++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:11:52 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: ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.ins Phases from ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.phi Native data from ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.hkl Listing output to ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.lst Phases output to ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.phs Poly-Ala trace output to ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 19067 Reflections read from file ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.phi 19067 Reflections read from file ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.hkl 19067 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000275h^2 -0.000046k^2 -0.000053l^2 +0.000000kl +0.000000hl +0.000000hk 210 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 23 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.674 = 0.298, Contrast = 0.183, Connect. = 0.532 for dens.mod. cycle 1 = 0.300, Contrast = 0.359, Connect. = 0.564 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.716, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.761, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.763, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.766, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1443 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.270 1.599 1.065 0.810 0.857 0.571 CB 0.639 B: 13 21.742 1.786 0.876 0.885 1.000 0.833 N 1.353 C: 20 15.558 1.623 0.855 0.907 0.947 0.842 CB 0.889 D: 9 10.909 1.792 0.721 0.816 1.000 0.625 CB 0.950 E: 11 6.269 1.614 0.664 0.760 0.800 0.600 CB 0.732 F: 18 22.131 1.707 0.790 0.870 0.941 0.824 CB 1.362 G: 12 21.973 1.805 0.810 0.907 1.000 1.000 CB 1.441 13 residues pruned to eliminate duplicates H: 22 20.259 1.669 0.929 0.877 0.952 0.667 CB 1.047 20 residues pruned to eliminate duplicates I: 12 16.398 1.704 0.583 0.903 1.000 0.909 CB 1.306 J: 13 22.480 1.834 0.912 0.912 1.000 0.833 CB 1.310 13 residues pruned to eliminate duplicates K: 13 12.406 1.716 0.540 0.742 0.833 0.417 CB 1.309 13 residues pruned to eliminate duplicates L: 21 14.833 1.667 0.780 0.829 0.950 0.550 CB 0.885 21 residues pruned to eliminate duplicates M: 18 22.745 1.660 0.931 0.861 0.941 0.471 CB 1.344 17 residues pruned to eliminate duplicates N: 16 20.888 1.679 0.843 0.861 0.933 0.733 CB 1.372 16 residues pruned to eliminate duplicates O: 6 3.621 1.519 0.138 0.744 1.000 0.600 CB 0.754 P: 20 22.207 1.605 0.800 0.868 1.000 0.842 CB 1.290 Q: 11 14.388 1.668 0.874 0.858 1.000 0.900 CB 1.072 R: 12 22.803 1.823 0.891 0.902 1.000 0.909 O 1.422 S: 13 15.293 1.760 0.461 0.898 1.000 0.833 CB 1.228 8 residues pruned to eliminate duplicates T: 12 22.049 1.764 1.261 0.875 1.000 0.455 CB 1.212 11 residues pruned to eliminate duplicates U: 15 14.364 1.705 0.596 0.838 1.000 0.786 CB 1.054 11 residues pruned to eliminate duplicates V: 11 23.265 1.870 0.846 0.876 1.000 0.800 CB 1.548 11 residues pruned to eliminate duplicates W: 7 6.621 1.736 0.771 0.748 0.667 0.500 CB 1.057 5 residues pruned to eliminate duplicates X: 12 22.579 1.793 1.114 0.876 1.000 0.545 CB 1.306 12 residues pruned to eliminate duplicates Y: 21 23.496 1.648 0.838 0.845 1.000 0.650 CB 1.290 18 residues pruned to eliminate duplicates Z: 13 20.795 1.749 0.830 0.883 1.000 0.750 CB 1.356 13 residues pruned to eliminate duplicates Z: 13 20.685 1.748 0.886 0.862 1.000 0.833 CB 1.329 13 residues pruned to eliminate duplicates Z: 7 4.835 1.616 0.417 0.814 1.000 0.833 CB 0.656 Z: 18 23.413 1.707 0.792 0.886 1.000 0.824 CB 1.340 18 residues pruned to eliminate duplicates Z: 9 12.728 1.755 0.620 0.706 0.875 0.750 CB 1.500 9 residues pruned to eliminate duplicates Z: 21 21.603 1.636 0.681 0.908 1.000 0.900 CB 1.247 21 residues pruned to eliminate duplicates Z: 15 11.987 1.589 0.809 0.803 0.786 0.714 CB 1.088 Z: 12 13.266 1.520 0.836 0.842 1.000 0.818 CB 1.068 Z: 13 20.917 1.786 0.822 0.876 1.000 0.583 CB 1.349 13 residues pruned to eliminate duplicates Z: 12 17.290 1.725 1.224 0.785 0.909 0.636 CB 1.162 Z: 11 9.669 1.502 0.659 0.872 0.900 0.800 CB 0.993 11 residues pruned to eliminate duplicates Z: 13 13.784 1.616 0.743 0.811 0.917 0.833 CB 1.175 13 residues pruned to eliminate duplicates Z: 8 7.117 1.525 0.655 0.658 0.714 0.571 CB 1.289 Z: 12 13.864 1.705 0.415 0.882 1.000 0.909 CB 1.253 12 residues pruned to eliminate duplicates Z: 20 23.009 1.613 0.826 0.898 1.000 0.895 CB 1.282 20 residues pruned to eliminate duplicates Z: 13 12.438 1.563 0.664 0.869 0.917 0.583 CB 1.101 10 residues pruned to eliminate duplicates Z: 11 6.558 1.517 0.446 0.811 0.900 0.700 CB 0.801 Z: 18 22.359 1.703 0.677 0.891 1.000 0.882 CB 1.365 18 residues pruned to eliminate duplicates Z: 9 8.014 1.775 0.557 0.856 0.875 0.750 CB 0.864 9 residues pruned to eliminate duplicates Z: 22 16.749 1.661 0.836 0.904 0.905 0.619 CB 0.944 11 residues pruned to eliminate duplicates Z: 20 24.817 1.676 0.785 0.866 1.000 0.737 O 1.393 20 residues pruned to eliminate duplicates Z: 12 14.019 1.670 0.622 0.772 1.000 0.727 CB 1.227 Z: 10 11.986 1.436 0.853 0.710 1.000 0.556 O 1.241 10 residues pruned to eliminate duplicates Z: 15 14.984 1.568 0.778 0.825 1.000 0.714 CB 1.084 15 residues pruned to eliminate duplicates Z: 10 11.238 1.718 0.955 0.866 0.889 0.778 CB 0.919 10 residues pruned to eliminate duplicates Z: 12 12.848 1.791 0.699 0.733 0.909 0.636 CB 1.136 11 residues pruned to eliminate duplicates Z: 13 17.140 1.611 0.886 0.903 0.917 0.917 CB 1.267 11 residues pruned to eliminate duplicates Z: 12 8.250 1.606 0.765 0.865 1.000 0.727 CB 0.643 12 residues pruned to eliminate duplicates Z: 18 15.161 1.632 0.791 0.905 1.000 0.706 CB 0.895 18 residues pruned to eliminate duplicates Z: 22 10.056 1.587 0.457 0.634 0.905 0.476 CB 0.925 22 residues pruned to eliminate duplicates Z: 17 4.263 1.577 0.301 0.175 0.750 0.188 CB 1.026 Z: 7 3.564 1.298 1.031 0.440 0.667 0.667 CB 0.881 Z: 16 11.469 1.575 0.379 0.774 0.933 0.600 CB 1.146 16 residues pruned to eliminate duplicates Z: 7 9.037 1.658 0.667 0.869 1.000 1.000 CB 0.975 Z: 11 12.008 1.727 0.694 0.773 0.900 0.700 CB 1.133 11 residues pruned to eliminate duplicates Z: 12 16.268 1.723 0.521 0.921 1.000 1.000 CB 1.317 12 residues pruned to eliminate duplicates Z: 13 4.780 1.483 0.634 0.174 0.750 0.500 CB 1.127 Z: 11 6.293 1.569 0.491 0.857 0.900 0.700 CB 0.696 Z: 14 17.097 1.604 0.967 0.861 0.923 0.769 CB 1.196 15 residues pruned to eliminate duplicates Z: 6 4.988 1.720 0.351 0.745 0.800 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 18 12.636 1.657 0.413 0.884 1.000 0.706 CB 0.946 18 residues pruned to eliminate duplicates Z: 11 13.831 1.688 0.448 0.909 1.000 1.000 O 1.270 11 residues pruned to eliminate duplicates Z: 11 20.673 1.854 0.682 0.853 1.000 1.000 CA 1.549 11 residues pruned to eliminate duplicates Z: 12 8.812 1.649 0.276 0.842 0.909 0.909 CB 1.035 11 residues pruned to eliminate duplicates Z: 10 7.960 1.583 0.703 0.884 1.000 0.556 CB 0.711 10 residues pruned to eliminate duplicates Z: 18 11.035 1.643 0.511 0.915 0.941 0.647 CB 0.810 18 residues pruned to eliminate duplicates Z: 11 8.254 1.585 0.734 0.781 0.700 0.300 CB 1.059 11 residues pruned to eliminate duplicates Z: 11 21.579 1.744 0.936 0.878 1.000 0.800 CA 1.466 11 residues pruned to eliminate duplicates Z: 12 19.078 1.743 0.812 0.832 1.000 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 11 13.038 1.682 0.746 0.847 0.900 0.700 CB 1.158 11 residues pruned to eliminate duplicates Z: 22 12.015 1.652 0.883 0.484 0.714 0.476 CB 1.199 22 residues pruned to eliminate duplicates Z: 18 25.178 1.661 0.851 0.920 1.000 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 11 5.890 1.515 0.405 0.450 0.900 0.400 CB 1.024 Z: 18 27.389 1.665 0.925 0.936 1.000 0.941 CB 1.442 19 residues pruned to eliminate duplicates Z: 13 19.237 1.809 0.855 0.903 0.917 0.917 CB 1.286 13 residues pruned to eliminate duplicates Z: 8 12.017 1.565 1.019 0.813 1.000 0.857 CB 1.095 8 residues pruned to eliminate duplicates Z: 12 20.673 1.776 1.242 0.895 0.909 0.909 CB 1.235 12 residues pruned to eliminate duplicates Z: 20 23.775 1.671 0.682 0.903 1.000 0.842 CB 1.383 20 residues pruned to eliminate duplicates Z: 7 3.398 1.532 0.025 0.705 1.000 0.833 CB 0.733 Z: 13 18.239 1.649 0.815 0.910 1.000 0.917 CB 1.248 12 residues pruned to eliminate duplicates Z: 10 11.938 1.694 0.927 0.892 0.889 0.889 CB 0.985 18 residues pruned to eliminate duplicates Z: 14 18.865 1.688 0.801 0.905 1.000 0.846 O 1.225 13 residues pruned to eliminate duplicates Z: 6 3.619 1.456 0.562 0.820 0.800 0.400 CB 0.674 6 residues pruned to eliminate duplicates Z: 6 2.948 1.504 1.036 0.384 0.400 0.400 O 1.218 Z: 10 10.293 1.759 0.425 0.853 1.000 0.778 CB 1.012 10 residues pruned to eliminate duplicates Z: 11 9.359 1.481 0.507 0.842 0.900 0.900 CB 1.098 11 residues pruned to eliminate duplicates Z: 8 4.971 1.553 0.704 0.551 0.857 0.571 CB 0.788 Z: 11 11.930 1.682 0.660 0.843 0.900 0.800 CB 1.118 11 residues pruned to eliminate duplicates Z: 10 11.792 1.711 0.533 0.843 0.889 0.667 CB 1.255 10 residues pruned to eliminate duplicates Z: 10 5.651 1.576 0.686 0.468 0.667 0.333 CB 1.099 9 residues pruned to eliminate duplicates Z: 12 13.270 1.634 0.816 0.758 0.909 0.727 CB 1.179 12 residues pruned to eliminate duplicates Z: 14 14.468 1.661 0.640 0.789 0.923 0.692 CA 1.237 14 residues pruned to eliminate duplicates Z: 7 3.006 1.376 0.524 0.302 0.667 0.500 C 1.094 Z: 8 12.416 1.587 0.621 0.781 1.000 0.571 O 1.424 8 residues pruned to eliminate duplicates Z: 10 9.971 1.656 0.358 0.878 1.000 0.889 CB 1.072 10 residues pruned to eliminate duplicates Z: 9 5.170 1.593 0.671 0.733 0.875 0.625 CB 0.637 9 residues pruned to eliminate duplicates Z: 7 3.299 1.460 0.395 0.242 0.833 0.333 CB 1.070 Z: 9 10.135 1.722 0.446 0.686 1.000 0.500 CB 1.213 9 residues pruned to eliminate duplicates Z: 7 2.771 1.579 0.269 0.715 0.833 0.833 CB 0.558 Z: 7 10.265 1.645 0.843 0.882 1.000 0.833 CB 1.000 7 residues pruned to eliminate duplicates Z: 9 10.917 1.686 0.819 0.894 1.000 0.875 CB 0.903 9 residues pruned to eliminate duplicates Z: 10 21.782 1.743 1.037 0.897 1.000 0.778 CB 1.464 10 residues pruned to eliminate duplicates Z: 6 6.808 1.626 0.265 0.648 1.000 0.800 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 6.691 1.522 0.551 0.858 1.000 1.000 CB 0.934 5 residues pruned to eliminate duplicates Z: 6 6.290 1.410 0.569 0.810 1.000 0.800 CA 0.971 Z: 13 12.443 1.703 0.672 0.853 0.917 0.417 CB 1.017 13 residues pruned to eliminate duplicates Z: 18 21.005 1.573 0.944 0.904 0.941 0.647 CB 1.260 18 residues pruned to eliminate duplicates Z: 14 15.875 1.576 0.752 0.783 1.000 0.692 CA 1.242 13 residues pruned to eliminate duplicates Z: 14 4.608 1.527 0.522 0.428 0.692 0.154 CB 0.857 14 residues pruned to eliminate duplicates Z: 22 11.052 1.623 0.614 0.450 0.762 0.524 CB 1.272 22 residues pruned to eliminate duplicates Z: 6 4.455 1.358 0.915 0.682 1.000 0.600 N 0.648 Z: 22 9.579 1.564 0.382 0.666 0.857 0.476 CB 0.969 22 residues pruned to eliminate duplicates Z: 13 10.131 1.545 0.777 0.892 0.833 0.583 CB 0.918 13 residues pruned to eliminate duplicates Z: 9 10.698 1.678 0.297 0.680 1.000 0.500 CB 1.473 5 residues pruned to eliminate duplicates Z: 10 9.284 1.676 0.558 0.860 0.889 0.778 CB 0.980 10 residues pruned to eliminate duplicates Z: 10 8.877 1.532 0.593 0.831 0.889 0.778 O 1.025 10 residues pruned to eliminate duplicates Z: 6 3.415 1.449 0.715 0.666 0.600 0.400 CB 0.878 Z: 11 8.946 1.631 0.306 0.839 1.000 0.700 CB 0.992 6 residues pruned to eliminate duplicates Z: 10 10.964 1.689 0.678 0.838 1.000 0.778 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 3.639 1.244 0.481 0.575 0.800 0.600 N 1.027 Z: 14 14.328 1.626 0.707 0.858 0.846 0.846 CB 1.246 14 residues pruned to eliminate duplicates Z: 11 16.468 1.724 0.566 0.874 1.000 0.600 CB 1.404 11 residues pruned to eliminate duplicates Z: 6 6.702 1.539 0.342 0.814 1.000 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 20 15.339 1.650 0.842 0.915 0.947 0.842 CB 0.864 20 residues pruned to eliminate duplicates Z: 20 17.487 1.684 0.829 0.892 1.000 0.737 CB 0.935 20 residues pruned to eliminate duplicates 6 1.782 1.288 0.200 0.377 0.600 0.400 C 0.980 ? Z: 12 10.108 1.527 0.789 0.845 1.000 0.909 CB 0.830 8 residues pruned to eliminate duplicates Z: 8 3.282 1.320 0.450 0.565 0.714 0.429 CB 0.852 Z: 20 18.333 1.582 0.551 0.917 1.000 0.947 CB 1.209 20 residues pruned to eliminate duplicates Z: 22 20.750 1.705 0.946 0.938 0.952 0.762 CB 0.997 22 residues pruned to eliminate duplicates Z: 13 8.494 1.738 0.473 0.635 0.917 0.750 CB 0.920 12 residues pruned to eliminate duplicates Z: 9 4.375 1.402 0.713 0.391 0.750 0.375 CB 0.964 Z: 10 10.577 1.664 0.327 0.900 1.000 1.000 CB 1.140 10 residues pruned to eliminate duplicates Z: 10 4.888 1.506 0.297 0.294 0.889 0.667 C 1.183 Z: 13 12.442 1.486 0.845 0.811 0.917 0.583 CB 1.090 13 residues pruned to eliminate duplicates Z: 18 11.128 1.626 0.495 0.924 0.882 0.647 CB 0.884 18 residues pruned to eliminate duplicates Z: 18 19.991 1.658 0.726 0.934 1.000 0.824 CB 1.182 18 residues pruned to eliminate duplicates Z: 8 2.958 1.497 0.172 0.191 1.000 0.571 N 0.922 7 residues pruned to eliminate duplicates Z: 7 4.947 1.592 0.470 0.850 0.833 0.833 CB 0.767 Z: 6 3.884 1.290 0.577 0.559 0.800 0.800 CA 1.008 Z: 12 11.709 1.559 0.561 0.845 1.000 0.909 CB 1.079 12 residues pruned to eliminate duplicates Z: 7 6.229 1.550 0.468 0.799 0.833 0.667 CB 1.032 7 residues pruned to eliminate duplicates Z: 13 11.472 1.448 0.698 0.815 1.000 0.750 CB 1.024 8 residues pruned to eliminate duplicates Z: 10 8.504 1.674 0.525 0.858 0.889 0.778 CB 0.920 10 residues pruned to eliminate duplicates Z: 13 7.182 1.488 0.599 0.347 0.833 0.583 CB 1.234 13 residues pruned to eliminate duplicates Z: 14 16.016 1.652 0.758 0.852 0.923 0.615 CB 1.227 14 residues pruned to eliminate duplicates Z: 9 8.179 1.631 0.511 0.852 0.875 0.750 CB 0.992 9 residues pruned to eliminate duplicates Z: 15 13.700 1.604 1.046 0.856 0.857 0.643 CB 0.960 15 residues pruned to eliminate duplicates Z: 10 4.459 1.535 0.109 0.317 0.889 0.444 CB 1.202 10 residues pruned to eliminate duplicates Z: 11 8.992 1.501 0.601 0.428 1.000 0.800 CB 1.275 Z: 9 13.468 1.721 0.577 0.881 1.000 0.875 CB 1.270 9 residues pruned to eliminate duplicates Z: 9 14.769 1.762 0.985 0.753 0.875 0.875 CB 1.362 9 residues pruned to eliminate duplicates Z: 6 2.084 1.293 0.261 0.296 0.800 0.600 CB 0.897 Z: 11 7.102 1.620 0.692 0.892 0.800 0.700 CB 0.736 11 residues pruned to eliminate duplicates Z: 8 2.807 1.481 0.607 0.266 0.714 0.429 CB 0.815 6 residues pruned to eliminate duplicates Z: 6 6.822 1.706 0.793 0.880 1.000 1.000 CB 0.723 6 residues pruned to eliminate duplicates Z: 6 4.725 1.368 0.234 0.786 1.000 1.000 CB 0.973 Z: 9 10.804 1.577 0.912 0.816 0.875 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 21 14.330 1.562 0.667 0.649 0.950 0.700 CB 1.127 14 residues pruned to eliminate duplicates Z: 20 25.281 1.636 1.073 0.913 1.000 0.474 CB 1.210 20 residues pruned to eliminate duplicates Z: 11 5.269 1.406 0.593 0.396 0.800 0.500 CB 1.037 Z: 8 3.847 1.359 0.568 0.421 0.714 0.429 N 1.037 Z: 9 4.193 1.319 0.439 0.466 0.750 0.375 CB 1.079 Z: 12 15.446 1.614 0.790 0.848 1.000 0.727 CB 1.196 12 residues pruned to eliminate duplicates Z: 13 4.824 1.553 0.452 0.424 0.750 0.417 CB 0.891 7 residues pruned to eliminate duplicates Z: 11 13.881 1.566 0.686 0.837 1.000 0.600 N 1.243 11 residues pruned to eliminate duplicates Z: 6 5.055 1.482 -0.015 0.746 1.000 0.400 CB 1.243 6 residues pruned to eliminate duplicates Z: 13 16.215 1.717 0.578 0.808 0.917 0.750 CA 1.441 28 residues pruned to eliminate duplicates Z: 11 19.119 1.751 1.006 0.842 1.000 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 11 9.632 1.653 0.541 0.837 1.000 0.500 CB 0.895 11 residues pruned to eliminate duplicates Z: 7 3.334 1.374 0.650 0.429 0.667 0.500 N 0.970 Z: 21 23.912 1.666 0.759 0.934 0.950 0.850 CB 1.339 21 residues pruned to eliminate duplicates 302 residues left after pruning, divided into chains as follows: A: 17 B: 11 C: 16 D: 21 E: 13 F: 21 G: 13 H: 17 I: 6 J: 7 K: 36 L: 7 M: 12 N: 12 O: 14 P: 17 Q: 20 R: 13 S: 13 T: 16 CC for partial structure against native data = 34.03 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.507, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.717, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.747, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.751, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.755, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.756, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.757, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.756, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1402 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 331 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.391 2.039 0.473 0.886 1.000 0.714 CB 1.397 B: 8 11.384 1.981 0.423 0.830 1.000 0.857 CB 1.147 8 residues pruned to eliminate duplicates C: 20 18.595 1.791 0.573 0.861 0.947 0.842 CB 1.175 D: 13 20.906 1.910 0.608 0.867 0.917 0.833 CB 1.568 E: 12 14.979 2.030 0.514 0.751 0.818 0.545 CB 1.436 F: 11 28.012 2.067 0.980 0.923 1.000 0.800 CB 1.522 G: 7 10.206 2.026 0.490 0.852 0.833 0.833 CB 1.226 7 residues pruned to eliminate duplicates H: 14 14.647 1.896 0.357 0.849 0.923 0.769 CB 1.267 5 residues pruned to eliminate duplicates I: 10 10.949 1.717 0.305 0.801 0.889 0.778 N 1.408 10 residues pruned to eliminate duplicates J: 14 17.976 1.852 0.525 0.903 0.923 0.769 CB 1.364 K: 11 15.495 1.695 0.608 0.869 1.000 0.900 CB 1.313 L: 16 18.315 1.895 0.502 0.834 1.000 0.600 CB 1.245 15 residues pruned to eliminate duplicates M: 13 16.353 1.951 0.488 0.774 1.000 0.750 CB 1.276 N: 13 17.753 1.889 0.635 0.819 0.833 0.750 CB 1.510 13 residues pruned to eliminate duplicates O: 15 18.853 1.724 0.889 0.853 1.000 0.357 CB 1.143 14 residues pruned to eliminate duplicates P: 11 10.035 1.984 0.393 0.822 0.800 0.700 CB 1.086 11 residues pruned to eliminate duplicates Q: 13 12.663 1.637 0.629 0.819 0.833 0.583 CB 1.247 11 residues pruned to eliminate duplicates R: 22 27.396 1.782 0.747 0.879 1.000 0.667 CB 1.392 S: 13 15.807 1.767 0.394 0.873 0.917 0.750 CB 1.473 T: 10 14.880 1.798 0.475 0.902 1.000 0.778 CB 1.335 12 residues pruned to eliminate duplicates U: 21 19.975 1.876 0.700 0.918 0.950 0.700 CB 1.040 V: 13 25.447 1.910 0.785 0.932 1.000 0.917 N 1.505 13 residues pruned to eliminate duplicates W: 14 14.697 1.824 0.536 0.886 0.846 0.462 CB 1.240 14 residues pruned to eliminate duplicates X: 13 21.609 1.885 0.676 0.912 0.917 0.833 CB 1.526 13 residues pruned to eliminate duplicates Y: 12 12.602 1.770 0.530 0.835 0.909 0.909 CB 1.156 Z: 21 21.060 1.763 0.926 0.838 0.950 0.550 CB 1.091 20 residues pruned to eliminate duplicates Z: 10 15.262 1.795 0.689 0.869 0.889 0.889 CB 1.380 10 residues pruned to eliminate duplicates Z: 15 15.896 1.704 0.763 0.832 1.000 0.429 CB 1.061 15 residues pruned to eliminate duplicates Z: 13 22.378 1.948 0.852 0.900 1.000 1.000 CB 1.279 12 residues pruned to eliminate duplicates Z: 13 12.960 1.592 0.449 0.844 1.000 0.750 CB 1.206 13 residues pruned to eliminate duplicates Z: 18 24.175 1.795 0.826 0.930 1.000 0.765 CB 1.251 Z: 14 13.053 1.808 0.347 0.747 0.923 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 7 12.496 1.703 0.528 0.860 1.000 0.833 O 1.442 Z: 14 14.368 1.838 0.711 0.872 0.846 0.692 CB 1.091 13 residues pruned to eliminate duplicates Z: 13 13.701 1.890 0.528 0.855 0.750 0.583 CB 1.347 12 residues pruned to eliminate duplicates Z: 15 16.089 1.683 0.521 0.861 0.929 0.714 CB 1.329 13 residues pruned to eliminate duplicates Z: 12 15.885 1.787 0.779 0.803 0.818 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 16 13.817 1.761 0.671 0.780 0.867 0.733 CB 1.093 16 residues pruned to eliminate duplicates Z: 13 11.895 1.915 0.433 0.793 0.833 0.833 CB 1.161 13 residues pruned to eliminate duplicates Z: 12 10.043 1.820 0.278 0.771 0.909 0.636 CB 1.126 12 residues pruned to eliminate duplicates Z: 15 17.164 1.845 1.045 0.835 0.857 0.643 CB 1.062 15 residues pruned to eliminate duplicates Z: 14 12.159 1.764 0.262 0.852 0.923 0.769 CB 1.215 Z: 13 20.516 1.881 0.718 0.848 1.000 0.750 CB 1.359 13 residues pruned to eliminate duplicates Z: 8 8.239 1.564 0.383 0.818 1.000 0.571 CA 1.092 Z: 21 21.538 1.669 0.605 0.862 0.950 0.950 CB 1.389 21 residues pruned to eliminate duplicates Z: 13 21.906 1.907 0.744 0.908 0.917 0.917 CB 1.473 12 residues pruned to eliminate duplicates Z: 12 10.047 1.671 0.347 0.899 1.000 0.909 CB 0.962 12 residues pruned to eliminate duplicates Z: 12 22.567 1.989 0.624 0.921 1.000 1.000 CB 1.483 12 residues pruned to eliminate duplicates Z: 19 27.482 1.810 0.705 0.912 1.000 0.889 CB 1.486 18 residues pruned to eliminate duplicates Z: 12 13.951 1.832 0.429 0.899 1.000 0.636 CB 1.148 12 residues pruned to eliminate duplicates Z: 8 4.342 1.598 0.227 0.431 0.714 0.429 CB 1.259 Z: 16 21.900 1.769 1.146 0.885 1.000 0.867 CB 1.075 16 residues pruned to eliminate duplicates Z: 17 19.807 1.894 0.395 0.881 1.000 0.812 CB 1.357 18 residues pruned to eliminate duplicates Z: 7 5.523 1.753 0.710 0.864 1.000 1.000 CB 0.551 Z: 15 17.323 1.799 0.519 0.854 0.929 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 7 11.851 1.894 0.490 0.848 1.000 0.667 N 1.272 Z: 21 17.737 1.872 0.494 0.907 0.950 0.850 CB 1.061 21 residues pruned to eliminate duplicates Z: 15 12.730 1.897 0.157 0.803 0.929 0.571 CB 1.282 Z: 19 23.839 1.746 0.682 0.936 1.000 0.944 CB 1.333 19 residues pruned to eliminate duplicates Z: 14 7.857 1.631 0.557 0.534 0.846 0.769 CB 0.981 10 residues pruned to eliminate duplicates Z: 9 8.274 1.632 0.798 0.706 0.875 0.625 CB 0.945 9 residues pruned to eliminate duplicates Z: 22 25.885 1.783 0.615 0.875 1.000 0.667 N 1.427 22 residues pruned to eliminate duplicates Z: 13 15.824 1.650 0.445 0.900 1.000 0.833 CB 1.369 11 residues pruned to eliminate duplicates Z: 8 10.916 1.463 0.918 0.768 1.000 0.429 CB 1.160 8 residues pruned to eliminate duplicates Z: 14 17.631 1.821 0.779 0.869 0.923 0.769 CB 1.195 14 residues pruned to eliminate duplicates Z: 18 24.662 1.839 0.586 0.889 1.000 0.765 N 1.477 18 residues pruned to eliminate duplicates Z: 8 22.053 1.889 0.940 0.878 1.000 0.857 CB 1.650 8 residues pruned to eliminate duplicates Z: 20 22.972 1.793 0.764 0.911 1.000 0.789 CB 1.180 20 residues pruned to eliminate duplicates Z: 17 25.060 1.836 0.731 0.935 1.000 0.938 CB 1.374 17 residues pruned to eliminate duplicates Z: 16 17.330 1.878 0.546 0.824 1.000 0.733 CB 1.164 15 residues pruned to eliminate duplicates Z: 7 3.456 1.839 0.049 0.795 0.833 0.500 CB 0.678 6 residues pruned to eliminate duplicates Z: 12 25.548 1.995 0.904 0.880 0.909 0.727 CB 1.617 12 residues pruned to eliminate duplicates Z: 18 25.549 1.866 0.562 0.917 1.000 0.882 CB 1.501 18 residues pruned to eliminate duplicates Z: 12 20.986 1.958 0.683 0.911 1.000 0.909 CB 1.361 12 residues pruned to eliminate duplicates Z: 14 19.136 1.856 0.514 0.861 0.923 0.769 CB 1.503 14 residues pruned to eliminate duplicates Z: 19 16.719 1.796 0.475 0.896 1.000 0.778 CB 1.065 17 residues pruned to eliminate duplicates Z: 13 11.051 1.766 0.181 0.881 0.917 0.833 CB 1.208 13 residues pruned to eliminate duplicates Z: 12 15.104 1.958 0.644 0.815 0.909 0.818 CB 1.183 12 residues pruned to eliminate duplicates Z: 22 26.074 1.814 0.441 0.936 1.000 0.952 CB 1.517 22 residues pruned to eliminate duplicates Z: 21 23.434 1.876 0.840 0.917 0.950 0.850 CB 1.128 21 residues pruned to eliminate duplicates Z: 13 18.177 1.940 0.733 0.775 0.917 0.667 CB 1.335 12 residues pruned to eliminate duplicates Z: 13 13.565 1.901 0.434 0.776 1.000 0.833 CB 1.126 13 residues pruned to eliminate duplicates 6 1.866 1.542 0.428 0.434 0.800 0.400 CB 0.508 ? Z: 20 19.431 1.725 0.450 0.930 1.000 0.947 CB 1.247 20 residues pruned to eliminate duplicates Z: 7 3.699 1.400 0.105 0.517 0.833 0.500 N 1.152 Z: 20 17.824 1.846 0.544 0.921 0.947 0.737 CB 1.066 20 residues pruned to eliminate duplicates Z: 19 24.958 1.789 0.796 0.897 1.000 0.667 CB 1.310 19 residues pruned to eliminate duplicates Z: 13 12.962 1.825 0.512 0.857 1.000 0.750 CB 1.000 14 residues pruned to eliminate duplicates Z: 10 16.160 1.925 0.803 0.877 1.000 0.667 CB 1.127 10 residues pruned to eliminate duplicates Z: 13 23.306 1.945 0.835 0.851 0.917 0.667 CB 1.522 13 residues pruned to eliminate duplicates Z: 13 18.477 1.785 0.612 0.880 0.917 0.667 CB 1.465 13 residues pruned to eliminate duplicates Z: 12 18.474 1.912 0.574 0.897 1.000 0.909 CB 1.324 12 residues pruned to eliminate duplicates Z: 13 12.565 1.951 0.466 0.710 0.750 0.750 CB 1.398 12 residues pruned to eliminate duplicates Z: 18 11.922 1.768 0.214 0.815 0.882 0.765 CB 1.161 18 residues pruned to eliminate duplicates Z: 19 30.293 1.747 0.915 0.942 1.000 0.889 N 1.480 18 residues pruned to eliminate duplicates Z: 9 8.991 1.807 0.865 0.799 1.000 0.375 CB 0.726 9 residues pruned to eliminate duplicates Z: 22 24.370 1.793 0.533 0.922 1.000 1.000 CB 1.361 22 residues pruned to eliminate duplicates Z: 13 21.714 1.852 0.878 0.943 1.000 0.917 CB 1.249 13 residues pruned to eliminate duplicates Z: 22 29.228 1.792 0.785 0.921 1.000 0.714 CB 1.404 22 residues pruned to eliminate duplicates Z: 7 7.681 1.702 0.316 0.832 0.833 0.833 CB 1.260 7 residues pruned to eliminate duplicates Z: 14 15.072 1.852 0.526 0.750 0.923 0.769 CB 1.282 15 residues pruned to eliminate duplicates Z: 18 19.757 1.876 0.662 0.894 1.000 0.824 CB 1.103 22 residues pruned to eliminate duplicates Z: 18 26.406 1.814 0.793 0.920 1.000 0.588 CB 1.387 18 residues pruned to eliminate duplicates Z: 13 20.263 1.869 0.645 0.857 1.000 0.917 CB 1.402 13 residues pruned to eliminate duplicates Z: 11 16.852 1.634 0.884 0.858 1.000 0.900 CB 1.275 7 residues pruned to eliminate duplicates Z: 12 19.007 1.999 0.656 0.775 0.909 0.727 CB 1.494 12 residues pruned to eliminate duplicates Z: 12 24.127 1.983 0.778 0.910 1.000 0.818 CB 1.463 12 residues pruned to eliminate duplicates Z: 14 16.918 1.781 0.503 0.888 0.923 0.615 CB 1.367 14 residues pruned to eliminate duplicates Z: 12 12.525 1.857 0.249 0.880 0.909 0.818 CB 1.298 12 residues pruned to eliminate duplicates Z: 22 28.868 1.812 0.638 0.933 1.000 0.952 CB 1.481 22 residues pruned to eliminate duplicates Z: 18 25.999 1.774 0.649 0.889 1.000 0.824 CB 1.552 18 residues pruned to eliminate duplicates Z: 9 12.693 1.817 0.341 0.846 1.000 0.875 CB 1.368 9 residues pruned to eliminate duplicates Z: 8 8.592 1.707 0.426 0.721 0.857 0.429 CB 1.274 8 residues pruned to eliminate duplicates Z: 6 7.602 1.885 0.657 0.804 0.800 0.800 CB 1.043 6 residues pruned to eliminate duplicates Z: 12 18.006 2.034 0.450 0.793 1.000 0.818 CB 1.424 12 residues pruned to eliminate duplicates Z: 22 22.056 1.799 0.874 0.896 0.952 0.714 CB 1.073 22 residues pruned to eliminate duplicates 6 1.589 1.216 0.707 0.502 0.800 0.400 CB 0.427 ? Z: 20 27.752 1.839 0.746 0.881 1.000 0.684 CB 1.435 20 residues pruned to eliminate duplicates Z: 7 4.798 1.822 0.466 0.841 0.833 0.833 CB 0.656 7 residues pruned to eliminate duplicates Z: 13 15.984 1.815 0.353 0.917 1.000 0.750 CB 1.326 13 residues pruned to eliminate duplicates Z: 6 3.322 1.482 0.773 0.361 0.600 0.600 N 1.095 Z: 13 12.949 1.754 0.440 0.773 1.000 0.833 CB 1.162 Z: 11 19.794 1.868 0.786 0.804 1.000 0.600 CB 1.439 Z: 11 15.139 1.836 0.307 0.884 0.900 0.900 CA 1.602 11 residues pruned to eliminate duplicates Z: 12 9.431 1.688 0.587 0.793 1.000 0.909 CB 0.821 12 residues pruned to eliminate duplicates Z: 9 10.188 1.662 0.283 0.849 1.000 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 16 13.829 1.598 0.672 0.873 0.933 0.867 O 1.043 16 residues pruned to eliminate duplicates Z: 24 23.424 1.787 0.886 0.900 0.913 0.783 CB 1.133 22 residues pruned to eliminate duplicates Z: 9 4.612 1.728 0.094 0.345 1.000 0.250 CB 1.021 Z: 13 17.098 1.827 0.767 0.772 1.000 0.833 CB 1.203 13 residues pruned to eliminate duplicates Z: 7 7.108 1.646 0.415 0.726 0.833 0.500 CB 1.220 Z: 9 10.403 1.599 0.563 0.843 1.000 0.875 CB 1.096 Z: 10 2.729 1.363 0.604 0.298 0.667 0.556 N 0.782 Z: 10 9.018 1.693 0.798 0.781 0.889 0.333 CB 0.868 10 residues pruned to eliminate duplicates Z: 11 8.163 1.752 0.284 0.816 0.900 0.800 CB 0.969 11 residues pruned to eliminate duplicates Z: 8 10.825 1.984 0.377 0.794 1.000 0.571 CB 1.158 14 residues pruned to eliminate duplicates Z: 15 7.030 1.672 0.222 0.558 0.786 0.571 CB 1.106 15 residues pruned to eliminate duplicates Z: 11 8.221 1.678 0.914 0.835 0.700 0.400 CB 0.866 11 residues pruned to eliminate duplicates Z: 12 13.248 1.740 0.390 0.852 1.000 0.727 CB 1.222 11 residues pruned to eliminate duplicates Z: 13 7.828 1.509 0.400 0.765 1.000 0.500 CB 0.846 13 residues pruned to eliminate duplicates Z: 13 16.600 1.920 0.303 0.816 1.000 0.667 CB 1.456 13 residues pruned to eliminate duplicates Z: 16 18.570 1.786 0.830 0.879 1.000 0.933 CB 1.063 18 residues pruned to eliminate duplicates Z: 19 20.184 1.804 1.042 0.867 0.889 0.500 CB 1.063 20 residues pruned to eliminate duplicates Z: 6 2.779 1.678 0.265 0.291 1.000 0.800 CB 0.740 Z: 16 20.931 1.781 1.008 0.877 0.867 0.400 CB 1.266 16 residues pruned to eliminate duplicates Z: 6 2.430 1.634 0.360 0.583 1.000 0.600 CB 0.451 Z: 20 28.208 1.833 0.687 0.907 1.000 0.789 CB 1.487 20 residues pruned to eliminate duplicates Z: 21 21.679 1.858 0.662 0.895 0.950 0.700 CB 1.184 21 residues pruned to eliminate duplicates Z: 8 12.809 1.671 0.709 0.839 0.857 0.429 CB 1.476 Z: 11 12.135 1.815 0.668 0.843 0.900 0.800 CB 1.049 11 residues pruned to eliminate duplicates Z: 21 20.796 1.825 0.229 0.915 1.000 0.800 CB 1.465 21 residues pruned to eliminate duplicates Z: 13 18.088 1.812 0.837 0.818 1.000 0.833 CB 1.190 13 residues pruned to eliminate duplicates Z: 12 9.856 1.615 0.522 0.847 0.818 0.727 CB 1.097 6 residues pruned to eliminate duplicates Z: 6 7.749 1.658 0.949 0.623 0.800 0.400 N 1.193 6 residues pruned to eliminate duplicates Z: 6 2.582 1.668 0.107 0.819 1.000 0.800 CB 0.474 Z: 12 8.130 1.710 0.375 0.448 0.818 0.636 CB 1.344 8 residues pruned to eliminate duplicates Z: 21 21.533 1.737 0.744 0.866 0.950 0.700 CB 1.224 21 residues pruned to eliminate duplicates Z: 14 17.198 1.813 0.640 0.871 0.923 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 14 9.928 1.766 0.496 0.523 0.769 0.462 CB 1.324 9 residues pruned to eliminate duplicates Z: 12 15.172 1.803 0.586 0.831 0.909 0.818 CB 1.322 12 residues pruned to eliminate duplicates Z: 22 21.282 1.731 0.819 0.904 1.000 0.857 CB 1.051 22 residues pruned to eliminate duplicates Z: 12 4.114 1.423 0.644 0.267 0.727 0.273 CB 0.951 12 residues pruned to eliminate duplicates Z: 6 5.919 1.728 0.506 0.620 1.000 0.800 CB 0.909 Z: 7 6.088 1.512 0.309 0.812 1.000 0.500 CA 0.957 7 residues pruned to eliminate duplicates Z: 11 7.346 1.694 0.562 0.414 0.800 0.300 CB 1.201 11 residues pruned to eliminate duplicates Z: 7 5.217 1.529 0.162 0.758 0.833 0.500 CA 1.143 7 residues pruned to eliminate duplicates Z: 7 3.773 1.473 0.842 0.247 0.667 0.500 CB 1.140 Z: 22 20.875 1.906 0.703 0.846 0.905 0.619 CB 1.153 22 residues pruned to eliminate duplicates Z: 21 24.997 1.793 0.427 0.903 1.000 0.800 CB 1.557 21 residues pruned to eliminate duplicates Z: 15 25.902 1.695 0.994 0.877 1.000 0.643 N 1.488 15 residues pruned to eliminate duplicates Z: 11 11.750 1.783 0.889 0.884 1.000 0.900 CB 0.797 11 residues pruned to eliminate duplicates Z: 20 11.162 1.694 0.451 0.626 0.842 0.579 CB 1.098 20 residues pruned to eliminate duplicates Z: 11 10.356 1.645 0.276 0.830 0.900 0.700 CB 1.303 11 residues pruned to eliminate duplicates Z: 13 11.803 1.726 0.641 0.797 0.917 0.583 CB 1.011 12 residues pruned to eliminate duplicates Z: 13 15.254 1.824 0.518 0.850 0.833 0.750 CB 1.414 13 residues pruned to eliminate duplicates Z: 16 4.647 1.451 0.483 0.417 0.600 0.400 CB 1.013 16 residues pruned to eliminate duplicates Z: 16 19.375 1.758 1.116 0.815 0.933 0.600 CB 1.096 16 residues pruned to eliminate duplicates Z: 7 2.973 1.729 0.216 0.848 0.833 0.833 CB 0.514 6 residues pruned to eliminate duplicates Z: 18 15.570 1.848 0.617 0.856 0.941 0.647 CB 0.990 20 residues pruned to eliminate duplicates Z: 13 19.877 1.817 0.891 0.775 0.917 0.583 CB 1.429 12 residues pruned to eliminate duplicates Z: 15 24.538 1.851 0.729 0.868 1.000 0.786 CB 1.499 15 residues pruned to eliminate duplicates 7 0.859 1.338 -0.333 0.298 0.667 0.333 CB 0.739 ? Z: 9 7.872 1.692 0.314 0.805 0.875 0.625 CB 1.096 9 residues pruned to eliminate duplicates Z: 20 22.342 1.866 0.779 0.918 1.000 0.737 CB 1.088 25 residues pruned to eliminate duplicates Z: 18 18.068 1.750 1.164 0.839 0.882 0.471 CB 0.979 18 residues pruned to eliminate duplicates Z: 20 15.367 1.891 0.468 0.739 0.895 0.684 CB 1.146 16 residues pruned to eliminate duplicates Z: 14 24.933 1.799 0.926 0.843 1.000 0.615 CB 1.487 14 residues pruned to eliminate duplicates Z: 6 2.252 1.373 0.404 0.792 1.000 1.000 CB 0.404 Z: 8 2.860 1.652 0.807 0.820 0.857 0.714 CB 0.320 Z: 17 23.031 1.804 0.856 0.892 0.938 0.688 CB 1.318 17 residues pruned to eliminate duplicates Z: 6 2.893 1.399 0.896 0.389 0.600 0.400 CB 0.914 Z: 6 2.099 1.317 0.346 0.296 0.800 0.400 CB 0.831 Z: 12 13.205 1.773 0.524 0.862 0.909 0.727 CB 1.190 13 residues pruned to eliminate duplicates Z: 8 5.392 1.435 0.694 0.812 0.857 0.714 CB 0.745 Z: 12 12.705 1.837 0.164 0.930 1.000 1.000 O 1.253 12 residues pruned to eliminate duplicates Z: 22 20.616 1.800 0.948 0.917 0.905 0.619 CB 1.001 22 residues pruned to eliminate duplicates Z: 16 18.752 1.831 0.964 0.907 0.933 0.667 CB 1.026 16 residues pruned to eliminate duplicates Z: 6 3.507 1.575 0.123 0.412 1.000 1.000 CB 0.972 Z: 15 10.288 1.668 0.387 0.784 0.786 0.571 CB 1.178 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 14.094 2.109 0.659 0.784 0.833 0.667 CB 1.537 6 residues pruned to eliminate duplicates Z: 7 12.009 2.057 0.379 0.851 1.000 0.833 CB 1.280 6 residues pruned to eliminate duplicates Z: 9 15.869 2.023 0.452 0.831 1.000 0.750 CB 1.434 9 residues pruned to eliminate duplicates Z: 32 15.482 1.872 0.282 0.626 0.806 0.516 CB 1.275 31 residues pruned to eliminate duplicates Z: 10 11.958 1.870 0.350 0.791 1.000 0.667 CB 1.222 10 residues pruned to eliminate duplicates Z: 17 17.608 1.893 0.485 0.766 0.812 0.375 CB 1.523 17 residues pruned to eliminate duplicates Z: 16 17.068 1.928 0.462 0.813 0.867 0.667 CB 1.374 16 residues pruned to eliminate duplicates Z: 18 16.917 1.880 0.468 0.797 0.941 0.882 CB 1.217 18 residues pruned to eliminate duplicates Z: 8 15.966 1.836 0.664 0.726 1.000 0.571 CB 1.610 Z: 15 18.541 1.923 0.357 0.901 1.000 0.857 CB 1.356 23 residues pruned to eliminate duplicates Z: 20 10.616 1.702 0.548 0.567 0.737 0.684 CB 1.176 15 residues pruned to eliminate duplicates Z: 15 19.712 1.948 0.461 0.850 1.000 0.857 CB 1.370 15 residues pruned to eliminate duplicates Z: 26 16.126 1.769 0.629 0.569 0.840 0.600 CB 1.247 24 residues pruned to eliminate duplicates Z: 17 20.110 1.954 0.483 0.850 1.000 0.875 CB 1.285 17 residues pruned to eliminate duplicates Z: 40 18.372 1.826 0.392 0.704 0.897 0.692 CB 1.071 40 residues pruned to eliminate duplicates Z: 13 10.325 1.898 0.213 0.716 0.917 0.667 CB 1.161 13 residues pruned to eliminate duplicates Z: 13 13.413 1.900 0.479 0.747 0.833 0.667 CB 1.326 13 residues pruned to eliminate duplicates Z: 15 13.290 1.805 0.694 0.627 0.857 0.643 CB 1.202 15 residues pruned to eliminate duplicates Z: 16 13.251 1.821 0.537 0.641 0.800 0.733 CB 1.340 16 residues pruned to eliminate duplicates Z: 20 14.292 1.827 0.620 0.521 0.842 0.684 CB 1.289 14 residues pruned to eliminate duplicates Z: 13 17.725 1.982 0.714 0.766 1.000 0.583 CB 1.190 13 residues pruned to eliminate duplicates Z: 18 10.687 1.721 0.607 0.551 0.765 0.588 CB 1.166 18 residues pruned to eliminate duplicates Z: 21 12.214 1.825 0.336 0.500 0.850 0.550 CB 1.319 21 residues pruned to eliminate duplicates Z: 11 18.399 2.007 0.554 0.906 1.000 0.900 CB 1.326 11 residues pruned to eliminate duplicates Z: 20 12.401 1.937 0.263 0.677 0.895 0.579 CB 1.105 20 residues pruned to eliminate duplicates Z: 27 16.261 1.899 0.500 0.672 0.846 0.654 CB 1.128 29 residues pruned to eliminate duplicates Z: 13 14.602 1.959 0.321 0.885 0.917 0.750 CB 1.282 13 residues pruned to eliminate duplicates Z: 25 13.331 1.813 0.462 0.620 0.875 0.375 CB 1.048 25 residues pruned to eliminate duplicates Z: 30 13.202 1.808 0.440 0.647 0.828 0.483 CB 0.992 30 residues pruned to eliminate duplicates Z: 14 14.260 1.789 0.481 0.784 0.923 0.692 CB 1.259 14 residues pruned to eliminate duplicates Z: 18 12.703 1.893 0.343 0.750 0.941 0.706 CB 1.030 18 residues pruned to eliminate duplicates Z: 17 11.123 1.894 0.347 0.778 0.938 0.562 CB 0.910 17 residues pruned to eliminate duplicates Z: 28 19.559 1.908 0.419 0.681 0.926 0.741 CB 1.271 28 residues pruned to eliminate duplicates Z: 18 15.395 1.887 0.430 0.759 0.882 0.529 CB 1.246 18 residues pruned to eliminate duplicates Z: 19 14.459 1.890 0.409 0.694 0.944 0.611 CB 1.135 19 residues pruned to eliminate duplicates Z: 20 16.503 1.883 0.662 0.709 0.895 0.632 CB 1.118 20 residues pruned to eliminate duplicates Z: 31 16.898 1.868 0.381 0.669 0.933 0.633 CB 1.096 31 residues pruned to eliminate duplicates Z: 17 16.973 1.882 0.300 0.860 1.000 0.750 CB 1.274 17 residues pruned to eliminate duplicates Z: 12 10.177 1.753 0.189 0.737 1.000 0.727 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 8.602 1.567 0.489 0.508 0.889 0.556 CA 1.372 10 residues pruned to eliminate duplicates Z: 28 24.558 1.755 0.793 0.712 0.889 0.704 CB 1.394 32 residues pruned to eliminate duplicates Z: 19 24.091 1.745 0.694 0.874 1.000 0.611 CB 1.398 19 residues pruned to eliminate duplicates Z: 34 26.440 1.788 0.655 0.750 0.909 0.576 CB 1.369 31 residues pruned to eliminate duplicates Z: 20 27.152 1.843 0.825 0.890 1.000 0.684 CB 1.332 20 residues pruned to eliminate duplicates Z: 33 27.680 1.796 0.616 0.784 0.906 0.656 CB 1.449 34 residues pruned to eliminate duplicates Z: 21 28.531 1.844 0.712 0.895 1.000 0.750 CB 1.449 21 residues pruned to eliminate duplicates Z: 33 31.228 1.841 0.651 0.779 0.969 0.719 CB 1.466 32 residues pruned to eliminate duplicates Z: 19 30.318 1.859 0.870 0.912 1.000 0.833 CB 1.456 19 residues pruned to eliminate duplicates Z: 22 27.763 1.808 0.747 0.898 1.000 0.810 CB 1.372 22 residues pruned to eliminate duplicates Z: 19 23.155 1.791 0.792 0.875 0.944 0.722 CB 1.309 19 residues pruned to eliminate duplicates Z: 21 27.189 1.795 0.842 0.877 0.950 0.600 N 1.407 21 residues pruned to eliminate duplicates Z: 20 23.869 1.833 0.751 0.856 0.895 0.684 N 1.406 20 residues pruned to eliminate duplicates Z: 19 27.527 1.865 0.723 0.841 1.000 0.611 CB 1.507 19 residues pruned to eliminate duplicates Z: 33 32.427 1.838 0.799 0.808 0.938 0.719 CB 1.413 33 residues pruned to eliminate duplicates Z: 13 15.228 1.750 0.627 0.701 0.917 0.667 N 1.402 13 residues pruned to eliminate duplicates Z: 36 25.820 1.761 0.659 0.715 0.914 0.629 CB 1.344 35 residues pruned to eliminate duplicates Z: 17 25.056 1.885 0.692 0.889 0.938 0.750 N 1.508 17 residues pruned to eliminate duplicates Z: 15 12.851 1.789 0.693 0.654 0.857 0.714 CB 1.146 15 residues pruned to eliminate duplicates Z: 27 17.071 1.886 0.509 0.576 0.923 0.538 CB 1.185 27 residues pruned to eliminate duplicates Z: 14 21.267 1.877 0.757 0.899 1.000 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 31 24.438 1.886 0.634 0.648 0.933 0.533 CB 1.352 31 residues pruned to eliminate duplicates Z: 37 20.585 1.809 0.648 0.563 0.944 0.444 CB 1.146 37 residues pruned to eliminate duplicates Z: 15 21.736 1.856 0.962 0.704 1.000 0.571 CB 1.325 15 residues pruned to eliminate duplicates Z: 14 24.247 1.957 1.005 0.722 1.000 0.462 CB 1.403 14 residues pruned to eliminate duplicates Z: 14 20.705 1.955 0.936 0.725 0.923 0.538 CB 1.342 14 residues pruned to eliminate duplicates Z: 66 34.865 1.888 0.783 0.730 0.908 0.585 CB 1.150 71 residues pruned to eliminate duplicates Z: 13 25.301 1.867 1.024 0.827 1.000 0.833 CB 1.456 12 residues pruned to eliminate duplicates Z: 13 27.839 1.947 0.946 0.884 1.000 0.833 N 1.532 13 residues pruned to eliminate duplicates Z: 15 15.191 1.771 0.643 0.666 1.000 0.786 CB 1.197 15 residues pruned to eliminate duplicates Z: 16 12.252 1.716 0.534 0.656 0.933 0.533 CB 1.114 16 residues pruned to eliminate duplicates Z: 35 17.018 1.613 0.631 0.627 0.882 0.618 CB 1.116 27 residues pruned to eliminate duplicates Z: 21 20.154 1.793 0.699 0.857 1.000 0.800 CB 1.090 21 residues pruned to eliminate duplicates Z: 30 23.012 1.754 0.684 0.789 0.966 0.655 CB 1.163 30 residues pruned to eliminate duplicates Z: 24 18.495 1.672 0.728 0.690 0.957 0.522 CB 1.172 24 residues pruned to eliminate duplicates Z: 28 16.503 1.679 0.722 0.695 0.926 0.630 CB 0.994 28 residues pruned to eliminate duplicates Z: 26 22.125 1.777 0.785 0.787 0.960 0.720 CB 1.129 26 residues pruned to eliminate duplicates Z: 27 25.945 1.780 0.928 0.769 1.000 0.615 CB 1.169 27 residues pruned to eliminate duplicates Z: 29 23.897 1.771 0.840 0.810 0.893 0.786 CB 1.185 29 residues pruned to eliminate duplicates Z: 15 15.666 1.798 0.697 0.682 1.000 0.786 CB 1.161 15 residues pruned to eliminate duplicates Z: 15 13.848 1.786 0.969 0.715 0.857 0.643 CB 1.011 15 residues pruned to eliminate duplicates Z: 16 18.241 1.831 0.984 0.813 0.867 0.733 CB 1.140 16 residues pruned to eliminate duplicates Z: 21 24.148 1.713 1.126 0.872 1.000 0.650 CB 1.081 21 residues pruned to eliminate duplicates Z: 12 15.188 1.683 0.990 0.887 1.000 0.818 CB 0.986 11 residues pruned to eliminate duplicates Z: 21 21.999 1.802 1.039 0.925 0.950 0.600 CB 0.989 21 residues pruned to eliminate duplicates Z: 29 17.718 1.734 0.883 0.589 0.857 0.571 CB 1.098 29 residues pruned to eliminate duplicates Z: 30 24.652 1.799 0.857 0.783 0.931 0.655 CB 1.148 30 residues pruned to eliminate duplicates Z: 32 22.926 1.752 0.766 0.794 1.000 0.710 CB 1.028 32 residues pruned to eliminate duplicates Z: 15 14.273 1.836 0.216 0.817 0.929 0.714 CB 1.398 15 residues pruned to eliminate duplicates Z: 16 18.074 1.875 0.452 0.781 1.000 0.800 CB 1.338 16 residues pruned to eliminate duplicates Z: 13 15.764 1.895 0.268 0.915 0.917 0.833 O 1.461 13 residues pruned to eliminate duplicates Z: 13 20.269 1.960 0.457 0.838 1.000 1.000 O 1.530 13 residues pruned to eliminate duplicates Z: 16 15.318 1.817 0.561 0.619 0.867 0.733 O 1.437 16 residues pruned to eliminate duplicates Z: 16 16.499 1.841 0.395 0.741 0.933 0.800 CB 1.433 16 residues pruned to eliminate duplicates Z: 17 18.971 1.860 0.492 0.703 0.938 0.625 O 1.514 16 residues pruned to eliminate duplicates Z: 15 17.654 1.734 0.655 0.844 0.929 0.929 CB 1.318 15 residues pruned to eliminate duplicates Z: 14 19.508 1.884 0.737 0.773 0.923 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 16 23.174 1.914 0.800 0.715 1.000 0.467 CB 1.430 35 residues pruned to eliminate duplicates Z: 14 19.634 1.846 0.754 0.900 0.923 0.769 CB 1.301 15 residues pruned to eliminate duplicates Z: 14 21.149 1.889 0.436 0.885 1.000 0.923 CB 1.561 14 residues pruned to eliminate duplicates Z: 13 18.783 1.915 0.447 0.833 0.917 0.750 CB 1.601 13 residues pruned to eliminate duplicates Z: 11 11.296 1.776 0.628 0.480 0.800 0.300 N 1.576 11 residues pruned to eliminate duplicates Z: 14 19.920 1.938 0.567 0.809 0.923 0.769 CB 1.506 12 residues pruned to eliminate duplicates Z: 15 19.980 1.811 0.683 0.880 0.857 0.714 N 1.481 15 residues pruned to eliminate duplicates Z: 13 17.620 1.945 0.924 0.684 0.750 0.667 CB 1.530 13 residues pruned to eliminate duplicates Z: 13 16.720 1.890 0.899 0.779 0.833 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 13 23.237 1.949 0.850 0.782 0.917 0.583 N 1.583 13 residues pruned to eliminate duplicates Z: 13 20.477 1.943 0.882 0.760 0.833 0.750 CB 1.540 13 residues pruned to eliminate duplicates Z: 13 20.259 1.971 0.876 0.731 0.833 0.583 CB 1.542 13 residues pruned to eliminate duplicates Z: 13 20.311 1.962 0.869 0.758 0.833 0.750 CB 1.525 13 residues pruned to eliminate duplicates Z: 13 21.817 1.945 0.907 0.825 0.917 0.750 CB 1.399 14 residues pruned to eliminate duplicates Z: 13 27.570 1.918 0.930 0.900 1.000 0.833 CB 1.535 13 residues pruned to eliminate duplicates Z: 15 22.370 1.792 0.850 0.853 1.000 0.571 CB 1.333 14 residues pruned to eliminate duplicates Z: 13 18.400 1.761 0.920 0.897 1.000 0.750 CB 1.124 13 residues pruned to eliminate duplicates Z: 8 5.547 1.679 0.626 0.608 0.714 0.286 CB 0.970 8 residues pruned to eliminate duplicates Z: 7 5.641 1.642 0.556 0.676 0.667 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 5.478 1.652 0.482 0.645 0.800 0.600 N 1.092 6 residues pruned to eliminate duplicates Z: 13 7.549 1.616 0.397 0.553 0.917 0.500 CB 1.000 13 residues pruned to eliminate duplicates Z: 18 7.277 1.565 0.369 0.457 0.706 0.471 CB 1.220 18 residues pruned to eliminate duplicates Z: 25 9.965 1.614 0.332 0.453 0.875 0.458 CB 1.135 25 residues pruned to eliminate duplicates Z: 17 10.226 1.663 0.637 0.547 0.875 0.312 CB 1.026 17 residues pruned to eliminate duplicates Z: 21 15.484 1.756 0.690 0.681 0.900 0.650 CB 1.098 21 residues pruned to eliminate duplicates Z: 10 11.918 1.788 0.585 0.756 0.889 0.444 CB 1.255 10 residues pruned to eliminate duplicates Z: 10 17.326 1.752 0.907 0.727 1.000 0.444 CA 1.409 10 residues pruned to eliminate duplicates Z: 23 18.180 1.812 0.804 0.689 0.818 0.455 CB 1.219 24 residues pruned to eliminate duplicates Z: 9 14.155 1.701 0.915 0.785 0.875 0.625 N 1.365 9 residues pruned to eliminate duplicates Z: 24 23.305 1.892 0.853 0.703 0.870 0.696 CB 1.325 23 residues pruned to eliminate duplicates Z: 11 16.976 1.860 0.735 0.851 0.900 0.400 CB 1.368 11 residues pruned to eliminate duplicates Z: 14 18.970 1.811 0.768 0.862 0.923 0.692 CB 1.307 13 residues pruned to eliminate duplicates Z: 11 18.683 1.903 0.679 0.799 1.000 0.400 CB 1.424 12 residues pruned to eliminate duplicates Z: 12 18.696 1.824 0.754 0.844 1.000 0.455 CB 1.311 12 residues pruned to eliminate duplicates Z: 11 21.328 1.910 0.771 0.866 1.000 0.500 CB 1.460 11 residues pruned to eliminate duplicates Z: 6 5.473 1.771 0.671 0.390 1.000 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 23 17.898 1.838 0.751 0.632 0.909 0.455 CB 1.152 23 residues pruned to eliminate duplicates Z: 11 13.115 1.884 0.565 0.752 0.900 0.800 CB 1.248 11 residues pruned to eliminate duplicates Z: 24 21.219 1.825 0.642 0.645 0.957 0.652 CB 1.348 24 residues pruned to eliminate duplicates Z: 24 24.372 1.887 0.822 0.679 0.913 0.522 CB 1.373 24 residues pruned to eliminate duplicates Z: 9 16.463 1.977 0.761 0.820 0.875 0.375 CB 1.447 9 residues pruned to eliminate duplicates Z: 21 18.763 1.825 0.922 0.560 0.800 0.550 CB 1.410 21 residues pruned to eliminate duplicates Z: 28 19.071 1.827 0.637 0.661 0.889 0.407 CB 1.188 28 residues pruned to eliminate duplicates Z: 27 23.188 1.899 0.717 0.720 0.885 0.385 CB 1.292 27 residues pruned to eliminate duplicates Z: 24 23.123 1.922 0.640 0.776 0.913 0.783 CB 1.313 24 residues pruned to eliminate duplicates Z: 21 20.261 1.874 0.594 0.937 0.950 0.700 CB 1.111 21 residues pruned to eliminate duplicates Z: 29 23.985 1.845 0.859 0.708 0.893 0.607 CB 1.225 29 residues pruned to eliminate duplicates Z: 35 23.786 1.846 0.650 0.785 0.912 0.500 CB 1.143 35 residues pruned to eliminate duplicates Z: 32 26.901 1.887 0.795 0.818 0.935 0.581 CB 1.157 32 residues pruned to eliminate duplicates Z: 29 19.044 1.841 0.661 0.745 0.857 0.536 CB 1.103 29 residues pruned to eliminate duplicates Z: 31 20.993 1.868 0.908 0.737 0.833 0.400 CB 1.043 31 residues pruned to eliminate duplicates Z: 9 9.910 1.741 0.501 0.684 1.000 0.750 CB 1.133 9 residues pruned to eliminate duplicates Z: 22 20.880 1.885 0.678 0.803 0.905 0.524 CB 1.222 22 residues pruned to eliminate duplicates Z: 10 10.336 1.664 0.435 0.739 0.889 0.556 CB 1.310 10 residues pruned to eliminate duplicates Z: 11 10.979 1.782 0.698 0.699 0.900 0.700 CB 1.064 11 residues pruned to eliminate duplicates Z: 11 11.686 1.814 0.891 0.816 0.900 0.700 CB 0.909 11 residues pruned to eliminate duplicates Z: 35 22.629 1.855 0.966 0.758 0.853 0.676 CB 0.992 35 residues pruned to eliminate duplicates Z: 32 26.900 1.891 0.979 0.829 0.935 0.645 CB 1.039 32 residues pruned to eliminate duplicates Z: 11 8.600 1.611 0.488 0.649 1.000 0.400 CB 0.987 11 residues pruned to eliminate duplicates Z: 17 6.961 1.491 0.472 0.536 0.812 0.312 CB 0.943 26 residues pruned to eliminate duplicates Z: 23 10.705 1.537 0.645 0.521 0.773 0.455 CB 1.144 14 residues pruned to eliminate duplicates Z: 7 9.374 1.701 1.052 0.868 0.833 0.833 CB 0.962 7 residues pruned to eliminate duplicates Z: 12 8.764 1.576 0.530 0.606 0.909 0.545 CB 1.089 12 residues pruned to eliminate duplicates Z: 10 9.420 1.477 0.668 0.794 0.889 0.778 O 1.108 10 residues pruned to eliminate duplicates Z: 10 8.015 1.690 0.524 0.590 0.778 0.667 CB 1.224 10 residues pruned to eliminate duplicates Z: 11 5.775 1.657 0.424 0.581 0.700 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 7 6.946 1.802 0.488 0.626 0.833 0.500 CB 1.127 8 residues pruned to eliminate duplicates Z: 12 13.874 1.659 0.682 0.813 1.000 0.727 CB 1.142 10 residues pruned to eliminate duplicates Z: 10 14.203 1.689 0.799 0.861 1.000 0.889 CB 1.145 10 residues pruned to eliminate duplicates Z: 15 6.482 1.612 0.395 0.589 0.857 0.429 CB 0.825 15 residues pruned to eliminate duplicates Z: 10 11.474 1.659 0.799 0.718 0.889 0.667 CB 1.183 10 residues pruned to eliminate duplicates Z: 11 7.528 1.604 0.558 0.735 0.700 0.600 CB 1.102 11 residues pruned to eliminate duplicates Z: 20 9.850 1.679 0.275 0.697 0.947 0.737 CB 0.930 20 residues pruned to eliminate duplicates 6 1.024 1.600 0.606 0.297 0.400 0.400 CB 0.559 ? Z: 13 11.225 1.725 0.564 0.634 0.917 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 13 10.861 1.768 0.494 0.651 0.917 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 14 9.936 1.567 0.516 0.682 0.923 0.692 CB 1.063 14 residues pruned to eliminate duplicates Z: 10 15.477 1.825 0.550 0.891 1.000 0.889 CB 1.311 10 residues pruned to eliminate duplicates Z: 15 10.402 1.640 0.632 0.624 0.857 0.571 CB 1.078 15 residues pruned to eliminate duplicates Z: 19 10.234 1.712 0.467 0.533 0.833 0.722 CB 1.116 19 residues pruned to eliminate duplicates Z: 15 10.331 1.689 0.458 0.569 0.857 0.643 CB 1.223 15 residues pruned to eliminate duplicates Z: 12 13.488 1.702 0.654 0.861 0.909 0.636 CB 1.168 12 residues pruned to eliminate duplicates Z: 15 14.628 1.709 0.311 0.801 1.000 0.857 CB 1.340 21 residues pruned to eliminate duplicates Z: 13 11.022 1.704 0.332 0.615 1.000 0.833 CB 1.258 13 residues pruned to eliminate duplicates Z: 11 7.892 1.823 0.348 0.606 0.800 0.600 CB 1.148 11 residues pruned to eliminate duplicates Z: 14 11.855 1.837 0.339 0.677 0.923 0.692 CB 1.229 14 residues pruned to eliminate duplicates Z: 10 8.363 1.828 0.354 0.593 0.889 0.667 CB 1.159 10 residues pruned to eliminate duplicates Z: 14 13.182 1.783 0.546 0.816 0.846 0.846 CB 1.191 12 residues pruned to eliminate duplicates Z: 15 17.221 1.744 0.475 0.855 1.000 0.714 CB 1.321 15 residues pruned to eliminate duplicates Z: 13 10.272 1.822 0.341 0.840 0.750 0.583 CB 1.208 13 residues pruned to eliminate duplicates Z: 14 12.617 1.778 0.362 0.787 0.923 0.615 CB 1.216 14 residues pruned to eliminate duplicates Z: 15 9.286 1.798 0.372 0.672 0.857 0.571 CB 1.001 15 residues pruned to eliminate duplicates Z: 14 13.392 1.839 0.430 0.725 0.923 0.769 CB 1.249 14 residues pruned to eliminate duplicates Z: 14 13.542 1.800 0.592 0.786 0.923 0.538 CB 1.104 14 residues pruned to eliminate duplicates Z: 11 10.809 1.855 0.766 0.517 1.000 0.600 CB 1.026 11 residues pruned to eliminate duplicates Z: 22 11.052 1.808 0.409 0.542 0.810 0.524 CB 1.123 11 residues pruned to eliminate duplicates Z: 14 13.549 1.753 0.523 0.774 0.923 0.769 CB 1.197 14 residues pruned to eliminate duplicates Z: 16 7.326 1.813 0.407 0.516 0.800 0.467 CB 0.913 16 residues pruned to eliminate duplicates Z: 16 12.115 1.790 0.513 0.613 0.933 0.733 CB 1.112 16 residues pruned to eliminate duplicates Z: 20 8.702 1.776 0.545 0.490 0.684 0.579 CB 1.074 20 residues pruned to eliminate duplicates Z: 24 17.252 1.823 0.609 0.651 0.957 0.696 CB 1.114 24 residues pruned to eliminate duplicates Z: 12 12.629 1.811 0.453 0.727 1.000 0.727 CB 1.179 12 residues pruned to eliminate duplicates Z: 19 12.160 1.782 0.439 0.613 0.778 0.611 CB 1.291 19 residues pruned to eliminate duplicates Z: 14 10.642 1.821 0.350 0.679 0.846 0.692 CB 1.204 14 residues pruned to eliminate duplicates Z: 16 10.103 1.730 0.407 0.629 0.800 0.467 CB 1.187 16 residues pruned to eliminate duplicates Z: 22 10.238 1.768 0.585 0.443 0.857 0.476 CB 0.986 22 residues pruned to eliminate duplicates Z: 6 2.828 1.547 0.209 0.614 0.600 0.600 CB 1.012 5 residues pruned to eliminate duplicates Z: 19 24.799 1.790 0.572 0.921 1.000 0.889 CB 1.462 19 residues pruned to eliminate duplicates Z: 17 14.475 1.601 0.678 0.694 0.938 0.625 CB 1.204 17 residues pruned to eliminate duplicates Z: 11 11.509 1.629 0.572 0.597 1.000 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 14 18.965 1.730 0.800 0.844 0.923 0.692 CB 1.362 14 residues pruned to eliminate duplicates Z: 13 8.191 1.583 0.451 0.572 0.833 0.500 CB 1.152 13 residues pruned to eliminate duplicates Z: 11 11.946 1.584 0.602 0.523 1.000 0.500 N 1.455 11 residues pruned to eliminate duplicates Z: 10 10.150 1.605 0.666 0.544 0.889 0.444 N 1.364 10 residues pruned to eliminate duplicates Z: 23 17.397 1.633 0.786 0.704 0.864 0.455 CB 1.224 23 residues pruned to eliminate duplicates Z: 17 24.764 1.792 0.627 0.875 1.000 0.688 O 1.544 17 residues pruned to eliminate duplicates Z: 17 19.631 1.835 0.735 0.819 0.875 0.375 CB 1.335 17 residues pruned to eliminate duplicates Z: 18 17.668 1.752 0.841 0.793 0.882 0.353 CB 1.164 18 residues pruned to eliminate duplicates Z: 10 12.241 1.781 0.901 0.679 0.889 0.667 CB 1.150 10 residues pruned to eliminate duplicates Z: 17 12.054 1.752 0.726 0.568 0.688 0.312 CB 1.357 17 residues pruned to eliminate duplicates Z: 24 19.963 1.678 0.799 0.725 0.913 0.348 CB 1.234 24 residues pruned to eliminate duplicates Z: 19 21.974 1.763 0.887 0.801 0.944 0.389 CB 1.267 19 residues pruned to eliminate duplicates Z: 10 12.227 1.805 0.788 0.586 0.889 0.444 CB 1.309 10 residues pruned to eliminate duplicates Z: 11 14.143 1.696 1.060 0.744 0.900 0.300 CB 1.144 11 residues pruned to eliminate duplicates Z: 17 24.355 1.798 0.872 0.874 1.000 0.625 N 1.316 17 residues pruned to eliminate duplicates Z: 26 15.141 1.852 0.597 0.563 0.760 0.480 CB 1.268 50 residues pruned to eliminate duplicates Z: 12 18.294 2.001 0.552 0.811 0.909 0.727 CB 1.491 Z: 12 12.803 1.963 0.523 0.837 0.818 0.818 CB 1.180 12 residues pruned to eliminate duplicates Z: 20 12.743 1.871 0.321 0.519 0.895 0.421 CB 1.297 19 residues pruned to eliminate duplicates Z: 14 16.485 1.857 0.499 0.811 1.000 0.692 CB 1.253 13 residues pruned to eliminate duplicates Z: 14 18.208 1.876 0.677 0.819 0.923 0.769 CB 1.319 14 residues pruned to eliminate duplicates Z: 14 16.307 1.889 0.622 0.760 0.846 0.615 CB 1.384 14 residues pruned to eliminate duplicates Z: 34 27.347 1.953 0.537 0.750 0.939 0.697 CB 1.351 48 residues pruned to eliminate duplicates Z: 26 17.440 1.883 0.469 0.619 0.880 0.600 CB 1.280 26 residues pruned to eliminate duplicates Z: 25 16.112 1.881 0.506 0.531 0.833 0.750 CB 1.351 25 residues pruned to eliminate duplicates Z: 15 14.187 1.946 0.425 0.704 0.857 0.714 CB 1.326 Z: 14 15.478 1.769 0.294 0.900 1.000 1.000 CB 1.339 14 residues pruned to eliminate duplicates Z: 12 18.804 1.900 0.457 0.902 1.000 0.909 CB 1.461 12 residues pruned to eliminate duplicates Z: 13 16.868 1.848 0.358 0.896 1.000 0.917 CB 1.390 13 residues pruned to eliminate duplicates Z: 11 14.525 1.762 0.430 0.844 1.000 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 11 14.105 1.895 0.357 0.862 0.900 0.800 CB 1.414 11 residues pruned to eliminate duplicates Z: 12 17.998 1.896 0.477 0.889 0.909 0.909 CB 1.535 12 residues pruned to eliminate duplicates Z: 13 16.654 1.812 0.533 0.819 0.917 0.917 CB 1.432 13 residues pruned to eliminate duplicates Z: 11 18.594 1.943 0.521 0.926 1.000 1.000 CB 1.395 11 residues pruned to eliminate duplicates Z: 11 13.294 1.892 0.684 0.820 0.800 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 12 18.666 1.877 0.759 0.865 0.909 0.636 CB 1.374 12 residues pruned to eliminate duplicates Z: 12 8.707 1.711 0.513 0.838 0.909 0.636 CB 0.834 12 residues pruned to eliminate duplicates Z: 14 9.917 1.793 0.502 0.641 0.846 0.538 CB 1.058 14 residues pruned to eliminate duplicates Z: 25 16.808 1.868 0.450 0.567 0.958 0.500 CB 1.238 25 residues pruned to eliminate duplicates Z: 60 26.500 1.832 0.693 0.663 0.881 0.458 CB 1.085 60 residues pruned to eliminate duplicates Z: 60 25.554 1.815 0.612 0.644 0.898 0.627 CB 1.107 60 residues pruned to eliminate duplicates Z: 35 18.405 1.794 0.483 0.566 0.941 0.559 CB 1.182 35 residues pruned to eliminate duplicates Z: 14 11.786 1.771 0.454 0.720 1.000 0.692 CB 1.041 14 residues pruned to eliminate duplicates Z: 62 27.802 1.837 0.673 0.698 0.885 0.574 CB 1.093 62 residues pruned to eliminate duplicates Z: 56 22.964 1.804 0.647 0.625 0.836 0.473 CB 1.108 56 residues pruned to eliminate duplicates Z: 32 19.539 1.870 0.530 0.603 0.935 0.516 CB 1.189 32 residues pruned to eliminate duplicates Z: 24 16.270 1.812 0.558 0.506 0.957 0.304 CB 1.249 24 residues pruned to eliminate duplicates Z: 52 27.265 1.879 0.590 0.673 0.961 0.569 CB 1.133 52 residues pruned to eliminate duplicates Z: 39 18.571 1.793 0.454 0.533 0.921 0.553 CB 1.214 39 residues pruned to eliminate duplicates Z: 35 16.952 1.837 0.461 0.531 0.882 0.500 CB 1.191 35 residues pruned to eliminate duplicates Z: 32 21.956 1.886 0.522 0.593 0.935 0.645 CB 1.344 32 residues pruned to eliminate duplicates 316 residues left after pruning, divided into chains as follows: A: 8 B: 15 C: 15 D: 68 E: 29 F: 12 G: 35 H: 15 I: 21 J: 7 K: 59 L: 32 CC for partial structure against native data = 35.80 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.496, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.696, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.728, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.733, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.737, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.739, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.741, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.742, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1388 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 20.432 1.795 0.375 0.852 0.929 0.786 CB 1.246 B: 12 25.415 2.040 0.758 0.926 1.000 1.000 CB 1.499 C: 8 15.789 1.958 0.416 0.840 1.000 0.571 CB 1.606 7 residues pruned to eliminate duplicates D: 19 27.885 1.873 0.726 0.867 1.000 0.667 CB 1.488 E: 21 23.217 1.786 0.780 0.897 1.000 0.650 CB 1.168 F: 11 17.342 1.839 0.978 0.850 1.000 0.700 CB 1.116 G: 19 16.675 1.768 0.474 0.919 0.944 0.944 CB 1.126 19 residues pruned to eliminate duplicates H: 9 16.337 1.821 0.699 0.880 1.000 1.000 CB 1.354 9 residues pruned to eliminate duplicates I: 9 21.400 2.020 0.747 0.871 1.000 0.375 CB 1.564 11 residues pruned to eliminate duplicates J: 11 15.370 1.824 0.666 0.861 1.000 0.900 CB 1.176 11 residues pruned to eliminate duplicates K: 13 19.506 1.891 0.710 0.896 0.917 0.833 CB 1.360 13 residues pruned to eliminate duplicates L: 14 26.704 1.863 0.766 0.914 1.000 0.923 CB 1.593 M: 13 27.739 1.944 1.083 0.909 1.000 0.750 CB 1.403 12 residues pruned to eliminate duplicates N: 11 11.930 1.509 0.689 0.751 1.000 0.600 CB 1.183 O: 14 13.842 1.703 0.422 0.808 1.000 0.615 N 1.212 P: 15 22.833 1.822 0.673 0.859 1.000 0.643 N 1.474 15 residues pruned to eliminate duplicates Q: 14 19.155 1.831 0.647 0.872 0.923 0.769 CB 1.391 R: 12 19.498 2.012 0.618 0.818 1.000 0.727 CB 1.370 S: 23 24.204 1.806 0.933 0.910 0.909 0.727 CB 1.153 11 residues pruned to eliminate duplicates T: 10 11.344 1.674 0.396 0.749 1.000 0.667 CB 1.295 10 residues pruned to eliminate duplicates U: 14 11.355 1.669 0.542 0.756 0.769 0.615 CB 1.266 14 residues pruned to eliminate duplicates V: 16 14.181 1.683 0.419 0.888 1.000 0.800 CB 1.105 W: 20 20.880 1.830 0.481 0.900 1.000 0.789 CB 1.263 14 residues pruned to eliminate duplicates X: 23 20.154 1.811 0.788 0.910 0.955 0.500 CB 0.986 23 residues pruned to eliminate duplicates Y: 21 28.639 1.848 0.699 0.905 0.950 0.650 N 1.528 19 residues pruned to eliminate duplicates Z: 6 8.915 2.092 -0.078 0.789 1.000 0.800 CB 1.603 6 residues pruned to eliminate duplicates Z: 14 25.603 1.892 0.738 0.894 1.000 0.846 CB 1.550 14 residues pruned to eliminate duplicates Z: 13 21.346 1.926 0.756 0.867 0.917 0.917 CB 1.453 13 residues pruned to eliminate duplicates Z: 7 11.553 2.112 0.345 0.760 0.833 0.833 CB 1.581 7 residues pruned to eliminate duplicates Z: 12 22.040 1.976 0.598 0.898 1.000 0.909 CB 1.506 12 residues pruned to eliminate duplicates Z: 13 14.034 1.820 0.826 0.828 1.000 0.417 CB 0.918 13 residues pruned to eliminate duplicates Z: 13 15.973 1.952 0.548 0.746 0.917 0.750 CB 1.336 13 residues pruned to eliminate duplicates Z: 17 28.138 1.866 0.737 0.883 1.000 0.750 N 1.570 17 residues pruned to eliminate duplicates Z: 14 16.586 1.819 0.636 0.797 0.923 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 14 20.962 1.873 0.562 0.889 1.000 0.769 CB 1.431 14 residues pruned to eliminate duplicates Z: 11 13.393 1.842 0.761 0.841 0.900 0.400 CB 1.082 13 residues pruned to eliminate duplicates Z: 12 22.807 2.025 0.698 0.902 1.000 0.909 CB 1.427 12 residues pruned to eliminate duplicates Z: 9 11.238 1.700 0.419 0.852 1.000 1.000 CB 1.218 Z: 11 11.738 1.746 0.323 0.867 1.000 0.800 CB 1.175 Z: 12 16.626 1.857 0.838 0.881 0.818 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 15 13.705 1.744 0.453 0.866 0.929 0.643 CB 1.140 Z: 10 12.184 1.881 0.257 0.845 1.000 0.889 CB 1.278 Z: 14 12.724 1.833 0.147 0.890 0.923 0.923 CB 1.307 15 residues pruned to eliminate duplicates Z: 20 25.607 1.794 0.833 0.883 1.000 0.789 CB 1.292 21 residues pruned to eliminate duplicates Z: 13 16.926 1.880 0.550 0.878 0.833 0.750 CB 1.460 13 residues pruned to eliminate duplicates Z: 14 10.857 1.623 0.433 0.807 0.923 0.923 CB 1.073 11 residues pruned to eliminate duplicates Z: 21 21.374 1.870 0.904 0.915 0.850 0.450 CB 1.116 21 residues pruned to eliminate duplicates Z: 19 20.072 1.800 0.510 0.899 1.000 0.833 CB 1.244 19 residues pruned to eliminate duplicates Z: 6 6.302 1.724 0.335 0.817 0.800 0.600 CB 1.162 6 residues pruned to eliminate duplicates Z: 19 28.565 1.890 0.608 0.916 1.000 0.833 N 1.566 19 residues pruned to eliminate duplicates Z: 11 15.285 1.718 0.733 0.885 1.000 0.900 CB 1.172 11 residues pruned to eliminate duplicates Z: 15 17.603 1.700 0.653 0.832 1.000 0.571 CB 1.257 15 residues pruned to eliminate duplicates Z: 12 20.108 2.021 0.427 0.895 1.000 0.727 CB 1.507 12 residues pruned to eliminate duplicates Z: 19 21.716 1.861 0.531 0.904 0.944 0.778 CB 1.355 19 residues pruned to eliminate duplicates Z: 23 24.318 1.746 0.793 0.888 0.955 0.682 CB 1.250 23 residues pruned to eliminate duplicates Z: 14 24.578 1.876 0.800 0.858 1.000 0.923 CB 1.487 14 residues pruned to eliminate duplicates Z: 10 12.890 1.929 0.480 0.910 0.889 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 16 12.141 1.650 0.372 0.806 0.867 0.533 CB 1.223 17 residues pruned to eliminate duplicates Z: 14 20.867 1.945 0.523 0.867 1.000 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 22 18.767 1.821 0.722 0.875 0.905 0.762 CB 1.050 22 residues pruned to eliminate duplicates Z: 6 2.972 1.714 0.115 0.467 0.600 0.600 CB 1.199 Z: 14 14.620 1.576 0.617 0.867 1.000 0.846 CB 1.165 13 residues pruned to eliminate duplicates Z: 14 18.221 1.805 0.399 0.906 1.000 1.000 CB 1.422 14 residues pruned to eliminate duplicates Z: 12 13.790 1.609 0.616 0.817 0.909 0.636 CB 1.335 11 residues pruned to eliminate duplicates Z: 13 15.342 1.827 0.690 0.871 0.833 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 12 11.975 1.790 0.342 0.833 0.909 0.909 CB 1.239 12 residues pruned to eliminate duplicates Z: 14 11.615 1.784 0.116 0.859 0.846 0.846 CB 1.406 14 residues pruned to eliminate duplicates Z: 10 10.111 1.906 0.062 0.906 1.000 0.778 CB 1.184 10 residues pruned to eliminate duplicates Z: 12 20.744 1.790 0.894 0.830 1.000 0.545 CB 1.386 11 residues pruned to eliminate duplicates Z: 12 14.213 1.829 0.492 0.812 1.000 0.636 CB 1.197 12 residues pruned to eliminate duplicates Z: 20 28.094 1.892 0.637 0.919 0.947 0.684 CB 1.548 20 residues pruned to eliminate duplicates Z: 21 24.998 1.817 0.732 0.932 1.000 0.950 CB 1.241 20 residues pruned to eliminate duplicates Z: 10 8.148 1.637 0.431 0.861 0.889 0.778 CB 0.959 Z: 8 16.035 2.125 0.631 0.876 0.857 0.857 CB 1.482 8 residues pruned to eliminate duplicates Z: 11 11.524 1.931 0.458 0.773 0.900 0.800 CB 1.130 11 residues pruned to eliminate duplicates Z: 9 8.396 1.683 0.468 0.739 0.750 0.750 CA 1.293 Z: 13 19.678 1.915 0.610 0.842 1.000 0.833 CB 1.374 12 residues pruned to eliminate duplicates Z: 15 16.773 1.676 0.682 0.791 0.929 0.714 N 1.326 Z: 25 12.866 1.706 0.429 0.655 0.833 0.625 CB 1.120 Z: 22 21.811 1.784 0.863 0.907 1.000 0.667 CB 1.018 22 residues pruned to eliminate duplicates Z: 15 17.258 1.695 0.676 0.855 0.929 0.571 N 1.291 13 residues pruned to eliminate duplicates Z: 15 16.225 1.798 0.597 0.868 1.000 0.714 CB 1.104 10 residues pruned to eliminate duplicates Z: 12 18.005 1.943 0.458 0.880 0.909 0.727 CB 1.527 13 residues pruned to eliminate duplicates Z: 22 21.665 1.879 0.632 0.940 0.952 0.810 CB 1.125 22 residues pruned to eliminate duplicates Z: 14 17.134 1.834 0.709 0.908 0.923 0.923 CB 1.167 14 residues pruned to eliminate duplicates Z: 15 14.233 1.782 0.513 0.817 1.000 0.571 CB 1.071 15 residues pruned to eliminate duplicates Z: 14 10.832 1.737 0.540 0.769 0.923 0.538 CB 0.958 14 residues pruned to eliminate duplicates Z: 7 8.765 1.750 0.282 0.793 0.833 0.500 O 1.479 6 residues pruned to eliminate duplicates Z: 15 12.404 1.681 0.224 0.867 0.929 0.714 CB 1.270 15 residues pruned to eliminate duplicates Z: 8 8.747 1.695 0.423 0.753 0.857 0.857 CA 1.277 8 residues pruned to eliminate duplicates Z: 21 17.169 1.795 0.218 0.902 1.000 0.950 CB 1.252 21 residues pruned to eliminate duplicates Z: 10 13.104 1.867 0.531 0.880 1.000 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 17 21.407 1.837 0.410 0.919 1.000 0.938 CB 1.455 17 residues pruned to eliminate duplicates Z: 13 16.529 1.769 0.575 0.846 1.000 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 17 19.540 1.912 0.563 0.837 0.938 0.562 CB 1.304 17 residues pruned to eliminate duplicates Z: 21 20.048 1.786 0.425 0.936 1.000 1.000 CB 1.226 21 residues pruned to eliminate duplicates Z: 14 12.185 1.749 0.281 0.856 0.923 0.692 CB 1.205 14 residues pruned to eliminate duplicates Z: 21 25.231 1.855 0.533 0.923 1.000 0.850 CB 1.394 21 residues pruned to eliminate duplicates Z: 15 12.657 1.664 0.376 0.848 0.929 0.786 CB 1.180 13 residues pruned to eliminate duplicates Z: 7 15.466 1.724 1.136 0.835 1.000 0.667 N 1.285 7 residues pruned to eliminate duplicates Z: 10 17.687 1.782 0.652 0.848 1.000 0.778 CB 1.486 10 residues pruned to eliminate duplicates Z: 15 18.928 1.806 0.867 0.898 0.929 0.786 CB 1.156 16 residues pruned to eliminate duplicates Z: 15 12.912 1.743 0.366 0.833 0.929 0.714 CB 1.171 15 residues pruned to eliminate duplicates Z: 22 27.890 1.844 0.579 0.916 1.000 0.952 CB 1.476 22 residues pruned to eliminate duplicates Z: 14 17.055 1.828 0.564 0.886 0.846 0.769 CB 1.411 14 residues pruned to eliminate duplicates Z: 12 9.838 1.734 0.442 0.822 0.909 0.818 CB 0.987 Z: 23 24.081 1.775 0.497 0.864 0.955 0.727 CB 1.485 23 residues pruned to eliminate duplicates Z: 15 11.851 1.768 0.158 0.872 1.000 0.857 CB 1.128 15 residues pruned to eliminate duplicates Z: 11 18.499 1.914 0.839 0.879 1.000 0.700 CB 1.206 12 residues pruned to eliminate duplicates Z: 13 13.402 1.664 0.804 0.779 1.000 0.667 CB 1.008 13 residues pruned to eliminate duplicates Z: 12 20.407 1.791 0.720 0.866 1.000 0.727 CB 1.463 11 residues pruned to eliminate duplicates Z: 11 11.503 1.790 0.498 0.801 0.900 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 15 21.387 1.796 0.766 0.753 1.000 0.786 CB 1.439 13 residues pruned to eliminate duplicates Z: 7 10.438 1.844 0.636 0.846 0.833 0.833 CB 1.259 7 residues pruned to eliminate duplicates Z: 21 20.351 1.814 0.795 0.878 0.900 0.700 CB 1.127 19 residues pruned to eliminate duplicates Z: 7 6.788 1.434 0.412 0.826 1.000 1.000 CB 1.031 7 residues pruned to eliminate duplicates Z: 12 18.801 1.951 0.790 0.761 0.909 0.727 CB 1.416 12 residues pruned to eliminate duplicates Z: 23 19.817 1.879 0.579 0.922 0.955 0.818 CB 1.049 23 residues pruned to eliminate duplicates Z: 9 14.289 1.832 0.613 0.859 0.875 0.875 CA 1.437 9 residues pruned to eliminate duplicates Z: 14 15.716 1.744 0.609 0.779 0.923 0.692 CB 1.316 14 residues pruned to eliminate duplicates Z: 9 4.726 1.669 0.572 0.820 1.000 0.875 CB 0.483 Z: 15 16.886 1.714 0.552 0.795 1.000 0.714 N 1.310 15 residues pruned to eliminate duplicates Z: 22 27.889 1.865 0.545 0.898 1.000 0.857 CB 1.511 22 residues pruned to eliminate duplicates Z: 11 11.760 1.837 0.612 0.861 1.000 0.800 CB 0.923 11 residues pruned to eliminate duplicates Z: 16 12.588 1.787 0.353 0.843 0.933 0.733 CB 1.072 16 residues pruned to eliminate duplicates Z: 10 16.072 1.764 0.503 0.849 1.000 0.889 N 1.497 10 residues pruned to eliminate duplicates Z: 17 21.608 1.860 0.566 0.897 0.938 0.750 N 1.415 17 residues pruned to eliminate duplicates Z: 18 13.486 1.738 0.419 0.662 0.941 0.706 CB 1.213 18 residues pruned to eliminate duplicates Z: 9 8.138 1.633 0.687 0.726 0.750 0.500 CA 1.136 9 residues pruned to eliminate duplicates 6 0.562 1.711 0.790 0.864 1.000 0.800 CB 0.060 ? Z: 8 13.926 2.148 0.164 0.870 1.000 1.000 CB 1.537 8 residues pruned to eliminate duplicates Z: 14 11.095 1.763 0.359 0.830 1.000 0.769 CB 0.966 14 residues pruned to eliminate duplicates Z: 12 9.418 1.620 0.391 0.870 0.909 0.818 CB 1.012 13 residues pruned to eliminate duplicates Z: 23 20.626 1.867 0.803 0.881 0.955 0.636 CB 0.992 23 residues pruned to eliminate duplicates Z: 15 15.555 1.771 0.485 0.873 0.929 0.786 CB 1.240 15 residues pruned to eliminate duplicates Z: 12 9.748 1.726 0.385 0.769 0.909 0.455 CB 1.065 12 residues pruned to eliminate duplicates Z: 14 24.326 1.918 0.612 0.893 1.000 0.692 CB 1.567 13 residues pruned to eliminate duplicates Z: 14 26.682 1.850 0.900 0.869 1.000 0.615 CB 1.538 14 residues pruned to eliminate duplicates Z: 15 12.461 1.788 0.230 0.872 1.000 0.714 CB 1.104 15 residues pruned to eliminate duplicates Z: 17 17.334 1.748 0.355 0.930 1.000 0.938 CB 1.280 17 residues pruned to eliminate duplicates Z: 15 14.258 1.821 0.306 0.864 1.000 0.786 CB 1.175 15 residues pruned to eliminate duplicates Z: 9 2.614 1.736 0.043 0.313 0.750 0.625 CB 0.837 Z: 15 9.179 1.638 0.106 0.853 1.000 0.643 CB 1.001 15 residues pruned to eliminate duplicates Z: 24 16.260 1.795 0.532 0.618 0.783 0.522 N 1.409 25 residues pruned to eliminate duplicates Z: 17 19.787 1.815 0.451 0.891 1.000 0.875 CB 1.350 17 residues pruned to eliminate duplicates Z: 6 2.682 1.701 -0.400 0.822 1.000 1.000 CB 0.888 6 residues pruned to eliminate duplicates Z: 14 11.884 1.635 0.634 0.789 0.923 0.769 CB 1.037 14 residues pruned to eliminate duplicates Z: 13 17.149 1.901 0.573 0.855 0.917 0.833 CB 1.333 13 residues pruned to eliminate duplicates Z: 13 10.667 1.722 0.244 0.813 0.917 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 9 10.751 1.719 0.771 0.719 1.000 0.875 CB 1.024 9 residues pruned to eliminate duplicates Z: 13 6.673 1.605 0.375 0.784 1.000 0.917 CB 0.680 Z: 8 2.588 1.415 0.405 0.350 0.714 0.571 CB 0.811 Z: 12 13.733 1.802 0.535 0.887 0.909 0.545 CB 1.188 12 residues pruned to eliminate duplicates Z: 14 12.456 1.785 0.326 0.867 0.923 0.692 CB 1.157 14 residues pruned to eliminate duplicates Z: 8 2.332 1.453 0.530 0.344 0.714 0.571 CB 0.658 Z: 13 8.704 1.622 0.644 0.474 0.750 0.417 N 1.290 13 residues pruned to eliminate duplicates Z: 10 10.142 1.493 0.500 0.844 1.000 0.778 CB 1.123 10 residues pruned to eliminate duplicates Z: 14 14.006 1.650 0.436 0.846 0.923 0.923 CB 1.319 14 residues pruned to eliminate duplicates Z: 10 5.607 1.828 0.290 0.808 1.000 0.778 CB 0.606 Z: 10 14.334 1.735 0.563 0.835 1.000 0.556 CB 1.320 11 residues pruned to eliminate duplicates 7 0.990 1.460 0.992 0.249 0.500 0.333 CB 0.371 ? Z: 7 3.377 1.568 0.204 0.753 0.667 0.500 CB 0.875 Z: 7 3.298 1.592 0.478 0.686 0.667 0.500 CB 0.724 7 residues pruned to eliminate duplicates Z: 9 10.408 1.782 0.742 0.480 0.875 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 22 23.982 1.809 0.428 0.878 1.000 0.810 CB 1.469 22 residues pruned to eliminate duplicates Z: 15 19.872 1.753 0.638 0.857 1.000 0.714 N 1.363 15 residues pruned to eliminate duplicates Z: 12 13.912 1.891 0.625 0.717 0.818 0.545 CB 1.370 12 residues pruned to eliminate duplicates Z: 7 4.413 1.497 0.330 0.822 1.000 0.667 CB 0.685 Z: 14 13.215 1.802 0.500 0.867 1.000 0.692 CB 0.991 14 residues pruned to eliminate duplicates Z: 19 26.102 1.793 1.077 0.890 1.000 0.611 CB 1.188 19 residues pruned to eliminate duplicates Z: 13 12.692 1.775 0.560 0.825 1.000 0.750 CB 0.998 19 residues pruned to eliminate duplicates Z: 14 7.816 1.663 0.569 0.773 0.769 0.462 CB 0.848 10 residues pruned to eliminate duplicates Z: 16 21.263 1.926 0.525 0.719 1.000 0.867 CB 1.533 16 residues pruned to eliminate duplicates Z: 11 12.010 1.676 0.722 0.886 1.000 0.900 CB 0.950 11 residues pruned to eliminate duplicates Z: 20 18.959 1.825 0.775 0.864 0.947 0.684 CB 1.039 20 residues pruned to eliminate duplicates Z: 22 24.372 1.816 0.419 0.896 1.000 0.762 CB 1.478 22 residues pruned to eliminate duplicates 6 0.810 1.364 0.540 0.300 0.400 0.400 CB 0.539 ? Z: 23 20.870 1.724 0.610 0.861 0.955 0.636 CB 1.234 23 residues pruned to eliminate duplicates 6 1.260 1.601 0.223 0.808 0.800 0.800 CB 0.275 ? Z: 21 15.815 1.761 0.150 0.904 1.000 0.850 CB 1.243 21 residues pruned to eliminate duplicates Z: 6 4.530 1.770 0.286 0.823 1.000 0.800 CB 0.673 Z: 13 9.798 1.762 0.601 0.711 0.667 0.417 CB 1.242 13 residues pruned to eliminate duplicates Z: 7 4.484 1.325 0.899 0.463 0.833 0.333 N 0.907 Z: 10 11.322 1.738 0.496 0.879 1.000 1.000 CB 1.053 10 residues pruned to eliminate duplicates Z: 11 5.247 1.535 0.403 0.588 0.800 0.800 CB 0.886 11 residues pruned to eliminate duplicates Z: 17 14.904 1.766 0.407 0.862 0.938 0.688 CB 1.175 17 residues pruned to eliminate duplicates Z: 12 8.450 1.728 0.101 0.739 0.818 0.636 CB 1.321 12 residues pruned to eliminate duplicates Z: 6 5.114 1.482 0.713 0.645 0.800 0.600 CB 0.983 Z: 11 8.006 1.719 0.362 0.844 1.000 0.500 CB 0.804 11 residues pruned to eliminate duplicates Z: 16 21.288 1.893 0.436 0.892 1.000 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 12 9.153 1.667 0.425 0.817 0.909 0.909 CB 0.970 12 residues pruned to eliminate duplicates Z: 19 18.879 1.715 0.476 0.883 1.000 0.778 CB 1.271 19 residues pruned to eliminate duplicates Z: 12 16.920 1.910 0.311 0.836 1.000 0.727 CB 1.526 12 residues pruned to eliminate duplicates Z: 14 10.565 1.625 0.412 0.731 1.000 0.769 CB 1.037 12 residues pruned to eliminate duplicates Z: 15 10.988 1.802 0.337 0.588 0.929 0.500 CB 1.207 7 residues pruned to eliminate duplicates Z: 13 14.853 1.831 0.601 0.794 0.833 0.833 CB 1.357 13 residues pruned to eliminate duplicates 7 1.524 0.907 0.620 0.638 0.833 0.667 CB 0.446 ? Z: 13 9.304 1.750 0.096 0.902 1.000 0.917 CB 0.999 13 residues pruned to eliminate duplicates Z: 14 16.313 1.702 0.698 0.810 0.923 0.769 CB 1.295 14 residues pruned to eliminate duplicates Z: 14 14.814 1.843 0.916 0.868 0.923 0.615 CB 0.921 14 residues pruned to eliminate duplicates Z: 20 26.477 1.875 0.728 0.922 0.947 0.737 CB 1.392 20 residues pruned to eliminate duplicates 6 0.271 1.147 0.385 0.358 0.800 0.400 CB 0.111 ? Z: 14 12.306 1.844 0.508 0.616 0.923 0.769 CB 1.191 14 residues pruned to eliminate duplicates Z: 6 3.280 1.724 0.728 0.597 0.800 0.600 CB 0.561 Z: 14 17.266 1.702 0.461 0.804 1.000 0.462 CB 1.477 13 residues pruned to eliminate duplicates Z: 6 5.735 1.389 0.700 0.466 1.000 0.800 O 1.124 Using tripeptides from previous cycle as seeds Z: 9 9.316 1.699 0.538 0.684 0.875 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 6 10.546 1.896 0.648 0.762 0.800 0.800 CB 1.495 6 residues pruned to eliminate duplicates Z: 8 9.374 1.810 0.400 0.726 0.857 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 8 13.345 1.760 0.727 0.843 1.000 0.571 CA 1.235 9 residues pruned to eliminate duplicates Z: 9 8.154 1.655 0.428 0.670 0.875 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 8 14.178 1.761 0.715 0.883 1.000 0.857 CA 1.283 8 residues pruned to eliminate duplicates Z: 16 15.053 1.802 0.375 0.802 0.933 0.667 CB 1.291 15 residues pruned to eliminate duplicates Z: 15 17.464 1.837 0.390 0.858 1.000 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 14 17.254 1.885 0.270 0.908 1.000 0.923 CB 1.420 14 residues pruned to eliminate duplicates Z: 15 16.118 1.865 0.393 0.814 0.929 0.714 CB 1.359 15 residues pruned to eliminate duplicates Z: 14 16.359 1.876 0.496 0.810 0.846 0.692 CB 1.459 14 residues pruned to eliminate duplicates Z: 15 21.529 1.879 0.538 0.844 1.000 0.786 CB 1.482 14 residues pruned to eliminate duplicates Z: 14 19.432 1.881 0.423 0.916 1.000 0.846 CB 1.422 14 residues pruned to eliminate duplicates Z: 13 18.947 1.884 0.592 0.875 0.917 0.583 CB 1.447 13 residues pruned to eliminate duplicates Z: 13 18.478 1.860 0.623 0.836 0.917 0.500 CB 1.443 13 residues pruned to eliminate duplicates Z: 15 17.516 1.859 0.494 0.839 0.929 0.643 CB 1.355 15 residues pruned to eliminate duplicates Z: 7 10.198 1.817 0.425 0.827 0.833 0.667 CB 1.454 7 residues pruned to eliminate duplicates Z: 15 16.568 1.861 0.327 0.848 0.929 0.786 CB 1.432 15 residues pruned to eliminate duplicates Z: 14 17.877 1.836 0.561 0.864 0.923 0.846 CB 1.374 14 residues pruned to eliminate duplicates Z: 6 6.819 1.764 0.438 0.521 0.800 0.400 CB 1.472 8 residues pruned to eliminate duplicates Z: 8 7.716 1.681 0.260 0.780 0.857 0.857 CB 1.256 8 residues pruned to eliminate duplicates Z: 11 9.205 1.712 0.778 0.619 0.800 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 13 15.755 1.924 0.482 0.876 0.833 0.583 CB 1.390 13 residues pruned to eliminate duplicates Z: 13 16.807 1.945 0.507 0.838 0.917 0.750 CB 1.350 13 residues pruned to eliminate duplicates Z: 15 17.249 1.870 0.624 0.811 0.929 0.786 CB 1.246 15 residues pruned to eliminate duplicates Z: 13 20.704 1.975 0.729 0.780 0.917 0.583 CB 1.492 13 residues pruned to eliminate duplicates Z: 13 20.379 1.949 0.740 0.868 0.917 0.750 CB 1.384 13 residues pruned to eliminate duplicates Z: 12 18.887 1.974 0.916 0.819 0.909 0.727 CB 1.256 12 residues pruned to eliminate duplicates Z: 14 18.398 1.870 0.712 0.839 0.923 0.692 CB 1.289 14 residues pruned to eliminate duplicates Z: 14 17.174 1.870 0.677 0.801 0.846 0.538 CB 1.379 14 residues pruned to eliminate duplicates Z: 14 21.223 1.847 0.781 0.868 0.923 0.846 CB 1.417 14 residues pruned to eliminate duplicates Z: 14 24.108 1.865 0.769 0.875 1.000 0.923 CB 1.474 14 residues pruned to eliminate duplicates Z: 13 16.420 1.850 0.743 0.834 0.917 0.750 CB 1.202 13 residues pruned to eliminate duplicates Z: 25 24.205 1.900 0.726 0.732 0.958 0.667 CB 1.276 25 residues pruned to eliminate duplicates Z: 13 19.839 1.816 0.630 0.846 1.000 0.667 CB 1.437 13 residues pruned to eliminate duplicates Z: 11 17.490 1.930 0.735 0.868 1.000 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 29 21.550 1.845 0.721 0.613 0.893 0.643 CB 1.290 29 residues pruned to eliminate duplicates Z: 22 20.811 1.922 0.658 0.652 0.952 0.524 CB 1.300 22 residues pruned to eliminate duplicates Z: 19 17.281 1.883 0.575 0.663 0.889 0.444 CB 1.329 19 residues pruned to eliminate duplicates Z: 28 24.600 1.883 0.683 0.687 0.926 0.667 CB 1.359 28 residues pruned to eliminate duplicates Z: 15 15.278 1.504 0.728 0.867 1.000 0.786 N 1.149 15 residues pruned to eliminate duplicates Z: 23 25.610 1.905 0.968 0.735 0.955 0.636 CB 1.235 23 residues pruned to eliminate duplicates Z: 24 24.217 1.943 0.819 0.695 0.913 0.609 CB 1.310 24 residues pruned to eliminate duplicates Z: 23 18.392 1.851 0.791 0.602 0.909 0.682 CB 1.181 23 residues pruned to eliminate duplicates Z: 18 22.630 2.016 0.899 0.629 0.882 0.353 CB 1.439 18 residues pruned to eliminate duplicates Z: 24 24.287 1.917 0.874 0.728 0.913 0.522 CB 1.257 24 residues pruned to eliminate duplicates Z: 10 14.051 1.980 0.474 0.842 0.889 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 33 26.922 1.911 0.606 0.851 0.938 0.688 CB 1.224 33 residues pruned to eliminate duplicates Z: 22 20.788 1.861 0.476 0.865 1.000 0.619 CB 1.209 22 residues pruned to eliminate duplicates Z: 32 21.246 1.848 0.598 0.704 0.903 0.484 CB 1.188 32 residues pruned to eliminate duplicates Z: 33 28.423 1.892 0.824 0.743 0.906 0.594 CB 1.293 32 residues pruned to eliminate duplicates Z: 20 16.849 1.829 0.635 0.888 0.895 0.579 CB 1.041 20 residues pruned to eliminate duplicates Z: 33 30.238 1.912 0.676 0.793 0.969 0.594 CB 1.331 33 residues pruned to eliminate duplicates Z: 19 15.154 1.847 0.691 0.673 0.833 0.500 CB 1.170 19 residues pruned to eliminate duplicates Z: 31 27.509 1.942 0.685 0.834 0.933 0.767 CB 1.233 31 residues pruned to eliminate duplicates Z: 32 29.858 1.936 0.761 0.774 1.000 0.613 CB 1.234 32 residues pruned to eliminate duplicates Z: 22 22.310 1.927 0.655 0.868 0.952 0.762 CB 1.172 22 residues pruned to eliminate duplicates Z: 31 30.361 1.897 0.872 0.799 0.967 0.700 CB 1.243 31 residues pruned to eliminate duplicates Z: 23 25.111 1.836 0.950 0.901 0.955 0.682 CB 1.118 23 residues pruned to eliminate duplicates Z: 11 10.908 1.787 0.499 0.785 1.000 0.800 CB 1.002 11 residues pruned to eliminate duplicates Z: 32 28.336 1.924 0.836 0.799 0.903 0.645 CB 1.227 32 residues pruned to eliminate duplicates Z: 22 21.621 1.833 0.917 0.873 0.857 0.476 CB 1.141 22 residues pruned to eliminate duplicates Z: 22 19.915 1.816 0.876 0.881 0.810 0.524 CB 1.141 22 residues pruned to eliminate duplicates Z: 47 26.361 1.862 0.674 0.736 0.891 0.609 CB 1.132 46 residues pruned to eliminate duplicates Z: 24 22.883 1.797 0.926 0.913 1.000 0.478 CB 0.976 24 residues pruned to eliminate duplicates Z: 47 31.292 1.897 0.680 0.788 0.935 0.674 CB 1.203 47 residues pruned to eliminate duplicates Z: 51 25.990 1.866 0.626 0.650 0.940 0.580 CB 1.121 52 residues pruned to eliminate duplicates Z: 37 22.325 1.807 0.550 0.728 0.944 0.722 CB 1.146 37 residues pruned to eliminate duplicates Z: 63 28.312 1.872 0.636 0.682 0.919 0.581 CB 1.080 63 residues pruned to eliminate duplicates Z: 25 14.191 1.846 0.356 0.566 0.875 0.542 CB 1.240 25 residues pruned to eliminate duplicates Z: 32 16.361 1.786 0.543 0.464 0.871 0.484 CB 1.269 32 residues pruned to eliminate duplicates Z: 73 30.179 1.890 0.618 0.640 0.833 0.556 CB 1.225 73 residues pruned to eliminate duplicates Z: 47 29.185 1.897 0.723 0.752 0.957 0.630 CB 1.099 47 residues pruned to eliminate duplicates Z: 46 30.186 1.922 0.675 0.766 0.911 0.622 CB 1.212 46 residues pruned to eliminate duplicates Z: 62 26.381 1.834 0.633 0.646 0.902 0.557 CB 1.091 62 residues pruned to eliminate duplicates Z: 50 28.061 1.887 0.587 0.697 0.939 0.653 CB 1.191 50 residues pruned to eliminate duplicates Z: 30 18.054 1.886 0.382 0.645 0.931 0.586 CB 1.207 30 residues pruned to eliminate duplicates Z: 66 32.150 1.906 0.609 0.708 0.938 0.569 CB 1.147 66 residues pruned to eliminate duplicates Z: 62 31.472 1.908 0.712 0.682 0.885 0.574 CB 1.179 62 residues pruned to eliminate duplicates Z: 28 14.106 1.872 0.555 0.546 0.815 0.593 CB 1.094 28 residues pruned to eliminate duplicates Z: 44 23.599 1.894 0.547 0.660 0.953 0.581 CB 1.111 44 residues pruned to eliminate duplicates Z: 37 20.487 1.825 0.552 0.566 0.861 0.444 CB 1.313 37 residues pruned to eliminate duplicates Z: 20 8.240 1.820 0.325 0.399 0.789 0.316 CB 1.104 20 residues pruned to eliminate duplicates Z: 32 21.588 1.908 0.538 0.592 0.871 0.452 CB 1.389 32 residues pruned to eliminate duplicates Z: 40 22.083 1.842 0.427 0.582 0.949 0.564 CB 1.310 40 residues pruned to eliminate duplicates Z: 61 34.356 1.916 0.683 0.687 0.950 0.583 CB 1.220 61 residues pruned to eliminate duplicates Z: 66 32.280 1.856 0.659 0.627 0.908 0.523 CB 1.271 66 residues pruned to eliminate duplicates Z: 34 23.030 1.888 0.583 0.590 0.939 0.515 CB 1.310 34 residues pruned to eliminate duplicates Z: 54 32.456 1.894 0.723 0.700 0.943 0.604 CB 1.207 54 residues pruned to eliminate duplicates Z: 68 36.687 1.890 0.722 0.707 0.925 0.627 CB 1.233 68 residues pruned to eliminate duplicates Z: 15 19.402 2.007 0.704 0.679 0.857 0.714 CB 1.500 15 residues pruned to eliminate duplicates Z: 68 34.156 1.926 0.632 0.711 0.910 0.687 CB 1.204 68 residues pruned to eliminate duplicates Z: 29 23.582 1.963 0.460 0.700 0.929 0.571 CB 1.396 29 residues pruned to eliminate duplicates Z: 57 31.060 1.917 0.633 0.665 0.893 0.625 CB 1.275 57 residues pruned to eliminate duplicates Z: 54 28.555 1.922 0.602 0.697 0.906 0.528 CB 1.175 54 residues pruned to eliminate duplicates Z: 34 24.362 1.912 0.525 0.634 0.909 0.576 CB 1.412 34 residues pruned to eliminate duplicates Z: 21 20.426 1.974 0.661 0.628 0.950 0.700 CB 1.299 21 residues pruned to eliminate duplicates Z: 39 22.107 1.826 0.671 0.596 0.895 0.632 CB 1.198 39 residues pruned to eliminate duplicates Z: 22 17.604 1.727 0.361 0.773 1.000 0.762 CB 1.284 23 residues pruned to eliminate duplicates Z: 7 9.627 1.708 0.622 0.808 1.000 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 37 20.586 1.697 0.519 0.703 0.944 0.722 CB 1.172 37 residues pruned to eliminate duplicates Z: 32 23.669 1.772 0.498 0.746 0.968 0.774 CB 1.327 32 residues pruned to eliminate duplicates Z: 13 6.329 1.686 0.384 0.495 0.750 0.500 CB 1.049 13 residues pruned to eliminate duplicates Z: 23 14.728 1.745 0.475 0.626 0.864 0.682 CB 1.254 23 residues pruned to eliminate duplicates Z: 9 5.884 1.766 0.383 0.553 0.750 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 16 10.402 1.669 0.487 0.617 0.867 0.667 CB 1.117 16 residues pruned to eliminate duplicates Z: 13 11.761 1.736 0.512 0.720 0.917 0.583 CB 1.156 13 residues pruned to eliminate duplicates Z: 14 11.451 1.739 0.570 0.653 0.846 0.462 CB 1.192 14 residues pruned to eliminate duplicates Z: 14 7.558 1.690 0.521 0.455 0.692 0.231 CB 1.234 14 residues pruned to eliminate duplicates Z: 23 11.649 1.711 0.544 0.545 0.818 0.455 CB 1.100 23 residues pruned to eliminate duplicates Z: 6 11.559 1.812 0.311 0.841 1.000 1.000 O 1.623 6 residues pruned to eliminate duplicates Z: 11 5.738 1.602 0.408 0.522 0.700 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 29 17.515 1.748 0.420 0.670 0.929 0.679 CB 1.227 29 residues pruned to eliminate duplicates Z: 13 13.003 1.672 0.648 0.722 0.833 0.750 N 1.338 13 residues pruned to eliminate duplicates Z: 30 19.403 1.781 0.530 0.759 0.793 0.586 CB 1.325 30 residues pruned to eliminate duplicates Z: 28 19.429 1.803 0.337 0.758 0.926 0.593 CB 1.332 28 residues pruned to eliminate duplicates Z: 21 19.128 1.803 0.482 0.751 0.950 0.800 CB 1.347 21 residues pruned to eliminate duplicates Z: 31 19.429 1.777 0.513 0.727 0.900 0.600 CB 1.194 31 residues pruned to eliminate duplicates Z: 20 15.555 1.771 0.598 0.726 0.842 0.684 CB 1.221 20 residues pruned to eliminate duplicates Z: 27 18.887 1.821 0.540 0.766 0.846 0.654 CB 1.233 27 residues pruned to eliminate duplicates Z: 32 25.401 1.813 0.608 0.749 0.968 0.710 CB 1.295 30 residues pruned to eliminate duplicates Z: 22 24.621 1.778 0.638 0.904 1.000 0.857 CB 1.314 22 residues pruned to eliminate duplicates Z: 23 21.569 1.814 0.719 0.652 0.955 0.682 CB 1.341 19 residues pruned to eliminate duplicates Z: 20 30.002 1.817 0.859 0.926 1.000 0.684 CB 1.428 26 residues pruned to eliminate duplicates Z: 17 30.272 1.861 0.944 0.906 1.000 0.812 CB 1.488 17 residues pruned to eliminate duplicates Z: 6 7.816 1.619 0.354 0.752 1.000 0.800 O 1.274 6 residues pruned to eliminate duplicates Z: 9 7.781 1.753 0.383 0.616 0.750 0.500 CB 1.355 9 residues pruned to eliminate duplicates Z: 12 16.804 1.745 0.674 0.754 1.000 0.818 CB 1.383 12 residues pruned to eliminate duplicates Z: 12 13.544 1.698 0.622 0.613 0.909 0.364 N 1.466 12 residues pruned to eliminate duplicates Z: 13 12.992 1.723 0.773 0.740 0.917 0.750 CB 1.080 12 residues pruned to eliminate duplicates Z: 12 18.262 1.825 0.670 0.832 1.000 0.818 CB 1.356 12 residues pruned to eliminate duplicates Z: 11 15.287 1.842 0.722 0.717 0.900 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 12 15.504 1.787 0.844 0.731 1.000 0.727 CB 1.153 12 residues pruned to eliminate duplicates Z: 10 12.536 1.775 1.120 0.765 0.889 0.444 CB 0.987 11 residues pruned to eliminate duplicates Z: 11 16.544 1.825 0.924 0.809 0.900 0.700 CB 1.265 11 residues pruned to eliminate duplicates Z: 14 10.054 1.738 0.163 0.653 0.923 0.462 CB 1.296 14 residues pruned to eliminate duplicates Z: 15 11.736 1.677 0.447 0.639 0.857 0.571 CB 1.325 15 residues pruned to eliminate duplicates Z: 22 14.122 1.811 0.324 0.635 0.905 0.619 CB 1.252 24 residues pruned to eliminate duplicates Z: 12 13.961 1.753 0.378 0.884 1.000 0.909 CB 1.259 13 residues pruned to eliminate duplicates Z: 12 13.654 1.681 0.458 0.881 1.000 0.818 CB 1.217 12 residues pruned to eliminate duplicates Z: 35 18.555 1.750 0.471 0.648 0.882 0.559 CB 1.220 35 residues pruned to eliminate duplicates Z: 14 7.776 1.681 0.292 0.586 0.846 0.462 CB 1.081 14 residues pruned to eliminate duplicates Z: 17 10.035 1.665 0.443 0.563 0.875 0.375 CB 1.123 17 residues pruned to eliminate duplicates Z: 18 10.880 1.633 0.439 0.536 0.941 0.471 CB 1.151 18 residues pruned to eliminate duplicates Z: 30 11.999 1.690 0.477 0.475 0.793 0.414 CB 1.154 30 residues pruned to eliminate duplicates Z: 35 27.784 1.854 0.487 0.764 0.971 0.765 CB 1.409 35 residues pruned to eliminate duplicates Z: 29 19.483 1.740 0.651 0.593 0.964 0.607 CB 1.216 27 residues pruned to eliminate duplicates Z: 23 26.389 1.793 0.522 0.817 1.000 0.682 CB 1.566 23 residues pruned to eliminate duplicates Z: 30 26.315 1.858 0.597 0.763 0.966 0.552 CB 1.350 30 residues pruned to eliminate duplicates Z: 22 14.293 1.799 0.518 0.561 0.810 0.571 CB 1.330 22 residues pruned to eliminate duplicates Z: 26 21.346 1.820 0.679 0.667 0.840 0.520 CB 1.424 26 residues pruned to eliminate duplicates Z: 28 20.925 1.799 0.548 0.702 0.889 0.593 CB 1.354 28 residues pruned to eliminate duplicates Z: 26 13.906 1.700 0.525 0.572 0.880 0.520 CB 1.137 26 residues pruned to eliminate duplicates Z: 30 17.591 1.783 0.538 0.681 0.828 0.621 CB 1.219 30 residues pruned to eliminate duplicates Z: 31 22.373 1.839 0.454 0.767 0.833 0.533 CB 1.447 31 residues pruned to eliminate duplicates Z: 36 26.816 1.806 0.606 0.718 0.914 0.714 N 1.404 36 residues pruned to eliminate duplicates Z: 35 23.684 1.839 0.511 0.729 0.882 0.618 CB 1.348 35 residues pruned to eliminate duplicates Z: 38 25.075 1.729 0.571 0.703 0.919 0.676 CB 1.373 38 residues pruned to eliminate duplicates Z: 22 21.201 1.831 0.562 0.801 0.905 0.571 N 1.374 22 residues pruned to eliminate duplicates Z: 33 32.682 1.848 0.740 0.799 0.969 0.688 CB 1.428 33 residues pruned to eliminate duplicates Z: 21 28.226 1.865 0.792 0.898 0.950 0.700 CB 1.422 21 residues pruned to eliminate duplicates Z: 19 32.688 1.920 0.843 0.899 1.000 0.778 CB 1.557 19 residues pruned to eliminate duplicates Z: 19 30.647 1.899 0.883 0.895 1.000 0.611 CB 1.448 19 residues pruned to eliminate duplicates Z: 36 32.130 1.853 0.698 0.764 0.943 0.771 CB 1.448 36 residues pruned to eliminate duplicates Z: 35 31.334 1.838 0.745 0.732 0.971 0.676 CB 1.402 35 residues pruned to eliminate duplicates Z: 34 28.212 1.838 0.662 0.760 0.939 0.545 CB 1.359 34 residues pruned to eliminate duplicates Z: 16 23.381 1.838 0.661 0.807 0.933 0.733 N 1.621 16 residues pruned to eliminate duplicates Z: 15 9.308 1.731 0.169 0.738 0.929 0.714 CB 1.070 15 residues pruned to eliminate duplicates Z: 10 5.330 1.613 0.395 0.463 0.889 0.556 CB 0.923 10 residues pruned to eliminate duplicates Z: 14 11.916 1.775 0.338 0.767 1.000 0.692 CB 1.098 14 residues pruned to eliminate duplicates Z: 14 9.249 1.652 0.381 0.778 0.923 0.538 CB 0.953 14 residues pruned to eliminate duplicates Z: 15 13.852 1.723 0.570 0.742 1.000 0.786 CB 1.101 15 residues pruned to eliminate duplicates Z: 14 13.509 1.796 0.620 0.837 0.923 0.923 CB 1.044 15 residues pruned to eliminate duplicates Z: 16 16.762 1.743 0.542 0.867 1.000 0.800 CB 1.178 14 residues pruned to eliminate duplicates Z: 14 14.678 1.784 0.637 0.874 0.923 0.692 CB 1.099 14 residues pruned to eliminate duplicates Z: 16 11.454 1.734 0.379 0.719 0.933 0.533 CB 1.088 16 residues pruned to eliminate duplicates Z: 13 16.003 1.830 0.629 0.850 1.000 0.500 CB 1.149 13 residues pruned to eliminate duplicates Z: 16 13.275 1.701 0.645 0.799 0.867 0.400 CB 1.088 16 residues pruned to eliminate duplicates Z: 18 11.218 1.670 0.468 0.692 0.824 0.529 CB 1.131 18 residues pruned to eliminate duplicates Z: 15 14.773 1.770 0.558 0.784 0.929 0.500 CB 1.200 15 residues pruned to eliminate duplicates Z: 20 12.894 1.819 0.259 0.703 0.895 0.579 CB 1.200 20 residues pruned to eliminate duplicates Z: 15 12.216 1.786 0.204 0.869 1.000 0.643 CB 1.109 15 residues pruned to eliminate duplicates Z: 14 9.817 1.768 0.326 0.637 0.846 0.615 N 1.207 14 residues pruned to eliminate duplicates Z: 17 9.909 1.820 0.534 0.602 0.812 0.375 CB 0.990 18 residues pruned to eliminate duplicates Z: 10 13.001 1.936 0.448 0.775 0.889 0.778 CB 1.364 10 residues pruned to eliminate duplicates Z: 26 14.984 1.870 0.453 0.729 0.920 0.600 CB 0.976 32 residues pruned to eliminate duplicates Z: 16 11.732 1.803 0.611 0.598 0.800 0.533 CB 1.188 16 residues pruned to eliminate duplicates Z: 18 12.202 1.908 0.474 0.506 0.882 0.588 CB 1.186 18 residues pruned to eliminate duplicates Z: 32 15.425 1.846 0.345 0.647 0.903 0.548 CB 1.076 32 residues pruned to eliminate duplicates Z: 35 15.440 1.809 0.293 0.633 0.941 0.588 CB 1.061 35 residues pruned to eliminate duplicates Z: 26 14.710 1.793 0.498 0.608 0.960 0.680 CB 1.030 26 residues pruned to eliminate duplicates Z: 25 17.788 1.870 0.663 0.648 0.875 0.625 CB 1.163 25 residues pruned to eliminate duplicates Z: 16 6.304 1.727 0.431 0.419 0.733 0.533 CB 0.978 16 residues pruned to eliminate duplicates Z: 19 9.683 1.754 0.297 0.491 0.778 0.611 CB 1.301 19 residues pruned to eliminate duplicates Z: 20 7.524 1.829 0.346 0.357 0.684 0.474 CB 1.196 20 residues pruned to eliminate duplicates Z: 25 13.056 1.773 0.516 0.447 0.917 0.333 CB 1.142 25 residues pruned to eliminate duplicates Z: 7 4.186 1.678 0.419 0.333 0.667 0.333 CA 1.293 Z: 10 7.897 1.655 0.218 0.752 0.778 0.667 N 1.341 17 residues pruned to eliminate duplicates Z: 17 9.325 1.845 0.702 0.572 0.750 0.438 CB 0.923 17 residues pruned to eliminate duplicates Z: 9 2.026 1.422 0.416 0.452 0.500 0.375 CB 0.748 3 residues pruned to eliminate duplicates Z: 10 12.925 1.947 0.590 0.768 1.000 0.667 CB 1.097 9 residues pruned to eliminate duplicates Z: 17 13.286 1.670 0.630 0.694 0.875 0.438 CB 1.168 17 residues pruned to eliminate duplicates Z: 6 14.414 2.099 0.476 0.816 1.000 0.800 N 1.582 7 residues pruned to eliminate duplicates Z: 7 14.156 2.135 0.222 0.777 1.000 0.500 N 1.734 7 residues pruned to eliminate duplicates Z: 7 5.761 1.978 0.362 0.631 0.833 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 15 6.885 1.828 0.102 0.567 0.929 0.500 CB 0.922 15 residues pruned to eliminate duplicates Z: 13 8.504 1.884 0.245 0.623 0.917 0.500 CB 1.016 13 residues pruned to eliminate duplicates Z: 10 11.456 2.058 0.205 0.773 1.000 0.889 CB 1.210 10 residues pruned to eliminate duplicates Z: 9 11.613 2.081 0.199 0.724 1.000 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 11 9.176 1.972 0.215 0.685 1.000 0.700 CB 1.022 11 residues pruned to eliminate duplicates Z: 7 13.436 1.859 0.670 0.863 1.000 1.000 CB 1.296 7 residues pruned to eliminate duplicates Z: 9 10.151 1.722 0.726 0.641 1.000 0.750 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 13.641 1.799 0.833 0.711 1.000 0.857 CB 1.292 8 residues pruned to eliminate duplicates Z: 10 10.654 1.726 0.788 0.600 0.889 0.778 CB 1.178 10 residues pruned to eliminate duplicates Z: 21 14.349 1.787 0.461 0.547 0.900 0.650 CB 1.303 21 residues pruned to eliminate duplicates Z: 7 5.754 1.725 0.652 0.383 0.667 0.667 O 1.400 7 residues pruned to eliminate duplicates Z: 9 4.197 1.677 0.293 0.064 0.875 0.500 O 1.387 9 residues pruned to eliminate duplicates Z: 27 16.916 1.779 0.601 0.523 0.885 0.423 CB 1.288 27 residues pruned to eliminate duplicates Z: 24 16.771 1.743 0.540 0.635 0.913 0.652 CB 1.258 24 residues pruned to eliminate duplicates Z: 28 15.784 1.744 0.553 0.598 0.889 0.556 CB 1.149 28 residues pruned to eliminate duplicates Z: 32 23.885 1.802 0.599 0.678 0.968 0.613 CB 1.306 32 residues pruned to eliminate duplicates Z: 38 19.327 1.785 0.509 0.583 0.892 0.595 CB 1.222 38 residues pruned to eliminate duplicates Z: 32 21.911 1.855 0.537 0.654 0.968 0.548 CB 1.236 32 residues pruned to eliminate duplicates Z: 24 22.373 1.876 0.647 0.723 0.957 0.826 CB 1.291 24 residues pruned to eliminate duplicates Z: 33 19.055 1.750 0.568 0.635 0.906 0.531 CB 1.193 33 residues pruned to eliminate duplicates Z: 32 20.509 1.806 0.606 0.594 0.871 0.613 CB 1.333 32 residues pruned to eliminate duplicates Z: 22 16.616 1.756 0.657 0.537 0.905 0.381 CB 1.328 22 residues pruned to eliminate duplicates Z: 23 12.562 1.716 0.509 0.507 0.773 0.545 CB 1.329 23 residues pruned to eliminate duplicates Z: 37 16.815 1.807 0.355 0.544 0.806 0.556 CB 1.361 37 residues pruned to eliminate duplicates Z: 17 14.479 1.787 0.547 0.648 0.938 0.625 CB 1.216 17 residues pruned to eliminate duplicates Z: 14 10.712 1.815 0.472 0.531 0.846 0.538 CB 1.274 14 residues pruned to eliminate duplicates Z: 28 21.118 1.824 0.585 0.607 0.963 0.741 CB 1.319 28 residues pruned to eliminate duplicates Z: 30 20.685 1.786 0.577 0.646 0.897 0.655 CB 1.328 30 residues pruned to eliminate duplicates Z: 21 16.560 1.789 0.533 0.602 0.900 0.500 N 1.361 21 residues pruned to eliminate duplicates Z: 35 19.622 1.848 0.420 0.578 0.912 0.676 CB 1.304 35 residues pruned to eliminate duplicates Z: 37 23.462 1.786 0.568 0.585 0.917 0.611 CB 1.404 37 residues pruned to eliminate duplicates Z: 18 16.467 1.817 0.550 0.830 0.824 0.529 CB 1.295 18 residues pruned to eliminate duplicates Z: 26 23.753 1.844 0.780 0.722 0.960 0.280 CB 1.233 26 residues pruned to eliminate duplicates Z: 42 30.624 1.886 0.551 0.751 0.951 0.610 CB 1.374 49 residues pruned to eliminate duplicates Z: 21 20.701 1.836 0.733 0.880 0.950 0.650 CB 1.109 21 residues pruned to eliminate duplicates Z: 50 22.686 1.786 0.579 0.590 0.878 0.469 CB 1.201 50 residues pruned to eliminate duplicates Z: 26 25.377 1.832 0.668 0.796 1.000 0.640 CB 1.282 26 residues pruned to eliminate duplicates Z: 27 27.721 1.846 0.737 0.777 1.000 0.654 CB 1.327 29 residues pruned to eliminate duplicates Z: 23 24.351 1.778 0.827 0.875 1.000 0.727 CB 1.162 21 residues pruned to eliminate duplicates Z: 17 16.825 1.780 0.817 0.903 1.000 0.750 CB 0.927 17 residues pruned to eliminate duplicates Z: 9 11.038 1.889 0.759 0.778 0.750 0.750 CB 1.225 9 residues pruned to eliminate duplicates Z: 10 13.286 1.835 0.674 0.761 0.889 0.667 N 1.286 10 residues pruned to eliminate duplicates Z: 13 10.010 1.769 0.780 0.812 0.833 0.833 CB 0.839 13 residues pruned to eliminate duplicates Z: 12 17.413 1.812 0.822 0.808 1.000 0.818 CB 1.215 12 residues pruned to eliminate duplicates Z: 45 30.072 1.822 0.811 0.745 0.909 0.523 CB 1.213 45 residues pruned to eliminate duplicates Z: 15 17.335 1.821 0.681 0.867 0.929 0.786 CB 1.192 15 residues pruned to eliminate duplicates Z: 20 19.993 1.754 0.885 0.908 0.947 0.737 CB 1.040 20 residues pruned to eliminate duplicates Z: 18 13.826 1.797 0.852 0.685 0.824 0.588 CB 1.033 18 residues pruned to eliminate duplicates Z: 15 16.313 1.877 0.947 0.831 0.857 0.643 CB 1.045 15 residues pruned to eliminate duplicates Z: 29 17.233 1.838 0.664 0.550 0.857 0.679 CB 1.183 29 residues pruned to eliminate duplicates Z: 18 11.001 1.896 0.493 0.516 0.765 0.471 CB 1.213 18 residues pruned to eliminate duplicates Z: 28 17.069 1.811 0.544 0.542 0.889 0.444 CB 1.269 33 residues pruned to eliminate duplicates Z: 11 15.691 1.945 0.458 0.773 1.000 0.700 N 1.374 11 residues pruned to eliminate duplicates Z: 22 12.834 1.832 0.612 0.508 0.762 0.524 CB 1.234 22 residues pruned to eliminate duplicates Z: 24 10.081 1.754 0.521 0.397 0.870 0.609 CB 1.010 24 residues pruned to eliminate duplicates Z: 30 20.790 1.912 0.541 0.673 0.931 0.483 CB 1.199 30 residues pruned to eliminate duplicates Z: 19 13.880 1.910 0.541 0.542 0.889 0.611 CB 1.200 19 residues pruned to eliminate duplicates Z: 18 14.293 1.873 0.615 0.570 0.882 0.588 CB 1.214 18 residues pruned to eliminate duplicates Z: 21 12.688 1.810 0.530 0.494 0.850 0.600 CB 1.213 21 residues pruned to eliminate duplicates Z: 17 17.016 1.907 0.500 0.624 0.938 0.625 CB 1.411 17 residues pruned to eliminate duplicates Z: 26 18.241 1.878 0.635 0.570 0.840 0.680 CB 1.322 26 residues pruned to eliminate duplicates Z: 34 19.044 1.901 0.416 0.610 0.879 0.667 CB 1.263 34 residues pruned to eliminate duplicates Z: 35 20.014 1.857 0.565 0.563 0.882 0.794 CB 1.259 35 residues pruned to eliminate duplicates Z: 17 22.560 1.884 0.793 0.694 0.938 0.625 CB 1.491 15 residues pruned to eliminate duplicates Z: 6 3.632 1.384 0.742 0.254 1.000 0.600 CA 0.893 6 residues pruned to eliminate duplicates Z: 17 19.142 1.780 0.711 0.685 0.938 0.562 CB 1.415 17 residues pruned to eliminate duplicates Z: 16 23.955 1.785 0.875 0.740 1.000 0.667 CB 1.490 16 residues pruned to eliminate duplicates Z: 13 26.298 1.892 0.839 0.880 1.000 0.833 CB 1.581 13 residues pruned to eliminate duplicates Z: 16 21.508 1.931 0.621 0.707 1.000 0.600 CB 1.470 16 residues pruned to eliminate duplicates Z: 17 23.501 1.928 0.745 0.675 1.000 0.750 CB 1.486 17 residues pruned to eliminate duplicates Z: 17 18.236 1.869 0.768 0.675 0.875 0.625 CB 1.342 17 residues pruned to eliminate duplicates Z: 16 22.864 1.950 0.681 0.700 1.000 0.667 CB 1.501 16 residues pruned to eliminate duplicates Z: 18 19.301 1.918 0.593 0.663 0.941 0.588 CB 1.400 18 residues pruned to eliminate duplicates Z: 19 17.939 1.894 0.673 0.625 0.889 0.667 CB 1.334 19 residues pruned to eliminate duplicates Z: 16 25.352 1.979 0.822 0.726 1.000 0.467 CB 1.481 16 residues pruned to eliminate duplicates Z: 18 19.590 1.928 0.628 0.654 0.941 0.412 CB 1.394 18 residues pruned to eliminate duplicates Z: 16 23.150 1.950 0.778 0.743 0.933 0.667 CB 1.486 16 residues pruned to eliminate duplicates 6 1.654 1.736 0.223 0.279 0.600 0.400 CB 0.746 ? 333 residues left after pruning, divided into chains as follows: A: 6 B: 13 C: 8 D: 15 E: 68 F: 30 G: 12 H: 35 I: 16 J: 37 K: 53 L: 24 M: 16 CC for partial structure against native data = 38.12 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.512, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.590, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.718, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.739, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.738, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.740, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1386 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 326 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.533 1.945 0.184 0.828 1.000 0.714 CB 1.302 B: 15 20.367 1.810 0.635 0.843 0.929 0.643 CB 1.475 C: 13 18.025 1.771 0.686 0.882 1.000 0.667 N 1.261 D: 13 22.319 1.918 0.792 0.860 1.000 0.750 CB 1.378 E: 12 20.961 1.994 0.467 0.909 1.000 0.909 CB 1.534 12 residues pruned to eliminate duplicates F: 14 21.159 1.837 0.665 0.844 1.000 0.769 CB 1.428 14 residues pruned to eliminate duplicates G: 10 14.304 1.840 0.626 0.894 1.000 0.889 CB 1.143 H: 13 20.350 1.888 0.517 0.915 1.000 0.833 CB 1.450 14 residues pruned to eliminate duplicates I: 23 22.502 1.749 0.795 0.887 0.955 0.727 CB 1.154 10 residues pruned to eliminate duplicates J: 15 21.189 1.797 0.754 0.839 0.929 0.714 CB 1.445 15 residues pruned to eliminate duplicates K: 15 19.446 1.852 0.731 0.849 1.000 0.929 CB 1.202 14 residues pruned to eliminate duplicates L: 8 14.390 1.751 0.783 0.867 1.000 1.000 CB 1.275 M: 20 20.506 1.824 0.462 0.885 1.000 0.789 CB 1.273 N: 9 15.719 1.968 0.557 0.856 0.875 0.875 CB 1.529 O: 7 9.200 1.863 0.655 0.864 1.000 0.833 CB 0.893 P: 6 9.552 1.944 0.557 0.656 0.800 0.800 O 1.526 6 residues pruned to eliminate duplicates Q: 10 14.692 1.922 0.584 0.874 1.000 0.667 CB 1.171 R: 21 27.785 1.841 0.822 0.902 0.950 0.700 N 1.391 S: 13 21.458 1.871 0.701 0.884 1.000 0.917 CB 1.407 T: 18 23.264 1.783 0.659 0.872 1.000 1.000 CB 1.390 18 residues pruned to eliminate duplicates U: 11 12.076 1.865 0.167 0.836 1.000 0.700 CB 1.313 V: 13 12.439 1.923 0.463 0.869 1.000 0.750 CB 0.932 13 residues pruned to eliminate duplicates W: 13 17.640 1.858 0.919 0.859 0.917 0.833 CB 1.147 13 residues pruned to eliminate duplicates X: 12 13.653 1.810 0.737 0.831 0.909 0.545 CB 1.082 12 residues pruned to eliminate duplicates Y: 14 16.289 1.797 0.499 0.801 0.923 0.615 CB 1.396 10 residues pruned to eliminate duplicates Z: 22 24.743 1.829 0.404 0.863 1.000 0.810 CB 1.542 21 residues pruned to eliminate duplicates Z: 12 15.647 1.938 0.555 0.840 1.000 0.727 CB 1.168 Z: 9 17.384 1.800 0.770 0.884 1.000 1.000 CB 1.395 8 residues pruned to eliminate duplicates Z: 16 11.381 1.696 0.178 0.852 0.933 0.667 CB 1.165 Z: 13 15.596 1.783 0.438 0.918 1.000 0.833 CB 1.239 13 residues pruned to eliminate duplicates Z: 22 21.816 1.792 0.457 0.890 1.000 0.714 CB 1.312 22 residues pruned to eliminate duplicates Z: 13 22.035 1.885 0.728 0.834 1.000 0.667 N 1.463 13 residues pruned to eliminate duplicates Z: 21 26.354 1.856 0.724 0.907 0.950 0.800 CB 1.378 21 residues pruned to eliminate duplicates Z: 10 16.675 1.826 0.763 0.880 1.000 0.778 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 13.018 1.794 0.495 0.912 1.000 1.000 CB 1.215 9 residues pruned to eliminate duplicates Z: 14 14.259 1.784 0.436 0.907 1.000 0.769 CB 1.097 Z: 11 16.324 1.713 0.717 0.846 1.000 0.800 CB 1.304 Z: 8 8.457 1.782 0.587 0.840 1.000 1.000 CB 0.843 8 residues pruned to eliminate duplicates Z: 12 14.892 1.877 0.494 0.927 0.909 0.909 CB 1.235 12 residues pruned to eliminate duplicates Z: 14 17.992 1.931 0.483 0.851 1.000 0.538 CB 1.290 12 residues pruned to eliminate duplicates Z: 15 19.802 1.791 0.678 0.882 0.929 0.857 CB 1.372 15 residues pruned to eliminate duplicates Z: 22 25.735 1.810 0.516 0.901 1.000 0.810 CB 1.460 22 residues pruned to eliminate duplicates Z: 6 4.326 1.383 0.369 0.654 0.800 0.600 CA 1.106 Z: 22 23.845 1.778 0.537 0.909 1.000 0.952 CB 1.351 20 residues pruned to eliminate duplicates Z: 20 29.091 1.793 0.967 0.927 1.000 0.842 CB 1.326 20 residues pruned to eliminate duplicates Z: 13 17.153 1.839 0.773 0.830 0.917 0.667 CB 1.246 7 residues pruned to eliminate duplicates Z: 22 24.163 1.749 0.716 0.894 0.905 0.714 CB 1.392 22 residues pruned to eliminate duplicates Z: 13 21.057 1.966 0.758 0.840 0.917 0.750 CB 1.432 13 residues pruned to eliminate duplicates Z: 21 26.563 1.844 0.640 0.909 0.950 0.700 CB 1.467 22 residues pruned to eliminate duplicates Z: 16 14.812 1.887 0.190 0.859 1.000 0.667 CB 1.253 15 residues pruned to eliminate duplicates Z: 13 17.598 1.943 0.721 0.807 1.000 0.667 CB 1.162 13 residues pruned to eliminate duplicates Z: 11 10.033 1.884 0.249 0.821 1.000 0.700 CB 1.021 11 residues pruned to eliminate duplicates Z: 11 11.792 1.677 0.372 0.914 1.000 1.000 CB 1.146 11 residues pruned to eliminate duplicates Z: 20 26.921 1.788 0.954 0.903 0.947 0.684 CB 1.331 20 residues pruned to eliminate duplicates Z: 13 17.437 1.738 0.659 0.751 1.000 0.750 N 1.395 13 residues pruned to eliminate duplicates Z: 12 15.448 1.837 0.663 0.857 1.000 0.727 CB 1.123 Z: 10 8.563 1.538 0.869 0.691 0.889 0.778 CB 0.938 Z: 11 12.735 1.825 0.662 0.892 0.900 0.700 CB 1.060 11 residues pruned to eliminate duplicates Z: 7 4.417 1.548 0.727 0.653 0.833 0.667 CB 0.702 Z: 12 16.889 1.857 0.631 0.855 0.909 0.545 CB 1.365 13 residues pruned to eliminate duplicates Z: 13 13.162 1.856 0.580 0.804 0.750 0.667 CB 1.325 12 residues pruned to eliminate duplicates Z: 16 14.097 1.825 0.480 0.852 1.000 0.733 CB 0.997 16 residues pruned to eliminate duplicates Z: 14 17.095 1.742 0.482 0.901 1.000 0.769 CB 1.311 14 residues pruned to eliminate duplicates Z: 17 18.156 1.832 0.422 0.850 1.000 0.688 CB 1.290 16 residues pruned to eliminate duplicates Z: 14 14.309 1.569 0.668 0.857 0.923 0.692 CB 1.210 Z: 24 14.652 1.784 0.368 0.610 0.826 0.478 N 1.365 25 residues pruned to eliminate duplicates Z: 12 18.432 1.988 0.655 0.857 1.000 0.818 CB 1.244 12 residues pruned to eliminate duplicates Z: 13 26.987 1.934 0.863 0.902 1.000 0.833 CB 1.542 14 residues pruned to eliminate duplicates Z: 9 11.915 1.650 0.761 0.844 1.000 1.000 CB 1.078 9 residues pruned to eliminate duplicates Z: 12 17.146 1.914 0.581 0.831 1.000 0.727 CB 1.283 12 residues pruned to eliminate duplicates Z: 14 14.022 1.539 0.569 0.827 1.000 0.769 CB 1.214 14 residues pruned to eliminate duplicates Z: 12 12.278 1.632 0.488 0.799 1.000 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 15 14.135 1.720 0.758 0.799 0.929 0.643 CB 1.036 13 residues pruned to eliminate duplicates Z: 16 18.038 1.947 0.533 0.692 0.800 0.600 CB 1.635 16 residues pruned to eliminate duplicates Z: 9 14.798 1.864 0.404 0.911 1.000 1.000 CA 1.416 10 residues pruned to eliminate duplicates Z: 8 7.910 1.626 0.173 0.905 1.000 1.000 O 1.115 8 residues pruned to eliminate duplicates Z: 6 8.380 1.840 0.391 0.862 1.000 0.800 CB 1.075 8 residues pruned to eliminate duplicates Z: 8 9.197 1.773 0.730 0.567 1.000 0.714 CB 1.062 8 residues pruned to eliminate duplicates Z: 20 26.397 1.812 0.820 0.929 1.000 0.842 CB 1.285 20 residues pruned to eliminate duplicates Z: 12 19.245 1.985 0.441 0.846 1.000 0.909 CB 1.507 12 residues pruned to eliminate duplicates Z: 14 16.794 1.806 0.588 0.855 1.000 0.769 CB 1.198 14 residues pruned to eliminate duplicates Z: 19 23.992 1.771 0.821 0.895 0.944 0.778 CB 1.331 19 residues pruned to eliminate duplicates Z: 8 9.735 1.824 0.210 0.738 1.000 1.000 CB 1.347 8 residues pruned to eliminate duplicates Z: 7 8.737 1.721 0.610 0.782 0.833 0.667 CB 1.205 Z: 20 11.799 1.903 0.267 0.645 0.895 0.684 CB 1.096 20 residues pruned to eliminate duplicates Z: 13 12.224 1.743 0.412 0.914 1.000 1.000 CB 1.014 13 residues pruned to eliminate duplicates Z: 17 19.425 1.723 0.664 0.798 0.938 0.688 N 1.392 13 residues pruned to eliminate duplicates Z: 13 16.869 1.810 0.550 0.857 1.000 0.667 CB 1.278 13 residues pruned to eliminate duplicates Z: 9 3.501 1.510 0.869 0.442 0.875 0.500 CB 0.532 Z: 14 16.085 1.723 0.863 0.890 0.846 0.769 CB 1.181 14 residues pruned to eliminate duplicates Z: 12 13.942 1.743 0.576 0.834 0.909 0.636 CB 1.262 12 residues pruned to eliminate duplicates Z: 21 12.486 1.769 0.262 0.500 0.900 0.650 CB 1.390 21 residues pruned to eliminate duplicates Z: 19 23.442 1.796 0.641 0.914 1.000 0.778 CB 1.326 19 residues pruned to eliminate duplicates Z: 14 20.971 1.841 0.412 0.894 1.000 0.923 CA 1.606 14 residues pruned to eliminate duplicates Z: 19 15.109 1.875 0.326 0.774 0.944 0.611 CB 1.191 16 residues pruned to eliminate duplicates Z: 21 22.512 1.843 0.780 0.929 1.000 0.800 CB 1.074 21 residues pruned to eliminate duplicates Z: 10 10.349 1.777 0.126 0.854 0.889 0.667 N 1.432 10 residues pruned to eliminate duplicates Z: 22 22.737 1.760 1.007 0.887 1.000 0.667 CB 1.013 22 residues pruned to eliminate duplicates Z: 13 7.594 1.742 0.075 0.809 0.917 0.667 CB 0.976 13 residues pruned to eliminate duplicates Z: 11 15.758 1.789 0.490 0.859 1.000 0.800 CB 1.375 11 residues pruned to eliminate duplicates Z: 7 2.292 1.252 0.760 0.249 0.667 0.333 N 0.851 Z: 16 8.956 1.671 0.554 0.377 0.733 0.467 N 1.384 16 residues pruned to eliminate duplicates Z: 12 18.905 1.871 0.897 0.910 1.000 0.636 CB 1.140 12 residues pruned to eliminate duplicates Z: 13 8.288 1.692 0.421 0.492 0.833 0.667 N 1.204 13 residues pruned to eliminate duplicates Z: 11 13.969 1.735 0.720 0.856 1.000 0.800 CB 1.092 11 residues pruned to eliminate duplicates 7 1.531 1.117 0.331 0.563 1.000 0.500 C 0.395 ? Z: 6 2.236 1.333 0.299 0.380 1.000 0.400 N 0.656 Z: 11 12.021 1.767 0.268 0.837 1.000 0.900 CB 1.269 Z: 18 27.918 1.886 0.865 0.933 1.000 0.882 CB 1.343 18 residues pruned to eliminate duplicates Z: 10 11.897 1.808 0.704 0.610 0.889 0.444 N 1.305 10 residues pruned to eliminate duplicates Z: 12 21.747 1.825 0.677 0.916 1.000 0.727 N 1.513 12 residues pruned to eliminate duplicates Z: 7 3.154 1.575 0.240 0.400 1.000 0.833 CB 0.732 Z: 7 5.972 1.592 0.788 0.656 0.667 0.667 CA 1.112 Z: 12 4.407 1.567 0.034 0.864 1.000 0.727 CB 0.601 Z: 9 9.983 1.829 0.130 0.861 1.000 0.875 CB 1.255 9 residues pruned to eliminate duplicates Z: 21 25.808 1.799 0.866 0.893 0.950 0.550 CB 1.299 21 residues pruned to eliminate duplicates Z: 9 10.335 1.639 0.792 0.841 1.000 0.750 CB 0.928 9 residues pruned to eliminate duplicates Z: 13 12.964 1.595 0.560 0.868 1.000 0.833 CB 1.099 13 residues pruned to eliminate duplicates Z: 21 13.701 1.628 0.572 0.520 0.950 0.650 CB 1.235 22 residues pruned to eliminate duplicates Z: 11 22.489 1.991 0.754 0.843 1.000 0.500 N 1.517 11 residues pruned to eliminate duplicates Z: 13 16.432 1.769 0.870 0.759 0.917 0.583 CB 1.242 12 residues pruned to eliminate duplicates Z: 13 18.041 1.826 0.397 0.852 1.000 0.917 N 1.511 13 residues pruned to eliminate duplicates Z: 14 13.572 1.738 0.569 0.785 0.923 0.615 CB 1.164 14 residues pruned to eliminate duplicates Z: 8 5.535 1.444 0.451 0.822 0.857 0.714 CB 0.881 8 residues pruned to eliminate duplicates Z: 12 15.778 1.699 0.579 0.866 1.000 0.818 CB 1.298 12 residues pruned to eliminate duplicates Z: 22 27.564 1.789 0.759 0.863 0.952 0.762 CB 1.472 22 residues pruned to eliminate duplicates Z: 17 24.232 1.815 0.539 0.910 1.000 0.875 CB 1.538 17 residues pruned to eliminate duplicates Z: 13 21.005 1.870 1.004 0.841 0.917 0.833 CB 1.316 14 residues pruned to eliminate duplicates Z: 16 16.723 1.885 0.458 0.828 1.000 0.800 CB 1.182 19 residues pruned to eliminate duplicates Z: 16 24.829 1.885 0.525 0.906 1.000 0.933 N 1.585 16 residues pruned to eliminate duplicates Z: 15 17.203 1.756 0.601 0.832 1.000 0.643 CB 1.228 14 residues pruned to eliminate duplicates Z: 8 3.899 1.327 0.218 0.652 0.857 0.571 N 0.924 Z: 10 8.291 1.617 0.132 0.854 1.000 0.889 CB 1.115 10 residues pruned to eliminate duplicates Z: 21 20.545 1.776 0.497 0.818 1.000 0.650 CB 1.311 21 residues pruned to eliminate duplicates Z: 9 6.822 1.526 0.853 0.725 1.000 0.750 CB 0.696 Z: 18 10.013 1.671 0.452 0.355 0.882 0.529 CB 1.326 18 residues pruned to eliminate duplicates Z: 13 20.167 1.847 0.571 0.901 1.000 0.917 CB 1.432 13 residues pruned to eliminate duplicates Z: 19 22.591 1.800 0.649 0.902 0.944 0.722 CB 1.354 19 residues pruned to eliminate duplicates Z: 7 2.202 1.190 0.663 0.335 0.667 0.500 O 0.816 Z: 16 14.769 1.743 0.794 0.903 0.933 0.733 CB 0.931 16 residues pruned to eliminate duplicates Z: 7 4.326 1.780 0.716 0.249 0.667 0.333 CB 1.157 Z: 6 7.919 1.798 0.442 0.864 1.000 1.000 CB 1.002 6 residues pruned to eliminate duplicates Z: 13 22.773 1.822 0.850 0.834 1.000 0.750 CB 1.462 13 residues pruned to eliminate duplicates Z: 13 17.944 1.959 0.513 0.796 1.000 0.583 CB 1.348 13 residues pruned to eliminate duplicates Z: 9 2.197 1.175 0.918 0.245 0.750 0.375 N 0.617 Z: 8 5.468 1.603 0.379 0.832 1.000 1.000 CB 0.702 Z: 14 19.287 1.713 0.645 0.849 1.000 0.692 CA 1.407 13 residues pruned to eliminate duplicates Z: 13 11.594 1.632 0.400 0.796 0.917 0.500 CB 1.233 13 residues pruned to eliminate duplicates Z: 21 11.865 1.642 0.448 0.862 1.000 0.800 CB 0.820 21 residues pruned to eliminate duplicates Z: 6 2.225 1.512 0.369 0.346 0.600 0.400 N 0.948 Z: 14 14.045 1.770 0.346 0.872 0.923 0.846 CB 1.291 14 residues pruned to eliminate duplicates Z: 18 24.794 1.816 0.801 0.792 0.941 0.706 N 1.512 19 residues pruned to eliminate duplicates Z: 13 16.128 1.784 0.606 0.775 0.917 0.917 N 1.390 13 residues pruned to eliminate duplicates Z: 13 11.182 1.801 0.230 0.878 1.000 0.667 CB 1.057 13 residues pruned to eliminate duplicates Z: 7 3.051 1.359 0.394 0.472 0.833 0.833 CB 0.812 Z: 20 20.007 1.848 0.985 0.912 0.895 0.579 CB 0.990 17 residues pruned to eliminate duplicates Z: 11 19.165 1.945 0.892 0.905 0.900 0.600 CB 1.302 11 residues pruned to eliminate duplicates Z: 10 11.601 1.661 0.564 0.851 1.000 0.778 CB 1.102 9 residues pruned to eliminate duplicates Z: 13 15.863 1.823 0.433 0.906 0.917 0.833 CB 1.359 13 residues pruned to eliminate duplicates Z: 12 13.232 1.682 0.295 0.840 1.000 0.909 CB 1.367 11 residues pruned to eliminate duplicates Z: 17 13.784 1.851 0.435 0.850 0.938 0.688 CB 1.025 17 residues pruned to eliminate duplicates Z: 23 17.088 1.785 0.785 0.904 0.909 0.636 CB 0.895 23 residues pruned to eliminate duplicates Z: 11 19.918 1.911 0.532 0.909 1.000 0.900 O 1.527 11 residues pruned to eliminate duplicates Z: 14 9.954 1.848 0.354 0.454 0.846 0.615 CB 1.368 6 residues pruned to eliminate duplicates Z: 17 23.851 1.761 0.953 0.853 1.000 0.625 CB 1.282 17 residues pruned to eliminate duplicates Z: 13 15.096 1.922 0.376 0.750 1.000 0.417 CB 1.318 13 residues pruned to eliminate duplicates 6 1.783 1.231 0.571 0.432 0.600 0.400 CB 0.737 ? Z: 6 3.403 1.698 0.528 0.858 1.000 0.800 CB 0.432 Z: 13 8.948 1.640 0.782 0.440 0.833 0.583 CB 1.128 13 residues pruned to eliminate duplicates Z: 14 16.388 1.831 0.768 0.738 0.846 0.615 CB 1.340 14 residues pruned to eliminate duplicates Z: 18 12.803 1.799 0.418 0.721 0.941 0.706 CB 1.059 18 residues pruned to eliminate duplicates Z: 11 15.323 1.905 0.663 0.760 0.900 0.700 CB 1.350 11 residues pruned to eliminate duplicates Z: 8 9.171 1.623 1.022 0.894 1.000 1.000 CB 0.758 8 residues pruned to eliminate duplicates Z: 13 16.569 1.890 0.479 0.832 1.000 0.833 CB 1.284 13 residues pruned to eliminate duplicates Z: 11 13.667 1.713 0.746 0.822 0.900 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 8 7.785 1.865 0.403 0.721 0.857 0.571 CB 1.075 8 residues pruned to eliminate duplicates Z: 13 11.330 1.623 0.388 0.867 1.000 0.667 CB 1.063 13 residues pruned to eliminate duplicates Z: 16 11.781 1.790 0.503 0.848 0.933 0.867 CB 0.899 16 residues pruned to eliminate duplicates Z: 20 23.221 1.811 0.593 0.881 1.000 0.684 CB 1.337 20 residues pruned to eliminate duplicates Z: 7 4.367 1.360 0.446 0.397 1.000 0.333 O 1.011 Z: 6 4.451 1.564 0.355 0.300 1.000 0.400 CB 1.175 Z: 19 12.648 1.780 0.765 0.450 0.833 0.556 CB 1.198 19 residues pruned to eliminate duplicates Z: 25 13.778 1.641 0.717 0.580 0.833 0.500 CB 1.109 28 residues pruned to eliminate duplicates Z: 10 10.147 1.628 0.875 0.833 0.889 0.667 CB 0.935 10 residues pruned to eliminate duplicates Z: 16 23.186 1.739 0.943 0.875 1.000 0.867 CB 1.288 16 residues pruned to eliminate duplicates Z: 6 2.878 1.778 0.361 0.454 0.600 0.400 CB 0.930 Z: 15 26.117 1.835 0.759 0.919 1.000 0.857 N 1.524 15 residues pruned to eliminate duplicates Z: 12 19.901 1.875 0.844 0.840 1.000 0.909 CB 1.295 12 residues pruned to eliminate duplicates Z: 8 2.435 1.498 0.305 0.603 0.714 0.429 CB 0.598 Z: 18 20.719 1.810 0.412 0.880 1.000 0.647 CB 1.425 18 residues pruned to eliminate duplicates Z: 8 13.984 1.754 0.544 0.910 1.000 0.857 CB 1.384 8 residues pruned to eliminate duplicates Z: 19 25.872 1.832 0.839 0.927 1.000 0.722 CB 1.268 19 residues pruned to eliminate duplicates Z: 8 3.575 1.371 0.232 0.715 1.000 0.429 CB 0.658 8 residues pruned to eliminate duplicates Z: 7 3.250 1.623 0.147 0.831 1.000 1.000 CB 0.536 Z: 13 22.797 1.856 0.675 0.842 1.000 0.750 CB 1.578 13 residues pruned to eliminate duplicates Z: 8 5.571 1.480 0.264 0.751 1.000 0.571 CB 0.899 8 residues pruned to eliminate duplicates Z: 17 12.195 1.731 0.453 0.565 0.938 0.625 CB 1.215 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.128 1.515 0.610 0.570 0.875 0.625 CB 0.794 Z: 15 8.227 1.598 0.753 0.809 1.000 0.714 CB 0.599 9 residues pruned to eliminate duplicates Z: 13 8.352 1.719 0.581 0.829 1.000 0.667 CB 0.668 13 residues pruned to eliminate duplicates Z: 13 8.810 1.632 0.511 0.772 0.917 0.583 CB 0.885 14 residues pruned to eliminate duplicates Z: 11 14.996 1.947 0.400 0.801 0.900 0.900 CB 1.486 11 residues pruned to eliminate duplicates Z: 13 12.705 1.939 0.428 0.754 0.917 0.750 CB 1.153 13 residues pruned to eliminate duplicates Z: 10 12.300 1.928 0.319 0.793 1.000 0.889 CB 1.248 10 residues pruned to eliminate duplicates Z: 33 11.375 1.719 0.562 0.463 0.750 0.406 CB 1.036 21 residues pruned to eliminate duplicates Z: 12 13.236 1.998 0.390 0.695 0.909 0.636 CB 1.323 12 residues pruned to eliminate duplicates Z: 12 15.458 1.970 0.755 0.708 0.818 0.545 CB 1.364 12 residues pruned to eliminate duplicates Z: 12 13.389 1.940 0.626 0.795 0.909 0.727 CB 1.088 12 residues pruned to eliminate duplicates Z: 13 12.847 1.930 0.388 0.687 0.917 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 12 14.544 1.942 0.503 0.771 1.000 0.818 CB 1.182 12 residues pruned to eliminate duplicates Z: 13 17.547 1.953 0.707 0.732 1.000 0.667 CB 1.233 21 residues pruned to eliminate duplicates Z: 15 12.933 1.892 0.516 0.713 1.000 0.571 CB 0.993 15 residues pruned to eliminate duplicates Z: 7 5.766 1.747 0.216 0.466 0.833 0.667 CB 1.376 7 residues pruned to eliminate duplicates Z: 16 7.275 1.720 0.308 0.609 0.800 0.600 CB 0.941 14 residues pruned to eliminate duplicates Z: 8 13.990 1.694 0.803 0.808 1.000 0.429 CB 1.324 8 residues pruned to eliminate duplicates Z: 8 13.561 1.701 0.673 0.895 1.000 1.000 CB 1.291 8 residues pruned to eliminate duplicates Z: 8 9.428 1.738 0.724 0.720 1.000 0.571 CB 0.975 8 residues pruned to eliminate duplicates Z: 7 8.232 1.601 0.900 0.695 0.833 0.333 CB 1.109 7 residues pruned to eliminate duplicates Z: 11 6.236 1.587 0.449 0.437 0.700 0.400 N 1.308 10 residues pruned to eliminate duplicates Z: 13 17.752 1.853 0.404 0.911 1.000 0.917 CB 1.397 13 residues pruned to eliminate duplicates Z: 16 11.873 1.677 0.404 0.727 0.800 0.733 CB 1.327 16 residues pruned to eliminate duplicates Z: 14 15.091 1.813 0.471 0.825 0.923 0.846 CB 1.283 14 residues pruned to eliminate duplicates Z: 12 10.222 1.721 0.443 0.732 0.818 0.636 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 19.931 1.899 0.558 0.913 1.000 0.909 CB 1.438 12 residues pruned to eliminate duplicates Z: 14 16.811 1.772 0.555 0.841 0.846 0.846 CB 1.492 14 residues pruned to eliminate duplicates Z: 14 19.526 1.888 0.485 0.853 1.000 0.769 CB 1.428 14 residues pruned to eliminate duplicates Z: 13 20.577 1.844 0.666 0.831 1.000 0.750 CB 1.453 13 residues pruned to eliminate duplicates Z: 14 16.519 1.752 0.558 0.781 0.923 0.615 CB 1.420 14 residues pruned to eliminate duplicates Z: 15 15.064 1.795 0.420 0.761 0.929 0.571 CB 1.349 15 residues pruned to eliminate duplicates Z: 12 18.260 1.916 0.536 0.886 0.909 0.818 CB 1.485 12 residues pruned to eliminate duplicates Z: 15 16.211 1.739 0.507 0.820 0.857 0.643 CB 1.461 15 residues pruned to eliminate duplicates Z: 20 17.314 1.962 0.556 0.635 0.842 0.737 CB 1.361 20 residues pruned to eliminate duplicates Z: 23 27.105 2.014 0.762 0.740 0.909 0.636 CB 1.445 23 residues pruned to eliminate duplicates Z: 25 24.423 1.903 0.687 0.742 0.875 0.500 CB 1.430 25 residues pruned to eliminate duplicates Z: 26 19.112 1.938 0.541 0.663 0.880 0.680 CB 1.250 26 residues pruned to eliminate duplicates Z: 27 20.353 1.930 0.578 0.605 0.885 0.654 CB 1.340 27 residues pruned to eliminate duplicates Z: 25 20.530 1.991 0.711 0.665 0.792 0.417 CB 1.334 25 residues pruned to eliminate duplicates Z: 32 21.954 1.878 0.511 0.710 0.839 0.419 CB 1.370 30 residues pruned to eliminate duplicates Z: 12 22.214 1.999 0.542 0.864 1.000 0.636 CB 1.593 12 residues pruned to eliminate duplicates Z: 13 18.805 1.760 0.608 0.831 1.000 0.583 CB 1.441 13 residues pruned to eliminate duplicates Z: 28 23.531 1.918 0.710 0.605 0.926 0.556 CB 1.350 27 residues pruned to eliminate duplicates Z: 15 22.392 1.861 0.855 0.712 1.000 0.643 CB 1.431 14 residues pruned to eliminate duplicates Z: 25 26.270 1.885 0.746 0.782 0.958 0.708 CB 1.326 25 residues pruned to eliminate duplicates Z: 27 24.621 1.924 0.716 0.623 0.923 0.500 CB 1.411 28 residues pruned to eliminate duplicates Z: 11 17.086 1.804 0.707 0.773 1.000 0.500 CB 1.379 11 residues pruned to eliminate duplicates Z: 27 26.265 1.966 0.887 0.637 0.962 0.654 CB 1.270 27 residues pruned to eliminate duplicates Z: 13 17.242 1.803 0.792 0.899 1.000 0.833 CB 1.101 13 residues pruned to eliminate duplicates Z: 26 22.094 1.925 0.668 0.682 0.960 0.440 CB 1.213 26 residues pruned to eliminate duplicates Z: 27 23.281 1.901 0.624 0.739 0.923 0.423 CB 1.293 27 residues pruned to eliminate duplicates Z: 26 26.519 1.940 0.827 0.792 0.920 0.640 CB 1.259 26 residues pruned to eliminate duplicates Z: 30 24.850 1.884 0.681 0.686 0.897 0.517 CB 1.371 30 residues pruned to eliminate duplicates Z: 14 18.887 1.803 0.961 0.924 1.000 0.462 CB 1.041 14 residues pruned to eliminate duplicates Z: 16 12.643 1.769 0.696 0.719 0.733 0.533 N 1.217 16 residues pruned to eliminate duplicates Z: 32 29.168 1.935 0.684 0.829 0.935 0.677 CB 1.293 35 residues pruned to eliminate duplicates Z: 18 16.758 1.738 0.765 0.894 0.941 0.647 CB 1.010 16 residues pruned to eliminate duplicates Z: 23 18.152 1.725 0.789 0.875 1.000 0.545 CB 0.913 23 residues pruned to eliminate duplicates Z: 33 29.827 1.919 0.753 0.839 0.969 0.750 CB 1.208 33 residues pruned to eliminate duplicates Z: 22 24.204 1.852 0.916 0.930 1.000 0.762 CB 1.042 21 residues pruned to eliminate duplicates Z: 23 15.612 1.777 0.784 0.870 0.864 0.455 CB 0.887 23 residues pruned to eliminate duplicates Z: 25 18.470 1.770 0.770 0.785 0.875 0.500 CB 1.070 25 residues pruned to eliminate duplicates Z: 49 23.805 1.809 0.688 0.653 0.833 0.625 CB 1.171 47 residues pruned to eliminate duplicates Z: 34 23.613 1.786 0.848 0.831 0.879 0.667 CB 1.064 34 residues pruned to eliminate duplicates Z: 10 10.173 1.777 0.900 0.833 0.889 0.778 CB 0.848 10 residues pruned to eliminate duplicates Z: 10 10.147 1.758 0.671 0.798 0.889 0.889 CB 0.998 10 residues pruned to eliminate duplicates Z: 23 12.839 1.738 0.450 0.688 0.909 0.545 CB 1.006 23 residues pruned to eliminate duplicates Z: 18 6.514 1.559 0.881 0.553 0.765 0.412 CB 0.669 18 residues pruned to eliminate duplicates Z: 38 20.281 1.806 0.667 0.593 0.892 0.541 CB 1.136 41 residues pruned to eliminate duplicates Z: 17 14.423 1.792 0.343 0.672 0.938 0.688 CB 1.363 17 residues pruned to eliminate duplicates Z: 19 10.119 1.657 0.448 0.513 0.889 0.556 CB 1.104 19 residues pruned to eliminate duplicates Z: 19 10.323 1.751 0.467 0.463 0.722 0.500 CB 1.361 19 residues pruned to eliminate duplicates Z: 15 10.952 1.766 0.505 0.637 0.857 0.571 CB 1.130 15 residues pruned to eliminate duplicates Z: 50 30.302 1.833 0.753 0.740 0.939 0.592 CB 1.157 50 residues pruned to eliminate duplicates Z: 21 8.244 1.674 0.510 0.521 0.800 0.400 CB 0.893 21 residues pruned to eliminate duplicates Z: 12 12.092 1.797 0.365 0.681 0.909 0.545 N 1.385 12 residues pruned to eliminate duplicates Z: 13 12.062 1.780 0.506 0.639 0.833 0.500 CB 1.369 13 residues pruned to eliminate duplicates Z: 16 10.747 1.752 0.554 0.602 0.800 0.200 CB 1.155 16 residues pruned to eliminate duplicates Z: 57 26.569 1.845 0.595 0.663 0.875 0.589 CB 1.185 57 residues pruned to eliminate duplicates Z: 31 16.044 1.838 0.563 0.509 0.767 0.433 CB 1.317 31 residues pruned to eliminate duplicates Z: 14 14.742 1.903 0.562 0.518 0.923 0.462 CB 1.464 14 residues pruned to eliminate duplicates Z: 19 8.778 1.852 0.462 0.393 0.778 0.500 CB 1.100 19 residues pruned to eliminate duplicates Z: 59 20.310 1.763 0.616 0.550 0.828 0.483 CB 1.078 59 residues pruned to eliminate duplicates Z: 28 15.288 1.822 0.407 0.517 0.852 0.519 CB 1.325 28 residues pruned to eliminate duplicates Z: 53 24.066 1.858 0.562 0.662 0.846 0.500 CB 1.170 53 residues pruned to eliminate duplicates Z: 23 9.885 1.827 0.408 0.416 0.727 0.318 CB 1.229 23 residues pruned to eliminate duplicates Z: 20 13.585 1.925 0.602 0.504 0.789 0.474 CB 1.276 20 residues pruned to eliminate duplicates Z: 22 12.013 1.889 0.291 0.435 0.857 0.429 CB 1.342 22 residues pruned to eliminate duplicates Z: 15 10.810 1.965 0.382 0.437 0.786 0.500 CB 1.445 15 residues pruned to eliminate duplicates Z: 18 19.997 1.975 0.471 0.630 0.941 0.588 CB 1.569 18 residues pruned to eliminate duplicates Z: 26 18.324 1.895 0.503 0.539 0.880 0.640 CB 1.407 26 residues pruned to eliminate duplicates Z: 16 18.908 1.930 0.827 0.648 0.867 0.733 CB 1.391 16 residues pruned to eliminate duplicates Z: 16 18.736 1.969 0.757 0.646 0.867 0.600 CB 1.408 16 residues pruned to eliminate duplicates Z: 21 18.786 1.960 0.583 0.569 0.900 0.650 CB 1.408 21 residues pruned to eliminate duplicates Z: 68 32.890 1.852 0.762 0.645 0.896 0.582 CB 1.201 68 residues pruned to eliminate duplicates Z: 16 14.584 1.973 0.575 0.634 0.800 0.533 CB 1.336 16 residues pruned to eliminate duplicates Z: 21 19.340 1.965 0.533 0.566 0.900 0.650 CB 1.496 21 residues pruned to eliminate duplicates Z: 20 15.818 1.900 0.515 0.535 0.842 0.474 CB 1.447 20 residues pruned to eliminate duplicates Z: 25 16.013 1.817 0.535 0.573 0.833 0.542 CB 1.310 25 residues pruned to eliminate duplicates Z: 13 7.945 1.519 0.547 0.633 0.917 0.583 CB 0.940 20 residues pruned to eliminate duplicates Z: 9 8.638 1.720 0.241 0.839 1.000 0.625 CB 1.068 8 residues pruned to eliminate duplicates Z: 8 7.913 1.715 0.253 0.889 1.000 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 23 13.370 1.739 0.412 0.592 0.909 0.682 CB 1.170 23 residues pruned to eliminate duplicates Z: 18 12.870 1.721 0.355 0.697 1.000 0.765 CB 1.119 18 residues pruned to eliminate duplicates Z: 29 19.362 1.780 0.310 0.811 0.964 0.750 CB 1.241 29 residues pruned to eliminate duplicates Z: 24 17.255 1.748 0.361 0.769 0.957 0.870 CB 1.246 24 residues pruned to eliminate duplicates Z: 31 22.993 1.771 0.404 0.760 1.000 0.633 CB 1.339 31 residues pruned to eliminate duplicates Z: 18 14.304 1.725 0.341 0.706 1.000 0.882 CB 1.244 18 residues pruned to eliminate duplicates Z: 29 23.842 1.781 0.501 0.807 0.964 0.786 CB 1.338 29 residues pruned to eliminate duplicates Z: 27 21.942 1.782 0.425 0.827 1.000 0.846 CB 1.277 27 residues pruned to eliminate duplicates Z: 28 21.325 1.770 0.333 0.840 1.000 0.852 CB 1.297 28 residues pruned to eliminate duplicates Z: 20 12.427 1.611 0.425 0.661 0.947 0.526 CB 1.129 20 residues pruned to eliminate duplicates Z: 27 14.722 1.683 0.461 0.692 0.923 0.692 CB 1.067 27 residues pruned to eliminate duplicates Z: 29 21.421 1.746 0.546 0.797 0.964 0.714 CB 1.198 29 residues pruned to eliminate duplicates Z: 29 21.821 1.789 0.446 0.763 0.964 0.821 CB 1.309 29 residues pruned to eliminate duplicates Z: 21 21.007 1.798 0.503 0.869 0.950 0.750 CB 1.336 21 residues pruned to eliminate duplicates Z: 33 23.536 1.739 0.609 0.720 0.969 0.781 CB 1.258 33 residues pruned to eliminate duplicates Z: 22 21.549 1.736 0.625 0.764 0.952 0.524 CB 1.385 22 residues pruned to eliminate duplicates Z: 22 19.955 1.774 0.630 0.705 0.905 0.667 CB 1.382 22 residues pruned to eliminate duplicates Z: 21 20.963 1.769 0.710 0.684 0.900 0.700 CB 1.453 21 residues pruned to eliminate duplicates Z: 30 19.727 1.745 0.539 0.673 0.828 0.690 CB 1.405 30 residues pruned to eliminate duplicates Z: 42 23.711 1.716 0.605 0.624 0.927 0.634 CB 1.291 44 residues pruned to eliminate duplicates Z: 21 25.480 1.768 0.705 0.891 1.000 0.900 CB 1.358 21 residues pruned to eliminate duplicates Z: 28 24.864 1.808 0.643 0.830 0.926 0.704 CB 1.308 28 residues pruned to eliminate duplicates Z: 26 24.910 1.755 0.710 0.817 0.960 0.720 CB 1.313 26 residues pruned to eliminate duplicates Z: 19 27.244 1.835 0.792 0.928 1.000 0.889 CB 1.368 19 residues pruned to eliminate duplicates Z: 10 7.696 1.606 0.786 0.501 0.778 0.556 CB 1.149 10 residues pruned to eliminate duplicates Z: 8 8.819 1.846 0.559 0.710 0.714 0.286 CB 1.340 8 residues pruned to eliminate duplicates Z: 11 14.437 1.756 0.591 0.798 1.000 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 8 10.224 1.885 0.557 0.561 0.857 0.429 CB 1.447 8 residues pruned to eliminate duplicates Z: 9 14.686 1.751 0.875 0.772 1.000 0.500 CB 1.244 9 residues pruned to eliminate duplicates Z: 10 13.053 1.777 0.579 0.829 1.000 0.778 CB 1.167 10 residues pruned to eliminate duplicates Z: 9 11.257 1.757 0.777 0.881 1.000 0.875 CB 0.923 9 residues pruned to eliminate duplicates Z: 12 7.849 1.676 0.495 0.641 1.000 0.818 CB 0.828 12 residues pruned to eliminate duplicates Z: 15 5.452 1.530 0.642 0.442 0.786 0.571 CB 0.784 15 residues pruned to eliminate duplicates Z: 13 6.055 1.472 0.586 0.312 0.833 0.417 CB 1.107 13 residues pruned to eliminate duplicates Z: 32 23.300 1.775 0.673 0.679 0.871 0.581 CB 1.372 32 residues pruned to eliminate duplicates Z: 23 7.897 1.531 0.473 0.436 0.864 0.409 CB 0.923 23 residues pruned to eliminate duplicates Z: 18 9.653 1.560 0.570 0.492 0.882 0.529 CB 1.092 18 residues pruned to eliminate duplicates Z: 34 27.122 1.803 0.648 0.770 0.970 0.727 CB 1.290 34 residues pruned to eliminate duplicates Z: 27 16.674 1.740 0.509 0.640 0.923 0.692 CB 1.184 27 residues pruned to eliminate duplicates Z: 34 24.472 1.798 0.563 0.748 0.909 0.667 CB 1.337 34 residues pruned to eliminate duplicates Z: 25 17.417 1.749 0.608 0.594 0.958 0.583 CB 1.205 25 residues pruned to eliminate duplicates Z: 25 20.726 1.770 0.725 0.656 0.917 0.625 CB 1.308 25 residues pruned to eliminate duplicates Z: 28 15.613 1.628 0.736 0.497 0.889 0.556 CB 1.200 28 residues pruned to eliminate duplicates Z: 18 8.373 1.528 0.590 0.403 0.824 0.412 CB 1.124 18 residues pruned to eliminate duplicates Z: 36 25.439 1.782 0.577 0.723 0.943 0.629 CB 1.327 36 residues pruned to eliminate duplicates Z: 28 18.373 1.733 0.571 0.601 0.926 0.667 CB 1.275 28 residues pruned to eliminate duplicates Z: 21 14.182 1.728 0.628 0.612 0.850 0.650 CB 1.193 21 residues pruned to eliminate duplicates Z: 26 18.796 1.746 0.707 0.605 0.920 0.680 CB 1.240 26 residues pruned to eliminate duplicates Z: 29 20.830 1.727 0.708 0.573 0.929 0.500 CB 1.340 29 residues pruned to eliminate duplicates Z: 25 13.376 1.694 0.600 0.488 0.875 0.417 CB 1.165 25 residues pruned to eliminate duplicates Z: 34 26.990 1.818 0.585 0.760 0.970 0.636 CB 1.335 34 residues pruned to eliminate duplicates Z: 32 19.416 1.738 0.440 0.642 0.935 0.452 CB 1.305 32 residues pruned to eliminate duplicates Z: 35 28.704 1.796 0.577 0.786 0.941 0.676 CB 1.436 35 residues pruned to eliminate duplicates Z: 30 29.695 1.780 0.693 0.773 0.966 0.517 CB 1.489 30 residues pruned to eliminate duplicates Z: 35 23.017 1.785 0.479 0.715 0.941 0.618 CB 1.307 35 residues pruned to eliminate duplicates Z: 33 24.791 1.792 0.504 0.716 0.938 0.656 CB 1.427 33 residues pruned to eliminate duplicates Z: 32 23.722 1.780 0.660 0.656 0.935 0.613 CB 1.333 32 residues pruned to eliminate duplicates Z: 34 23.302 1.770 0.630 0.706 0.909 0.667 CB 1.282 34 residues pruned to eliminate duplicates Z: 35 25.999 1.761 0.765 0.695 0.912 0.735 CB 1.316 35 residues pruned to eliminate duplicates Z: 17 14.543 1.747 0.645 0.760 0.812 0.688 N 1.236 17 residues pruned to eliminate duplicates Z: 38 27.742 1.760 0.701 0.706 0.946 0.622 CB 1.336 38 residues pruned to eliminate duplicates Z: 37 24.730 1.766 0.631 0.703 0.889 0.611 CB 1.337 37 residues pruned to eliminate duplicates Z: 34 26.274 1.806 0.642 0.740 0.939 0.667 CB 1.324 34 residues pruned to eliminate duplicates Z: 34 30.014 1.818 0.728 0.775 0.939 0.788 CB 1.389 34 residues pruned to eliminate duplicates Z: 37 28.150 1.757 0.732 0.734 0.972 0.667 CB 1.286 37 residues pruned to eliminate duplicates Z: 16 20.349 1.788 0.677 0.790 0.933 0.867 CB 1.455 16 residues pruned to eliminate duplicates Z: 17 9.341 1.677 0.285 0.736 0.812 0.750 CB 1.079 17 residues pruned to eliminate duplicates Z: 18 9.787 1.672 0.423 0.600 0.882 0.529 CB 1.028 18 residues pruned to eliminate duplicates Z: 10 6.988 1.584 0.373 0.507 0.889 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 21 16.327 1.710 0.561 0.683 1.000 0.650 CB 1.157 14 residues pruned to eliminate duplicates Z: 14 13.534 1.694 0.494 0.887 1.000 0.692 CB 1.069 14 residues pruned to eliminate duplicates Z: 15 12.850 1.749 0.467 0.756 0.929 0.643 CB 1.147 15 residues pruned to eliminate duplicates Z: 14 13.699 1.760 0.547 0.826 0.923 0.692 CB 1.140 14 residues pruned to eliminate duplicates Z: 14 11.486 1.726 0.436 0.772 0.846 0.692 CB 1.195 14 residues pruned to eliminate duplicates Z: 15 13.978 1.717 0.640 0.739 0.929 0.714 CB 1.153 15 residues pruned to eliminate duplicates Z: 14 12.279 1.748 0.493 0.772 0.923 0.385 CB 1.112 14 residues pruned to eliminate duplicates Z: 13 12.986 1.795 0.490 0.797 1.000 0.500 CB 1.081 13 residues pruned to eliminate duplicates Z: 6 3.606 1.680 0.212 0.366 1.000 0.400 CB 0.915 5 residues pruned to eliminate duplicates Z: 16 13.192 1.683 0.547 0.840 1.000 0.400 CB 0.976 16 residues pruned to eliminate duplicates Z: 6 4.021 1.912 -0.286 0.763 1.000 1.000 CB 1.043 6 residues pruned to eliminate duplicates Z: 17 12.869 1.867 0.214 0.788 0.938 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 7 5.301 1.923 -0.280 0.798 1.000 0.500 CB 1.205 7 residues pruned to eliminate duplicates Z: 9 3.904 1.737 0.220 0.566 0.625 0.375 CB 0.978 9 residues pruned to eliminate duplicates Z: 17 14.559 1.893 0.286 0.776 0.938 0.562 CB 1.251 17 residues pruned to eliminate duplicates Z: 16 17.077 1.903 0.353 0.801 1.000 0.733 CB 1.316 16 residues pruned to eliminate duplicates Z: 12 13.309 1.781 0.345 0.829 0.909 0.636 N 1.387 12 residues pruned to eliminate duplicates Z: 12 13.950 1.851 0.407 0.892 0.909 0.909 N 1.276 12 residues pruned to eliminate duplicates Z: 17 12.383 1.786 0.249 0.764 0.938 0.625 CB 1.171 17 residues pruned to eliminate duplicates Z: 11 10.834 1.842 0.567 0.662 0.800 0.600 N 1.277 11 residues pruned to eliminate duplicates Z: 16 15.921 1.921 0.258 0.862 1.000 0.867 CB 1.249 16 residues pruned to eliminate duplicates Z: 17 15.190 1.906 0.316 0.809 0.938 0.688 CB 1.233 17 residues pruned to eliminate duplicates Z: 18 15.108 1.887 0.378 0.771 0.941 0.706 CB 1.177 18 residues pruned to eliminate duplicates Z: 21 12.822 1.814 0.364 0.685 0.850 0.550 CB 1.150 21 residues pruned to eliminate duplicates Z: 13 11.122 1.886 0.656 0.652 0.917 0.750 CB 0.973 13 residues pruned to eliminate duplicates Z: 33 17.028 1.868 0.295 0.687 0.906 0.625 CB 1.157 31 residues pruned to eliminate duplicates Z: 17 9.692 1.694 0.423 0.699 0.938 0.500 CB 0.894 17 residues pruned to eliminate duplicates Z: 10 6.242 1.825 0.432 0.501 1.000 0.222 CB 0.796 10 residues pruned to eliminate duplicates Z: 37 16.453 1.814 0.486 0.559 0.861 0.417 CB 1.116 35 residues pruned to eliminate duplicates Z: 12 11.554 1.860 0.673 0.772 0.727 0.636 CB 1.210 12 residues pruned to eliminate duplicates Z: 27 16.338 1.844 0.693 0.607 0.846 0.462 CB 1.096 27 residues pruned to eliminate duplicates Z: 17 13.044 1.844 0.716 0.618 0.875 0.625 CB 1.054 17 residues pruned to eliminate duplicates Z: 14 19.132 1.808 0.597 0.773 1.000 0.615 CB 1.443 15 residues pruned to eliminate duplicates Z: 13 20.063 1.875 0.575 0.820 1.000 0.917 CB 1.485 13 residues pruned to eliminate duplicates Z: 21 9.937 1.798 0.574 0.539 0.800 0.450 CB 0.945 21 residues pruned to eliminate duplicates Z: 16 13.175 1.924 0.442 0.577 0.933 0.667 CB 1.221 16 residues pruned to eliminate duplicates Z: 16 14.426 1.903 0.545 0.627 1.000 0.733 CB 1.124 16 residues pruned to eliminate duplicates Z: 13 17.392 1.810 0.680 0.871 1.000 0.917 CB 1.204 13 residues pruned to eliminate duplicates Z: 36 18.177 1.844 0.323 0.675 0.886 0.629 CB 1.210 36 residues pruned to eliminate duplicates Z: 13 6.688 1.674 0.427 0.423 0.833 0.500 CB 1.050 13 residues pruned to eliminate duplicates Z: 8 3.637 1.975 -0.359 0.508 0.857 0.429 CB 1.257 8 residues pruned to eliminate duplicates Z: 16 16.201 1.842 0.260 0.845 1.000 0.467 CB 1.341 16 residues pruned to eliminate duplicates Z: 12 5.508 1.780 0.146 0.618 0.818 0.545 CB 0.890 12 residues pruned to eliminate duplicates Z: 37 17.918 1.840 0.363 0.656 0.889 0.472 CB 1.158 37 residues pruned to eliminate duplicates Z: 15 17.437 1.959 0.398 0.816 0.929 0.786 CB 1.392 15 residues pruned to eliminate duplicates Z: 16 16.569 1.897 0.247 0.742 1.000 0.600 CB 1.456 16 residues pruned to eliminate duplicates Z: 14 12.326 1.805 0.245 0.757 1.000 0.692 CB 1.210 14 residues pruned to eliminate duplicates Z: 9 14.180 1.835 0.449 0.840 1.000 0.875 CB 1.408 9 residues pruned to eliminate duplicates Z: 13 10.335 1.710 0.397 0.620 1.000 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 17 14.847 1.857 0.525 0.673 0.812 0.500 CB 1.375 17 residues pruned to eliminate duplicates Z: 17 18.418 1.891 0.602 0.812 0.938 0.625 CB 1.236 18 residues pruned to eliminate duplicates Z: 9 12.255 1.757 0.466 0.865 1.000 0.875 CB 1.232 9 residues pruned to eliminate duplicates Z: 38 21.784 1.786 0.657 0.687 0.865 0.676 CB 1.179 38 residues pruned to eliminate duplicates Z: 30 19.391 1.785 0.572 0.628 0.897 0.517 CB 1.269 30 residues pruned to eliminate duplicates Z: 25 19.729 1.833 0.416 0.739 0.958 0.583 CB 1.306 24 residues pruned to eliminate duplicates Z: 14 14.609 1.740 0.841 0.657 0.923 0.692 CB 1.184 14 residues pruned to eliminate duplicates Z: 31 24.390 1.753 0.714 0.656 0.967 0.633 CB 1.327 31 residues pruned to eliminate duplicates Z: 31 20.396 1.868 0.534 0.623 0.933 0.567 CB 1.240 31 residues pruned to eliminate duplicates Z: 30 16.583 1.673 0.532 0.532 0.931 0.586 CB 1.250 30 residues pruned to eliminate duplicates Z: 18 17.130 1.857 0.609 0.641 0.882 0.529 CB 1.382 18 residues pruned to eliminate duplicates Z: 33 23.241 1.839 0.596 0.669 0.906 0.594 CB 1.321 33 residues pruned to eliminate duplicates Z: 14 13.239 1.779 0.473 0.557 0.923 0.615 N 1.436 14 residues pruned to eliminate duplicates Z: 21 22.626 1.853 0.680 0.779 0.950 0.750 CB 1.338 21 residues pruned to eliminate duplicates Z: 30 20.219 1.850 0.639 0.619 0.897 0.586 CB 1.235 30 residues pruned to eliminate duplicates Z: 21 18.231 1.806 0.487 0.641 0.950 0.650 N 1.400 21 residues pruned to eliminate duplicates Z: 6 5.948 1.821 0.202 0.513 1.000 0.400 N 1.200 6 residues pruned to eliminate duplicates Z: 33 23.025 1.772 0.617 0.632 1.000 0.562 CB 1.255 33 residues pruned to eliminate duplicates Z: 8 5.715 1.745 0.284 0.452 0.714 0.143 CB 1.417 8 residues pruned to eliminate duplicates Z: 24 17.112 1.771 0.714 0.598 0.870 0.478 N 1.232 24 residues pruned to eliminate duplicates Z: 21 17.217 1.778 0.489 0.586 0.950 0.650 CB 1.410 21 residues pruned to eliminate duplicates Z: 15 10.017 1.663 0.295 0.481 0.857 0.429 CA 1.478 15 residues pruned to eliminate duplicates Z: 21 14.191 1.843 0.407 0.602 0.850 0.550 CB 1.306 21 residues pruned to eliminate duplicates Z: 26 18.292 1.778 0.665 0.650 0.880 0.480 CB 1.220 26 residues pruned to eliminate duplicates Z: 41 25.584 1.774 0.663 0.712 0.975 0.600 CB 1.161 41 residues pruned to eliminate duplicates Z: 34 26.100 1.811 0.695 0.728 0.970 0.727 CB 1.243 34 residues pruned to eliminate duplicates Z: 28 20.140 1.833 0.617 0.675 0.889 0.593 CB 1.252 28 residues pruned to eliminate duplicates Z: 31 21.484 1.766 0.671 0.620 0.867 0.600 CB 1.369 31 residues pruned to eliminate duplicates Z: 59 30.421 1.841 0.593 0.666 0.966 0.655 CB 1.210 59 residues pruned to eliminate duplicates Z: 37 20.810 1.756 0.568 0.594 0.917 0.694 CB 1.256 37 residues pruned to eliminate duplicates Z: 42 30.027 1.830 0.690 0.756 0.927 0.561 CB 1.302 42 residues pruned to eliminate duplicates Z: 41 14.972 1.683 0.447 0.537 0.875 0.550 CB 1.071 41 residues pruned to eliminate duplicates Z: 29 18.133 1.848 0.466 0.689 0.929 0.714 CB 1.146 29 residues pruned to eliminate duplicates Z: 9 10.166 1.794 0.857 0.725 0.750 0.750 CB 1.175 9 residues pruned to eliminate duplicates Z: 15 7.624 1.726 0.909 0.641 0.786 0.357 CB 0.690 15 residues pruned to eliminate duplicates Z: 16 12.097 1.781 0.655 0.788 0.800 0.667 CB 1.028 16 residues pruned to eliminate duplicates Z: 34 22.103 1.728 0.721 0.646 0.879 0.545 CB 1.285 34 residues pruned to eliminate duplicates Z: 16 15.717 1.796 0.800 0.721 0.867 0.600 CB 1.187 16 residues pruned to eliminate duplicates Z: 14 11.905 1.777 0.749 0.698 0.846 0.538 CB 1.048 14 residues pruned to eliminate duplicates Z: 15 9.582 1.727 0.634 0.667 0.786 0.714 CB 0.990 15 residues pruned to eliminate duplicates Z: 17 18.274 1.818 0.989 0.799 0.938 0.688 CB 1.038 17 residues pruned to eliminate duplicates Z: 12 13.713 1.887 0.718 0.730 0.909 0.636 CB 1.140 12 residues pruned to eliminate duplicates Z: 23 10.157 1.778 0.327 0.437 0.818 0.318 CB 1.198 23 residues pruned to eliminate duplicates Z: 27 14.967 1.793 0.416 0.575 0.923 0.769 CB 1.165 41 residues pruned to eliminate duplicates Z: 19 14.175 1.782 0.526 0.561 0.944 0.611 CB 1.227 Z: 12 17.478 1.979 0.662 0.788 0.909 0.727 CB 1.368 17 residues pruned to eliminate duplicates Z: 13 16.286 1.901 0.685 0.756 0.917 0.750 CB 1.275 12 residues pruned to eliminate duplicates Z: 12 19.345 1.989 0.648 0.808 1.000 0.727 CB 1.361 14 residues pruned to eliminate duplicates Z: 13 15.102 1.881 0.472 0.807 0.917 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 13 19.623 1.991 0.533 0.829 1.000 0.750 CB 1.396 12 residues pruned to eliminate duplicates Z: 12 15.228 1.977 0.317 0.806 1.000 0.818 CB 1.350 12 residues pruned to eliminate duplicates Z: 15 14.277 1.939 0.476 0.686 0.857 0.643 CB 1.311 15 residues pruned to eliminate duplicates Z: 18 11.543 1.841 0.245 0.616 0.941 0.588 CB 1.164 18 residues pruned to eliminate duplicates Z: 24 13.486 1.858 0.470 0.599 0.739 0.478 CB 1.268 24 residues pruned to eliminate duplicates Z: 25 15.024 1.893 0.537 0.510 0.833 0.500 CB 1.252 30 residues pruned to eliminate duplicates Z: 7 6.785 1.890 0.533 0.595 0.667 0.500 CB 1.309 7 residues pruned to eliminate duplicates Z: 9 6.772 1.844 0.505 0.338 0.750 0.125 CB 1.372 9 residues pruned to eliminate duplicates Z: 10 8.850 1.732 0.616 0.425 0.889 0.333 CB 1.282 10 residues pruned to eliminate duplicates Z: 11 10.712 1.794 0.611 0.683 0.800 0.500 CB 1.238 11 residues pruned to eliminate duplicates Z: 13 11.935 1.813 0.427 0.808 0.833 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 12 16.483 1.842 0.883 0.805 0.909 0.727 CB 1.208 12 residues pruned to eliminate duplicates Z: 13 16.633 1.742 0.718 0.847 1.000 0.417 CB 1.192 13 residues pruned to eliminate duplicates Z: 13 14.249 1.738 0.757 0.851 0.917 0.750 CB 1.088 13 residues pruned to eliminate duplicates Z: 16 24.811 1.816 0.954 0.750 1.000 0.600 CB 1.444 16 residues pruned to eliminate duplicates Z: 21 20.636 1.859 0.685 0.600 0.900 0.650 CB 1.488 15 residues pruned to eliminate duplicates Z: 14 21.885 1.888 0.578 0.881 1.000 0.846 CB 1.476 14 residues pruned to eliminate duplicates Z: 16 22.011 1.958 0.805 0.753 0.867 0.733 CB 1.481 16 residues pruned to eliminate duplicates Z: 35 21.215 1.882 0.500 0.609 0.941 0.706 CB 1.235 47 residues pruned to eliminate duplicates Z: 14 22.409 1.819 0.682 0.863 1.000 0.769 N 1.490 14 residues pruned to eliminate duplicates Z: 18 14.169 1.818 0.589 0.452 1.000 0.706 CB 1.249 18 residues pruned to eliminate duplicates Z: 20 18.275 1.822 0.814 0.586 0.895 0.789 CB 1.305 20 residues pruned to eliminate duplicates Z: 19 19.113 1.882 0.664 0.638 0.944 0.556 CB 1.338 19 residues pruned to eliminate duplicates Z: 16 24.488 1.979 0.791 0.779 0.933 0.667 CB 1.495 16 residues pruned to eliminate duplicates Z: 14 25.099 1.863 0.842 0.852 1.000 0.615 CB 1.501 14 residues pruned to eliminate duplicates Z: 15 20.596 1.773 0.696 0.887 0.929 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 8 3.499 1.674 0.271 0.213 0.714 0.286 CA 1.221 8 residues pruned to eliminate duplicates 330 residues left after pruning, divided into chains as follows: A: 34 B: 14 C: 14 D: 68 E: 28 F: 12 G: 17 H: 42 I: 69 J: 32 CC for partial structure against native data = 37.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.521, Connect. = 0.688 for dens.mod. cycle 1 = 0.302, Contrast = 0.599, Connect. = 0.716 for dens.mod. cycle 2 = 0.302, Contrast = 0.729, Connect. = 0.752 for dens.mod. cycle 3 = 0.302, Contrast = 0.738, Connect. = 0.752 for dens.mod. cycle 4 = 0.302, Contrast = 0.753, Connect. = 0.754 for dens.mod. cycle 5 = 0.302, Contrast = 0.754, Connect. = 0.755 for dens.mod. cycle 6 = 0.302, Contrast = 0.758, Connect. = 0.756 for dens.mod. cycle 7 = 0.302, Contrast = 0.758, Connect. = 0.757 for dens.mod. cycle 8 TimeTaking 53.15