 2.138 0.683 0.580 0.944 0.667 CB 1.382 19 residues pruned to eliminate duplicates Z: 35 21.767 1.983 0.747 0.513 0.824 0.559 CB 1.292 35 residues pruned to eliminate duplicates Z: 28 23.984 2.151 0.791 0.459 0.889 0.630 CB 1.406 28 residues pruned to eliminate duplicates Z: 92 44.198 2.165 0.719 0.471 0.912 0.604 CB 1.405 92 residues pruned to eliminate duplicates Z: 11 14.899 1.729 0.575 0.868 1.000 0.900 CB 1.265 11 residues pruned to eliminate duplicates Z: 75 33.927 2.131 0.531 0.441 0.905 0.473 CB 1.419 75 residues pruned to eliminate duplicates Z: 65 32.892 2.123 0.644 0.465 0.875 0.516 CB 1.395 65 residues pruned to eliminate duplicates Z: 50 33.131 2.090 0.694 0.460 0.918 0.531 CB 1.516 50 residues pruned to eliminate duplicates Z: 7 6.977 1.900 0.416 0.878 0.833 0.667 CB 0.922 7 residues pruned to eliminate duplicates Z: 42 25.300 2.048 0.820 0.531 0.829 0.512 CB 1.240 42 residues pruned to eliminate duplicates Z: 10 19.032 1.761 0.904 0.894 1.000 0.778 CB 1.358 10 residues pruned to eliminate duplicates Z: 9 14.421 1.939 0.420 0.877 1.000 1.000 CB 1.345 9 residues pruned to eliminate duplicates Z: 19 25.796 2.164 0.652 0.595 0.944 0.667 CA 1.644 19 residues pruned to eliminate duplicates Z: 10 13.807 1.894 0.196 0.900 1.000 1.000 CB 1.451 10 residues pruned to eliminate duplicates Z: 8 11.012 1.880 0.252 0.822 1.000 0.714 CA 1.338 8 residues pruned to eliminate duplicates Z: 11 12.155 2.002 0.841 0.428 0.800 0.700 CA 1.404 11 residues pruned to eliminate duplicates Z: 12 14.605 2.019 0.636 0.521 1.000 0.818 CB 1.306 12 residues pruned to eliminate duplicates Z: 18 16.451 2.063 0.643 0.544 0.882 0.588 CB 1.278 18 residues pruned to eliminate duplicates Z: 54 27.132 2.082 0.605 0.440 0.868 0.491 CB 1.367 54 residues pruned to eliminate duplicates Z: 7 7.691 2.078 0.600 0.407 0.833 0.667 CB 1.250 7 residues pruned to eliminate duplicates Z: 9 16.692 2.055 0.540 0.916 1.000 0.750 CB 1.317 9 residues pruned to eliminate duplicates Z: 53 31.936 2.146 0.785 0.522 0.865 0.577 CB 1.308 53 residues pruned to eliminate duplicates Z: 67 31.890 2.095 0.526 0.446 0.879 0.455 CB 1.477 67 residues pruned to eliminate duplicates Z: 29 16.767 2.062 0.551 0.442 0.750 0.429 CB 1.402 29 residues pruned to eliminate duplicates Z: 8 17.210 2.049 0.514 0.897 1.000 0.714 CA 1.500 8 residues pruned to eliminate duplicates Z: 12 11.687 1.752 0.742 0.516 0.909 0.545 CB 1.250 12 residues pruned to eliminate duplicates Z: 59 39.144 2.172 0.906 0.491 0.845 0.672 CB 1.483 59 residues pruned to eliminate duplicates Z: 34 34.905 2.101 1.051 0.512 0.909 0.697 CB 1.532 34 residues pruned to eliminate duplicates Z: 7 6.671 1.920 0.077 0.764 0.667 0.667 CA 1.563 7 residues pruned to eliminate duplicates Z: 26 24.515 2.083 0.795 0.535 0.920 0.800 CB 1.377 26 residues pruned to eliminate duplicates Z: 22 21.417 2.091 0.811 0.515 0.905 0.476 CB 1.343 22 residues pruned to eliminate duplicates Z: 11 13.574 1.992 0.434 0.594 1.000 0.600 CA 1.373 11 residues pruned to eliminate duplicates Z: 14 13.242 1.760 0.714 0.443 0.923 0.615 N 1.398 14 residues pruned to eliminate duplicates Z: 6 2.254 1.802 -0.231 0.840 0.400 0.200 CA 1.356 6 residues pruned to eliminate duplicates Z: 30 24.949 2.017 0.763 0.598 0.897 0.448 CB 1.324 30 residues pruned to eliminate duplicates Z: 7 12.130 1.914 0.319 0.874 1.000 0.833 CA 1.428 7 residues pruned to eliminate duplicates Z: 16 10.585 1.994 0.349 0.407 0.867 0.467 CB 1.292 16 residues pruned to eliminate duplicates Z: 19 20.856 2.137 0.752 0.609 0.889 0.667 CB 1.332 19 residues pruned to eliminate duplicates Z: 9 21.206 2.096 0.694 0.902 1.000 0.750 CA 1.506 9 residues pruned to eliminate duplicates Z: 8 13.223 2.018 0.465 0.861 0.857 0.714 CA 1.449 8 residues pruned to eliminate duplicates Z: 25 20.056 2.007 0.857 0.364 0.875 0.625 CB 1.453 25 residues pruned to eliminate duplicates Z: 8 19.909 1.895 1.025 0.840 1.000 0.857 CB 1.464 8 residues pruned to eliminate duplicates Z: 8 16.991 2.045 0.442 0.882 1.000 0.714 CA 1.576 8 residues pruned to eliminate duplicates Z: 8 18.424 1.992 0.560 0.846 1.000 0.429 CA 1.665 8 residues pruned to eliminate duplicates Z: 74 44.616 2.145 0.881 0.507 0.918 0.521 CB 1.401 74 residues pruned to eliminate duplicates Z: 8 13.233 2.085 0.149 0.879 1.000 1.000 CB 1.515 8 residues pruned to eliminate duplicates Z: 6 4.157 1.445 0.626 0.409 1.000 0.800 CB 0.870 Z: 61 33.079 2.109 0.657 0.421 0.900 0.550 CB 1.474 61 residues pruned to eliminate duplicates Z: 6 10.411 1.929 0.153 0.870 1.000 0.600 CB 1.528 6 residues pruned to eliminate duplicates Z: 33 25.174 2.111 0.760 0.441 0.906 0.656 CB 1.404 33 residues pruned to eliminate duplicates Z: 46 24.619 2.052 0.657 0.434 0.889 0.556 CB 1.300 46 residues pruned to eliminate duplicates Z: 27 21.895 2.122 0.889 0.407 0.885 0.577 CB 1.336 27 residues pruned to eliminate duplicates Z: 8 9.584 1.861 0.379 0.875 1.000 0.571 CA 1.026 8 residues pruned to eliminate duplicates Z: 6 3.502 1.469 -0.210 0.824 1.000 1.000 CB 1.019 Z: 22 19.350 1.961 0.573 0.500 0.905 0.571 CB 1.513 22 residues pruned to eliminate duplicates Z: 9 12.641 1.888 0.605 0.848 0.750 0.500 CA 1.458 9 residues pruned to eliminate duplicates Z: 32 24.157 2.003 0.854 0.483 0.871 0.677 CB 1.365 32 residues pruned to eliminate duplicates Z: 7 17.815 2.013 0.735 0.904 1.000 1.000 CB 1.483 7 residues pruned to eliminate duplicates Z: 56 32.467 2.150 0.759 0.446 0.873 0.527 CB 1.402 56 residues pruned to eliminate duplicates Z: 21 23.901 2.001 0.543 0.613 1.000 0.750 CB 1.555 21 residues pruned to eliminate duplicates Z: 23 16.334 1.939 0.482 0.514 1.000 0.545 CB 1.195 23 residues pruned to eliminate duplicates Z: 10 24.344 1.938 0.928 0.924 1.000 0.889 CA 1.526 10 residues pruned to eliminate duplicates Z: 109 50.882 2.174 0.737 0.515 0.917 0.565 CB 1.393 109 residues pruned to eliminate duplicates Z: 12 24.191 1.787 1.069 0.923 1.000 0.727 CB 1.386 12 residues pruned to eliminate duplicates Z: 78 43.493 2.182 0.805 0.491 0.883 0.545 CB 1.438 78 residues pruned to eliminate duplicates Z: 72 41.595 2.152 0.794 0.517 0.887 0.507 CB 1.417 72 residues pruned to eliminate duplicates Z: 61 33.129 2.087 0.640 0.431 0.933 0.550 CB 1.438 61 residues pruned to eliminate duplicates Z: 27 27.106 2.090 0.711 0.621 0.923 0.538 CB 1.436 27 residues pruned to eliminate duplicates Z: 18 23.149 2.070 0.811 0.682 0.941 0.765 CB 1.346 18 residues pruned to eliminate duplicates Z: 21 20.574 2.033 0.598 0.565 0.900 0.600 CA 1.478 21 residues pruned to eliminate duplicates Z: 11 10.173 1.872 0.354 0.504 0.900 0.700 CA 1.405 11 residues pruned to eliminate duplicates Z: 22 20.538 2.068 0.518 0.534 0.952 0.524 CA 1.450 22 residues pruned to eliminate duplicates Z: 6 7.633 1.979 0.483 0.810 0.800 0.800 CA 1.110 6 residues pruned to eliminate duplicates Z: 20 18.139 2.139 0.566 0.569 0.895 0.789 CB 1.298 20 residues pruned to eliminate duplicates Z: 14 16.765 1.992 0.559 0.536 1.000 0.538 CB 1.444 15 residues pruned to eliminate duplicates Z: 9 7.593 1.466 0.663 0.606 0.875 0.500 CB 1.138 9 residues pruned to eliminate duplicates Z: 7 9.436 1.881 0.637 0.873 1.000 0.500 CB 0.911 7 residues pruned to eliminate duplicates Z: 8 10.832 1.920 0.243 0.788 0.857 0.429 CB 1.553 8 residues pruned to eliminate duplicates Z: 37 18.577 2.079 0.648 0.403 0.778 0.417 CB 1.286 37 residues pruned to eliminate duplicates Z: 22 15.933 2.030 0.595 0.460 0.905 0.381 CB 1.236 22 residues pruned to eliminate duplicates Z: 8 10.150 1.981 0.566 0.746 1.000 0.857 CB 0.992 8 residues pruned to eliminate duplicates Z: 9 20.593 2.025 0.637 0.896 1.000 1.000 CB 1.573 9 residues pruned to eliminate duplicates Z: 28 28.871 2.135 0.802 0.520 0.963 0.630 CB 1.470 28 residues pruned to eliminate duplicates Z: 50 31.554 2.099 0.692 0.451 0.918 0.551 CB 1.453 50 residues pruned to eliminate duplicates Z: 26 24.117 2.069 0.800 0.567 0.960 0.720 CB 1.265 26 residues pruned to eliminate duplicates Z: 20 24.336 2.031 0.570 0.604 1.000 0.632 CA 1.586 20 residues pruned to eliminate duplicates Z: 13 10.088 1.781 0.533 0.577 0.833 0.667 CA 1.189 13 residues pruned to eliminate duplicates Z: 6 2.669 1.446 0.153 0.475 1.000 0.600 CB 0.734 6 residues pruned to eliminate duplicates Z: 56 32.212 2.063 0.592 0.461 0.927 0.564 CB 1.483 56 residues pruned to eliminate duplicates Z: 15 20.151 2.209 1.267 0.439 0.857 0.714 CB 1.336 15 residues pruned to eliminate duplicates Z: 6 7.543 1.619 0.513 0.682 0.800 0.800 CB 1.456 Z: 50 33.245 2.186 0.773 0.462 0.898 0.551 CB 1.418 50 residues pruned to eliminate duplicates Z: 15 17.802 1.967 0.286 0.750 0.929 0.643 C 1.621 15 residues pruned to eliminate duplicates Z: 9 14.387 1.844 0.589 0.864 0.875 0.500 CA 1.454 9 residues pruned to eliminate duplicates Z: 34 24.140 2.099 0.487 0.472 0.909 0.545 CB 1.523 34 residues pruned to eliminate duplicates Z: 59 36.454 2.139 0.743 0.465 0.897 0.621 CB 1.485 59 residues pruned to eliminate duplicates Z: 27 26.850 2.053 0.740 0.532 0.962 0.769 CB 1.486 27 residues pruned to eliminate duplicates Z: 16 10.609 1.805 0.670 0.401 0.800 0.467 CB 1.260 16 residues pruned to eliminate duplicates Z: 11 21.565 1.746 1.052 0.911 1.000 0.900 CA 1.348 11 residues pruned to eliminate duplicates Z: 43 35.693 2.217 0.769 0.484 0.929 0.571 CB 1.536 43 residues pruned to eliminate duplicates Z: 43 24.414 1.999 0.722 0.492 0.881 0.524 CB 1.253 43 residues pruned to eliminate duplicates Z: 23 20.737 1.953 0.671 0.530 0.955 0.545 CB 1.378 23 residues pruned to eliminate duplicates Z: 7 4.968 1.505 0.773 0.397 0.833 0.500 CA 1.017 Z: 40 27.704 2.098 0.721 0.507 0.897 0.641 CB 1.360 40 residues pruned to eliminate duplicates Z: 10 7.922 1.928 0.410 0.479 0.778 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 6 4.626 1.817 0.381 0.887 1.000 0.800 CB 0.594 6 residues pruned to eliminate duplicates Z: 66 39.520 2.192 0.829 0.464 0.908 0.646 CB 1.397 66 residues pruned to eliminate duplicates Z: 19 24.692 2.169 0.860 0.628 0.944 0.611 CB 1.354 19 residues pruned to eliminate duplicates Z: 18 16.002 2.007 0.920 0.414 0.941 0.647 CB 1.170 18 residues pruned to eliminate duplicates Z: 18 18.564 2.260 0.565 0.500 0.882 0.353 CB 1.442 18 residues pruned to eliminate duplicates Z: 7 7.241 1.850 0.392 0.899 1.000 0.667 CB 0.820 7 residues pruned to eliminate duplicates Z: 7 2.555 1.496 0.596 0.221 0.667 0.500 CB 0.909 7 residues pruned to eliminate duplicates Z: 11 21.838 1.769 1.008 0.938 1.000 0.900 CB 1.352 11 residues pruned to eliminate duplicates Z: 20 13.671 1.906 0.474 0.448 0.895 0.421 CB 1.317 20 residues pruned to eliminate duplicates Z: 20 16.690 2.086 0.584 0.404 0.842 0.421 CA 1.523 20 residues pruned to eliminate duplicates Z: 47 30.361 2.132 0.680 0.468 0.891 0.565 CB 1.449 47 residues pruned to eliminate duplicates Z: 64 38.095 2.172 0.819 0.492 0.889 0.651 CB 1.378 64 residues pruned to eliminate duplicates Z: 52 31.823 2.026 0.651 0.537 0.941 0.490 CB 1.365 49 residues pruned to eliminate duplicates Z: 10 19.518 1.688 1.035 0.885 1.000 0.778 CA 1.367 11 residues pruned to eliminate duplicates Z: 7 15.196 2.075 0.745 0.875 0.833 0.667 CB 1.495 7 residues pruned to eliminate duplicates Z: 19 16.998 2.023 0.688 0.513 0.778 0.500 CA 1.489 19 residues pruned to eliminate duplicates Z: 21 19.533 1.884 0.617 0.680 0.950 0.700 CB 1.278 21 residues pruned to eliminate duplicates Z: 7 7.468 1.839 0.685 0.879 0.833 0.667 CB 0.856 7 residues pruned to eliminate duplicates Z: 10 18.910 1.737 0.912 0.888 1.000 1.000 CA 1.368 10 residues pruned to eliminate duplicates Z: 8 12.501 2.060 0.271 0.836 1.000 0.714 CB 1.351 8 residues pruned to eliminate duplicates Z: 28 19.785 2.051 0.434 0.448 0.889 0.519 CB 1.536 28 residues pruned to eliminate duplicates Z: 6 4.920 1.451 0.436 0.844 1.000 0.800 CB 0.786 6 residues pruned to eliminate duplicates Z: 11 14.010 1.699 0.479 0.921 1.000 0.900 CB 1.241 11 residues pruned to eliminate duplicates Z: 7 5.807 1.612 0.580 0.596 0.833 0.667 CB 1.018 7 residues pruned to eliminate duplicates Z: 10 17.006 1.685 0.792 0.858 1.000 0.667 CB 1.383 10 residues pruned to eliminate duplicates Z: 54 34.567 2.186 0.760 0.471 0.906 0.491 CB 1.403 54 residues pruned to eliminate duplicates Z: 9 14.596 1.818 0.423 0.862 1.000 0.500 C 1.465 9 residues pruned to eliminate duplicates Z: 20 22.141 2.138 0.767 0.580 0.947 0.579 CB 1.314 20 residues pruned to eliminate duplicates Z: 6 2.313 1.328 0.595 0.499 0.600 0.600 N 0.815 Z: 23 14.383 2.025 0.559 0.398 0.909 0.591 CB 1.190 23 residues pruned to eliminate duplicates Z: 6 3.438 1.574 -0.001 0.840 1.000 0.800 CB 0.729 6 residues pruned to eliminate duplicates Z: 52 31.074 2.191 0.745 0.427 0.902 0.412 CB 1.361 52 residues pruned to eliminate duplicates Z: 17 14.287 1.989 0.597 0.506 0.938 0.375 CB 1.192 17 residues pruned to eliminate duplicates Z: 6 11.993 2.053 0.364 0.872 1.000 0.600 CA 1.396 6 residues pruned to eliminate duplicates 6 1.305 1.492 -0.284 0.379 0.800 0.800 CB 0.777 ? Z: 8 6.546 1.475 0.469 0.623 1.000 0.429 CA 1.016 8 residues pruned to eliminate duplicates Z: 16 17.852 2.088 0.812 0.578 0.933 0.733 CB 1.210 16 residues pruned to eliminate duplicates Z: 7 2.863 1.699 -0.044 0.578 0.833 0.667 CB 0.801 7 residues pruned to eliminate duplicates Z: 8 16.977 2.059 0.674 0.880 0.857 0.714 CA 1.574 8 residues pruned to eliminate duplicates Z: 25 20.028 1.962 0.650 0.426 0.958 0.625 CB 1.423 25 residues pruned to eliminate duplicates Z: 11 17.509 2.060 0.854 0.530 1.000 0.700 CA 1.408 11 residues pruned to eliminate duplicates Z: 20 22.721 2.139 0.668 0.527 0.842 0.632 CB 1.690 20 residues pruned to eliminate duplicates Z: 33 24.191 2.040 0.760 0.475 0.875 0.531 CB 1.396 33 residues pruned to eliminate duplicates Z: 29 16.224 1.996 0.400 0.519 0.821 0.500 CB 1.311 29 residues pruned to eliminate duplicates Z: 6 3.203 1.748 0.039 0.478 0.800 0.600 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 3.433 1.491 0.401 0.860 1.000 0.600 CB 0.540 6 residues pruned to eliminate duplicates Z: 7 6.490 1.634 0.467 0.889 1.000 0.833 CB 0.796 7 residues pruned to eliminate duplicates Z: 13 14.227 1.931 0.921 0.452 0.917 0.667 CB 1.269 13 residues pruned to eliminate duplicates Z: 7 16.601 2.046 0.554 0.866 1.000 0.833 CA 1.561 7 residues pruned to eliminate duplicates Z: 8 21.048 2.074 0.768 0.873 1.000 0.714 CA 1.580 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.574 1.399 0.540 0.361 0.800 0.400 CA 0.776 Z: 6 3.532 1.407 0.705 0.316 0.800 0.200 N 1.009 Z: 6 5.049 1.832 0.245 0.414 1.000 0.600 CB 1.083 6 residues pruned to eliminate duplicates Z: 21 21.092 2.060 0.618 0.554 0.900 0.600 CA 1.492 21 residues pruned to eliminate duplicates Z: 11 17.870 2.123 0.566 0.632 1.000 0.700 CA 1.503 11 residues pruned to eliminate duplicates Z: 21 25.301 2.095 0.657 0.579 1.000 0.550 CA 1.511 37 residues pruned to eliminate duplicates Z: 6 8.119 2.085 0.549 0.223 1.000 0.400 CB 1.554 6 residues pruned to eliminate duplicates Z: 33 23.526 1.975 0.720 0.492 0.906 0.594 CB 1.362 33 residues pruned to eliminate duplicates Z: 21 19.985 2.108 0.534 0.579 0.850 0.550 CA 1.507 21 residues pruned to eliminate duplicates Z: 21 16.462 1.883 0.662 0.493 0.900 0.450 CB 1.316 21 residues pruned to eliminate duplicates Z: 21 25.277 2.067 0.703 0.571 0.950 0.550 CA 1.578 21 residues pruned to eliminate duplicates Z: 20 24.597 2.168 0.722 0.566 0.895 0.632 CA 1.585 20 residues pruned to eliminate duplicates Z: 53 35.465 2.146 0.772 0.515 0.923 0.635 CB 1.380 53 residues pruned to eliminate duplicates Z: 24 26.051 2.129 0.922 0.524 0.913 0.696 CB 1.420 24 residues pruned to eliminate duplicates Z: 58 35.564 2.143 0.784 0.508 0.912 0.544 CB 1.340 58 residues pruned to eliminate duplicates Z: 77 39.507 2.146 0.592 0.495 0.921 0.566 CB 1.448 77 residues pruned to eliminate duplicates Z: 17 25.599 2.261 0.673 0.620 0.938 0.812 CB 1.611 17 residues pruned to eliminate duplicates Z: 20 26.982 2.093 0.818 0.657 0.947 0.842 CB 1.485 20 residues pruned to eliminate duplicates Z: 41 22.597 2.074 0.553 0.509 0.850 0.600 CB 1.293 41 residues pruned to eliminate duplicates Z: 35 24.017 2.090 0.514 0.559 0.941 0.618 CB 1.306 35 residues pruned to eliminate duplicates Z: 90 39.570 2.060 0.596 0.509 0.888 0.483 CB 1.425 88 residues pruned to eliminate duplicates Z: 11 13.464 1.816 0.340 0.704 1.000 0.800 CA 1.454 11 residues pruned to eliminate duplicates Z: 19 25.576 2.216 0.957 0.587 0.833 0.778 CB 1.534 19 residues pruned to eliminate duplicates Z: 57 34.077 2.142 0.624 0.484 0.929 0.607 CB 1.432 57 residues pruned to eliminate duplicates Z: 48 33.622 2.200 0.783 0.510 0.915 0.596 CB 1.352 48 residues pruned to eliminate duplicates Z: 59 30.048 2.120 0.701 0.441 0.862 0.552 CB 1.349 59 residues pruned to eliminate duplicates Z: 18 26.722 2.244 0.790 0.593 0.941 0.824 CB 1.568 18 residues pruned to eliminate duplicates Z: 57 32.999 2.152 0.731 0.475 0.875 0.536 CB 1.388 57 residues pruned to eliminate duplicates Z: 82 38.893 2.147 0.642 0.472 0.877 0.481 CB 1.439 82 residues pruned to eliminate duplicates Z: 64 35.515 2.182 0.691 0.466 0.889 0.571 CB 1.411 64 residues pruned to eliminate duplicates Z: 57 31.107 2.156 0.663 0.480 0.875 0.571 CB 1.353 57 residues pruned to eliminate duplicates Z: 51 28.011 2.062 0.539 0.452 0.920 0.480 CB 1.425 51 residues pruned to eliminate duplicates Z: 38 24.787 2.098 0.828 0.522 0.865 0.595 CB 1.203 38 residues pruned to eliminate duplicates Z: 38 29.514 2.147 0.820 0.551 0.892 0.568 CB 1.324 38 residues pruned to eliminate duplicates Z: 40 21.641 2.099 0.632 0.438 0.846 0.564 CB 1.275 40 residues pruned to eliminate duplicates Z: 47 24.222 2.123 0.614 0.400 0.870 0.413 CB 1.332 47 residues pruned to eliminate duplicates Z: 58 34.540 2.124 0.781 0.461 0.912 0.526 CB 1.379 58 residues pruned to eliminate duplicates Z: 110 51.306 2.136 0.811 0.515 0.899 0.587 CB 1.391 111 residues pruned to eliminate duplicates Z: 6 4.226 1.829 0.217 0.598 0.800 0.200 CB 0.966 6 residues pruned to eliminate duplicates Z: 42 29.093 2.157 0.718 0.444 0.902 0.488 CB 1.439 42 residues pruned to eliminate duplicates Z: 31 21.958 2.029 0.708 0.424 0.900 0.533 CB 1.391 31 residues pruned to eliminate duplicates Z: 40 24.676 2.118 0.619 0.460 0.923 0.538 CB 1.300 40 residues pruned to eliminate duplicates Z: 25 18.882 2.077 0.547 0.457 0.917 0.625 CB 1.368 25 residues pruned to eliminate duplicates Z: 53 27.381 2.112 0.536 0.434 0.885 0.404 CB 1.417 53 residues pruned to eliminate duplicates Z: 24 18.183 2.044 0.489 0.428 0.957 0.391 CB 1.403 24 residues pruned to eliminate duplicates Z: 28 21.689 2.062 0.802 0.463 0.926 0.556 CB 1.260 28 residues pruned to eliminate duplicates Z: 25 19.396 1.996 0.624 0.412 0.917 0.667 CB 1.462 25 residues pruned to eliminate duplicates Z: 45 33.931 2.166 0.644 0.479 0.955 0.523 CB 1.538 45 residues pruned to eliminate duplicates Z: 61 30.974 2.109 0.599 0.415 0.867 0.483 CB 1.495 61 residues pruned to eliminate duplicates Z: 26 23.473 2.120 0.689 0.502 0.960 0.600 CB 1.363 26 residues pruned to eliminate duplicates Z: 57 29.338 2.053 0.764 0.428 0.857 0.518 CB 1.361 57 residues pruned to eliminate duplicates Z: 61 34.111 2.120 0.704 0.420 0.900 0.450 CB 1.472 61 residues pruned to eliminate duplicates Z: 30 21.025 2.039 0.724 0.431 0.931 0.621 CB 1.281 30 residues pruned to eliminate duplicates Z: 23 20.481 2.042 0.791 0.461 0.909 0.682 CB 1.367 23 residues pruned to eliminate duplicates Z: 73 38.341 2.070 0.676 0.466 0.944 0.472 CB 1.428 74 residues pruned to eliminate duplicates Z: 6 4.658 1.709 0.384 0.361 1.000 1.000 CB 1.023 6 residues pruned to eliminate duplicates Z: 57 29.056 2.139 0.577 0.417 0.893 0.464 CB 1.405 57 residues pruned to eliminate duplicates Z: 88 45.677 2.171 0.771 0.482 0.908 0.552 CB 1.428 88 residues pruned to eliminate duplicates Z: 23 19.263 2.108 0.401 0.496 0.909 0.500 CB 1.535 23 residues pruned to eliminate duplicates Z: 57 31.463 2.120 0.561 0.414 0.929 0.411 CB 1.497 57 residues pruned to eliminate duplicates Z: 51 32.956 2.120 0.697 0.463 0.960 0.520 CB 1.401 51 residues pruned to eliminate duplicates Z: 54 34.232 2.037 0.698 0.532 0.925 0.491 CB 1.425 54 residues pruned to eliminate duplicates Z: 30 20.445 2.112 0.568 0.434 0.862 0.517 CB 1.423 30 residues pruned to eliminate duplicates Z: 45 33.328 2.141 0.628 0.475 0.932 0.500 CB 1.587 45 residues pruned to eliminate duplicates Z: 47 35.246 2.143 0.669 0.470 0.978 0.522 CB 1.532 47 residues pruned to eliminate duplicates Z: 48 34.161 2.146 0.694 0.453 0.957 0.532 CB 1.503 48 residues pruned to eliminate duplicates Z: 29 17.866 2.111 0.368 0.470 0.857 0.321 CB 1.406 29 residues pruned to eliminate duplicates Z: 75 39.569 2.055 0.640 0.475 0.932 0.527 CB 1.501 75 residues pruned to eliminate duplicates Z: 58 35.887 2.133 0.714 0.441 0.912 0.526 CB 1.515 58 residues pruned to eliminate duplicates Z: 48 34.252 2.153 0.690 0.464 0.936 0.532 CB 1.522 48 residues pruned to eliminate duplicates Z: 90 39.173 2.090 0.678 0.477 0.888 0.562 CB 1.366 90 residues pruned to eliminate duplicates Z: 37 24.198 2.106 0.641 0.385 0.861 0.444 CB 1.531 37 residues pruned to eliminate duplicates Z: 21 23.015 2.149 0.616 0.542 0.900 0.400 CB 1.580 21 residues pruned to eliminate duplicates Z: 37 20.914 2.116 0.599 0.409 0.806 0.361 CB 1.407 37 residues pruned to eliminate duplicates Z: 23 21.351 2.110 0.494 0.485 0.955 0.364 CB 1.536 23 residues pruned to eliminate duplicates Z: 26 18.490 2.096 0.560 0.463 0.840 0.480 CB 1.398 26 residues pruned to eliminate duplicates Z: 53 31.945 2.064 0.582 0.540 0.923 0.462 CB 1.413 53 residues pruned to eliminate duplicates Z: 75 35.736 2.102 0.673 0.441 0.878 0.514 CB 1.430 75 residues pruned to eliminate duplicates Z: 34 22.525 2.048 0.680 0.457 0.818 0.485 CB 1.456 34 residues pruned to eliminate duplicates Z: 32 21.918 2.093 0.584 0.442 0.903 0.452 CB 1.395 32 residues pruned to eliminate duplicates Z: 52 34.053 2.135 0.686 0.461 0.941 0.569 CB 1.465 52 residues pruned to eliminate duplicates Z: 36 24.030 2.117 0.591 0.415 0.886 0.429 CB 1.489 36 residues pruned to eliminate duplicates Z: 51 29.953 2.025 0.588 0.473 0.940 0.460 CB 1.440 51 residues pruned to eliminate duplicates Z: 35 25.914 2.156 0.555 0.405 0.941 0.382 CB 1.556 35 residues pruned to eliminate duplicates Z: 36 24.194 2.115 0.564 0.410 0.943 0.400 CB 1.441 36 residues pruned to eliminate duplicates Z: 36 25.090 2.089 0.635 0.412 0.943 0.371 CB 1.445 36 residues pruned to eliminate duplicates Z: 35 25.966 2.135 0.670 0.434 0.912 0.471 CB 1.467 35 residues pruned to eliminate duplicates Z: 62 35.000 2.132 0.695 0.428 0.934 0.557 CB 1.430 62 residues pruned to eliminate duplicates Z: 54 32.968 2.025 0.667 0.543 0.925 0.547 CB 1.390 53 residues pruned to eliminate duplicates Z: 11 9.364 1.672 0.418 0.726 1.000 0.800 CA 1.019 11 residues pruned to eliminate duplicates Z: 61 34.877 2.141 0.728 0.403 0.900 0.533 CB 1.497 61 residues pruned to eliminate duplicates Z: 35 21.469 2.153 0.449 0.400 0.882 0.324 CB 1.486 35 residues pruned to eliminate duplicates Z: 12 6.994 1.850 0.480 0.274 0.909 0.455 CB 1.095 12 residues pruned to eliminate duplicates Z: 76 36.375 2.074 0.637 0.463 0.907 0.507 CB 1.416 76 residues pruned to eliminate duplicates Z: 18 22.417 1.868 0.772 0.704 1.000 0.529 CB 1.364 18 residues pruned to eliminate duplicates Z: 16 24.471 1.982 0.758 0.740 1.000 0.600 CB 1.462 16 residues pruned to eliminate duplicates Z: 17 25.211 1.915 0.840 0.755 1.000 0.625 CB 1.426 17 residues pruned to eliminate duplicates Z: 78 39.303 2.088 0.605 0.507 0.935 0.519 CB 1.421 78 residues pruned to eliminate duplicates Z: 17 25.140 1.927 0.930 0.763 0.938 0.625 CB 1.428 17 residues pruned to eliminate duplicates Z: 23 20.521 1.815 0.688 0.597 0.909 0.500 CB 1.433 23 residues pruned to eliminate duplicates Z: 16 27.016 1.954 0.983 0.744 1.000 0.733 CB 1.447 16 residues pruned to eliminate duplicates Z: 17 27.294 1.903 1.020 0.755 1.000 0.562 CA 1.415 17 residues pruned to eliminate duplicates Z: 52 30.109 2.031 0.632 0.511 0.882 0.392 CB 1.426 52 residues pruned to eliminate duplicates Z: 29 28.094 2.027 0.733 0.615 1.000 0.536 CB 1.356 30 residues pruned to eliminate duplicates Z: 11 24.162 1.778 1.159 0.920 1.000 0.900 CA 1.402 11 residues pruned to eliminate duplicates Z: 77 44.895 2.105 0.814 0.531 0.921 0.592 CB 1.420 77 residues pruned to eliminate duplicates Z: 20 19.546 2.110 0.551 0.566 0.947 0.579 CB 1.357 20 residues pruned to eliminate duplicates Z: 20 23.389 2.182 0.710 0.580 0.947 0.579 CB 1.405 20 residues pruned to eliminate duplicates Z: 21 24.547 2.089 0.744 0.614 1.000 0.650 CB 1.353 21 residues pruned to eliminate duplicates Z: 20 17.114 2.096 0.678 0.565 0.842 0.526 CB 1.245 20 residues pruned to eliminate duplicates Z: 19 24.902 2.235 0.694 0.589 1.000 0.611 CB 1.423 32 residues pruned to eliminate duplicates Z: 7 2.986 1.551 0.269 0.236 0.667 0.167 C 1.262 7 residues pruned to eliminate duplicates Z: 20 21.052 2.140 0.683 0.610 0.895 0.632 CB 1.350 20 residues pruned to eliminate duplicates Z: 19 20.427 2.199 0.578 0.571 0.944 0.556 CB 1.371 19 residues pruned to eliminate duplicates Z: 25 21.404 2.061 0.599 0.546 0.875 0.500 CB 1.448 25 residues pruned to eliminate duplicates Z: 19 20.081 2.187 0.521 0.550 0.944 0.556 CB 1.435 19 residues pruned to eliminate duplicates Z: 20 19.797 2.134 0.604 0.551 0.947 0.526 CB 1.332 20 residues pruned to eliminate duplicates Z: 19 20.852 2.091 0.724 0.573 1.000 0.556 CB 1.271 19 residues pruned to eliminate duplicates Z: 16 20.120 2.184 0.614 0.503 0.933 0.533 CB 1.574 16 residues pruned to eliminate duplicates Z: 20 17.044 2.044 0.612 0.522 0.842 0.421 CB 1.379 20 residues pruned to eliminate duplicates Z: 16 14.688 2.115 0.433 0.510 0.867 0.667 CB 1.430 16 residues pruned to eliminate duplicates Z: 10 11.793 2.143 0.971 0.366 0.778 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 10 19.055 2.194 1.204 0.444 0.778 0.444 CA 1.790 10 residues pruned to eliminate duplicates Z: 10 16.277 2.066 0.958 0.525 0.889 0.556 CB 1.473 10 residues pruned to eliminate duplicates Z: 40 25.766 2.158 0.644 0.491 0.872 0.590 CB 1.346 40 residues pruned to eliminate duplicates Z: 58 35.961 2.184 0.687 0.507 0.895 0.544 CB 1.435 58 residues pruned to eliminate duplicates Z: 54 30.980 2.173 0.655 0.548 0.887 0.604 CB 1.273 54 residues pruned to eliminate duplicates Z: 10 17.796 2.308 1.021 0.469 0.778 0.667 CA 1.687 10 residues pruned to eliminate duplicates Z: 86 47.142 2.146 0.797 0.525 0.929 0.565 CB 1.391 86 residues pruned to eliminate duplicates Z: 64 39.039 2.197 0.748 0.508 0.873 0.571 CB 1.456 64 residues pruned to eliminate duplicates Z: 6 6.009 1.916 0.758 0.353 0.600 0.400 CB 1.558 6 residues pruned to eliminate duplicates Z: 46 30.727 2.103 0.780 0.498 0.867 0.578 CB 1.415 46 residues pruned to eliminate duplicates Z: 19 22.891 2.245 0.779 0.555 0.889 0.667 CB 1.441 19 residues pruned to eliminate duplicates Z: 29 36.448 2.294 0.974 0.552 0.929 0.714 CB 1.557 29 residues pruned to eliminate duplicates Z: 52 28.651 2.131 0.762 0.459 0.843 0.529 CB 1.322 52 residues pruned to eliminate duplicates Z: 22 17.778 2.076 0.746 0.501 0.762 0.619 CB 1.402 22 residues pruned to eliminate duplicates Z: 56 34.929 2.108 0.774 0.513 0.909 0.600 CB 1.367 56 residues pruned to eliminate duplicates Z: 44 34.663 2.143 0.926 0.514 0.907 0.628 CB 1.393 44 residues pruned to eliminate duplicates Z: 46 37.076 2.246 0.886 0.516 0.867 0.622 CB 1.482 46 residues pruned to eliminate duplicates Z: 38 26.448 2.070 0.784 0.515 0.838 0.622 CB 1.385 38 residues pruned to eliminate duplicates Z: 79 44.411 2.195 0.706 0.487 0.910 0.564 CB 1.496 79 residues pruned to eliminate duplicates Z: 18 14.914 2.023 0.644 0.530 0.824 0.588 CB 1.283 18 residues pruned to eliminate duplicates Z: 90 45.499 2.165 0.688 0.500 0.921 0.517 CB 1.432 90 residues pruned to eliminate duplicates Z: 67 32.110 2.141 0.641 0.420 0.879 0.545 CB 1.392 67 residues pruned to eliminate duplicates Z: 20 11.635 2.055 0.552 0.410 0.789 0.421 CB 1.166 20 residues pruned to eliminate duplicates Z: 13 12.234 2.040 0.441 0.467 0.833 0.500 CA 1.490 13 residues pruned to eliminate duplicates Z: 37 30.389 2.225 0.829 0.518 0.861 0.583 CB 1.420 37 residues pruned to eliminate duplicates Z: 38 21.137 2.127 0.601 0.501 0.811 0.622 CB 1.257 38 residues pruned to eliminate duplicates Z: 45 27.639 2.141 0.837 0.480 0.818 0.523 CB 1.321 45 residues pruned to eliminate duplicates Z: 92 46.388 2.161 0.804 0.494 0.912 0.505 CB 1.376 92 residues pruned to eliminate duplicates Z: 7 3.402 1.562 0.113 0.547 0.833 0.333 CB 0.916 7 residues pruned to eliminate duplicates Z: 79 43.953 2.152 0.774 0.513 0.910 0.551 CB 1.415 79 residues pruned to eliminate duplicates Z: 8 2.963 1.588 0.736 0.337 0.571 0.286 CB 0.849 8 residues pruned to eliminate duplicates Z: 9 11.064 2.043 1.081 0.441 0.875 0.500 CB 1.118 9 residues pruned to eliminate duplicates Z: 56 35.582 2.227 0.748 0.431 0.927 0.509 CB 1.428 56 residues pruned to eliminate duplicates Z: 11 19.915 2.205 0.966 0.413 0.900 0.500 CB 1.768 11 residues pruned to eliminate duplicates Z: 16 17.024 2.100 1.080 0.434 0.800 0.533 CB 1.347 16 residues pruned to eliminate duplicates Z: 78 40.851 2.145 0.782 0.459 0.922 0.519 CB 1.378 78 residues pruned to eliminate duplicates Z: 28 23.505 2.106 0.771 0.435 0.889 0.519 CB 1.459 28 residues pruned to eliminate duplicates Z: 17 17.597 2.115 0.860 0.385 0.938 0.500 CB 1.348 17 residues pruned to eliminate duplicates Z: 45 38.504 2.226 0.941 0.498 0.909 0.727 CB 1.480 45 residues pruned to eliminate duplicates Z: 27 20.477 2.156 0.764 0.424 0.808 0.577 CB 1.415 27 residues pruned to eliminate duplicates Z: 39 26.952 2.173 0.651 0.450 0.895 0.605 CB 1.433 39 residues pruned to eliminate duplicates Z: 21 30.229 2.227 0.967 0.486 0.950 0.500 CB 1.647 21 residues pruned to eliminate duplicates Z: 49 35.594 2.224 0.798 0.463 0.917 0.562 CB 1.456 49 residues pruned to eliminate duplicates Z: 22 27.613 2.174 0.975 0.454 0.952 0.619 CB 1.544 22 residues pruned to eliminate duplicates Z: 65 38.301 2.133 0.707 0.533 0.906 0.469 CB 1.405 65 residues pruned to eliminate duplicates Z: 28 26.667 2.126 0.887 0.461 0.926 0.556 CB 1.438 28 residues pruned to eliminate duplicates Z: 33 27.661 2.205 0.625 0.532 0.906 0.500 CB 1.460 33 residues pruned to eliminate duplicates Z: 73 47.692 2.222 0.863 0.508 0.917 0.653 CB 1.469 73 residues pruned to eliminate duplicates Z: 6 3.384 1.727 0.361 0.329 1.000 0.800 CA 0.776 6 residues pruned to eliminate duplicates Z: 74 44.448 2.152 0.783 0.516 0.945 0.507 CB 1.412 74 residues pruned to eliminate duplicates Z: 52 32.831 2.221 0.794 0.419 0.902 0.529 CB 1.392 52 residues pruned to eliminate duplicates Z: 49 34.636 2.206 0.825 0.461 0.896 0.500 CB 1.442 49 residues pruned to eliminate duplicates Z: 73 44.401 2.169 0.789 0.514 0.931 0.514 CB 1.428 73 residues pruned to eliminate duplicates Z: 38 32.630 2.222 0.973 0.470 0.892 0.541 CB 1.414 38 residues pruned to eliminate duplicates Z: 43 29.852 2.230 0.748 0.427 0.881 0.381 CB 1.448 43 residues pruned to eliminate duplicates Z: 66 36.381 2.082 0.695 0.512 0.892 0.400 CB 1.416 66 residues pruned to eliminate duplicates Z: 48 35.414 2.200 0.825 0.454 0.915 0.489 CB 1.474 48 residues pruned to eliminate duplicates Z: 28 23.588 2.183 0.675 0.486 0.926 0.407 CB 1.361 28 residues pruned to eliminate duplicates Z: 33 21.931 2.131 0.824 0.444 0.812 0.438 CB 1.300 33 residues pruned to eliminate duplicates Z: 47 31.794 2.226 0.754 0.464 0.870 0.522 CB 1.432 47 residues pruned to eliminate duplicates Z: 84 47.772 2.227 0.806 0.492 0.904 0.530 CB 1.455 84 residues pruned to eliminate duplicates Z: 25 21.829 2.227 0.577 0.497 0.917 0.542 CB 1.389 25 residues pruned to eliminate duplicates Z: 88 47.195 2.208 0.749 0.488 0.920 0.552 CB 1.443 88 residues pruned to eliminate duplicates Z: 24 23.713 2.178 0.732 0.494 0.913 0.435 CB 1.444 24 residues pruned to eliminate duplicates Z: 73 47.913 2.172 0.876 0.519 0.958 0.528 CB 1.419 73 residues pruned to eliminate duplicates Z: 54 29.533 2.046 0.639 0.525 0.906 0.434 CB 1.303 54 residues pruned to eliminate duplicates Z: 52 32.697 2.213 0.848 0.434 0.863 0.510 CB 1.389 52 residues pruned to eliminate duplicates Z: 50 31.828 2.253 0.791 0.437 0.837 0.510 CB 1.437 50 residues pruned to eliminate duplicates Z: 48 29.478 2.157 0.713 0.458 0.915 0.489 CB 1.328 48 residues pruned to eliminate duplicates Z: 30 23.024 2.175 0.677 0.465 0.897 0.379 CB 1.355 30 residues pruned to eliminate duplicates Z: 52 34.110 2.206 0.803 0.459 0.902 0.529 CB 1.388 52 residues pruned to eliminate duplicates Z: 27 19.353 2.229 0.574 0.462 0.885 0.346 CB 1.272 27 residues pruned to eliminate duplicates Z: 54 35.430 2.099 0.798 0.512 0.925 0.491 CB 1.377 54 residues pruned to eliminate duplicates Z: 55 33.005 2.159 0.875 0.422 0.889 0.537 CB 1.353 55 residues pruned to eliminate duplicates Z: 73 46.309 2.171 0.821 0.516 0.958 0.528 CB 1.419 73 residues pruned to eliminate duplicates Z: 51 31.845 2.109 0.738 0.540 0.860 0.460 CB 1.373 51 residues pruned to eliminate duplicates Z: 7 10.040 2.179 1.016 0.347 0.833 0.333 CA 1.323 7 residues pruned to eliminate duplicates Z: 65 42.467 2.132 0.818 0.520 0.938 0.516 CB 1.432 65 residues pruned to eliminate duplicates Z: 6 4.245 1.491 0.839 0.321 1.000 0.600 C 0.843 6 residues pruned to eliminate duplicates Z: 29 25.650 1.990 0.835 0.549 0.929 0.536 CB 1.363 29 residues pruned to eliminate duplicates Z: 108 54.032 2.169 0.808 0.501 0.935 0.542 CB 1.423 108 residues pruned to eliminate duplicates Z: 80 43.449 2.133 0.817 0.503 0.911 0.582 CB 1.380 80 residues pruned to eliminate duplicates Z: 30 27.248 2.057 0.790 0.587 0.931 0.690 CB 1.358 31 residues pruned to eliminate duplicates Z: 8 10.517 1.885 0.661 0.880 0.857 0.571 CA 1.073 8 residues pruned to eliminate duplicates Z: 27 22.431 1.932 0.636 0.570 0.885 0.577 CB 1.470 27 residues pruned to eliminate duplicates Z: 31 24.491 1.978 0.834 0.581 0.900 0.533 CB 1.267 31 residues pruned to eliminate duplicates Z: 109 52.838 2.181 0.744 0.517 0.935 0.583 CB 1.405 109 residues pruned to eliminate duplicates Z: 78 45.815 2.144 0.918 0.505 0.922 0.610 CB 1.370 78 residues pruned to eliminate duplicates Z: 108 53.019 2.181 0.799 0.500 0.897 0.533 CB 1.456 108 residues pruned to eliminate duplicates Z: 73 41.014 2.150 0.733 0.510 0.944 0.514 CB 1.361 73 residues pruned to eliminate duplicates Z: 30 27.330 2.042 0.823 0.593 1.000 0.621 CB 1.247 29 residues pruned to eliminate duplicates Z: 10 23.353 1.863 0.916 0.917 1.000 0.667 CA 1.540 10 residues pruned to eliminate duplicates Z: 52 36.475 2.091 0.744 0.553 0.961 0.529 CB 1.384 52 residues pruned to eliminate duplicates Z: 63 37.697 2.142 0.768 0.487 0.935 0.484 CB 1.368 63 residues pruned to eliminate duplicates Z: 50 31.961 2.055 0.728 0.551 0.959 0.510 CB 1.275 50 residues pruned to eliminate duplicates Z: 107 54.956 2.186 0.790 0.515 0.934 0.528 CB 1.439 107 residues pruned to eliminate duplicates Z: 33 24.543 1.963 0.770 0.582 0.969 0.438 CB 1.192 33 residues pruned to eliminate duplicates Z: 10 20.934 1.693 1.184 0.876 1.000 0.444 CA 1.371 10 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 127 B: 125 CC for partial structure against native data = 56.81 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.344, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.404, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.482, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.488, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.501, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.504, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.512, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.515, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.521, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.524, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1859 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 359 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 52 28.680 2.163 0.530 0.502 0.843 0.627 CB 1.436 B: 21 23.570 2.201 0.648 0.596 0.900 0.750 CB 1.472 C: 25 22.067 2.156 0.559 0.496 0.917 0.542 CB 1.468 25 residues pruned to eliminate duplicates D: 30 35.291 2.228 0.852 0.539 0.897 0.690 CB 1.705 30 residues pruned to eliminate duplicates E: 17 30.158 2.358 0.779 0.593 0.938 0.812 CB 1.755 17 residues pruned to eliminate duplicates F: 8 16.312 2.190 0.365 0.903 1.000 1.000 CB 1.470 9 residues pruned to eliminate duplicates G: 23 24.892 2.203 0.877 0.463 0.864 0.591 CB 1.543 H: 74 43.225 2.166 0.763 0.521 0.904 0.479 CB 1.436 23 residues pruned to eliminate duplicates I: 34 14.920 1.929 0.514 0.330 0.818 0.424 CB 1.309 J: 47 28.294 2.163 0.604 0.499 0.848 0.652 CB 1.420 53 residues pruned to eliminate duplicates K: 55 27.179 2.104 0.711 0.384 0.870 0.519 CB 1.336 45 residues pruned to eliminate duplicates L: 9 14.060 1.943 0.491 0.787 0.875 0.750 CA 1.524 9 residues pruned to eliminate duplicates M: 27 22.885 2.072 0.938 0.471 0.885 0.654 CB 1.300 26 residues pruned to eliminate duplicates N: 31 27.609 2.158 0.605 0.481 0.933 0.533 CB 1.589 9 residues pruned to eliminate duplicates O: 15 18.868 2.018 0.524 0.732 0.857 0.357 CA 1.551 15 residues pruned to eliminate duplicates P: 24 21.981 2.018 0.738 0.442 0.957 0.652 CB 1.450 24 residues pruned to eliminate duplicates Q: 9 15.047 1.917 0.431 0.916 1.000 1.000 CB 1.370 9 residues pruned to eliminate duplicates R: 47 31.899 2.228 0.724 0.471 0.848 0.500 CB 1.487 47 residues pruned to eliminate duplicates S: 36 24.769 2.108 0.591 0.400 0.886 0.286 CB 1.567 24 residues pruned to eliminate duplicates T: 29 23.540 2.034 0.795 0.479 0.857 0.643 CB 1.452 31 residues pruned to eliminate duplicates U: 20 16.146 2.031 0.836 0.394 0.895 0.526 CB 1.241 20 residues pruned to eliminate duplicates V: 52 31.825 2.124 0.618 0.476 0.902 0.529 CB 1.473 53 residues pruned to eliminate duplicates W: 56 40.618 2.202 0.793 0.524 0.873 0.582 CB 1.553 56 residues pruned to eliminate duplicates X: 10 23.784 1.894 0.967 0.902 1.000 0.889 CB 1.518 10 residues pruned to eliminate duplicates Y: 12 21.561 2.169 1.035 0.457 0.909 0.545 CB 1.693 12 residues pruned to eliminate duplicates Z: 8 15.591 2.147 0.327 0.873 1.000 0.857 CA 1.507 8 residues pruned to eliminate duplicates Z: 18 23.189 2.222 0.629 0.599 0.882 0.765 CB 1.602 18 residues pruned to eliminate duplicates Z: 17 17.001 2.105 0.964 0.456 0.875 0.688 CB 1.229 17 residues pruned to eliminate duplicates Z: 44 30.857 2.216 0.634 0.491 0.860 0.512 CB 1.524 44 residues pruned to eliminate duplicates Z: 30 18.939 2.032 0.558 0.447 0.862 0.379 CB 1.361 30 residues pruned to eliminate duplicates Z: 22 22.863 2.100 0.787 0.395 1.000 0.571 CB 1.485 22 residues pruned to eliminate duplicates Z: 25 13.899 1.889 0.736 0.412 0.833 0.625 CB 1.139 25 residues pruned to eliminate duplicates Z: 29 28.013 2.261 0.655 0.517 0.857 0.750 CB 1.622 29 residues pruned to eliminate duplicates Z: 21 25.828 2.208 0.779 0.493 0.950 0.650 CB 1.559 21 residues pruned to eliminate duplicates Z: 29 21.204 2.045 0.751 0.463 0.857 0.571 CB 1.356 29 residues pruned to eliminate duplicates Z: 14 20.613 2.162 0.732 0.623 0.923 0.769 CB 1.474 14 residues pruned to eliminate duplicates Z: 56 31.466 2.066 0.677 0.444 0.927 0.455 CB 1.399 56 residues pruned to eliminate duplicates Z: 9 17.759 2.154 0.755 0.548 1.000 0.375 CB 1.584 9 residues pruned to eliminate duplicates Z: 14 14.639 2.099 0.654 0.401 0.923 0.692 CB 1.406 14 residues pruned to eliminate duplicates Z: 8 14.552 2.181 0.146 0.909 1.000 1.000 CB 1.562 8 residues pruned to eliminate duplicates Z: 36 35.473 2.197 0.740 0.605 0.914 0.629 CB 1.553 18 residues pruned to eliminate duplicates Z: 8 13.936 2.109 0.249 0.851 1.000 0.571 CA 1.480 8 residues pruned to eliminate duplicates Z: 24 21.310 2.009 0.877 0.493 0.913 0.565 CB 1.300 24 residues pruned to eliminate duplicates Z: 8 15.928 2.114 0.284 0.884 1.000 0.857 CB 1.602 8 residues pruned to eliminate duplicates Z: 55 32.033 2.097 0.738 0.440 0.889 0.519 CB 1.431 55 residues pruned to eliminate duplicates Z: 6 9.764 1.780 0.752 0.562 1.000 0.400 CA 1.319 6 residues pruned to eliminate duplicates Z: 7 5.227 1.665 0.097 0.638 0.833 0.500 CB 1.233 7 residues pruned to eliminate duplicates Z: 22 21.906 2.034 0.570 0.590 0.952 0.571 CA 1.442 22 residues pruned to eliminate duplicates Z: 7 10.965 1.937 0.244 0.779 1.000 0.667 CA 1.452 7 residues pruned to eliminate duplicates Z: 61 38.113 2.196 0.743 0.509 0.867 0.683 CB 1.469 61 residues pruned to eliminate duplicates Z: 31 24.793 1.969 0.875 0.542 0.800 0.400 CA 1.471 13 residues pruned to eliminate duplicates Z: 13 15.013 2.101 0.799 0.375 0.917 0.417 CB 1.430 13 residues pruned to eliminate duplicates Z: 8 20.820 2.196 0.598 0.875 1.000 0.714 CA 1.631 8 residues pruned to eliminate duplicates Z: 78 45.725 2.158 0.775 0.500 0.948 0.571 CB 1.435 78 residues pruned to eliminate duplicates Z: 10 16.158 1.866 0.403 0.884 1.000 0.889 CA 1.487 10 residues pruned to eliminate duplicates Z: 64 39.343 2.100 0.667 0.536 0.921 0.540 CB 1.485 64 residues pruned to eliminate duplicates Z: 13 20.015 2.126 1.140 0.420 1.000 0.500 CB 1.380 13 residues pruned to eliminate duplicates Z: 54 33.311 2.068 0.664 0.511 0.925 0.472 CB 1.423 55 residues pruned to eliminate duplicates Z: 7 8.864 1.908 0.497 0.776 0.667 0.667 CA 1.489 7 residues pruned to eliminate duplicates Z: 28 23.814 2.133 0.814 0.426 0.852 0.444 CB 1.501 28 residues pruned to eliminate duplicates Z: 8 11.652 1.978 0.607 0.820 0.714 0.429 CA 1.469 8 residues pruned to eliminate duplicates Z: 12 16.633 1.608 1.033 0.882 1.000 0.545 CA 1.110 11 residues pruned to eliminate duplicates Z: 22 20.215 2.109 0.473 0.609 0.905 0.619 CB 1.415 21 residues pruned to eliminate duplicates Z: 8 17.655 2.142 0.700 0.895 0.857 0.571 CA 1.533 8 residues pruned to eliminate duplicates Z: 52 37.587 2.088 0.718 0.538 0.922 0.529 CB 1.534 52 residues pruned to eliminate duplicates Z: 9 14.450 1.879 0.509 0.871 1.000 0.625 CA 1.314 9 residues pruned to eliminate duplicates Z: 41 28.507 2.056 0.649 0.553 0.875 0.625 CB 1.443 41 residues pruned to eliminate duplicates Z: 38 30.972 2.135 0.786 0.499 0.919 0.649 CB 1.455 38 residues pruned to eliminate duplicates Z: 23 22.716 2.025 0.609 0.579 0.909 0.545 CB 1.515 23 residues pruned to eliminate duplicates Z: 8 17.358 2.140 0.480 0.873 1.000 0.714 CA 1.509 8 residues pruned to eliminate duplicates Z: 49 34.268 2.127 0.727 0.493 0.917 0.521 CB 1.479 49 residues pruned to eliminate duplicates Z: 8 19.157 2.058 0.661 0.868 1.000 0.857 CA 1.548 8 residues pruned to eliminate duplicates Z: 35 21.504 2.058 0.561 0.490 0.912 0.529 CB 1.272 35 residues pruned to eliminate duplicates Z: 10 19.350 1.934 0.764 0.864 1.000 0.889 CA 1.386 10 residues pruned to eliminate duplicates Z: 24 28.478 2.240 0.632 0.553 0.957 0.696 CB 1.613 24 residues pruned to eliminate duplicates Z: 22 21.714 2.037 0.613 0.650 0.952 0.524 CB 1.317 22 residues pruned to eliminate duplicates Z: 19 18.296 1.997 0.653 0.478 0.889 0.444 CA 1.502 19 residues pruned to eliminate duplicates Z: 12 18.232 1.680 0.875 0.814 1.000 0.727 CA 1.329 12 residues pruned to eliminate duplicates Z: 24 18.590 1.942 0.585 0.470 0.913 0.478 CB 1.422 24 residues pruned to eliminate duplicates Z: 8 11.312 2.088 0.094 0.863 1.000 1.000 CB 1.373 8 residues pruned to eliminate duplicates Z: 30 29.795 2.245 0.628 0.585 0.931 0.690 CB 1.498 30 residues pruned to eliminate duplicates Z: 52 31.501 2.124 0.588 0.516 0.922 0.549 CB 1.396 50 residues pruned to eliminate duplicates Z: 17 19.434 2.040 1.237 0.407 0.875 0.625 CB 1.341 17 residues pruned to eliminate duplicates Z: 28 27.176 2.079 0.701 0.618 0.889 0.630 CB 1.488 28 residues pruned to eliminate duplicates Z: 11 18.085 1.811 0.694 0.884 1.000 0.800 CB 1.347 11 residues pruned to eliminate duplicates Z: 17 20.842 2.064 1.001 0.469 0.938 0.688 CB 1.389 17 residues pruned to eliminate duplicates Z: 8 15.605 2.127 0.391 0.890 1.000 1.000 CB 1.434 8 residues pruned to eliminate duplicates Z: 6 7.150 2.077 0.458 0.838 0.600 0.600 CA 1.316 6 residues pruned to eliminate duplicates Z: 16 17.229 2.013 0.865 0.451 1.000 0.667 CB 1.246 16 residues pruned to eliminate duplicates Z: 21 22.979 2.123 0.700 0.536 0.900 0.600 CA 1.527 21 residues pruned to eliminate duplicates Z: 25 23.865 2.158 0.835 0.452 0.875 0.583 CB 1.477 25 residues pruned to eliminate duplicates Z: 7 8.774 1.934 0.433 0.884 0.833 0.667 CB 1.120 7 residues pruned to eliminate duplicates Z: 42 24.454 2.124 0.542 0.450 0.805 0.463 CB 1.525 42 residues pruned to eliminate duplicates Z: 21 18.734 2.051 0.805 0.411 0.850 0.300 CB 1.461 21 residues pruned to eliminate duplicates Z: 11 15.510 2.042 0.661 0.586 1.000 0.600 CA 1.331 11 residues pruned to eliminate duplicates Z: 31 18.332 2.061 0.562 0.426 0.900 0.333 CB 1.248 31 residues pruned to eliminate duplicates Z: 9 12.218 1.983 0.187 0.881 1.000 1.000 CB 1.329 9 residues pruned to eliminate duplicates Z: 10 18.261 1.906 1.013 0.823 0.889 0.778 CA 1.348 10 residues pruned to eliminate duplicates Z: 29 23.048 2.025 0.800 0.439 0.893 0.607 CB 1.425 29 residues pruned to eliminate duplicates Z: 11 11.294 1.886 0.805 0.518 0.900 0.600 CB 1.145 11 residues pruned to eliminate duplicates Z: 27 18.507 2.007 0.651 0.447 0.846 0.577 CB 1.367 27 residues pruned to eliminate duplicates Z: 10 19.785 1.968 0.599 0.889 1.000 0.778 CB 1.508 10 residues pruned to eliminate duplicates Z: 21 17.297 1.954 0.603 0.476 0.900 0.450 CA 1.405 21 residues pruned to eliminate duplicates Z: 14 20.261 2.140 0.519 0.750 0.846 0.385 CA 1.634 14 residues pruned to eliminate duplicates Z: 21 14.498 1.950 0.365 0.561 0.950 0.650 CB 1.208 21 residues pruned to eliminate duplicates Z: 8 14.321 1.955 0.357 0.867 1.000 0.714 CB 1.493 8 residues pruned to eliminate duplicates Z: 11 5.496 1.735 0.704 0.340 0.600 0.300 CB 1.166 11 residues pruned to eliminate duplicates Z: 23 16.527 2.098 0.506 0.532 0.773 0.636 CB 1.398 23 residues pruned to eliminate duplicates Z: 20 18.421 2.148 0.630 0.574 0.895 0.579 CB 1.257 20 residues pruned to eliminate duplicates Z: 21 20.785 2.143 0.717 0.533 0.850 0.750 CB 1.438 21 residues pruned to eliminate duplicates Z: 16 19.039 1.982 0.961 0.546 0.867 0.600 CB 1.395 16 residues pruned to eliminate duplicates Z: 12 18.226 1.766 0.726 0.929 1.000 0.818 CA 1.262 12 residues pruned to eliminate duplicates Z: 7 11.454 1.922 0.702 0.833 1.000 0.500 CA 1.072 7 residues pruned to eliminate duplicates Z: 61 32.108 2.174 0.685 0.420 0.850 0.467 CB 1.447 61 residues pruned to eliminate duplicates Z: 65 29.924 2.140 0.714 0.417 0.797 0.500 CB 1.396 65 residues pruned to eliminate duplicates Z: 10 15.705 1.795 0.683 0.857 1.000 0.778 CB 1.277 10 residues pruned to eliminate duplicates Z: 29 24.469 2.105 0.676 0.458 0.857 0.464 CB 1.597 29 residues pruned to eliminate duplicates Z: 12 13.270 1.958 0.694 0.510 0.909 0.818 CB 1.314 12 residues pruned to eliminate duplicates Z: 21 17.798 2.098 0.633 0.565 0.900 0.550 CB 1.212 21 residues pruned to eliminate duplicates Z: 6 4.845 1.812 0.179 0.807 0.600 0.400 CA 1.293 6 residues pruned to eliminate duplicates Z: 6 2.762 1.957 0.046 0.703 0.600 0.200 CB 0.836 6 residues pruned to eliminate duplicates Z: 53 33.665 2.079 0.678 0.510 0.923 0.558 CB 1.436 53 residues pruned to eliminate duplicates Z: 6 3.949 1.688 0.588 0.451 0.600 0.600 CA 1.155 6 residues pruned to eliminate duplicates Z: 24 24.767 2.083 0.833 0.557 0.957 0.739 CB 1.339 24 residues pruned to eliminate duplicates Z: 9 20.018 2.095 0.661 0.901 1.000 0.750 CA 1.452 9 residues pruned to eliminate duplicates Z: 7 8.747 2.002 0.522 0.769 0.667 0.500 CA 1.385 7 residues pruned to eliminate duplicates Z: 13 15.618 1.910 0.604 0.624 1.000 0.750 CA 1.309 13 residues pruned to eliminate duplicates Z: 52 27.102 2.084 0.534 0.482 0.882 0.569 CB 1.369 52 residues pruned to eliminate duplicates Z: 21 22.069 2.029 0.712 0.563 0.950 0.550 CA 1.407 21 residues pruned to eliminate duplicates Z: 8 11.398 2.011 0.382 0.834 0.857 0.571 CA 1.356 8 residues pruned to eliminate duplicates Z: 50 32.874 2.134 0.618 0.453 0.898 0.531 CB 1.589 50 residues pruned to eliminate duplicates Z: 11 16.511 1.702 0.870 0.901 1.000 0.800 CA 1.170 11 residues pruned to eliminate duplicates Z: 21 21.629 2.107 0.580 0.574 0.850 0.600 CB 1.592 21 residues pruned to eliminate duplicates Z: 22 24.216 2.011 0.622 0.609 1.000 0.810 CB 1.460 22 residues pruned to eliminate duplicates Z: 78 48.615 2.244 0.772 0.500 0.909 0.558 CB 1.533 78 residues pruned to eliminate duplicates Z: 6 9.105 2.033 0.179 0.855 0.800 0.800 CA 1.566 6 residues pruned to eliminate duplicates Z: 27 16.069 2.058 0.588 0.395 0.885 0.500 CB 1.218 27 residues pruned to eliminate duplicates Z: 9 6.592 1.664 0.680 0.371 0.750 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 28 24.174 2.028 0.887 0.458 0.852 0.556 CB 1.490 28 residues pruned to eliminate duplicates Z: 21 17.356 2.051 0.475 0.518 1.000 0.500 CB 1.260 21 residues pruned to eliminate duplicates Z: 24 19.825 1.849 0.565 0.645 0.913 0.696 CB 1.366 24 residues pruned to eliminate duplicates Z: 11 9.710 1.803 0.484 0.574 0.800 0.400 CB 1.336 11 residues pruned to eliminate duplicates Z: 65 30.610 2.064 0.619 0.469 0.859 0.594 CB 1.375 65 residues pruned to eliminate duplicates Z: 6 11.763 2.025 0.224 0.862 1.000 0.800 CB 1.559 6 residues pruned to eliminate duplicates Z: 27 20.264 2.001 0.644 0.540 0.923 0.615 CB 1.258 27 residues pruned to eliminate duplicates Z: 19 18.429 2.199 0.441 0.533 1.000 0.500 CB 1.327 19 residues pruned to eliminate duplicates Z: 6 2.898 1.885 -0.112 0.627 0.600 0.400 CA 1.145 6 residues pruned to eliminate duplicates Z: 28 27.992 1.965 0.713 0.707 1.000 0.556 CB 1.325 28 residues pruned to eliminate duplicates Z: 23 13.550 1.999 0.246 0.446 0.864 0.545 CB 1.420 23 residues pruned to eliminate duplicates Z: 9 12.376 1.809 0.533 0.821 0.875 0.625 CA 1.365 9 residues pruned to eliminate duplicates Z: 27 26.516 2.141 0.734 0.579 0.885 0.615 CB 1.468 28 residues pruned to eliminate duplicates Z: 7 10.815 1.881 0.358 0.865 1.000 0.833 CA 1.266 7 residues pruned to eliminate duplicates Z: 45 27.724 2.116 0.704 0.443 0.909 0.500 CB 1.352 45 residues pruned to eliminate duplicates Z: 7 8.064 1.925 0.512 0.899 1.000 0.667 CB 0.809 7 residues pruned to eliminate duplicates Z: 10 20.358 1.864 0.965 0.881 1.000 0.556 CA 1.342 10 residues pruned to eliminate duplicates Z: 41 25.559 2.102 0.677 0.534 0.825 0.600 CB 1.344 41 residues pruned to eliminate duplicates Z: 7 6.936 1.669 0.471 0.708 0.833 0.667 C 1.145 7 residues pruned to eliminate duplicates Z: 7 12.284 2.120 0.034 0.882 1.000 1.000 CB 1.656 7 residues pruned to eliminate duplicates Z: 11 15.123 2.095 0.554 0.577 1.000 0.800 CB 1.364 11 residues pruned to eliminate duplicates Z: 8 10.346 1.951 0.333 0.895 1.000 0.714 CB 1.078 8 residues pruned to eliminate duplicates Z: 21 21.780 2.102 0.742 0.543 0.850 0.550 CA 1.500 21 residues pruned to eliminate duplicates Z: 10 27.235 1.998 1.126 0.920 1.000 0.778 CA 1.506 10 residues pruned to eliminate duplicates Z: 7 7.851 1.904 0.474 0.847 0.833 0.667 CB 1.017 7 residues pruned to eliminate duplicates Z: 10 13.231 1.854 0.355 0.865 1.000 0.889 CA 1.286 10 residues pruned to eliminate duplicates Z: 7 9.231 1.952 0.831 0.894 0.833 0.833 CB 0.907 7 residues pruned to eliminate duplicates Z: 29 24.380 2.032 0.802 0.502 0.929 0.643 CB 1.353 29 residues pruned to eliminate duplicates Z: 12 5.048 1.491 0.174 0.699 0.909 0.727 CB 0.798 12 residues pruned to eliminate duplicates Z: 30 21.284 2.052 0.751 0.367 0.897 0.448 CB 1.415 30 residues pruned to eliminate duplicates Z: 22 17.208 2.093 0.396 0.533 0.905 0.524 CB 1.375 22 residues pruned to eliminate duplicates Z: 10 17.286 1.812 0.765 0.872 1.000 0.778 CA 1.314 10 residues pruned to eliminate duplicates Z: 41 29.707 2.079 0.812 0.492 0.925 0.600 CB 1.359 41 residues pruned to eliminate duplicates Z: 7 6.101 1.976 0.355 0.407 0.833 0.500 CB 1.231 7 residues pruned to eliminate duplicates Z: 7 8.002 1.899 0.405 0.891 1.000 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 8 8.895 1.665 0.630 0.872 0.857 0.857 CA 1.053 8 residues pruned to eliminate duplicates Z: 20 17.590 1.968 0.833 0.360 0.842 0.632 CB 1.544 20 residues pruned to eliminate duplicates Z: 35 30.353 2.121 0.849 0.539 0.853 0.676 CB 1.499 35 residues pruned to eliminate duplicates Z: 11 22.752 1.773 1.011 0.915 1.000 0.700 CA 1.427 11 residues pruned to eliminate duplicates Z: 18 13.988 1.979 0.834 0.471 0.824 0.647 CB 1.169 18 residues pruned to eliminate duplicates Z: 8 2.827 1.572 0.305 0.294 0.857 0.429 CB 0.765 8 residues pruned to eliminate duplicates Z: 17 8.045 1.896 0.319 0.363 0.750 0.438 CB 1.242 17 residues pruned to eliminate duplicates Z: 27 18.592 2.024 0.474 0.501 0.923 0.577 CB 1.323 27 residues pruned to eliminate duplicates Z: 15 18.987 2.002 0.696 0.753 0.857 0.571 CA 1.391 15 residues pruned to eliminate duplicates Z: 52 33.787 2.129 0.727 0.552 0.843 0.471 CB 1.450 52 residues pruned to eliminate duplicates Z: 21 13.683 2.059 0.374 0.478 0.700 0.450 CB 1.579 21 residues pruned to eliminate duplicates Z: 11 19.227 1.710 1.046 0.901 1.000 1.000 CA 1.240 11 residues pruned to eliminate duplicates Z: 36 25.106 2.127 0.667 0.444 0.857 0.429 CB 1.479 36 residues pruned to eliminate duplicates Z: 20 21.022 2.088 0.519 0.599 1.000 0.579 CB 1.384 20 residues pruned to eliminate duplicates Z: 18 13.656 1.923 0.335 0.467 0.882 0.471 CA 1.512 18 residues pruned to eliminate duplicates Z: 73 39.558 2.066 0.664 0.498 0.903 0.444 CB 1.505 73 residues pruned to eliminate duplicates Z: 54 34.532 2.176 0.594 0.534 0.925 0.642 CB 1.429 54 residues pruned to eliminate duplicates Z: 23 18.589 1.870 0.463 0.546 1.000 0.591 CA 1.386 23 residues pruned to eliminate duplicates Z: 7 2.638 1.523 0.769 0.259 0.500 0.333 CB 1.053 7 residues pruned to eliminate duplicates Z: 23 29.677 2.276 0.779 0.591 0.864 0.727 CB 1.659 23 residues pruned to eliminate duplicates Z: 17 15.739 2.082 0.615 0.426 0.875 0.625 CB 1.444 17 residues pruned to eliminate duplicates Z: 9 6.149 1.568 0.169 0.554 1.000 0.875 CB 1.126 9 residues pruned to eliminate duplicates Z: 23 19.024 2.046 0.705 0.426 0.909 0.455 CB 1.381 23 residues pruned to eliminate duplicates Z: 12 13.389 1.901 0.601 0.674 0.818 0.636 CA 1.381 12 residues pruned to eliminate duplicates Z: 28 25.719 2.131 0.887 0.466 0.889 0.556 CB 1.434 28 residues pruned to eliminate duplicates Z: 21 22.316 2.121 0.798 0.570 0.900 0.750 CB 1.359 21 residues pruned to eliminate duplicates Z: 58 32.427 2.138 0.658 0.406 0.877 0.421 CB 1.525 58 residues pruned to eliminate duplicates Z: 29 25.939 2.065 0.661 0.494 0.964 0.643 CB 1.491 29 residues pruned to eliminate duplicates Z: 9 8.974 1.762 0.560 0.664 0.875 0.750 CB 1.133 9 residues pruned to eliminate duplicates Z: 8 19.154 2.102 0.514 0.899 1.000 0.571 CA 1.626 8 residues pruned to eliminate duplicates Z: 8 9.280 1.864 0.602 0.645 1.000 0.571 CB 1.025 8 residues pruned to eliminate duplicates Z: 27 24.033 2.059 0.777 0.485 0.962 0.654 CB 1.360 27 residues pruned to eliminate duplicates Z: 8 12.538 1.978 0.274 0.873 0.857 0.571 CA 1.598 8 residues pruned to eliminate duplicates Z: 9 10.977 1.816 0.089 0.896 1.000 1.000 CA 1.406 9 residues pruned to eliminate duplicates Z: 9 17.217 1.948 0.546 0.886 1.000 1.000 CB 1.458 9 residues pruned to eliminate duplicates Z: 8 11.902 1.993 0.564 0.720 0.857 0.857 CB 1.380 8 residues pruned to eliminate duplicates Z: 11 17.368 1.690 0.824 0.880 1.000 0.800 CA 1.292 11 residues pruned to eliminate duplicates Z: 12 16.011 1.696 0.950 0.862 0.909 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 20 14.397 1.969 0.515 0.556 0.895 0.579 CB 1.172 20 residues pruned to eliminate duplicates Z: 29 31.641 2.298 0.732 0.576 0.893 0.750 CB 1.564 29 residues pruned to eliminate duplicates Z: 11 10.871 2.041 0.525 0.417 0.800 0.500 CA 1.505 11 residues pruned to eliminate duplicates Z: 19 18.363 2.234 0.668 0.469 0.833 0.333 CB 1.438 19 residues pruned to eliminate duplicates Z: 26 20.718 2.176 0.563 0.460 0.920 0.560 CB 1.379 26 residues pruned to eliminate duplicates Z: 28 28.199 2.011 0.890 0.611 0.926 0.481 CB 1.387 28 residues pruned to eliminate duplicates Z: 7 7.979 2.172 0.580 0.330 1.000 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 11 18.201 1.744 0.920 0.858 1.000 0.700 CA 1.266 11 residues pruned to eliminate duplicates Z: 22 20.867 2.168 0.548 0.529 0.905 0.476 CB 1.457 22 residues pruned to eliminate duplicates Z: 6 2.385 1.497 0.129 0.393 0.800 0.400 C 0.883 6 residues pruned to eliminate duplicates Z: 53 34.641 2.092 0.678 0.564 0.904 0.481 CB 1.423 53 residues pruned to eliminate duplicates Z: 32 16.867 2.020 0.581 0.426 0.871 0.516 CB 1.175 32 residues pruned to eliminate duplicates Z: 12 16.269 1.764 0.456 0.882 1.000 0.455 CA 1.382 12 residues pruned to eliminate duplicates Z: 22 18.342 1.919 0.791 0.492 0.857 0.667 CB 1.369 22 residues pruned to eliminate duplicates Z: 20 18.546 2.178 0.634 0.551 0.737 0.368 CB 1.544 20 residues pruned to eliminate duplicates Z: 30 30.524 2.180 0.716 0.531 0.931 0.724 CB 1.579 30 residues pruned to eliminate duplicates Z: 57 38.171 2.186 0.828 0.458 0.929 0.536 CB 1.435 57 residues pruned to eliminate duplicates Z: 32 21.620 2.139 0.702 0.410 0.871 0.581 CB 1.345 32 residues pruned to eliminate duplicates Z: 37 31.712 2.187 0.729 0.580 0.889 0.667 CB 1.456 37 residues pruned to eliminate duplicates Z: 15 8.633 1.707 0.180 0.568 0.929 0.571 CB 1.155 15 residues pruned to eliminate duplicates Z: 16 15.528 1.991 0.771 0.544 0.933 0.733 CB 1.167 16 residues pruned to eliminate duplicates Z: 27 18.922 2.110 0.590 0.468 0.846 0.615 CB 1.350 27 residues pruned to eliminate duplicates Z: 12 14.110 1.657 0.619 0.892 1.000 0.909 CA 1.140 12 residues pruned to eliminate duplicates Z: 22 19.387 2.085 0.614 0.494 0.952 0.524 CB 1.328 22 residues pruned to eliminate duplicates Z: 10 13.030 1.671 0.432 0.857 1.000 0.556 CA 1.338 10 residues pruned to eliminate duplicates Z: 34 29.169 2.090 0.851 0.469 0.879 0.636 CB 1.541 34 residues pruned to eliminate duplicates Z: 19 14.087 1.984 0.526 0.455 0.889 0.722 CB 1.293 19 residues pruned to eliminate duplicates Z: 7 7.402 1.526 0.526 0.876 1.000 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 20 13.335 1.887 0.409 0.470 0.895 0.579 CA 1.325 20 residues pruned to eliminate duplicates Z: 9 10.983 2.213 0.454 0.298 0.875 0.625 CB 1.729 9 residues pruned to eliminate duplicates Z: 18 17.721 2.014 0.654 0.485 0.941 0.588 CB 1.391 18 residues pruned to eliminate duplicates Z: 11 21.653 1.793 1.216 0.842 1.000 0.500 CA 1.284 11 residues pruned to eliminate duplicates Z: 7 6.920 1.772 0.266 0.881 1.000 0.833 CA 0.912 7 residues pruned to eliminate duplicates Z: 20 20.304 2.007 0.668 0.475 0.947 0.684 CB 1.506 20 residues pruned to eliminate duplicates Z: 6 3.339 1.652 0.087 0.859 0.800 0.600 CB 0.765 6 residues pruned to eliminate duplicates Z: 9 15.297 1.923 0.605 0.821 0.875 0.625 CA 1.517 9 residues pruned to eliminate duplicates Z: 9 16.005 1.968 0.736 0.845 0.875 0.500 CA 1.408 9 residues pruned to eliminate duplicates Z: 11 23.525 1.758 1.175 0.919 1.000 0.600 CA 1.371 11 residues pruned to eliminate duplicates Z: 19 19.452 1.975 0.638 0.549 0.889 0.444 CB 1.520 19 residues pruned to eliminate duplicates Z: 8 10.495 2.076 0.410 0.515 0.857 0.571 CA 1.557 8 residues pruned to eliminate duplicates Z: 9 4.512 1.472 0.668 0.634 0.625 0.500 CB 0.916 Z: 37 39.168 2.159 0.854 0.591 0.972 0.583 CB 1.537 38 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.788 1.779 0.206 0.348 0.833 0.333 CB 1.020 7 residues pruned to eliminate duplicates Z: 49 37.039 2.136 0.771 0.548 0.896 0.625 CB 1.505 47 residues pruned to eliminate duplicates Z: 6 6.300 1.621 0.764 0.393 1.000 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 22 26.257 2.118 0.721 0.584 0.952 0.476 CA 1.522 24 residues pruned to eliminate duplicates Z: 6 4.461 1.476 0.530 0.287 1.000 0.400 C 1.123 6 residues pruned to eliminate duplicates Z: 50 35.572 2.160 0.549 0.546 0.939 0.612 CB 1.546 50 residues pruned to eliminate duplicates Z: 20 23.634 2.233 0.621 0.599 0.895 0.789 CB 1.524 20 residues pruned to eliminate duplicates Z: 30 23.920 2.146 0.663 0.531 0.897 0.621 CB 1.346 30 residues pruned to eliminate duplicates Z: 34 26.462 2.169 0.713 0.527 0.879 0.636 CB 1.375 34 residues pruned to eliminate duplicates Z: 95 46.995 2.044 0.775 0.506 0.894 0.553 CB 1.487 95 residues pruned to eliminate duplicates Z: 19 23.588 2.144 0.716 0.590 0.944 0.778 CB 1.468 19 residues pruned to eliminate duplicates Z: 20 25.705 2.170 0.791 0.550 0.947 0.789 CB 1.525 20 residues pruned to eliminate duplicates Z: 23 27.628 2.189 0.783 0.553 0.909 0.682 CB 1.577 23 residues pruned to eliminate duplicates Z: 20 22.039 2.125 0.718 0.562 0.895 0.789 CB 1.458 20 residues pruned to eliminate duplicates Z: 49 35.928 2.167 0.715 0.543 0.896 0.625 CB 1.493 49 residues pruned to eliminate duplicates Z: 20 28.711 2.219 0.879 0.608 0.947 0.737 CB 1.505 20 residues pruned to eliminate duplicates Z: 34 26.531 2.196 0.619 0.538 0.909 0.667 CB 1.377 34 residues pruned to eliminate duplicates Z: 32 30.541 2.222 0.728 0.565 0.903 0.613 CB 1.485 32 residues pruned to eliminate duplicates Z: 43 26.707 2.105 0.633 0.478 0.881 0.643 CB 1.391 43 residues pruned to eliminate duplicates Z: 75 38.082 2.117 0.645 0.493 0.892 0.568 CB 1.435 75 residues pruned to eliminate duplicates Z: 30 29.733 2.220 0.752 0.554 0.897 0.793 CB 1.502 30 residues pruned to eliminate duplicates Z: 42 27.060 2.135 0.706 0.491 0.878 0.634 CB 1.334 42 residues pruned to eliminate duplicates Z: 77 43.938 2.150 0.779 0.519 0.908 0.645 CB 1.424 77 residues pruned to eliminate duplicates Z: 50 31.566 2.183 0.617 0.498 0.918 0.531 CB 1.394 50 residues pruned to eliminate duplicates Z: 11 19.130 2.181 0.693 0.574 1.000 0.400 CB 1.526 11 residues pruned to eliminate duplicates Z: 48 34.320 2.191 0.888 0.479 0.915 0.596 CB 1.351 48 residues pruned to eliminate duplicates Z: 85 34.839 2.169 0.577 0.418 0.857 0.464 CB 1.413 85 residues pruned to eliminate duplicates Z: 32 18.825 2.025 0.647 0.380 0.839 0.387 CB 1.374 32 residues pruned to eliminate duplicates Z: 48 39.316 2.204 0.673 0.575 0.936 0.617 CB 1.546 48 residues pruned to eliminate duplicates Z: 6 3.693 1.521 0.425 0.476 0.800 0.200 CB 0.976 6 residues pruned to eliminate duplicates Z: 45 33.245 2.149 0.650 0.461 0.977 0.500 CB 1.505 45 residues pruned to eliminate duplicates Z: 28 13.890 1.929 0.719 0.318 0.815 0.481 CB 1.210 28 residues pruned to eliminate duplicates Z: 17 17.949 2.151 0.890 0.432 0.938 0.500 CB 1.263 17 residues pruned to eliminate duplicates Z: 22 19.027 2.095 0.798 0.326 0.952 0.476 CB 1.401 22 residues pruned to eliminate duplicates Z: 19 20.897 2.131 0.811 0.352 1.000 0.389 CB 1.498 19 residues pruned to eliminate duplicates Z: 23 17.742 2.072 0.721 0.319 0.955 0.500 CB 1.357 23 residues pruned to eliminate duplicates Z: 25 17.675 1.986 0.845 0.325 0.917 0.417 CB 1.302 25 residues pruned to eliminate duplicates Z: 16 15.008 2.003 0.533 0.419 0.867 0.533 CB 1.585 16 residues pruned to eliminate duplicates Z: 14 8.262 1.778 0.307 0.425 1.000 0.692 CB 1.065 14 residues pruned to eliminate duplicates Z: 24 14.998 2.030 0.498 0.435 0.870 0.522 CB 1.265 24 residues pruned to eliminate duplicates Z: 40 24.756 2.154 0.653 0.386 0.897 0.410 CB 1.401 40 residues pruned to eliminate duplicates Z: 57 30.097 2.137 0.564 0.388 0.857 0.446 CB 1.580 57 residues pruned to eliminate duplicates Z: 79 41.512 2.115 0.695 0.517 0.897 0.513 CB 1.436 79 residues pruned to eliminate duplicates Z: 47 30.874 2.149 0.670 0.464 0.870 0.543 CB 1.513 47 residues pruned to eliminate duplicates Z: 22 25.457 2.144 0.848 0.485 0.905 0.619 CB 1.574 22 residues pruned to eliminate duplicates Z: 11 12.936 2.022 0.595 0.485 0.900 0.400 CB 1.431 11 residues pruned to eliminate duplicates Z: 36 24.553 2.103 0.530 0.440 0.886 0.486 CB 1.550 36 residues pruned to eliminate duplicates Z: 40 29.176 2.181 0.693 0.462 0.923 0.615 CB 1.425 40 residues pruned to eliminate duplicates Z: 53 32.683 2.074 0.639 0.470 0.904 0.365 CB 1.521 53 residues pruned to eliminate duplicates Z: 52 36.671 2.136 0.640 0.543 0.922 0.412 CB 1.524 52 residues pruned to eliminate duplicates Z: 47 32.038 2.139 0.657 0.464 0.913 0.587 CB 1.515 47 residues pruned to eliminate duplicates Z: 78 41.779 2.111 0.686 0.519 0.909 0.494 CB 1.445 79 residues pruned to eliminate duplicates Z: 9 8.898 1.933 0.230 0.535 0.875 0.750 CA 1.461 9 residues pruned to eliminate duplicates Z: 14 11.338 2.060 0.542 0.460 0.692 0.462 CB 1.489 14 residues pruned to eliminate duplicates Z: 25 21.752 2.086 0.669 0.467 0.833 0.375 CB 1.582 25 residues pruned to eliminate duplicates Z: 54 33.847 2.100 0.642 0.522 0.868 0.453 CB 1.521 54 residues pruned to eliminate duplicates Z: 48 28.721 2.089 0.583 0.450 0.894 0.404 CB 1.491 48 residues pruned to eliminate duplicates Z: 43 22.120 2.101 0.477 0.418 0.833 0.452 CB 1.437 43 residues pruned to eliminate duplicates Z: 79 41.826 2.117 0.706 0.510 0.885 0.551 CB 1.468 79 residues pruned to eliminate duplicates Z: 61 36.476 2.104 0.630 0.537 0.900 0.533 CB 1.471 61 residues pruned to eliminate duplicates Z: 35 23.724 2.165 0.580 0.428 0.824 0.294 CB 1.555 35 residues pruned to eliminate duplicates Z: 54 36.287 2.079 0.686 0.544 0.925 0.491 CB 1.474 54 residues pruned to eliminate duplicates Z: 58 35.006 2.155 0.623 0.429 0.912 0.544 CB 1.564 58 residues pruned to eliminate duplicates Z: 75 43.223 2.109 0.690 0.507 0.919 0.568 CB 1.524 75 residues pruned to eliminate duplicates Z: 24 20.260 2.136 0.599 0.463 0.826 0.435 CB 1.554 24 residues pruned to eliminate duplicates Z: 29 23.919 2.155 0.534 0.438 0.929 0.321 CB 1.571 29 residues pruned to eliminate duplicates Z: 59 32.272 2.023 0.737 0.479 0.845 0.483 CB 1.458 59 residues pruned to eliminate duplicates Z: 49 35.556 2.145 0.827 0.471 0.917 0.625 CB 1.471 49 residues pruned to eliminate duplicates Z: 77 39.905 2.098 0.710 0.498 0.882 0.461 CB 1.450 77 residues pruned to eliminate duplicates Z: 80 43.419 2.116 0.726 0.517 0.899 0.557 CB 1.464 80 residues pruned to eliminate duplicates Z: 57 32.584 2.156 0.593 0.417 0.893 0.482 CB 1.549 57 residues pruned to eliminate duplicates Z: 22 14.578 2.010 0.609 0.407 0.810 0.381 CB 1.340 22 residues pruned to eliminate duplicates Z: 55 34.026 2.051 0.674 0.539 0.889 0.426 CB 1.461 55 residues pruned to eliminate duplicates Z: 53 30.723 2.106 0.621 0.520 0.827 0.423 CB 1.479 53 residues pruned to eliminate duplicates Z: 81 39.732 2.090 0.690 0.458 0.900 0.500 CB 1.458 81 residues pruned to eliminate duplicates Z: 63 37.901 2.105 0.748 0.523 0.871 0.468 CB 1.469 63 residues pruned to eliminate duplicates Z: 75 41.962 2.109 0.698 0.517 0.892 0.459 CB 1.502 75 residues pruned to eliminate duplicates Z: 52 38.184 2.122 0.748 0.552 0.902 0.471 CB 1.520 52 residues pruned to eliminate duplicates Z: 28 32.569 2.088 0.842 0.607 1.000 0.556 CA 1.473 28 residues pruned to eliminate duplicates Z: 30 30.951 2.072 0.832 0.620 0.966 0.586 CB 1.401 30 residues pruned to eliminate duplicates Z: 54 35.876 2.076 0.719 0.518 0.887 0.434 CB 1.530 54 residues pruned to eliminate duplicates Z: 42 29.105 1.951 0.809 0.565 0.902 0.610 CB 1.340 42 residues pruned to eliminate duplicates Z: 63 39.916 2.086 0.753 0.527 0.919 0.548 CB 1.469 63 residues pruned to eliminate duplicates Z: 77 42.284 2.073 0.692 0.521 0.947 0.526 CB 1.429 77 residues pruned to eliminate duplicates Z: 52 35.934 2.090 0.692 0.536 0.902 0.490 CB 1.522 52 residues pruned to eliminate duplicates Z: 57 32.250 2.054 0.645 0.491 0.875 0.500 CB 1.471 57 residues pruned to eliminate duplicates Z: 54 36.838 2.055 0.774 0.528 0.906 0.396 CB 1.491 54 residues pruned to eliminate duplicates Z: 53 38.197 2.097 0.682 0.554 0.923 0.462 CB 1.544 53 residues pruned to eliminate duplicates Z: 53 35.905 2.058 0.786 0.542 0.885 0.577 CB 1.470 53 residues pruned to eliminate duplicates Z: 29 31.519 2.092 0.928 0.622 0.929 0.500 CB 1.417 29 residues pruned to eliminate duplicates Z: 12 17.194 1.686 1.065 0.881 0.909 0.545 CA 1.186 12 residues pruned to eliminate duplicates Z: 52 37.471 2.118 0.669 0.562 0.941 0.529 CB 1.485 52 residues pruned to eliminate duplicates Z: 53 36.297 2.078 0.791 0.534 0.885 0.558 CB 1.479 53 residues pruned to eliminate duplicates Z: 29 29.943 2.035 0.825 0.596 0.964 0.607 CB 1.442 29 residues pruned to eliminate duplicates Z: 82 41.612 2.102 0.731 0.479 0.914 0.556 CB 1.420 82 residues pruned to eliminate duplicates Z: 62 40.926 2.127 0.746 0.515 0.934 0.574 CB 1.487 62 residues pruned to eliminate duplicates Z: 74 45.086 2.115 0.759 0.513 0.932 0.521 CB 1.503 74 residues pruned to eliminate duplicates Z: 76 43.038 2.102 0.748 0.517 0.907 0.520 CB 1.467 76 residues pruned to eliminate duplicates Z: 22 21.236 2.056 0.699 0.591 0.952 0.619 CB 1.277 22 residues pruned to eliminate duplicates Z: 41 28.778 2.121 0.659 0.545 0.875 0.550 CB 1.415 41 residues pruned to eliminate duplicates Z: 37 32.673 2.241 0.678 0.555 0.889 0.611 CB 1.544 37 residues pruned to eliminate duplicates Z: 7 10.697 1.782 0.646 0.539 1.000 0.500 CB 1.433 7 residues pruned to eliminate duplicates Z: 20 19.963 2.143 0.667 0.560 0.947 0.632 CB 1.277 20 residues pruned to eliminate duplicates Z: 20 17.326 2.110 0.655 0.549 0.895 0.526 CB 1.213 20 residues pruned to eliminate duplicates Z: 27 18.857 2.042 0.716 0.485 0.808 0.500 CB 1.326 27 residues pruned to eliminate duplicates Z: 27 23.704 2.125 0.773 0.495 0.885 0.500 CB 1.401 27 residues pruned to eliminate duplicates Z: 19 18.284 2.166 0.480 0.567 0.944 0.611 CB 1.334 20 residues pruned to eliminate duplicates Z: 6 2.126 1.602 0.234 0.261 0.800 0.600 CB 0.790 6 residues pruned to eliminate duplicates Z: 36 32.358 2.250 0.748 0.571 0.914 0.629 CB 1.420 36 residues pruned to eliminate duplicates Z: 36 27.410 2.200 0.662 0.523 0.857 0.543 CB 1.445 36 residues pruned to eliminate duplicates Z: 31 30.047 2.283 0.753 0.534 0.900 0.667 CB 1.474 31 residues pruned to eliminate duplicates Z: 35 26.040 2.093 0.662 0.474 0.853 0.618 CB 1.544 35 residues pruned to eliminate duplicates Z: 58 34.444 2.184 0.713 0.481 0.860 0.579 CB 1.446 58 residues pruned to eliminate duplicates Z: 33 25.735 2.083 0.646 0.545 0.906 0.531 CB 1.401 33 residues pruned to eliminate duplicates Z: 51 31.743 2.203 0.635 0.499 0.880 0.640 CB 1.418 51 residues pruned to eliminate duplicates Z: 23 27.046 2.129 0.837 0.564 0.909 0.773 CB 1.524 23 residues pruned to eliminate duplicates Z: 20 29.691 2.313 0.860 0.589 0.895 0.789 CB 1.625 20 residues pruned to eliminate duplicates Z: 19 29.378 2.353 0.760 0.538 0.944 0.667 CB 1.705 19 residues pruned to eliminate duplicates Z: 26 26.068 2.252 0.644 0.521 0.880 0.640 CB 1.568 26 residues pruned to eliminate duplicates Z: 33 31.816 2.211 0.875 0.530 0.875 0.562 CB 1.505 33 residues pruned to eliminate duplicates Z: 44 30.949 2.095 0.787 0.489 0.907 0.558 CB 1.406 44 residues pruned to eliminate duplicates Z: 65 34.798 2.115 0.663 0.467 0.891 0.562 CB 1.436 65 residues pruned to eliminate duplicates Z: 35 31.409 2.228 0.757 0.532 0.882 0.647 CB 1.510 35 residues pruned to eliminate duplicates Z: 36 29.724 2.206 0.762 0.557 0.857 0.686 CB 1.427 36 residues pruned to eliminate duplicates Z: 55 41.428 2.187 0.686 0.521 0.944 0.556 CB 1.586 55 residues pruned to eliminate duplicates Z: 34 32.713 2.204 0.782 0.538 0.909 0.636 CB 1.537 34 residues pruned to eliminate duplicates Z: 46 37.685 2.165 0.839 0.522 0.911 0.622 CB 1.515 46 residues pruned to eliminate duplicates Z: 49 39.294 2.157 0.752 0.555 0.938 0.583 CB 1.517 48 residues pruned to eliminate duplicates 6 1.413 1.393 0.306 0.196 0.800 0.400 CB 0.624 ? Z: 6 3.112 1.495 -0.130 0.488 1.000 0.800 C 1.083 6 residues pruned to eliminate duplicates Z: 17 18.851 2.076 0.766 0.529 0.875 0.625 CB 1.428 17 residues pruned to eliminate duplicates Z: 47 34.413 2.175 0.749 0.504 0.891 0.565 CB 1.491 47 residues pruned to eliminate duplicates Z: 92 47.510 2.145 0.784 0.495 0.912 0.527 CB 1.435 92 residues pruned to eliminate duplicates Z: 42 27.390 2.080 0.629 0.428 0.927 0.488 CB 1.469 42 residues pruned to eliminate duplicates Z: 41 26.047 2.104 0.704 0.455 0.825 0.625 CB 1.457 41 residues pruned to eliminate duplicates Z: 28 27.684 2.141 0.743 0.502 0.963 0.667 CB 1.480 28 residues pruned to eliminate duplicates Z: 40 27.169 2.094 0.632 0.465 0.897 0.538 CB 1.469 40 residues pruned to eliminate duplicates Z: 7 7.071 2.011 0.832 0.547 0.833 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 48 33.680 2.045 0.858 0.530 0.915 0.660 CB 1.372 48 residues pruned to eliminate duplicates Z: 61 40.616 2.201 0.756 0.477 0.933 0.500 CB 1.487 61 residues pruned to eliminate duplicates Z: 41 30.073 2.130 0.819 0.437 0.900 0.575 CB 1.456 41 residues pruned to eliminate duplicates Z: 12 15.450 2.052 1.095 0.410 0.818 0.545 CB 1.455 12 residues pruned to eliminate duplicates Z: 17 16.240 2.034 0.983 0.484 0.812 0.562 CB 1.258 17 residues pruned to eliminate duplicates Z: 12 19.282 2.192 1.036 0.408 0.909 0.636 CB 1.578 12 residues pruned to eliminate duplicates Z: 45 30.111 2.108 0.720 0.455 0.886 0.705 CB 1.479 45 residues pruned to eliminate duplicates Z: 27 22.392 2.137 0.835 0.424 0.885 0.615 CB 1.370 27 residues pruned to eliminate duplicates Z: 59 36.370 2.162 0.736 0.507 0.845 0.638 CB 1.496 59 residues pruned to eliminate duplicates Z: 18 20.066 2.069 0.973 0.454 0.882 0.529 CB 1.416 18 residues pruned to eliminate duplicates Z: 17 21.105 2.113 0.957 0.478 0.938 0.625 CB 1.392 17 residues pruned to eliminate duplicates Z: 27 24.190 2.105 0.824 0.455 0.846 0.538 CB 1.528 27 residues pruned to eliminate duplicates Z: 28 23.148 2.101 0.838 0.440 0.815 0.556 CB 1.506 28 residues pruned to eliminate duplicates Z: 47 38.363 2.242 0.842 0.494 0.913 0.522 CB 1.509 47 residues pruned to eliminate duplicates Z: 27 23.594 2.128 0.802 0.428 0.885 0.615 CB 1.469 27 residues pruned to eliminate duplicates Z: 41 26.401 2.109 0.775 0.460 0.850 0.550 CB 1.367 41 residues pruned to eliminate duplicates Z: 75 40.346 2.186 0.665 0.506 0.878 0.595 CB 1.458 75 residues pruned to eliminate duplicates Z: 26 28.650 2.195 0.803 0.489 0.920 0.520 CB 1.592 26 residues pruned to eliminate duplicates Z: 29 28.581 2.083 1.004 0.446 0.893 0.571 CB 1.532 29 residues pruned to eliminate duplicates Z: 14 13.667 1.976 0.779 0.434 0.923 0.615 CB 1.251 14 residues pruned to eliminate duplicates Z: 27 24.224 2.155 0.716 0.494 0.885 0.654 CB 1.460 27 residues pruned to eliminate duplicates Z: 51 37.528 2.247 0.863 0.465 0.880 0.520 CB 1.493 51 residues pruned to eliminate duplicates Z: 79 42.878 2.128 0.749 0.515 0.897 0.577 CB 1.432 79 residues pruned to eliminate duplicates Z: 23 22.638 2.161 0.736 0.466 0.909 0.318 CB 1.466 23 residues pruned to eliminate duplicates Z: 62 38.591 2.173 0.679 0.527 0.885 0.492 CB 1.490 62 residues pruned to eliminate duplicates Z: 32 28.828 2.250 0.771 0.458 0.871 0.516 CB 1.558 32 residues pruned to eliminate duplicates Z: 21 18.061 2.145 0.485 0.525 0.850 0.300 CB 1.455 21 residues pruned to eliminate duplicates Z: 46 33.535 2.253 0.767 0.471 0.889 0.600 CB 1.454 46 residues pruned to eliminate duplicates Z: 73 46.316 2.175 0.783 0.516 0.931 0.569 CB 1.489 73 residues pruned to eliminate duplicates Z: 48 31.896 2.186 0.711 0.464 0.872 0.617 CB 1.478 48 residues pruned to eliminate duplicates Z: 46 33.395 2.128 0.733 0.493 0.889 0.422 CB 1.528 46 residues pruned to eliminate duplicates Z: 42 33.495 2.242 0.743 0.476 0.902 0.488 CB 1.520 42 residues pruned to eliminate duplicates Z: 27 23.693 2.221 0.750 0.461 0.885 0.462 CB 1.407 27 residues pruned to eliminate duplicates Z: 23 22.531 2.222 0.876 0.483 0.818 0.455 CB 1.433 23 residues pruned to eliminate duplicates Z: 63 38.498 2.149 0.753 0.510 0.887 0.548 CB 1.448 63 residues pruned to eliminate duplicates Z: 27 22.756 2.193 0.719 0.434 0.846 0.385 CB 1.499 27 residues pruned to eliminate duplicates Z: 86 47.157 2.205 0.786 0.476 0.906 0.541 CB 1.469 86 residues pruned to eliminate duplicates Z: 34 27.856 2.216 0.763 0.456 0.879 0.485 CB 1.477 34 residues pruned to eliminate duplicates Z: 62 33.694 2.185 0.721 0.436 0.836 0.492 CB 1.467 62 residues pruned to eliminate duplicates Z: 49 37.407 2.209 0.785 0.481 0.938 0.583 CB 1.489 49 residues pruned to eliminate duplicates Z: 26 18.944 2.058 0.684 0.464 0.800 0.400 CB 1.417 26 residues pruned to eliminate duplicates Z: 78 45.632 2.163 0.797 0.522 0.896 0.584 CB 1.460 78 residues pruned to eliminate duplicates Z: 27 25.215 2.185 0.767 0.464 0.885 0.462 CB 1.502 27 residues pruned to eliminate duplicates Z: 62 37.986 2.162 0.697 0.524 0.885 0.459 CB 1.462 62 residues pruned to eliminate duplicates Z: 78 46.444 2.167 0.802 0.505 0.935 0.519 CB 1.442 78 residues pruned to eliminate duplicates Z: 63 41.191 2.150 0.776 0.510 0.919 0.516 CB 1.475 63 residues pruned to eliminate duplicates Z: 61 35.218 2.173 0.714 0.420 0.883 0.450 CB 1.502 61 residues pruned to eliminate duplicates Z: 74 47.655 2.167 0.861 0.505 0.918 0.479 CB 1.498 74 residues pruned to eliminate duplicates Z: 34 22.413 2.167 0.608 0.447 0.818 0.333 CB 1.445 34 residues pruned to eliminate duplicates Z: 53 37.094 2.119 0.716 0.532 0.962 0.481 CB 1.425 53 residues pruned to eliminate duplicates Z: 46 30.611 2.212 0.734 0.411 0.867 0.467 CB 1.506 46 residues pruned to eliminate duplicates Z: 74 41.969 2.152 0.803 0.483 0.904 0.521 CB 1.424 74 residues pruned to eliminate duplicates Z: 108 54.650 2.182 0.829 0.511 0.888 0.505 CB 1.474 108 residues pruned to eliminate duplicates Z: 31 25.485 2.020 0.698 0.572 0.933 0.500 CB 1.356 31 residues pruned to eliminate duplicates Z: 24 27.022 1.936 0.946 0.628 0.957 0.478 CB 1.386 24 residues pruned to eliminate duplicates Z: 31 26.104 2.031 0.862 0.576 0.867 0.533 CB 1.351 31 residues pruned to eliminate duplicates Z: 54 36.918 2.176 0.779 0.519 0.906 0.547 CB 1.419 54 residues pruned to eliminate duplicates Z: 63 41.826 2.157 0.792 0.505 0.919 0.484 CB 1.488 63 residues pruned to eliminate duplicates Z: 30 26.719 2.026 0.808 0.540 0.966 0.586 CB 1.348 30 residues pruned to eliminate duplicates Z: 21 25.450 1.934 0.861 0.694 0.950 0.550 CB 1.394 21 residues pruned to eliminate duplicates Z: 46 33.873 2.112 0.719 0.576 0.933 0.489 CB 1.385 46 residues pruned to eliminate duplicates Z: 30 28.497 2.071 0.754 0.586 1.000 0.483 CB 1.342 30 residues pruned to eliminate duplicates Z: 75 42.199 2.139 0.811 0.501 0.892 0.595 CB 1.419 75 residues pruned to eliminate duplicates Z: 78 43.167 2.140 0.771 0.504 0.922 0.584 CB 1.402 78 residues pruned to eliminate duplicates Z: 25 26.221 1.980 0.850 0.616 0.917 0.583 CB 1.429 25 residues pruned to eliminate duplicates Z: 24 25.846 1.994 0.871 0.651 1.000 0.870 CB 1.256 24 residues pruned to eliminate duplicates Z: 23 24.065 1.967 0.781 0.656 0.909 0.636 CB 1.393 23 residues pruned to eliminate duplicates Z: 127 56.713 2.170 0.706 0.517 0.921 0.571 CB 1.457 127 residues pruned to eliminate duplicates Z: 63 40.314 2.141 0.811 0.520 0.919 0.532 CB 1.409 63 residues pruned to eliminate duplicates Z: 23 31.206 2.005 1.018 0.676 1.000 0.636 CB 1.398 23 residues pruned to eliminate duplicates Z: 30 27.350 1.949 0.889 0.572 0.931 0.586 CB 1.382 30 residues pruned to eliminate duplicates Z: 75 43.455 2.127 0.807 0.492 0.919 0.446 CB 1.441 75 residues pruned to eliminate duplicates Z: 78 44.037 2.148 0.750 0.495 0.948 0.558 CB 1.416 78 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 126 B: 126 CC for partial structure against native data = 55.38 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.343, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.401, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.479, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.484, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.495, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.499, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.505, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.508, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.513, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.515, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1880 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 363 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 25.343 2.356 0.649 0.569 0.882 0.765 CB 1.676 B: 25 25.889 2.149 0.682 0.530 0.917 0.667 CB 1.548 C: 57 34.184 2.171 0.592 0.475 0.857 0.625 CB 1.580 18 residues pruned to eliminate duplicates D: 9 9.316 2.007 0.703 0.318 0.750 0.500 CA 1.571 9 residues pruned to eliminate duplicates E: 10 16.039 1.929 0.469 0.846 1.000 0.889 CA 1.401 10 residues pruned to eliminate duplicates F: 28 18.596 2.052 0.438 0.503 0.926 0.630 CB 1.305 G: 13 13.852 1.966 0.719 0.432 0.833 0.500 CA 1.524 13 residues pruned to eliminate duplicates H: 34 19.914 2.107 0.506 0.537 0.788 0.394 CB 1.338 36 residues pruned to eliminate duplicates I: 28 25.355 2.116 0.626 0.522 0.963 0.778 CB 1.441 28 residues pruned to eliminate duplicates J: 62 36.136 2.173 0.690 0.476 0.902 0.623 CB 1.432 39 residues pruned to eliminate duplicates K: 43 23.937 2.103 0.461 0.450 0.881 0.500 CB 1.437 11 residues pruned to eliminate duplicates L: 32 26.343 2.172 0.764 0.455 0.903 0.742 CB 1.431 32 residues pruned to eliminate duplicates M: 65 42.179 2.175 0.732 0.533 0.875 0.578 CB 1.548 48 residues pruned to eliminate duplicates N: 10 14.714 1.893 0.689 0.834 0.889 0.889 CB 1.293 10 residues pruned to eliminate duplicates O: 58 31.320 2.121 0.570 0.469 0.912 0.614 CB 1.410 54 residues pruned to eliminate duplicates P: 35 24.324 2.133 0.500 0.475 0.912 0.382 CB 1.466 35 residues pruned to eliminate duplicates Q: 27 24.077 2.258 0.485 0.557 0.885 0.692 CB 1.506 27 residues pruned to eliminate duplicates R: 53 36.704 2.122 0.697 0.547 0.904 0.558 CB 1.494 33 residues pruned to eliminate duplicates S: 41 23.547 2.078 0.619 0.462 0.875 0.575 CB 1.315 41 residues pruned to eliminate duplicates T: 8 15.531 2.201 0.477 0.833 0.857 0.857 CA 1.580 8 residues pruned to eliminate duplicates U: 47 37.238 2.211 0.814 0.476 0.913 0.543 CB 1.536 49 residues pruned to eliminate duplicates V: 47 35.533 2.215 0.720 0.520 0.891 0.652 CB 1.512 47 residues pruned to eliminate duplicates W: 29 24.789 2.042 0.642 0.591 0.857 0.571 CB 1.495 29 residues pruned to eliminate duplicates X: 21 24.228 2.199 0.688 0.533 0.900 0.700 CB 1.569 21 residues pruned to eliminate duplicates Y: 11 18.370 1.777 0.626 0.909 1.000 0.800 CB 1.427 Z: 6 7.767 2.175 -0.191 0.880 1.000 1.000 CB 1.431 6 residues pruned to eliminate duplicates Z: 23 22.129 2.070 0.815 0.476 0.864 0.591 CB 1.489 23 residues pruned to eliminate duplicates Z: 75 41.444 2.189 0.764 0.475 0.878 0.568 CB 1.457 75 residues pruned to eliminate duplicates Z: 8 19.982 2.205 0.507 0.895 1.000 1.000 CA 1.629 8 residues pruned to eliminate duplicates Z: 6 10.697 2.137 0.303 0.814 1.000 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 78 41.067 2.127 0.635 0.523 0.896 0.532 CB 1.469 78 residues pruned to eliminate duplicates Z: 28 24.320 2.153 0.818 0.374 0.889 0.667 CB 1.540 28 residues pruned to eliminate duplicates Z: 18 24.323 2.248 0.601 0.653 0.941 0.824 CB 1.511 18 residues pruned to eliminate duplicates Z: 27 20.689 2.079 0.847 0.473 0.923 0.615 CB 1.176 27 residues pruned to eliminate duplicates Z: 18 17.734 2.083 1.002 0.395 0.882 0.529 CB 1.306 18 residues pruned to eliminate duplicates Z: 9 4.600 1.932 0.488 0.328 0.625 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 17.507 2.122 0.395 0.886 1.000 0.875 CB 1.509 9 residues pruned to eliminate duplicates Z: 18 29.863 2.245 0.815 0.561 0.941 0.706 CB 1.780 18 residues pruned to eliminate duplicates Z: 8 20.413 2.242 0.686 0.870 0.857 0.714 CA 1.738 8 residues pruned to eliminate duplicates Z: 6 10.647 2.084 0.427 0.814 0.800 0.600 CA 1.523 6 residues pruned to eliminate duplicates Z: 27 20.426 2.101 0.675 0.396 0.846 0.577 CB 1.502 27 residues pruned to eliminate duplicates Z: 30 17.018 2.051 0.550 0.423 0.793 0.414 CB 1.358 30 residues pruned to eliminate duplicates Z: 31 23.031 2.178 0.673 0.451 0.867 0.667 CB 1.400 31 residues pruned to eliminate duplicates Z: 13 17.997 2.062 0.977 0.455 0.917 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 32 20.190 2.080 0.502 0.475 0.903 0.581 CB 1.318 32 residues pruned to eliminate duplicates Z: 8 16.315 2.227 0.394 0.871 0.857 0.857 CB 1.691 8 residues pruned to eliminate duplicates Z: 30 30.391 2.282 0.858 0.492 0.862 0.621 CB 1.557 30 residues pruned to eliminate duplicates Z: 76 45.022 2.226 0.685 0.519 0.893 0.613 CB 1.523 76 residues pruned to eliminate duplicates Z: 12 13.526 1.746 0.452 0.839 1.000 0.818 CA 1.202 12 residues pruned to eliminate duplicates Z: 46 23.842 2.060 0.608 0.409 0.844 0.511 CB 1.398 46 residues pruned to eliminate duplicates Z: 21 25.514 2.175 0.752 0.544 0.900 0.750 CB 1.594 21 residues pruned to eliminate duplicates Z: 11 7.915 1.761 0.568 0.443 0.700 0.400 CA 1.374 8 residues pruned to eliminate duplicates Z: 8 15.857 2.143 0.558 0.848 0.857 0.714 CA 1.554 8 residues pruned to eliminate duplicates Z: 7 17.120 2.303 0.234 0.906 1.000 1.000 CB 1.750 7 residues pruned to eliminate duplicates Z: 30 21.170 2.101 0.537 0.461 0.897 0.586 CB 1.412 30 residues pruned to eliminate duplicates Z: 22 25.711 2.154 0.620 0.518 1.000 0.667 CB 1.581 22 residues pruned to eliminate duplicates Z: 76 46.094 2.088 0.846 0.522 0.920 0.640 CB 1.468 76 residues pruned to eliminate duplicates Z: 20 12.490 2.046 0.600 0.288 0.789 0.684 CB 1.406 20 residues pruned to eliminate duplicates Z: 12 17.589 1.736 0.764 0.901 1.000 0.727 CA 1.236 12 residues pruned to eliminate duplicates Z: 9 6.985 1.860 0.374 0.552 0.750 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 9 22.307 2.121 0.700 0.895 1.000 0.750 CA 1.567 9 residues pruned to eliminate duplicates Z: 11 16.578 1.799 0.459 0.928 1.000 0.900 CA 1.398 11 residues pruned to eliminate duplicates Z: 59 29.989 2.164 0.579 0.441 0.845 0.500 CB 1.448 59 residues pruned to eliminate duplicates Z: 63 33.368 2.129 0.614 0.523 0.855 0.468 CB 1.411 43 residues pruned to eliminate duplicates Z: 29 23.713 2.063 0.794 0.446 0.857 0.750 CB 1.493 29 residues pruned to eliminate duplicates Z: 23 14.606 1.982 0.372 0.411 0.909 0.545 CB 1.382 23 residues pruned to eliminate duplicates Z: 12 15.925 1.756 0.657 0.904 1.000 1.000 CA 1.175 11 residues pruned to eliminate duplicates Z: 10 21.786 1.989 0.661 0.900 1.000 0.889 CB 1.570 10 residues pruned to eliminate duplicates Z: 39 26.392 2.090 0.562 0.556 0.868 0.553 CB 1.430 39 residues pruned to eliminate duplicates Z: 8 14.238 2.009 0.511 0.869 0.857 0.571 CA 1.511 8 residues pruned to eliminate duplicates Z: 75 40.017 2.060 0.637 0.503 0.932 0.581 CB 1.476 75 residues pruned to eliminate duplicates Z: 10 15.604 1.912 0.409 0.898 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 14.254 2.154 0.766 0.476 0.778 0.667 CB 1.645 10 residues pruned to eliminate duplicates Z: 21 26.702 2.067 0.802 0.565 0.950 0.650 CB 1.584 4 residues pruned to eliminate duplicates Z: 9 20.007 2.132 0.454 0.887 1.000 0.875 CA 1.646 9 residues pruned to eliminate duplicates Z: 8 14.591 2.083 0.227 0.768 1.000 0.571 CB 1.702 8 residues pruned to eliminate duplicates Z: 10 18.890 2.005 0.638 0.918 1.000 1.000 CA 1.352 10 residues pruned to eliminate duplicates Z: 17 20.345 2.234 0.762 0.564 0.938 0.500 CB 1.295 17 residues pruned to eliminate duplicates Z: 29 29.382 1.947 0.789 0.633 1.000 0.643 CB 1.407 29 residues pruned to eliminate duplicates Z: 7 7.738 1.906 0.277 0.732 0.833 0.500 CA 1.263 7 residues pruned to eliminate duplicates Z: 22 21.339 1.997 0.821 0.517 0.857 0.524 CA 1.469 22 residues pruned to eliminate duplicates Z: 55 37.620 2.165 0.831 0.488 0.926 0.630 CB 1.411 55 residues pruned to eliminate duplicates Z: 17 15.978 1.998 0.653 0.516 0.938 0.562 CA 1.269 17 residues pruned to eliminate duplicates Z: 15 10.423 2.088 0.429 0.603 0.786 0.714 CB 1.077 15 residues pruned to eliminate duplicates Z: 21 22.845 2.079 0.849 0.601 0.950 0.550 CB 1.271 21 residues pruned to eliminate duplicates Z: 36 25.222 2.170 0.502 0.514 0.914 0.457 CB 1.411 36 residues pruned to eliminate duplicates Z: 10 17.676 1.972 0.450 0.840 1.000 0.778 CA 1.537 10 residues pruned to eliminate duplicates Z: 7 7.968 1.805 0.543 0.773 0.667 0.667 CA 1.376 7 residues pruned to eliminate duplicates Z: 23 16.659 1.988 0.563 0.544 0.818 0.500 CB 1.338 23 residues pruned to eliminate duplicates Z: 24 19.010 2.039 0.574 0.427 0.913 0.522 CB 1.460 24 residues pruned to eliminate duplicates Z: 14 15.900 2.039 0.716 0.436 0.923 0.615 CB 1.458 14 residues pruned to eliminate duplicates Z: 6 6.410 1.666 0.190 0.666 1.000 0.600 CA 1.239 6 residues pruned to eliminate duplicates Z: 8 8.382 1.977 0.219 0.796 0.714 0.571 CA 1.420 8 residues pruned to eliminate duplicates Z: 10 18.753 2.050 0.894 0.647 1.000 0.556 CA 1.404 10 residues pruned to eliminate duplicates Z: 22 14.065 1.896 0.469 0.466 0.952 0.571 CB 1.197 22 residues pruned to eliminate duplicates Z: 10 19.599 1.835 0.860 0.883 1.000 1.000 CA 1.383 11 residues pruned to eliminate duplicates Z: 28 26.149 2.017 0.721 0.608 0.963 0.704 CB 1.359 28 residues pruned to eliminate duplicates Z: 47 35.829 2.214 0.760 0.461 0.935 0.435 CB 1.510 47 residues pruned to eliminate duplicates Z: 25 10.615 1.904 0.299 0.389 0.833 0.458 CB 1.182 25 residues pruned to eliminate duplicates Z: 95 50.173 2.199 0.699 0.506 0.926 0.543 CB 1.488 95 residues pruned to eliminate duplicates Z: 21 17.980 2.030 0.680 0.571 0.850 0.650 CB 1.295 21 residues pruned to eliminate duplicates Z: 7 11.154 1.948 0.567 0.878 1.000 0.667 CB 1.082 7 residues pruned to eliminate duplicates Z: 32 29.106 2.210 0.808 0.532 0.903 0.645 CB 1.403 32 residues pruned to eliminate duplicates Z: 17 16.594 1.957 0.834 0.452 0.938 0.562 CB 1.296 17 residues pruned to eliminate duplicates Z: 7 17.745 2.277 0.428 0.892 1.000 0.667 CA 1.601 7 residues pruned to eliminate duplicates Z: 9 18.837 2.070 0.398 0.872 1.000 0.875 CA 1.677 9 residues pruned to eliminate duplicates Z: 23 18.853 2.025 0.695 0.485 0.909 0.591 CB 1.308 23 residues pruned to eliminate duplicates Z: 64 38.817 2.122 0.795 0.516 0.905 0.540 CB 1.396 63 residues pruned to eliminate duplicates Z: 10 14.059 1.896 0.537 0.790 0.889 0.333 CB 1.403 10 residues pruned to eliminate duplicates Z: 22 25.350 2.034 0.913 0.574 0.905 0.524 CA 1.463 22 residues pruned to eliminate duplicates Z: 12 20.598 2.058 0.712 0.728 0.909 0.455 CB 1.580 12 residues pruned to eliminate duplicates Z: 26 24.260 2.166 0.568 0.519 0.920 0.560 CB 1.525 26 residues pruned to eliminate duplicates Z: 11 21.881 1.856 0.836 0.877 1.000 0.800 CA 1.474 11 residues pruned to eliminate duplicates Z: 7 8.759 1.840 0.379 0.854 0.833 0.500 CA 1.250 7 residues pruned to eliminate duplicates Z: 12 16.701 1.766 0.506 0.928 1.000 1.000 CA 1.326 12 residues pruned to eliminate duplicates Z: 8 18.005 2.069 0.792 0.867 0.857 0.571 CA 1.567 8 residues pruned to eliminate duplicates Z: 6 8.158 1.952 0.383 0.819 1.000 0.400 CB 1.024 6 residues pruned to eliminate duplicates Z: 23 12.334 2.021 0.651 0.431 0.818 0.500 CB 1.035 23 residues pruned to eliminate duplicates Z: 27 18.081 2.078 0.508 0.430 0.846 0.308 CB 1.438 27 residues pruned to eliminate duplicates Z: 6 8.991 2.073 0.322 0.826 1.000 0.400 CB 1.106 6 residues pruned to eliminate duplicates Z: 52 30.890 2.180 0.656 0.458 0.902 0.529 CB 1.387 52 residues pruned to eliminate duplicates Z: 8 14.574 1.961 0.483 0.887 0.857 0.857 CA 1.593 8 residues pruned to eliminate duplicates Z: 9 15.350 1.834 0.728 0.877 1.000 0.750 CA 1.244 9 residues pruned to eliminate duplicates Z: 7 8.184 1.828 0.585 0.465 0.833 0.500 CB 1.433 7 residues pruned to eliminate duplicates Z: 10 19.991 1.937 0.660 0.854 1.000 1.000 CA 1.532 10 residues pruned to eliminate duplicates Z: 29 32.693 2.256 0.808 0.543 0.893 0.750 CB 1.626 29 residues pruned to eliminate duplicates Z: 66 28.227 2.079 0.462 0.467 0.846 0.462 CB 1.409 66 residues pruned to eliminate duplicates Z: 36 24.167 2.087 0.648 0.392 0.886 0.457 CB 1.504 36 residues pruned to eliminate duplicates Z: 21 15.242 1.868 0.670 0.403 0.850 0.400 CA 1.423 21 residues pruned to eliminate duplicates Z: 28 24.743 2.152 0.764 0.503 0.889 0.593 CB 1.407 28 residues pruned to eliminate duplicates Z: 13 12.107 1.919 0.807 0.456 0.833 0.583 CB 1.265 13 residues pruned to eliminate duplicates Z: 13 14.674 1.920 0.442 0.570 1.000 0.667 CA 1.430 13 residues pruned to eliminate duplicates Z: 6 7.365 1.994 0.105 0.800 0.800 0.400 CA 1.437 6 residues pruned to eliminate duplicates Z: 22 21.883 2.215 0.527 0.516 0.905 0.667 CB 1.535 22 residues pruned to eliminate duplicates Z: 20 26.246 2.289 0.794 0.580 0.842 0.737 CB 1.612 20 residues pruned to eliminate duplicates Z: 49 29.901 2.136 0.640 0.488 0.875 0.542 CB 1.426 49 residues pruned to eliminate duplicates Z: 11 14.082 1.668 0.607 0.871 1.000 0.700 CB 1.213 11 residues pruned to eliminate duplicates Z: 20 23.911 2.206 0.773 0.579 0.842 0.737 CB 1.544 20 residues pruned to eliminate duplicates Z: 10 16.675 1.827 0.576 0.900 1.000 0.889 CB 1.379 10 residues pruned to eliminate duplicates Z: 75 42.165 2.136 0.690 0.511 0.919 0.716 CB 1.461 75 residues pruned to eliminate duplicates Z: 10 11.124 1.988 0.961 0.385 0.778 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 20 22.908 2.120 0.534 0.595 0.947 0.684 CB 1.558 20 residues pruned to eliminate duplicates Z: 7 13.948 1.862 0.967 0.840 1.000 0.333 CA 1.161 7 residues pruned to eliminate duplicates Z: 11 18.826 1.882 0.773 0.931 0.900 0.800 CA 1.386 11 residues pruned to eliminate duplicates Z: 9 14.040 1.870 0.336 0.885 1.000 0.375 CA 1.434 9 residues pruned to eliminate duplicates Z: 23 20.636 2.032 0.642 0.513 0.864 0.500 CA 1.507 23 residues pruned to eliminate duplicates Z: 9 23.206 2.168 0.774 0.889 1.000 0.750 CA 1.536 9 residues pruned to eliminate duplicates Z: 23 28.192 2.135 0.650 0.545 1.000 0.727 CB 1.632 23 residues pruned to eliminate duplicates Z: 10 5.525 2.000 0.727 0.508 0.667 0.667 CB 0.793 10 residues pruned to eliminate duplicates Z: 18 14.409 2.066 0.520 0.449 0.882 0.412 CB 1.329 18 residues pruned to eliminate duplicates Z: 8 13.828 2.012 0.294 0.883 1.000 0.286 CA 1.452 8 residues pruned to eliminate duplicates Z: 20 19.192 2.145 0.517 0.613 0.947 0.632 CB 1.283 20 residues pruned to eliminate duplicates Z: 47 35.512 2.241 0.713 0.531 0.913 0.609 CB 1.450 47 residues pruned to eliminate duplicates Z: 24 19.453 1.994 0.835 0.482 0.870 0.696 CB 1.299 24 residues pruned to eliminate duplicates Z: 8 8.919 1.803 0.348 0.882 1.000 0.714 CA 1.004 8 residues pruned to eliminate duplicates Z: 54 36.353 2.197 0.741 0.504 0.849 0.642 CB 1.532 54 residues pruned to eliminate duplicates Z: 11 10.546 1.935 0.750 0.398 0.900 0.500 CB 1.218 11 residues pruned to eliminate duplicates Z: 14 17.173 1.950 0.525 0.543 0.923 0.769 CB 1.664 14 residues pruned to eliminate duplicates Z: 6 8.788 1.882 0.536 0.540 1.000 0.600 CB 1.308 6 residues pruned to eliminate duplicates Z: 9 12.655 1.833 0.485 0.882 0.875 0.750 CA 1.360 9 residues pruned to eliminate duplicates Z: 27 23.062 2.117 0.728 0.467 0.885 0.577 CB 1.446 27 residues pruned to eliminate duplicates Z: 11 18.000 1.789 0.731 0.900 1.000 0.800 CB 1.312 12 residues pruned to eliminate duplicates Z: 11 6.512 1.802 0.542 0.376 0.800 0.400 CB 1.058 11 residues pruned to eliminate duplicates Z: 21 23.263 2.129 0.650 0.637 1.000 0.550 CB 1.302 21 residues pruned to eliminate duplicates Z: 41 23.605 2.090 0.697 0.471 0.875 0.600 CB 1.239 41 residues pruned to eliminate duplicates Z: 11 10.702 1.673 0.680 0.640 0.900 0.500 CA 1.173 11 residues pruned to eliminate duplicates Z: 8 19.491 2.102 0.616 0.908 1.000 0.857 CA 1.541 8 residues pruned to eliminate duplicates Z: 9 17.311 1.970 0.457 0.899 1.000 0.875 CA 1.524 9 residues pruned to eliminate duplicates Z: 28 28.047 2.097 0.798 0.456 0.963 0.593 CB 1.555 28 residues pruned to eliminate duplicates Z: 11 15.684 1.754 0.593 0.925 1.000 0.500 CB 1.246 11 residues pruned to eliminate duplicates Z: 8 7.910 1.920 0.372 0.887 0.857 0.571 CB 0.954 8 residues pruned to eliminate duplicates Z: 6 3.369 1.474 0.430 0.464 1.000 0.600 CB 0.741 6 residues pruned to eliminate duplicates Z: 15 20.888 2.138 0.960 0.473 0.929 0.786 CB 1.474 15 residues pruned to eliminate duplicates Z: 28 19.560 1.976 0.561 0.439 0.889 0.519 CB 1.462 28 residues pruned to eliminate duplicates Z: 21 25.722 1.988 0.819 0.578 0.950 0.750 CB 1.553 21 residues pruned to eliminate duplicates Z: 11 21.384 1.718 1.191 0.891 1.000 0.600 CA 1.291 10 residues pruned to eliminate duplicates Z: 7 9.554 1.906 0.368 0.691 1.000 0.833 CB 1.256 7 residues pruned to eliminate duplicates Z: 8 12.077 1.946 0.748 0.851 0.714 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 11 18.881 1.734 0.905 0.890 1.000 0.800 CA 1.300 11 residues pruned to eliminate duplicates Z: 52 26.314 2.057 0.509 0.450 0.882 0.647 CB 1.417 52 residues pruned to eliminate duplicates Z: 20 16.454 2.050 0.639 0.452 0.842 0.526 CB 1.402 20 residues pruned to eliminate duplicates Z: 6 4.054 1.346 0.049 0.729 1.000 0.600 N 1.045 6 residues pruned to eliminate duplicates Z: 18 9.551 1.845 0.240 0.565 0.824 0.529 CB 1.154 18 residues pruned to eliminate duplicates Z: 8 9.996 1.772 0.420 0.833 1.000 0.714 CA 1.126 8 residues pruned to eliminate duplicates Z: 19 14.791 2.026 0.717 0.497 0.833 0.667 CB 1.206 19 residues pruned to eliminate duplicates Z: 7 9.533 1.985 0.642 0.880 0.833 0.667 CB 1.038 7 residues pruned to eliminate duplicates Z: 44 30.355 2.144 0.486 0.505 0.953 0.674 CB 1.517 44 residues pruned to eliminate duplicates Z: 9 15.312 1.881 0.673 0.868 0.875 0.625 CA 1.437 9 residues pruned to eliminate duplicates Z: 21 18.823 2.072 0.566 0.524 0.950 0.600 CB 1.333 21 residues pruned to eliminate duplicates Z: 9 5.972 1.913 -0.158 0.481 0.875 0.500 CA 1.526 9 residues pruned to eliminate duplicates Z: 6 3.382 1.837 -0.010 0.562 1.000 0.600 CB 0.783 Z: 8 8.554 1.804 0.618 0.781 0.714 0.571 CB 1.211 8 residues pruned to eliminate duplicates Z: 13 15.020 2.012 0.344 0.599 1.000 0.667 CB 1.459 13 residues pruned to eliminate duplicates Z: 7 9.147 1.915 0.573 0.891 1.000 0.667 CB 0.891 7 residues pruned to eliminate duplicates Z: 6 12.872 1.771 0.764 0.848 1.000 0.800 C 1.367 7 residues pruned to eliminate duplicates Z: 9 10.128 1.876 0.473 0.847 0.750 0.750 CA 1.283 9 residues pruned to eliminate duplicates Z: 29 18.885 2.066 0.461 0.479 0.821 0.429 CB 1.470 29 residues pruned to eliminate duplicates Z: 6 5.242 1.695 0.349 0.831 0.800 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 8 9.781 2.100 0.695 0.597 0.857 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 6.935 1.909 0.393 0.875 1.000 1.000 CB 0.848 6 residues pruned to eliminate duplicates Z: 9 8.185 1.816 0.576 0.767 0.875 0.625 CB 0.912 9 residues pruned to eliminate duplicates Z: 23 17.904 2.080 0.674 0.415 0.818 0.591 CB 1.464 23 residues pruned to eliminate duplicates Z: 7 4.675 1.932 0.365 0.410 0.667 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 23 31.091 2.276 0.812 0.558 0.909 0.727 CB 1.671 23 residues pruned to eliminate duplicates Z: 20 19.890 2.133 0.574 0.662 0.947 0.684 CB 1.234 20 residues pruned to eliminate duplicates Z: 19 23.478 2.170 0.734 0.642 1.000 0.667 CB 1.288 19 residues pruned to eliminate duplicates Z: 14 18.281 2.138 0.837 0.463 0.923 0.769 CB 1.452 14 residues pruned to eliminate duplicates Z: 60 37.944 2.213 0.702 0.482 0.915 0.508 CB 1.460 60 residues pruned to eliminate duplicates Z: 15 25.472 2.185 0.928 0.634 0.929 0.643 CB 1.535 15 residues pruned to eliminate duplicates Z: 7 4.842 1.862 0.335 0.861 0.833 0.500 CB 0.701 7 residues pruned to eliminate duplicates Z: 11 21.200 1.816 0.806 0.909 1.000 0.500 CB 1.451 11 residues pruned to eliminate duplicates Z: 8 15.406 2.041 0.527 0.875 1.000 0.857 CB 1.359 8 residues pruned to eliminate duplicates 6 1.639 1.413 0.623 0.571 0.800 0.400 CB 0.373 ? Z: 11 18.646 1.718 0.996 0.902 1.000 0.700 N 1.226 11 residues pruned to eliminate duplicates Z: 6 6.886 1.786 0.493 0.879 1.000 0.800 CB 0.837 6 residues pruned to eliminate duplicates Z: 45 32.454 2.235 0.721 0.483 0.864 0.545 CB 1.498 45 residues pruned to eliminate duplicates Z: 8 4.063 1.721 0.208 0.342 0.857 0.429 CA 1.024 8 residues pruned to eliminate duplicates Z: 12 9.037 1.954 0.073 0.576 0.818 0.455 CB 1.476 12 residues pruned to eliminate duplicates Z: 21 21.799 1.972 0.560 0.558 1.000 0.500 CA 1.498 21 residues pruned to eliminate duplicates Z: 11 18.169 1.878 0.715 0.879 1.000 0.900 CA 1.293 11 residues pruned to eliminate duplicates Z: 10 7.257 1.698 0.306 0.813 0.667 0.444 CB 1.245 10 residues pruned to eliminate duplicates Z: 8 3.490 1.774 -0.006 0.516 1.000 0.714 CB 0.736 8 residues pruned to eliminate duplicates Z: 11 24.191 1.830 0.994 0.889 1.000 0.600 CA 1.509 11 residues pruned to eliminate duplicates Z: 36 33.215 2.153 0.755 0.478 0.943 0.600 CB 1.611 36 residues pruned to eliminate duplicates Z: 33 26.967 2.180 0.839 0.438 0.875 0.719 CB 1.450 33 residues pruned to eliminate duplicates Z: 24 17.126 1.941 0.387 0.581 0.826 0.391 CB 1.486 24 residues pruned to eliminate duplicates Z: 6 6.685 1.833 0.644 0.882 1.000 0.800 CB 0.718 6 residues pruned to eliminate duplicates Z: 22 14.225 2.006 0.715 0.384 0.857 0.571 CB 1.191 22 residues pruned to eliminate duplicates Z: 11 19.930 1.808 1.120 0.828 0.900 0.600 CA 1.375 11 residues pruned to eliminate duplicates Z: 8 14.375 1.928 0.538 0.847 0.857 0.571 CA 1.587 8 residues pruned to eliminate duplicates Z: 24 21.317 2.103 0.457 0.497 0.957 0.652 CB 1.521 24 residues pruned to eliminate duplicates Z: 16 6.441 1.567 0.516 0.468 0.733 0.600 CB 0.986 16 residues pruned to eliminate duplicates Z: 20 18.921 2.003 0.564 0.514 0.895 0.632 CB 1.527 20 residues pruned to eliminate duplicates Z: 34 21.186 2.084 0.567 0.457 0.818 0.485 CB 1.443 34 residues pruned to eliminate duplicates Z: 8 18.664 2.081 0.617 0.878 1.000 0.429 CA 1.521 8 residues pruned to eliminate duplicates Z: 19 15.407 2.020 0.670 0.430 0.944 0.611 CB 1.226 19 residues pruned to eliminate duplicates 6 1.789 1.646 0.509 0.100 0.600 0.400 CB 0.895 ? Z: 22 22.970 1.845 0.636 0.721 1.000 0.810 CB 1.360 22 residues pruned to eliminate duplicates Z: 27 21.875 2.116 0.649 0.486 0.885 0.615 CB 1.410 27 residues pruned to eliminate duplicates Z: 15 14.196 2.017 0.605 0.534 0.929 0.571 CB 1.221 15 residues pruned to eliminate duplicates Z: 66 38.390 2.150 0.732 0.493 0.908 0.554 CB 1.419 66 residues pruned to eliminate duplicates Z: 9 6.723 1.876 0.150 0.616 0.875 0.500 CA 1.128 9 residues pruned to eliminate duplicates 6 1.266 1.596 0.405 0.274 0.600 0.400 CB 0.544 ? Z: 8 8.688 1.703 0.893 0.603 0.714 0.571 CA 1.293 8 residues pruned to eliminate duplicates Z: 20 25.363 2.041 0.819 0.559 0.947 0.684 CB 1.563 20 residues pruned to eliminate duplicates Z: 30 24.208 2.073 0.690 0.451 0.897 0.621 CB 1.505 30 residues pruned to eliminate duplicates Z: 11 17.680 1.706 0.899 0.884 1.000 0.900 CA 1.247 11 residues pruned to eliminate duplicates Z: 68 36.207 2.081 0.622 0.487 0.910 0.567 CB 1.458 68 residues pruned to eliminate duplicates Z: 37 20.303 2.053 0.558 0.390 0.861 0.556 CB 1.380 37 residues pruned to eliminate duplicates Z: 21 15.583 1.777 0.675 0.497 0.900 0.500 CA 1.305 21 residues pruned to eliminate duplicates Z: 55 34.668 2.134 0.648 0.470 0.907 0.593 CB 1.524 55 residues pruned to eliminate duplicates Z: 8 4.993 1.511 0.250 0.597 1.000 0.571 CB 0.911 8 residues pruned to eliminate duplicates Z: 8 8.907 1.586 0.410 0.725 1.000 0.714 C 1.229 7 residues pruned to eliminate duplicates Z: 24 23.597 2.038 0.801 0.507 0.957 0.696 CB 1.391 24 residues pruned to eliminate duplicates Z: 13 6.773 1.421 0.342 0.426 0.917 0.500 N 1.208 13 residues pruned to eliminate duplicates Z: 30 27.039 1.957 0.684 0.598 0.966 0.621 CB 1.436 30 residues pruned to eliminate duplicates Z: 25 22.541 2.120 0.813 0.461 0.833 0.542 CB 1.495 25 residues pruned to eliminate duplicates Z: 30 23.386 2.089 0.681 0.421 0.897 0.586 CB 1.498 30 residues pruned to eliminate duplicates Z: 8 2.957 1.591 -0.110 0.634 1.000 0.857 CB 0.696 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.800 1.658 0.231 0.279 1.000 0.600 CA 0.788 6 residues pruned to eliminate duplicates Z: 66 34.137 2.103 0.556 0.505 0.877 0.569 CB 1.469 66 residues pruned to eliminate duplicates Z: 24 21.576 1.995 0.632 0.547 0.913 0.565 CB 1.446 24 residues pruned to eliminate duplicates Z: 21 25.268 2.057 0.751 0.570 0.950 0.600 CA 1.543 21 residues pruned to eliminate duplicates Z: 21 22.353 2.069 0.732 0.539 0.900 0.500 CA 1.492 21 residues pruned to eliminate duplicates Z: 20 25.801 2.102 0.719 0.567 0.947 0.579 CA 1.622 20 residues pruned to eliminate duplicates Z: 22 19.727 2.028 0.632 0.535 0.857 0.571 CA 1.466 22 residues pruned to eliminate duplicates Z: 27 23.468 2.017 0.678 0.511 0.885 0.462 CA 1.520 27 residues pruned to eliminate duplicates Z: 22 21.738 2.048 0.746 0.555 0.857 0.381 CA 1.467 22 residues pruned to eliminate duplicates Z: 106 45.930 2.135 0.603 0.476 0.895 0.543 CB 1.499 106 residues pruned to eliminate duplicates Z: 107 42.285 2.083 0.623 0.454 0.877 0.509 CB 1.452 107 residues pruned to eliminate duplicates Z: 23 24.300 1.992 0.797 0.572 0.864 0.455 CA 1.564 23 residues pruned to eliminate duplicates Z: 120 57.046 2.209 0.706 0.493 0.899 0.538 CB 1.554 201 residues pruned to eliminate duplicates Z: 6 4.709 1.625 0.807 0.235 0.800 0.600 C 1.221 6 residues pruned to eliminate duplicates Z: 36 26.222 2.207 0.577 0.545 0.914 0.629 CB 1.333 36 residues pruned to eliminate duplicates Z: 28 31.774 2.248 0.661 0.565 0.963 0.741 CB 1.597 28 residues pruned to eliminate duplicates Z: 33 26.708 2.139 0.568 0.534 0.906 0.625 CB 1.502 33 residues pruned to eliminate duplicates Z: 34 26.960 2.153 0.655 0.555 0.879 0.606 CB 1.421 34 residues pruned to eliminate duplicates Z: 29 30.391 2.295 0.640 0.551 0.929 0.679 CB 1.563 29 residues pruned to eliminate duplicates Z: 24 28.014 2.152 0.748 0.553 0.913 0.652 CB 1.615 24 residues pruned to eliminate duplicates Z: 22 21.131 2.139 0.814 0.577 0.857 0.667 CB 1.288 22 residues pruned to eliminate duplicates Z: 98 49.648 2.161 0.649 0.516 0.928 0.557 CB 1.501 98 residues pruned to eliminate duplicates Z: 50 33.146 2.155 0.731 0.499 0.898 0.612 CB 1.414 50 residues pruned to eliminate duplicates Z: 52 36.999 2.138 0.776 0.525 0.902 0.588 CB 1.476 52 residues pruned to eliminate duplicates Z: 52 28.994 2.116 0.771 0.469 0.824 0.549 CB 1.359 52 residues pruned to eliminate duplicates Z: 28 26.498 2.200 0.732 0.528 0.889 0.630 CB 1.464 28 residues pruned to eliminate duplicates Z: 47 32.635 2.171 0.705 0.457 0.913 0.652 CB 1.487 47 residues pruned to eliminate duplicates Z: 56 32.481 2.204 0.601 0.476 0.873 0.582 CB 1.456 56 residues pruned to eliminate duplicates Z: 105 42.923 2.122 0.578 0.468 0.885 0.442 CB 1.468 105 residues pruned to eliminate duplicates Z: 66 36.529 2.133 0.651 0.502 0.877 0.615 CB 1.464 66 residues pruned to eliminate duplicates Z: 29 27.389 2.241 0.644 0.557 0.929 0.643 CB 1.431 29 residues pruned to eliminate duplicates Z: 41 26.158 2.191 0.614 0.451 0.875 0.600 CB 1.405 41 residues pruned to eliminate duplicates Z: 16 13.217 2.088 0.625 0.477 0.867 0.533 CB 1.187 16 residues pruned to eliminate duplicates Z: 34 29.446 2.213 0.737 0.522 0.909 0.545 CB 1.435 34 residues pruned to eliminate duplicates Z: 15 14.923 2.152 0.682 0.495 0.857 0.429 CB 1.292 15 residues pruned to eliminate duplicates Z: 39 25.424 2.156 0.579 0.471 0.895 0.447 CB 1.394 39 residues pruned to eliminate duplicates Z: 40 18.916 2.066 0.501 0.447 0.846 0.538 CB 1.219 40 residues pruned to eliminate duplicates Z: 35 26.135 2.220 0.639 0.505 0.882 0.529 CB 1.389 35 residues pruned to eliminate duplicates Z: 33 29.186 2.243 0.750 0.534 0.906 0.625 CB 1.403 33 residues pruned to eliminate duplicates Z: 41 21.591 2.091 0.604 0.450 0.850 0.500 CB 1.260 41 residues pruned to eliminate duplicates Z: 16 17.211 2.071 0.665 0.506 0.933 0.600 CB 1.372 16 residues pruned to eliminate duplicates Z: 15 7.031 1.754 0.322 0.356 0.857 0.571 CB 1.105 15 residues pruned to eliminate duplicates Z: 48 21.890 2.062 0.774 0.365 0.830 0.489 CB 1.217 48 residues pruned to eliminate duplicates Z: 99 44.573 2.138 0.699 0.470 0.888 0.520 CB 1.440 99 residues pruned to eliminate duplicates Z: 6 4.183 1.984 0.518 0.533 0.800 0.600 CB 0.752 6 residues pruned to eliminate duplicates Z: 42 19.789 2.051 0.554 0.426 0.854 0.415 CB 1.227 42 residues pruned to eliminate duplicates Z: 61 31.407 2.174 0.572 0.425 0.900 0.483 CB 1.426 61 residues pruned to eliminate duplicates Z: 26 23.350 2.203 0.738 0.467 0.920 0.600 CB 1.371 26 residues pruned to eliminate duplicates Z: 13 16.053 2.112 0.742 0.383 1.000 0.417 CB 1.426 13 residues pruned to eliminate duplicates Z: 52 25.914 2.126 0.629 0.440 0.824 0.529 CB 1.354 52 residues pruned to eliminate duplicates Z: 28 22.605 2.141 0.650 0.491 0.926 0.667 CB 1.342 28 residues pruned to eliminate duplicates Z: 26 27.851 2.193 0.742 0.521 0.960 0.680 CB 1.488 26 residues pruned to eliminate duplicates Z: 35 24.607 2.118 0.685 0.427 0.853 0.500 CB 1.495 35 residues pruned to eliminate duplicates Z: 57 28.949 2.162 0.551 0.441 0.839 0.500 CB 1.461 57 residues pruned to eliminate duplicates Z: 28 20.549 2.084 0.759 0.467 0.889 0.630 CB 1.255 28 residues pruned to eliminate duplicates Z: 23 26.748 2.127 0.724 0.517 1.000 0.591 CB 1.529 23 residues pruned to eliminate duplicates Z: 22 26.328 2.107 0.885 0.503 0.952 0.524 CB 1.514 22 residues pruned to eliminate duplicates Z: 75 46.221 2.161 0.775 0.546 0.905 0.662 CB 1.479 75 residues pruned to eliminate duplicates Z: 75 40.855 2.117 0.662 0.510 0.878 0.500 CB 1.522 75 residues pruned to eliminate duplicates Z: 41 27.299 2.081 0.651 0.516 0.925 0.600 CB 1.337 41 residues pruned to eliminate duplicates Z: 51 30.437 2.149 0.674 0.494 0.880 0.520 CB 1.368 51 residues pruned to eliminate duplicates Z: 13 15.724 1.986 0.604 0.520 1.000 0.500 CB 1.397 13 residues pruned to eliminate duplicates Z: 76 37.008 2.091 0.625 0.496 0.867 0.480 CB 1.456 76 residues pruned to eliminate duplicates Z: 27 19.841 2.134 0.615 0.483 0.846 0.538 CB 1.356 27 residues pruned to eliminate duplicates Z: 45 32.491 2.167 0.612 0.488 0.932 0.591 CB 1.524 45 residues pruned to eliminate duplicates Z: 44 32.475 2.178 0.690 0.461 0.907 0.605 CB 1.543 44 residues pruned to eliminate duplicates Z: 49 33.210 2.176 0.599 0.500 0.938 0.604 CB 1.469 49 residues pruned to eliminate duplicates Z: 77 36.478 2.081 0.571 0.489 0.882 0.526 CB 1.468 77 residues pruned to eliminate duplicates Z: 58 31.796 2.157 0.679 0.406 0.860 0.456 CB 1.494 58 residues pruned to eliminate duplicates Z: 31 19.718 2.053 0.502 0.410 0.867 0.433 CB 1.481 31 residues pruned to eliminate duplicates Z: 23 23.368 2.133 0.507 0.523 0.955 0.500 CB 1.588 23 residues pruned to eliminate duplicates Z: 118 44.507 2.119 0.611 0.452 0.846 0.436 CB 1.496 76 residues pruned to eliminate duplicates Z: 11 14.347 1.961 0.506 0.609 0.900 0.500 CA 1.540 11 residues pruned to eliminate duplicates Z: 35 20.179 2.159 0.558 0.413 0.765 0.382 CB 1.473 35 residues pruned to eliminate duplicates Z: 26 22.513 2.154 0.497 0.462 0.960 0.520 CB 1.512 26 residues pruned to eliminate duplicates Z: 46 30.813 2.077 0.639 0.566 0.844 0.489 CB 1.498 46 residues pruned to eliminate duplicates Z: 13 15.330 2.007 0.700 0.459 0.917 0.417 CA 1.476 13 residues pruned to eliminate duplicates Z: 23 22.132 2.114 0.529 0.510 0.864 0.409 CB 1.673 23 residues pruned to eliminate duplicates Z: 23 19.472 2.129 0.521 0.478 0.818 0.455 CB 1.601 23 residues pruned to eliminate duplicates Z: 24 23.566 2.161 0.585 0.466 0.913 0.391 CB 1.626 24 residues pruned to eliminate duplicates Z: 24 18.736 2.092 0.416 0.514 0.870 0.478 CB 1.496 24 residues pruned to eliminate duplicates Z: 12 10.907 2.046 0.152 0.522 0.818 0.364 CB 1.669 12 residues pruned to eliminate duplicates Z: 50 30.614 2.120 0.690 0.451 0.857 0.510 CB 1.497 50 residues pruned to eliminate duplicates Z: 25 19.137 2.080 0.577 0.435 0.833 0.375 CB 1.528 25 residues pruned to eliminate duplicates Z: 49 26.096 1.947 0.610 0.495 0.875 0.417 CB 1.380 49 residues pruned to eliminate duplicates Z: 24 23.848 2.109 0.632 0.479 0.913 0.435 CA 1.617 24 residues pruned to eliminate duplicates Z: 22 10.201 1.974 0.284 0.385 0.762 0.381 CB 1.303 22 residues pruned to eliminate duplicates Z: 47 30.963 2.136 0.618 0.440 0.913 0.522 CB 1.538 47 residues pruned to eliminate duplicates Z: 34 20.898 2.159 0.545 0.410 0.848 0.424 CB 1.412 34 residues pruned to eliminate duplicates Z: 53 34.457 2.190 0.650 0.453 0.904 0.596 CB 1.535 53 residues pruned to eliminate duplicates Z: 61 33.611 2.150 0.642 0.431 0.900 0.433 CB 1.467 61 residues pruned to eliminate duplicates Z: 57 32.872 2.039 0.625 0.480 0.893 0.446 CB 1.515 57 residues pruned to eliminate duplicates Z: 46 23.244 2.069 0.460 0.413 0.822 0.400 CB 1.528 46 residues pruned to eliminate duplicates Z: 82 37.890 2.082 0.638 0.485 0.877 0.481 CB 1.430 82 residues pruned to eliminate duplicates Z: 52 33.061 1.978 0.810 0.524 0.863 0.471 CB 1.463 52 residues pruned to eliminate duplicates Z: 29 24.354 2.044 0.641 0.576 0.857 0.536 CB 1.488 29 residues pruned to eliminate duplicates Z: 32 24.138 1.918 0.716 0.541 0.903 0.452 CB 1.401 32 residues pruned to eliminate duplicates Z: 53 34.173 2.073 0.607 0.538 0.904 0.538 CB 1.516 53 residues pruned to eliminate duplicates Z: 30 25.748 2.003 0.724 0.548 0.931 0.379 CB 1.419 30 residues pruned to eliminate duplicates Z: 58 29.078 2.062 0.609 0.387 0.895 0.456 CB 1.462 58 residues pruned to eliminate duplicates Z: 30 28.123 1.985 0.791 0.597 0.931 0.517 CB 1.438 30 residues pruned to eliminate duplicates Z: 48 33.386 2.031 0.805 0.556 0.915 0.553 CB 1.375 48 residues pruned to eliminate duplicates Z: 55 35.287 2.020 0.738 0.545 0.907 0.426 CB 1.443 55 residues pruned to eliminate duplicates Z: 29 28.136 2.006 0.775 0.609 0.929 0.643 CB 1.450 29 residues pruned to eliminate duplicates Z: 78 45.260 2.128 0.745 0.511 0.935 0.532 CB 1.469 78 residues pruned to eliminate duplicates Z: 63 41.822 2.129 0.714 0.538 0.935 0.581 CB 1.498 63 residues pruned to eliminate duplicates Z: 25 25.436 1.955 0.776 0.650 1.000 0.625 CB 1.300 25 residues pruned to eliminate duplicates Z: 30 25.560 2.010 0.628 0.571 1.000 0.621 CB 1.354 30 residues pruned to eliminate duplicates Z: 21 30.942 2.001 0.861 0.740 1.000 0.700 CA 1.499 21 residues pruned to eliminate duplicates Z: 74 41.009 2.096 0.688 0.515 0.890 0.575 CB 1.501 74 residues pruned to eliminate duplicates Z: 74 45.572 2.119 0.777 0.521 0.945 0.452 CB 1.468 74 residues pruned to eliminate duplicates Z: 31 25.618 1.974 0.816 0.572 0.867 0.433 CB 1.405 31 residues pruned to eliminate duplicates Z: 138 52.466 2.121 0.657 0.493 0.883 0.511 CB 1.454 121 residues pruned to eliminate duplicates Z: 11 20.819 1.752 1.130 0.879 1.000 0.400 CA 1.279 11 residues pruned to eliminate duplicates Z: 53 35.095 2.085 0.638 0.537 0.923 0.481 CB 1.489 53 residues pruned to eliminate duplicates Z: 72 37.756 2.064 0.681 0.503 0.887 0.620 CB 1.450 72 residues pruned to eliminate duplicates Z: 63 40.150 2.132 0.705 0.522 0.919 0.597 CB 1.492 63 residues pruned to eliminate duplicates Z: 22 25.812 1.874 0.895 0.693 0.952 0.571 CB 1.396 22 residues pruned to eliminate duplicates Z: 42 21.209 1.837 0.648 0.470 0.854 0.439 CB 1.322 42 residues pruned to eliminate duplicates Z: 22 19.866 2.047 0.658 0.545 0.952 0.571 CB 1.283 22 residues pruned to eliminate duplicates Z: 23 17.155 2.035 0.553 0.550 0.864 0.409 CB 1.276 23 residues pruned to eliminate duplicates Z: 22 18.445 2.039 0.597 0.549 0.952 0.524 CB 1.237 22 residues pruned to eliminate duplicates Z: 20 20.190 2.116 0.583 0.594 0.895 0.632 CB 1.413 20 residues pruned to eliminate duplicates Z: 38 30.229 2.160 0.673 0.552 0.892 0.622 CB 1.466 38 residues pruned to eliminate duplicates Z: 22 18.223 2.039 0.596 0.510 0.905 0.476 CB 1.338 22 residues pruned to eliminate duplicates Z: 21 21.173 2.059 0.644 0.616 1.000 0.700 CB 1.254 21 residues pruned to eliminate duplicates Z: 6 3.420 1.780 0.434 0.259 0.800 0.400 CA 0.986 6 residues pruned to eliminate duplicates Z: 28 21.675 2.076 0.688 0.487 0.889 0.556 CB 1.357 28 residues pruned to eliminate duplicates Z: 18 16.815 2.137 0.672 0.447 0.941 0.529 CB 1.281 18 residues pruned to eliminate duplicates Z: 20 13.565 1.873 0.537 0.474 0.895 0.474 CB 1.241 20 residues pruned to eliminate duplicates Z: 21 20.434 2.070 0.703 0.549 0.900 0.500 CB 1.373 21 residues pruned to eliminate duplicates Z: 22 17.480 2.046 0.609 0.533 0.857 0.524 CB 1.309 22 residues pruned to eliminate duplicates Z: 36 34.577 2.271 0.637 0.574 0.971 0.600 CB 1.507 36 residues pruned to eliminate duplicates Z: 9 4.914 2.077 0.104 0.404 0.750 0.375 CB 1.118 9 residues pruned to eliminate duplicates Z: 101 41.478 2.165 0.546 0.472 0.880 0.530 CB 1.448 101 residues pruned to eliminate duplicates Z: 29 18.825 2.097 0.449 0.462 0.893 0.464 CB 1.363 29 residues pruned to eliminate duplicates Z: 28 21.922 2.033 0.651 0.493 0.852 0.519 CB 1.486 28 residues pruned to eliminate duplicates Z: 46 39.079 2.248 0.677 0.551 0.911 0.644 CB 1.614 47 residues pruned to eliminate duplicates Z: 6 3.703 1.677 0.492 0.295 0.800 0.800 CA 1.041 6 residues pruned to eliminate duplicates Z: 30 29.179 2.176 0.623 0.549 0.897 0.690 CB 1.631 30 residues pruned to eliminate duplicates Z: 80 40.025 2.218 0.633 0.476 0.873 0.570 CB 1.458 80 residues pruned to eliminate duplicates Z: 18 26.315 2.312 0.709 0.506 0.882 0.706 CB 1.820 18 residues pruned to eliminate duplicates Z: 46 31.945 2.188 0.829 0.484 0.844 0.644 CB 1.431 46 residues pruned to eliminate duplicates Z: 48 26.838 2.141 0.726 0.391 0.851 0.553 CB 1.396 48 residues pruned to eliminate duplicates Z: 20 29.612 2.306 0.871 0.564 0.895 0.684 CB 1.654 20 residues pruned to eliminate duplicates Z: 128 55.821 2.160 0.713 0.515 0.906 0.496 CB 1.457 127 residues pruned to eliminate duplicates Z: 9 18.795 2.092 0.477 0.914 1.000 0.750 CB 1.521 9 residues pruned to eliminate duplicates Z: 29 40.598 2.290 0.867 0.582 0.964 0.607 CB 1.721 29 residues pruned to eliminate duplicates Z: 28 24.863 2.201 0.683 0.480 0.815 0.630 CB 1.617 28 residues pruned to eliminate duplicates Z: 49 35.293 2.154 0.799 0.495 0.875 0.583 CB 1.509 49 residues pruned to eliminate duplicates Z: 15 19.807 2.215 0.919 0.558 0.714 0.643 CB 1.648 15 residues pruned to eliminate duplicates Z: 24 23.118 2.195 0.485 0.519 0.870 0.522 CB 1.670 24 residues pruned to eliminate duplicates Z: 39 29.638 2.143 0.746 0.531 0.842 0.658 CB 1.480 39 residues pruned to eliminate duplicates Z: 59 37.523 2.158 0.699 0.463 0.897 0.534 CB 1.557 59 residues pruned to eliminate duplicates Z: 17 15.014 2.054 0.606 0.494 0.812 0.562 CB 1.409 17 residues pruned to eliminate duplicates Z: 109 52.979 2.180 0.692 0.525 0.917 0.593 CB 1.471 109 residues pruned to eliminate duplicates Z: 39 26.885 2.142 0.664 0.444 0.895 0.632 CB 1.449 39 residues pruned to eliminate duplicates Z: 30 23.813 2.115 0.830 0.472 0.862 0.586 CB 1.364 30 residues pruned to eliminate duplicates Z: 12 10.412 2.069 0.324 0.459 0.909 0.545 CA 1.315 12 residues pruned to eliminate duplicates Z: 50 28.966 2.086 0.636 0.485 0.857 0.469 CB 1.437 50 residues pruned to eliminate duplicates Z: 27 33.760 2.349 0.712 0.561 0.885 0.692 CB 1.754 27 residues pruned to eliminate duplicates Z: 26 31.387 2.375 0.743 0.537 0.840 0.680 CB 1.741 26 residues pruned to eliminate duplicates Z: 53 32.167 2.172 0.656 0.509 0.923 0.538 CB 1.331 53 residues pruned to eliminate duplicates Z: 79 45.067 2.233 0.759 0.471 0.872 0.551 CB 1.535 79 residues pruned to eliminate duplicates Z: 58 34.602 2.172 0.623 0.457 0.895 0.526 CB 1.518 58 residues pruned to eliminate duplicates Z: 19 15.125 2.044 0.646 0.412 0.833 0.500 CB 1.394 Z: 6 4.012 1.780 0.346 0.209 0.800 0.400 CB 1.321 6 residues pruned to eliminate duplicates Z: 17 19.213 2.108 0.817 0.445 0.938 0.625 CB 1.415 19 residues pruned to eliminate duplicates Z: 6 7.594 1.537 0.831 0.444 1.000 0.600 C 1.279 6 residues pruned to eliminate duplicates Z: 23 25.814 2.194 0.818 0.460 0.955 0.682 CB 1.505 40 residues pruned to eliminate duplicates Z: 17 16.500 2.012 0.861 0.448 0.875 0.750 CB 1.327 Z: 6 6.012 1.902 0.463 0.389 0.800 0.600 CA 1.358 6 residues pruned to eliminate duplicates Z: 6 5.400 1.745 0.445 0.291 1.000 0.800 CA 1.211 6 residues pruned to eliminate duplicates Z: 51 35.696 2.200 0.739 0.498 0.900 0.540 CB 1.470 68 residues pruned to eliminate duplicates Z: 68 37.090 2.172 0.678 0.468 0.881 0.507 CB 1.459 68 residues pruned to eliminate duplicates Z: 48 38.590 2.249 0.760 0.495 0.936 0.553 CB 1.527 48 residues pruned to eliminate duplicates Z: 47 38.503 2.256 0.752 0.494 0.957 0.652 CB 1.510 47 residues pruned to eliminate duplicates Z: 62 37.206 2.184 0.615 0.534 0.885 0.459 CB 1.476 62 residues pruned to eliminate duplicates Z: 79 42.048 2.153 0.666 0.512 0.897 0.513 CB 1.462 79 residues pruned to eliminate duplicates Z: 9 13.590 1.971 0.626 0.531 1.000 0.500 CB 1.455 9 residues pruned to eliminate duplicates Z: 34 31.143 2.196 0.784 0.493 0.909 0.394 CB 1.533 34 residues pruned to eliminate duplicates Z: 48 38.124 2.236 0.861 0.484 0.915 0.553 CB 1.484 48 residues pruned to eliminate duplicates Z: 52 35.243 2.226 0.763 0.462 0.882 0.569 CB 1.482 52 residues pruned to eliminate duplicates Z: 47 36.974 2.265 0.747 0.480 0.913 0.609 CB 1.540 47 residues pruned to eliminate duplicates Z: 46 33.670 2.221 0.753 0.469 0.889 0.533 CB 1.498 46 residues pruned to eliminate duplicates Z: 37 24.705 2.215 0.685 0.403 0.833 0.444 CB 1.466 37 residues pruned to eliminate duplicates Z: 47 35.797 2.240 0.698 0.479 0.913 0.543 CB 1.552 47 residues pruned to eliminate duplicates Z: 49 35.992 2.193 0.776 0.467 0.896 0.542 CB 1.539 49 residues pruned to eliminate duplicates Z: 47 37.484 2.263 0.716 0.483 0.913 0.565 CB 1.585 47 residues pruned to eliminate duplicates Z: 33 29.982 2.186 0.805 0.473 0.906 0.375 CB 1.524 33 residues pruned to eliminate duplicates Z: 69 39.346 2.147 0.673 0.475 0.882 0.603 CB 1.545 69 residues pruned to eliminate duplicates Z: 25 19.777 2.100 0.720 0.474 0.875 0.417 CB 1.312 25 residues pruned to eliminate duplicates Z: 53 31.814 2.186 0.619 0.429 0.923 0.462 CB 1.454 53 residues pruned to eliminate duplicates Z: 62 39.844 2.167 0.780 0.472 0.902 0.525 CB 1.508 62 residues pruned to eliminate duplicates Z: 49 32.943 2.201 0.746 0.454 0.875 0.479 CB 1.482 49 residues pruned to eliminate duplicates Z: 18 17.102 2.141 0.730 0.539 0.765 0.176 CB 1.410 18 residues pruned to eliminate duplicates Z: 27 23.878 2.182 0.661 0.440 0.923 0.423 CB 1.490 27 residues pruned to eliminate duplicates Z: 78 44.473 2.162 0.701 0.514 0.909 0.519 CB 1.495 79 residues pruned to eliminate duplicates Z: 7 7.029 1.704 0.740 0.335 1.000 0.500 CA 1.160 Z: 6 6.413 1.602 0.974 0.347 0.800 0.600 C 1.339 6 residues pruned to eliminate duplicates Z: 61 35.976 2.205 0.686 0.420 0.933 0.500 CB 1.455 61 residues pruned to eliminate duplicates Z: 22 13.555 1.861 0.414 0.424 0.952 0.476 CB 1.278 22 residues pruned to eliminate duplicates Z: 65 35.385 2.111 0.640 0.488 0.891 0.438 CB 1.451 65 residues pruned to eliminate duplicates Z: 66 36.981 2.139 0.613 0.521 0.938 0.554 CB 1.387 66 residues pruned to eliminate duplicates Z: 8 8.939 1.923 0.632 0.876 0.857 0.571 CB 0.912 8 residues pruned to eliminate duplicates Z: 29 27.759 2.031 0.700 0.596 0.964 0.500 CB 1.438 29 residues pruned to eliminate duplicates Z: 42 30.819 2.026 0.747 0.560 0.902 0.585 CB 1.422 41 residues pruned to eliminate duplicates Z: 10 11.621 1.676 0.925 0.787 0.889 0.556 CA 1.050 10 residues pruned to eliminate duplicates Z: 25 22.625 1.922 0.764 0.599 0.958 0.667 CB 1.293 25 residues pruned to eliminate duplicates Z: 9 12.329 2.038 0.770 0.659 1.000 0.875 CB 1.042 9 residues pruned to eliminate duplicates Z: 23 26.835 1.988 0.805 0.664 1.000 0.818 CB 1.369 23 residues pruned to eliminate duplicates Z: 28 26.529 2.049 0.932 0.619 0.852 0.481 CB 1.353 29 residues pruned to eliminate duplicates Z: 11 20.329 1.794 0.885 0.905 1.000 0.700 CB 1.353 11 residues pruned to eliminate duplicates Z: 11 20.908 1.840 0.765 0.919 1.000 0.600 CA 1.435 11 residues pruned to eliminate duplicates Z: 26 25.255 1.948 0.795 0.598 0.960 0.560 CB 1.370 26 residues pruned to eliminate duplicates Z: 24 24.306 1.949 0.825 0.635 0.957 0.609 CB 1.313 24 residues pruned to eliminate duplicates Z: 28 28.858 2.128 0.721 0.590 0.963 0.630 CB 1.445 28 residues pruned to eliminate duplicates Z: 81 43.084 2.154 0.769 0.497 0.900 0.550 CB 1.408 81 residues pruned to eliminate duplicates Z: 65 35.957 2.108 0.714 0.485 0.875 0.500 CB 1.442 65 residues pruned to eliminate duplicates Z: 30 27.528 2.066 0.755 0.629 0.931 0.655 CB 1.341 30 residues pruned to eliminate duplicates 231 residues left after pruning, divided into chains as follows: A: 231 CC for partial structure against native data = 51.57 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.350, Connect. = 0.700 for dens.mod. cycle 1 = 0.304, Contrast = 0.410, Connect. = 0.736 for dens.mod. cycle 2 = 0.305, Contrast = 0.508, Connect. = 0.777 for dens.mod. cycle 3 = 0.305, Contrast = 0.502, Connect. = 0.778 for dens.mod. cycle 4 = 0.305, Contrast = 0.520, Connect. = 0.781 for dens.mod. cycle 5 = 0.305, Contrast = 0.518, Connect. = 0.782 for dens.mod. cycle 6 = 0.305, Contrast = 0.527, Connect. = 0.783 for dens.mod. cycle 7 = 0.305, Contrast = 0.528, Connect. = 0.784 for dens.mod. cycle 8 = 0.305, Contrast = 0.534, Connect. = 0.784 for dens.mod. cycle 9 TimeTaking 127.72