null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:35:54 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./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 = 0.300, Contrast = 0.302, Connect. = 0.602 for dens.mod. cycle 1 = 0.300, Contrast = 0.442, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.716, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.724, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.728, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.732, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1350 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 356 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 30.583 2.005 1.076 0.877 1.000 0.700 CB 1.688 B: 14 18.459 1.791 0.584 0.871 0.846 0.769 N 1.555 C: 12 22.729 1.847 0.983 0.890 1.000 0.909 CB 1.346 12 residues pruned to eliminate duplicates D: 19 30.512 1.745 1.036 0.904 1.000 0.944 CB 1.442 E: 15 20.859 1.698 0.599 0.914 1.000 0.857 O 1.453 F: 19 27.539 1.735 0.792 0.932 1.000 0.944 CB 1.458 19 residues pruned to eliminate duplicates G: 20 26.261 1.739 0.734 0.881 1.000 0.789 CB 1.447 19 residues pruned to eliminate duplicates H: 12 24.132 1.923 0.675 0.880 1.000 0.818 CA 1.636 12 residues pruned to eliminate duplicates I: 22 26.485 1.757 0.983 0.935 0.952 0.810 CB 1.214 J: 21 22.942 1.769 0.934 0.892 0.950 0.800 CB 1.135 21 residues pruned to eliminate duplicates K: 7 12.616 1.894 0.616 0.830 1.000 0.833 CB 1.264 L: 12 20.547 1.914 0.636 0.875 0.909 0.818 O 1.583 12 residues pruned to eliminate duplicates M: 11 20.320 1.829 0.747 0.914 1.000 1.000 CB 1.422 14 residues pruned to eliminate duplicates N: 23 18.965 1.644 0.847 0.886 0.955 0.636 CB 1.006 O: 12 18.281 1.672 0.992 0.873 1.000 0.818 CB 1.205 P: 14 20.360 1.777 0.575 0.919 1.000 0.846 CB 1.422 11 residues pruned to eliminate duplicates Q: 13 23.823 1.755 1.008 0.895 1.000 0.667 CB 1.399 R: 17 16.478 1.700 0.593 0.882 0.938 0.750 CB 1.175 7 residues pruned to eliminate duplicates S: 8 10.046 1.575 0.565 0.867 0.857 0.571 CB 1.314 T: 12 26.115 1.817 0.960 0.917 1.000 1.000 O 1.561 12 residues pruned to eliminate duplicates U: 14 24.069 1.750 0.824 0.901 1.000 0.923 CA 1.493 15 residues pruned to eliminate duplicates V: 15 20.415 1.743 0.741 0.824 0.929 0.714 CA 1.462 W: 14 17.742 1.674 0.815 0.867 1.000 0.846 CB 1.185 X: 18 29.751 1.765 0.898 0.928 1.000 0.941 CB 1.508 Y: 23 26.589 1.706 0.996 0.865 1.000 0.682 CB 1.220 22 residues pruned to eliminate duplicates Z: 11 20.355 1.800 0.863 0.881 1.000 0.900 CB 1.390 12 residues pruned to eliminate duplicates Z: 13 17.931 1.775 0.721 0.897 1.000 0.833 CB 1.212 Z: 12 17.194 1.798 0.576 0.805 1.000 0.727 CB 1.402 Z: 8 9.026 1.552 0.456 0.789 1.000 0.571 CA 1.171 Z: 20 33.878 1.747 0.976 0.922 1.000 0.895 CB 1.583 18 residues pruned to eliminate duplicates Z: 15 19.725 1.724 0.770 0.799 0.929 0.643 CB 1.432 15 residues pruned to eliminate duplicates Z: 19 30.364 1.769 0.915 0.925 1.000 0.889 CB 1.483 19 residues pruned to eliminate duplicates Z: 12 22.233 1.848 0.964 0.891 1.000 0.909 CB 1.328 13 residues pruned to eliminate duplicates Z: 15 21.516 1.749 0.834 0.817 1.000 0.857 CB 1.362 15 residues pruned to eliminate duplicates Z: 10 14.707 1.808 0.887 0.850 0.889 0.667 CB 1.198 10 residues pruned to eliminate duplicates Z: 21 22.363 1.623 0.975 0.812 0.900 0.650 CB 1.322 21 residues pruned to eliminate duplicates Z: 16 15.456 1.735 0.522 0.866 1.000 0.667 CB 1.106 16 residues pruned to eliminate duplicates Z: 21 27.406 1.714 0.825 0.931 1.000 0.900 O 1.369 21 residues pruned to eliminate duplicates Z: 23 24.956 1.673 1.024 0.900 1.000 0.455 CB 1.122 23 residues pruned to eliminate duplicates Z: 15 19.956 1.744 0.740 0.897 1.000 0.786 CB 1.259 14 residues pruned to eliminate duplicates Z: 10 13.828 1.589 0.719 0.866 1.000 0.667 N 1.236 Z: 13 18.808 1.672 1.121 0.826 1.000 0.833 N 1.155 Z: 12 28.682 2.009 0.859 0.918 1.000 1.000 CB 1.633 11 residues pruned to eliminate duplicates Z: 14 19.015 1.809 0.751 0.893 0.923 0.846 CB 1.295 14 residues pruned to eliminate duplicates Z: 16 16.632 1.671 0.624 0.896 1.000 0.800 CB 1.134 14 residues pruned to eliminate duplicates Z: 14 21.312 1.762 0.648 0.866 1.000 0.846 CB 1.490 13 residues pruned to eliminate duplicates Z: 19 29.728 1.767 0.946 0.916 1.000 0.722 CB 1.440 19 residues pruned to eliminate duplicates Z: 11 28.909 1.962 0.997 0.882 1.000 1.000 CB 1.689 11 residues pruned to eliminate duplicates Z: 16 19.012 1.680 0.982 0.832 0.933 0.733 CB 1.186 16 residues pruned to eliminate duplicates Z: 12 21.131 1.795 0.941 0.837 1.000 0.818 CB 1.368 12 residues pruned to eliminate duplicates Z: 13 14.438 1.592 0.587 0.777 0.917 0.583 CB 1.409 Z: 15 22.340 1.734 0.852 0.876 0.929 0.786 CA 1.454 15 residues pruned to eliminate duplicates Z: 20 16.416 1.666 0.942 0.793 0.789 0.474 CB 1.140 23 residues pruned to eliminate duplicates 6 1.594 1.370 -0.197 0.329 1.000 0.200 CB 0.782 ? Z: 13 16.728 1.816 0.611 0.779 0.917 0.750 CB 1.409 12 residues pruned to eliminate duplicates Z: 13 16.665 1.752 0.811 0.871 1.000 0.750 CB 1.105 13 residues pruned to eliminate duplicates Z: 12 12.849 1.662 0.731 0.859 0.818 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 16 16.377 1.727 0.649 0.887 1.000 0.867 CB 1.070 16 residues pruned to eliminate duplicates Z: 19 15.368 1.660 0.777 0.925 1.000 0.833 CB 0.862 19 residues pruned to eliminate duplicates Z: 11 23.974 1.850 0.853 0.914 1.000 1.000 CB 1.564 11 residues pruned to eliminate duplicates Z: 20 21.677 1.710 0.849 0.893 0.895 0.737 CB 1.262 20 residues pruned to eliminate duplicates Z: 17 30.385 1.804 0.954 0.888 1.000 0.688 N 1.553 17 residues pruned to eliminate duplicates Z: 13 14.493 1.621 0.997 0.791 0.917 0.833 CB 1.093 13 residues pruned to eliminate duplicates Z: 17 16.963 1.666 0.880 0.694 0.875 0.688 CB 1.296 17 residues pruned to eliminate duplicates Z: 34 24.234 1.669 0.723 0.880 0.970 0.697 CB 1.096 33 residues pruned to eliminate duplicates Z: 15 12.115 1.782 0.777 0.677 0.929 0.643 CB 0.935 15 residues pruned to eliminate duplicates Z: 22 27.579 1.788 1.080 0.947 0.952 0.762 CB 1.174 22 residues pruned to eliminate duplicates Z: 17 15.626 1.613 0.775 0.864 1.000 0.875 CB 1.000 15 residues pruned to eliminate duplicates Z: 11 18.770 1.785 0.849 0.885 1.000 0.700 CB 1.298 11 residues pruned to eliminate duplicates Z: 12 22.067 1.722 1.031 0.907 0.909 0.636 CB 1.487 13 residues pruned to eliminate duplicates Z: 20 22.969 1.733 0.865 0.879 0.895 0.737 CB 1.322 20 residues pruned to eliminate duplicates Z: 19 26.191 1.724 0.942 0.892 1.000 0.778 CB 1.325 19 residues pruned to eliminate duplicates Z: 13 13.680 1.588 0.586 0.845 1.000 0.667 CB 1.166 13 residues pruned to eliminate duplicates Z: 22 14.669 1.687 0.466 0.853 0.952 0.714 CB 1.005 22 residues pruned to eliminate duplicates Z: 7 3.442 1.641 0.717 0.391 0.500 0.500 CB 1.119 Z: 11 14.630 1.808 0.564 0.848 1.000 0.900 CB 1.214 11 residues pruned to eliminate duplicates Z: 13 13.584 1.553 0.540 0.816 0.917 0.750 CB 1.359 13 residues pruned to eliminate duplicates Z: 13 20.250 1.790 0.554 0.913 1.000 0.917 CB 1.487 13 residues pruned to eliminate duplicates Z: 12 26.816 1.861 1.065 0.879 1.000 1.000 CB 1.525 13 residues pruned to eliminate duplicates Z: 12 18.551 1.765 0.846 0.847 1.000 0.455 CB 1.274 12 residues pruned to eliminate duplicates Z: 13 18.187 1.757 0.849 0.899 1.000 0.833 CB 1.155 13 residues pruned to eliminate duplicates Z: 9 9.950 1.631 0.594 0.829 0.875 0.750 CB 1.164 9 residues pruned to eliminate duplicates Z: 19 31.369 1.747 1.112 0.898 1.000 0.722 CB 1.433 19 residues pruned to eliminate duplicates Z: 24 14.717 1.698 0.740 0.537 0.783 0.609 CB 1.280 17 residues pruned to eliminate duplicates Z: 21 31.832 1.724 1.056 0.913 1.000 0.750 CB 1.421 19 residues pruned to eliminate duplicates Z: 24 27.353 1.698 1.068 0.893 1.000 0.783 CB 1.166 22 residues pruned to eliminate duplicates Z: 18 27.906 1.755 1.004 0.884 1.000 0.765 CB 1.390 18 residues pruned to eliminate duplicates Z: 20 18.948 1.676 0.998 0.902 0.947 0.632 CB 0.978 20 residues pruned to eliminate duplicates Z: 19 27.442 1.761 0.884 0.900 0.944 0.833 CB 1.474 19 residues pruned to eliminate duplicates Z: 23 25.767 1.705 1.000 0.895 0.955 0.682 CB 1.210 23 residues pruned to eliminate duplicates Z: 12 13.314 1.660 0.539 0.839 1.000 0.636 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 18.651 1.795 0.973 0.859 1.000 1.000 CB 1.168 12 residues pruned to eliminate duplicates Z: 9 9.068 1.699 0.564 0.782 0.875 0.875 CB 1.076 Z: 12 15.108 1.576 0.605 0.846 1.000 0.818 O 1.338 12 residues pruned to eliminate duplicates Z: 11 13.126 1.679 0.662 0.894 1.000 1.000 CB 1.068 16 residues pruned to eliminate duplicates Z: 13 10.586 1.621 0.873 0.766 0.750 0.500 CB 1.060 13 residues pruned to eliminate duplicates Z: 13 22.232 1.850 0.915 0.900 0.917 0.833 CB 1.413 13 residues pruned to eliminate duplicates Z: 14 21.473 1.770 0.545 0.916 1.000 0.846 CB 1.537 14 residues pruned to eliminate duplicates Z: 20 20.858 1.705 1.184 0.913 0.947 0.579 CB 0.960 19 residues pruned to eliminate duplicates Z: 13 23.481 1.854 0.725 0.883 1.000 1.000 CA 1.532 13 residues pruned to eliminate duplicates Z: 21 21.483 1.738 0.895 0.886 1.000 0.800 CB 1.052 21 residues pruned to eliminate duplicates Z: 7 6.271 1.758 0.677 0.882 1.000 1.000 CB 0.628 Z: 15 15.287 1.790 0.391 0.872 1.000 0.857 CB 1.196 15 residues pruned to eliminate duplicates Z: 15 13.407 1.639 0.274 0.892 1.000 0.929 CB 1.232 15 residues pruned to eliminate duplicates Z: 32 23.189 1.832 0.658 0.608 0.903 0.581 CB 1.371 25 residues pruned to eliminate duplicates Z: 8 11.309 1.481 0.800 0.869 1.000 0.714 CA 1.171 8 residues pruned to eliminate duplicates Z: 21 32.815 1.747 1.087 0.896 0.950 0.800 CB 1.518 21 residues pruned to eliminate duplicates Z: 10 4.502 1.520 0.187 0.300 0.778 0.222 CB 1.336 7 residues pruned to eliminate duplicates Z: 15 19.255 1.744 0.638 0.795 1.000 0.714 CA 1.391 18 residues pruned to eliminate duplicates Z: 13 19.176 1.761 0.714 0.843 1.000 0.667 CB 1.366 13 residues pruned to eliminate duplicates Z: 12 17.797 1.711 0.986 0.822 1.000 0.636 CB 1.194 12 residues pruned to eliminate duplicates Z: 20 25.893 1.717 0.776 0.883 1.000 0.895 CB 1.409 20 residues pruned to eliminate duplicates Z: 14 12.777 1.697 0.368 0.871 1.000 1.000 CB 1.114 13 residues pruned to eliminate duplicates Z: 13 15.242 1.685 0.823 0.813 0.833 0.750 CB 1.309 Z: 10 15.598 1.577 0.701 0.908 1.000 0.889 O 1.378 10 residues pruned to eliminate duplicates Z: 22 22.674 1.729 1.123 0.895 0.952 0.667 CB 1.015 22 residues pruned to eliminate duplicates Z: 15 16.966 1.767 0.633 0.812 1.000 0.786 CB 1.197 15 residues pruned to eliminate duplicates Z: 12 15.267 1.747 0.503 0.870 0.909 0.909 O 1.408 12 residues pruned to eliminate duplicates Z: 22 27.199 1.677 0.807 0.895 0.952 0.857 CA 1.474 22 residues pruned to eliminate duplicates Z: 14 11.812 1.714 1.078 0.746 0.923 0.538 CB 0.800 Z: 13 16.778 1.697 0.556 0.906 1.000 0.833 CB 1.305 13 residues pruned to eliminate duplicates Z: 12 19.659 1.855 0.915 0.784 0.909 0.636 N 1.429 12 residues pruned to eliminate duplicates Z: 43 18.272 1.759 0.737 0.491 0.762 0.405 CB 1.222 34 residues pruned to eliminate duplicates Z: 13 14.803 1.697 0.699 0.824 0.833 0.583 CB 1.344 12 residues pruned to eliminate duplicates Z: 12 12.753 1.622 0.315 0.864 1.000 0.909 CB 1.322 12 residues pruned to eliminate duplicates Z: 15 18.339 1.743 0.575 0.876 0.929 0.857 CA 1.397 15 residues pruned to eliminate duplicates Z: 23 19.601 1.688 0.678 0.836 1.000 0.773 CB 1.104 23 residues pruned to eliminate duplicates Z: 21 29.895 1.751 0.808 0.902 1.000 0.900 CB 1.507 21 residues pruned to eliminate duplicates Z: 13 19.676 1.662 0.909 0.851 1.000 0.750 N 1.325 13 residues pruned to eliminate duplicates Z: 12 16.969 1.851 0.720 0.722 0.909 0.727 CB 1.447 12 residues pruned to eliminate duplicates Z: 20 27.041 1.743 0.836 0.868 1.000 0.789 CB 1.418 20 residues pruned to eliminate duplicates Z: 11 17.080 1.600 0.754 0.885 1.000 0.800 N 1.390 11 residues pruned to eliminate duplicates Z: 24 32.449 1.733 1.002 0.825 1.000 0.826 N 1.472 19 residues pruned to eliminate duplicates Z: 12 13.011 1.664 0.706 0.866 0.818 0.545 N 1.237 12 residues pruned to eliminate duplicates Z: 14 16.959 1.727 0.809 0.842 0.846 0.615 CB 1.326 14 residues pruned to eliminate duplicates Z: 18 14.304 1.598 0.811 0.613 0.882 0.647 O 1.221 18 residues pruned to eliminate duplicates Z: 9 10.700 1.712 0.629 0.643 1.000 0.500 CB 1.187 10 residues pruned to eliminate duplicates Z: 14 13.526 1.666 0.601 0.902 1.000 0.769 CB 1.003 14 residues pruned to eliminate duplicates Z: 13 14.127 1.515 0.505 0.861 1.000 0.833 CB 1.314 13 residues pruned to eliminate duplicates Z: 15 6.580 1.613 0.339 0.317 0.929 0.500 CB 1.074 15 residues pruned to eliminate duplicates Z: 6 2.668 1.310 0.269 0.347 0.800 0.400 CB 1.059 Z: 14 18.323 1.690 0.749 0.848 1.000 0.615 CB 1.276 14 residues pruned to eliminate duplicates Z: 23 25.940 1.804 0.786 0.745 0.955 0.773 CB 1.445 23 residues pruned to eliminate duplicates Z: 25 15.384 1.552 0.658 0.889 0.875 0.750 CB 1.004 25 residues pruned to eliminate duplicates Z: 16 11.421 1.622 0.337 0.862 0.933 0.733 CB 1.069 16 residues pruned to eliminate duplicates Z: 12 14.648 1.808 0.569 0.724 0.909 0.636 CA 1.400 13 residues pruned to eliminate duplicates Z: 19 29.054 1.752 1.046 0.871 0.944 0.611 CB 1.475 19 residues pruned to eliminate duplicates Z: 14 9.726 1.751 0.801 0.609 0.692 0.462 CB 1.114 14 residues pruned to eliminate duplicates Z: 14 2.709 1.303 0.261 0.183 0.692 0.308 N 0.967 Z: 9 2.772 1.528 0.418 0.237 0.750 0.375 CB 0.818 Z: 16 9.885 1.724 0.473 0.522 0.800 0.733 CB 1.229 16 residues pruned to eliminate duplicates Z: 14 17.056 1.674 0.845 0.784 1.000 0.769 CA 1.193 14 residues pruned to eliminate duplicates Z: 23 25.089 1.624 0.944 0.846 0.955 0.682 N 1.319 23 residues pruned to eliminate duplicates Z: 12 14.346 1.620 0.966 0.896 0.909 0.818 N 1.070 12 residues pruned to eliminate duplicates 6 1.456 1.306 0.137 0.266 0.600 0.400 CB 0.955 ? Z: 8 7.644 1.572 0.632 0.796 0.714 0.143 N 1.216 8 residues pruned to eliminate duplicates Z: 6 4.382 1.567 0.356 0.814 0.800 0.800 CB 0.877 Z: 15 12.149 1.583 0.808 0.760 0.714 0.643 CB 1.260 15 residues pruned to eliminate duplicates Z: 9 20.286 1.856 0.973 0.829 1.000 0.500 CB 1.474 9 residues pruned to eliminate duplicates Z: 10 2.658 1.471 0.586 0.308 0.556 0.444 CB 0.846 Z: 8 3.738 1.494 0.644 0.277 0.571 0.429 CB 1.295 8 residues pruned to eliminate duplicates Z: 20 20.007 1.658 0.945 0.887 0.947 0.474 CB 1.083 20 residues pruned to eliminate duplicates Z: 13 15.870 1.501 0.825 0.877 1.000 0.750 CB 1.214 13 residues pruned to eliminate duplicates Z: 13 16.027 1.758 1.014 0.869 0.833 0.750 CB 1.145 13 residues pruned to eliminate duplicates Z: 6 3.511 1.501 0.358 0.836 1.000 0.400 CB 0.577 Z: 11 10.293 1.627 0.734 0.800 0.700 0.400 CB 1.268 11 residues pruned to eliminate duplicates Z: 17 11.151 1.580 0.555 0.720 0.938 0.625 CB 0.992 14 residues pruned to eliminate duplicates Z: 21 27.500 1.656 1.090 0.873 0.950 0.550 CB 1.363 21 residues pruned to eliminate duplicates Z: 12 12.133 1.708 0.561 0.707 1.000 0.545 CB 1.137 12 residues pruned to eliminate duplicates 7 1.740 1.303 0.117 0.310 0.667 0.500 N 0.904 ? Z: 19 12.847 1.655 0.615 0.632 0.778 0.556 CB 1.287 16 residues pruned to eliminate duplicates 6 1.366 1.424 -0.228 0.448 0.800 0.400 CB 0.732 ? Z: 11 24.476 1.823 1.062 0.901 1.000 0.700 CB 1.469 11 residues pruned to eliminate duplicates Z: 6 7.724 1.603 0.523 0.598 1.000 0.800 CB 1.289 10 residues pruned to eliminate duplicates Z: 13 15.747 1.724 0.600 0.808 0.917 0.750 CB 1.375 13 residues pruned to eliminate duplicates Z: 8 3.238 1.359 0.356 0.308 0.857 0.286 CB 0.959 Z: 9 6.152 1.513 0.835 0.512 0.750 0.375 CB 1.032 9 residues pruned to eliminate duplicates Z: 18 9.589 1.697 0.354 0.572 0.824 0.588 CB 1.147 18 residues pruned to eliminate duplicates Z: 11 21.769 1.883 0.842 0.831 1.000 0.900 CB 1.491 11 residues pruned to eliminate duplicates 6 1.813 1.748 -0.001 0.279 0.800 0.400 CB 0.746 ? Z: 11 12.754 1.532 0.374 0.884 1.000 0.800 N 1.384 10 residues pruned to eliminate duplicates Z: 6 2.991 1.332 0.336 0.395 1.000 0.400 CB 0.839 Z: 22 13.568 1.564 0.870 0.853 0.905 0.619 CB 0.827 22 residues pruned to eliminate duplicates Z: 10 4.841 1.537 0.410 0.283 0.778 0.444 N 1.223 7 residues pruned to eliminate duplicates Z: 18 22.628 1.706 0.741 0.873 0.941 0.824 N 1.430 18 residues pruned to eliminate duplicates Z: 24 22.637 1.674 0.912 0.877 1.000 0.913 CB 1.071 24 residues pruned to eliminate duplicates Z: 12 17.044 1.866 0.572 0.792 0.909 0.636 CB 1.492 12 residues pruned to eliminate duplicates Z: 19 23.787 1.710 0.872 0.867 0.944 0.833 CB 1.357 19 residues pruned to eliminate duplicates Z: 8 8.995 1.587 0.738 0.866 0.857 0.571 CB 1.053 8 residues pruned to eliminate duplicates Z: 9 8.392 1.561 0.585 0.785 0.750 0.250 CB 1.244 9 residues pruned to eliminate duplicates Z: 6 2.320 1.421 0.257 0.360 0.800 0.400 CB 0.844 Z: 12 14.651 1.733 0.621 0.844 0.909 0.727 CB 1.288 16 residues pruned to eliminate duplicates Z: 9 7.968 1.528 0.722 0.671 0.875 0.750 N 1.045 9 residues pruned to eliminate duplicates Z: 7 8.079 1.657 0.296 0.669 1.000 0.667 CB 1.314 Z: 12 21.088 1.930 0.955 0.776 0.909 0.818 CB 1.453 20 residues pruned to eliminate duplicates Z: 7 7.119 1.364 0.453 0.700 1.000 0.667 CA 1.223 Z: 9 4.797 1.654 0.415 0.795 0.875 0.500 CB 0.639 9 residues pruned to eliminate duplicates Z: 6 3.183 1.641 0.249 0.743 0.600 0.600 CB 0.931 6 residues pruned to eliminate duplicates Z: 8 4.108 1.391 0.662 0.213 0.857 0.714 CB 1.098 Z: 20 23.689 1.654 0.887 0.904 1.000 0.737 CB 1.241 20 residues pruned to eliminate duplicates 328 residues left after pruning, divided into chains as follows: A: 17 B: 10 C: 20 D: 24 E: 12 F: 34 G: 7 H: 20 I: 19 J: 27 K: 12 L: 11 M: 16 N: 14 O: 13 P: 6 Q: 17 R: 13 S: 30 T: 6 CC for partial structure against native data = 36.85 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.501, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.702, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.720, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.733, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.737, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.744, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1381 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 344 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 19.639 1.875 0.674 0.879 0.933 0.800 CB 1.255 B: 21 21.251 1.852 0.513 0.937 1.000 0.900 CB 1.181 C: 12 27.067 2.101 0.665 0.874 1.000 0.909 CB 1.698 D: 17 22.925 1.959 0.794 0.875 1.000 0.750 CB 1.186 16 residues pruned to eliminate duplicates E: 20 27.902 1.845 0.730 0.893 1.000 0.737 CB 1.440 F: 9 10.664 2.075 0.006 0.836 1.000 0.625 CB 1.352 9 residues pruned to eliminate duplicates G: 12 17.375 2.018 0.477 0.798 1.000 0.909 CB 1.354 12 residues pruned to eliminate duplicates H: 19 22.555 1.846 0.524 0.852 0.944 0.778 CB 1.479 19 residues pruned to eliminate duplicates I: 8 12.873 2.184 0.205 0.879 1.000 1.000 CB 1.340 8 residues pruned to eliminate duplicates J: 14 15.853 1.729 0.637 0.845 1.000 0.923 CB 1.155 K: 10 18.764 1.822 0.822 0.873 1.000 0.889 CB 1.373 L: 13 23.575 1.933 0.794 0.847 0.917 0.833 N 1.589 13 residues pruned to eliminate duplicates M: 13 25.498 1.985 0.736 0.883 1.000 0.833 CB 1.544 13 residues pruned to eliminate duplicates N: 18 17.326 1.962 0.356 0.875 0.941 0.765 CB 1.220 18 residues pruned to eliminate duplicates O: 12 24.583 1.993 0.870 0.794 1.000 0.727 CB 1.537 P: 17 14.090 1.733 0.389 0.843 0.938 0.688 CB 1.162 Q: 13 17.019 1.877 0.445 0.914 1.000 0.917 CB 1.282 R: 14 16.822 1.796 0.274 0.921 1.000 0.923 O 1.435 S: 13 25.222 2.007 0.695 0.914 1.000 0.917 CB 1.513 13 residues pruned to eliminate duplicates T: 11 20.286 2.018 0.709 0.911 0.900 0.800 CB 1.465 U: 10 16.623 1.829 0.645 0.870 1.000 0.889 CB 1.344 10 residues pruned to eliminate duplicates V: 20 21.247 1.806 0.698 0.812 0.842 0.684 CB 1.438 20 residues pruned to eliminate duplicates W: 16 17.532 1.867 0.403 0.882 1.000 0.733 CB 1.250 17 residues pruned to eliminate duplicates X: 14 17.412 1.793 0.462 0.907 1.000 0.846 CB 1.310 13 residues pruned to eliminate duplicates Y: 11 13.711 1.886 0.406 0.831 0.900 0.700 CB 1.365 11 residues pruned to eliminate duplicates Z: 13 15.440 1.825 0.577 0.783 0.917 0.583 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 18.717 1.969 0.906 0.885 0.800 0.500 CB 1.424 11 residues pruned to eliminate duplicates Z: 11 12.577 1.791 0.714 0.742 0.900 0.600 CB 1.160 Z: 12 31.857 2.077 0.912 0.920 1.000 0.818 CB 1.703 12 residues pruned to eliminate duplicates Z: 15 16.837 1.671 0.606 0.789 1.000 0.786 CB 1.301 11 residues pruned to eliminate duplicates Z: 20 29.044 1.849 0.682 0.930 1.000 0.947 CB 1.499 Z: 13 25.239 1.955 0.643 0.888 1.000 0.833 CA 1.634 13 residues pruned to eliminate duplicates Z: 13 18.087 1.925 0.367 0.909 1.000 0.917 CB 1.407 13 residues pruned to eliminate duplicates Z: 12 20.704 1.936 0.812 0.798 1.000 0.909 CB 1.371 11 residues pruned to eliminate duplicates Z: 12 10.500 1.799 0.550 0.839 0.818 0.818 CB 1.037 12 residues pruned to eliminate duplicates Z: 14 16.811 1.873 0.353 0.884 1.000 0.846 CB 1.329 14 residues pruned to eliminate duplicates Z: 13 14.291 1.915 0.180 0.918 1.000 0.917 CB 1.288 13 residues pruned to eliminate duplicates Z: 15 16.503 1.869 0.710 0.903 1.000 0.714 CB 0.983 15 residues pruned to eliminate duplicates Z: 15 15.151 1.722 0.499 0.839 0.929 0.500 CB 1.262 15 residues pruned to eliminate duplicates Z: 12 17.283 1.758 0.708 0.781 1.000 0.727 CB 1.355 11 residues pruned to eliminate duplicates Z: 14 8.058 1.793 0.313 0.469 0.923 0.615 CB 1.062 Z: 15 15.922 1.875 0.503 0.714 1.000 0.857 CB 1.244 Z: 11 12.372 1.657 0.604 0.881 1.000 0.900 CB 1.065 Z: 12 25.747 2.120 0.487 0.922 1.000 0.909 CB 1.731 12 residues pruned to eliminate duplicates Z: 12 19.654 1.957 0.720 0.718 1.000 0.636 CB 1.446 15 residues pruned to eliminate duplicates Z: 14 13.331 1.560 0.649 0.739 0.846 0.769 N 1.372 Z: 8 7.968 1.640 0.538 0.852 0.857 0.571 CB 1.030 Z: 13 12.521 1.773 0.700 0.800 1.000 0.750 CB 0.922 13 residues pruned to eliminate duplicates Z: 10 12.404 1.782 0.675 0.876 0.889 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 8 14.368 1.714 0.625 0.894 1.000 0.857 N 1.399 8 residues pruned to eliminate duplicates Z: 13 17.156 1.735 0.526 0.912 1.000 1.000 CB 1.325 12 residues pruned to eliminate duplicates Z: 14 15.820 1.584 0.680 0.824 1.000 0.769 CB 1.245 14 residues pruned to eliminate duplicates Z: 15 21.049 1.791 0.617 0.834 1.000 0.786 CB 1.456 14 residues pruned to eliminate duplicates Z: 9 9.034 1.684 0.805 0.698 0.750 0.625 O 1.170 9 residues pruned to eliminate duplicates Z: 18 23.639 1.807 0.644 0.854 1.000 0.706 CB 1.426 18 residues pruned to eliminate duplicates Z: 11 16.778 1.786 0.851 0.868 0.900 0.800 CB 1.303 11 residues pruned to eliminate duplicates Z: 12 14.389 1.821 0.226 0.865 1.000 1.000 CB 1.423 12 residues pruned to eliminate duplicates Z: 13 18.838 1.951 0.684 0.772 0.917 0.583 CB 1.419 13 residues pruned to eliminate duplicates Z: 12 25.905 2.062 0.707 0.913 1.000 0.909 CB 1.571 12 residues pruned to eliminate duplicates Z: 12 17.144 1.863 0.571 0.903 1.000 0.818 CB 1.258 12 residues pruned to eliminate duplicates Z: 21 18.076 1.852 0.607 0.892 0.850 0.700 CB 1.148 21 residues pruned to eliminate duplicates Z: 14 20.147 1.930 0.736 0.821 0.923 0.846 CB 1.367 14 residues pruned to eliminate duplicates Z: 15 21.170 1.898 0.766 0.744 1.000 0.714 CB 1.357 12 residues pruned to eliminate duplicates Z: 14 14.133 1.750 0.360 0.932 1.000 0.692 CB 1.150 14 residues pruned to eliminate duplicates Z: 15 21.066 1.814 0.680 0.860 1.000 0.929 CB 1.358 15 residues pruned to eliminate duplicates Z: 18 20.536 1.765 0.596 0.886 1.000 0.765 CB 1.276 18 residues pruned to eliminate duplicates Z: 14 12.721 1.533 0.465 0.821 0.923 0.769 O 1.289 14 residues pruned to eliminate duplicates Z: 14 12.905 1.784 0.658 0.849 0.923 0.846 CB 0.971 Z: 12 13.585 1.737 0.831 0.786 1.000 0.727 CB 1.001 8 residues pruned to eliminate duplicates Z: 14 10.980 1.796 0.371 0.677 0.923 0.615 CB 1.139 14 residues pruned to eliminate duplicates Z: 14 13.912 1.526 0.603 0.838 0.923 0.538 N 1.278 14 residues pruned to eliminate duplicates Z: 6 3.413 1.772 -0.077 0.738 1.000 0.800 CB 0.753 Z: 12 23.974 1.907 0.736 0.880 1.000 1.000 CB 1.581 12 residues pruned to eliminate duplicates Z: 11 19.202 1.939 0.633 0.906 0.900 0.900 CB 1.516 13 residues pruned to eliminate duplicates Z: 8 9.996 1.597 0.653 0.887 0.857 0.714 CB 1.204 Z: 17 13.382 1.819 0.343 0.829 0.938 0.688 CB 1.099 17 residues pruned to eliminate duplicates Z: 13 17.967 1.656 0.523 0.892 1.000 0.917 CB 1.478 13 residues pruned to eliminate duplicates Z: 6 9.429 1.990 0.551 0.624 0.800 0.600 CB 1.519 Z: 12 14.503 1.912 0.446 0.880 0.909 0.909 CB 1.260 12 residues pruned to eliminate duplicates Z: 13 16.270 1.746 0.293 0.927 1.000 0.833 CB 1.457 13 residues pruned to eliminate duplicates Z: 21 20.696 1.772 0.717 0.810 0.800 0.600 CB 1.451 21 residues pruned to eliminate duplicates Z: 16 16.428 1.752 0.631 0.896 0.933 0.733 CB 1.139 16 residues pruned to eliminate duplicates Z: 18 18.533 1.891 0.421 0.892 1.000 0.882 CB 1.202 18 residues pruned to eliminate duplicates Z: 13 15.881 1.869 0.287 0.901 1.000 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 16 18.812 1.745 0.535 0.879 1.000 0.600 CB 1.314 16 residues pruned to eliminate duplicates Z: 13 14.196 1.791 0.541 0.781 0.917 0.833 CB 1.265 Z: 10 10.005 1.943 0.573 0.557 0.889 0.333 CB 1.162 10 residues pruned to eliminate duplicates Z: 11 14.729 1.906 0.481 0.873 0.900 0.700 N 1.335 11 residues pruned to eliminate duplicates Z: 22 23.046 1.793 0.875 0.911 0.952 0.810 CB 1.114 21 residues pruned to eliminate duplicates Z: 21 18.445 1.682 0.602 0.906 0.900 0.650 CB 1.209 21 residues pruned to eliminate duplicates Z: 11 10.836 1.669 0.502 0.803 0.900 0.600 CB 1.166 5 residues pruned to eliminate duplicates Z: 22 21.790 1.859 0.916 0.907 0.952 0.476 CB 0.996 23 residues pruned to eliminate duplicates Z: 12 16.797 1.830 0.612 0.804 1.000 0.455 CB 1.317 12 residues pruned to eliminate duplicates Z: 14 15.448 1.771 0.259 0.928 0.923 0.923 O 1.458 13 residues pruned to eliminate duplicates Z: 22 26.943 1.777 1.054 0.914 0.952 0.762 CB 1.196 22 residues pruned to eliminate duplicates Z: 15 21.049 1.800 0.769 0.885 0.929 0.857 CB 1.374 15 residues pruned to eliminate duplicates Z: 17 23.774 1.847 0.801 0.878 0.938 0.812 CB 1.383 17 residues pruned to eliminate duplicates Z: 10 12.263 1.776 0.593 0.831 0.778 0.667 CB 1.397 10 residues pruned to eliminate duplicates Z: 11 16.856 1.726 0.794 0.861 1.000 0.800 CB 1.265 11 residues pruned to eliminate duplicates Z: 16 23.713 1.846 0.623 0.871 0.933 0.733 CB 1.596 16 residues pruned to eliminate duplicates Z: 12 13.329 1.787 0.733 0.721 0.909 0.636 CB 1.169 12 residues pruned to eliminate duplicates Z: 7 9.152 1.953 0.308 0.864 0.833 0.833 CB 1.286 7 residues pruned to eliminate duplicates Z: 9 5.484 1.833 0.717 0.616 0.750 0.375 CB 0.736 9 residues pruned to eliminate duplicates Z: 12 21.279 2.015 0.584 0.772 1.000 0.727 CB 1.581 12 residues pruned to eliminate duplicates Z: 7 6.727 1.800 0.941 0.676 1.000 0.833 CB 0.668 6 residues pruned to eliminate duplicates Z: 11 19.539 1.963 0.789 0.837 0.900 0.300 CB 1.462 14 residues pruned to eliminate duplicates Z: 12 15.734 1.853 0.717 0.873 1.000 0.818 CB 1.086 13 residues pruned to eliminate duplicates Z: 34 19.694 1.776 0.787 0.870 0.818 0.515 CB 0.964 36 residues pruned to eliminate duplicates Z: 15 16.991 1.731 0.375 0.844 1.000 0.857 N 1.419 15 residues pruned to eliminate duplicates Z: 14 10.669 1.797 0.344 0.782 0.846 0.692 CB 1.130 14 residues pruned to eliminate duplicates Z: 18 24.883 1.833 0.528 0.901 1.000 0.941 CB 1.538 18 residues pruned to eliminate duplicates Z: 17 11.405 1.909 0.163 0.736 0.938 0.750 CB 1.108 17 residues pruned to eliminate duplicates Z: 9 6.977 1.531 0.968 0.364 0.875 0.500 N 1.083 Z: 14 16.658 1.838 0.155 0.928 1.000 0.923 CB 1.524 14 residues pruned to eliminate duplicates Z: 20 25.140 1.778 0.878 0.876 1.000 0.895 CB 1.255 20 residues pruned to eliminate duplicates Z: 12 11.916 1.745 0.402 0.823 0.909 0.727 CB 1.221 12 residues pruned to eliminate duplicates Z: 20 26.195 1.827 1.039 0.897 1.000 0.789 CB 1.154 21 residues pruned to eliminate duplicates Z: 14 13.753 1.738 0.560 0.840 0.923 0.692 CB 1.138 15 residues pruned to eliminate duplicates Z: 8 8.875 1.538 0.596 0.902 1.000 1.000 CB 0.975 8 residues pruned to eliminate duplicates Z: 10 4.980 1.677 0.420 0.878 1.000 0.778 CB 0.506 Z: 9 5.669 1.722 0.604 0.438 0.875 0.625 CB 0.885 9 residues pruned to eliminate duplicates Z: 13 22.650 1.999 0.853 0.888 0.917 0.833 CB 1.388 13 residues pruned to eliminate duplicates Z: 12 18.540 1.841 0.462 0.898 1.000 0.909 CB 1.485 12 residues pruned to eliminate duplicates Z: 9 10.104 1.494 0.574 0.882 1.000 0.750 CB 1.099 8 residues pruned to eliminate duplicates Z: 12 30.117 2.023 1.172 0.862 1.000 0.636 CB 1.517 12 residues pruned to eliminate duplicates Z: 13 15.928 1.721 0.539 0.896 1.000 0.750 CB 1.243 13 residues pruned to eliminate duplicates Z: 11 7.258 1.602 0.557 0.689 0.900 0.600 CB 0.860 Z: 21 27.661 1.814 0.640 0.925 0.950 0.800 CB 1.536 21 residues pruned to eliminate duplicates Z: 7 10.912 1.745 0.747 0.858 0.833 0.500 CB 1.291 Z: 19 20.165 1.815 0.671 0.843 0.889 0.722 CB 1.313 19 residues pruned to eliminate duplicates Z: 13 5.888 1.615 0.305 0.359 0.833 0.333 CB 1.127 13 residues pruned to eliminate duplicates Z: 15 18.104 1.806 0.887 0.883 0.929 0.786 CB 1.105 15 residues pruned to eliminate duplicates Z: 12 13.381 1.759 0.725 0.779 0.909 0.636 CB 1.144 21 residues pruned to eliminate duplicates Z: 8 12.254 1.530 0.765 0.898 1.000 0.857 N 1.227 8 residues pruned to eliminate duplicates Z: 14 15.252 1.792 0.561 0.879 1.000 0.923 CB 1.097 14 residues pruned to eliminate duplicates Z: 12 4.361 1.423 0.452 0.612 1.000 0.636 CB 0.572 Z: 21 24.764 1.820 0.641 0.867 0.900 0.700 CB 1.506 21 residues pruned to eliminate duplicates Z: 13 8.911 1.511 -0.019 0.894 1.000 0.833 O 1.244 13 residues pruned to eliminate duplicates Z: 14 14.047 1.784 0.286 0.919 1.000 0.923 CB 1.197 14 residues pruned to eliminate duplicates Z: 13 16.014 1.845 0.615 0.810 0.917 0.583 CB 1.292 14 residues pruned to eliminate duplicates Z: 10 12.118 1.648 0.844 0.802 0.778 0.556 CA 1.313 9 residues pruned to eliminate duplicates Z: 20 28.441 1.726 1.172 0.904 1.000 0.579 N 1.239 20 residues pruned to eliminate duplicates Z: 12 15.422 1.689 0.818 0.921 1.000 0.545 CB 1.066 12 residues pruned to eliminate duplicates Z: 7 5.898 1.653 1.063 0.642 0.667 0.333 CB 0.928 Z: 10 14.807 1.701 0.613 0.910 1.000 0.556 CB 1.275 10 residues pruned to eliminate duplicates Z: 10 4.709 1.660 0.242 0.843 1.000 0.778 CB 0.567 Z: 22 21.724 1.755 0.732 0.844 0.952 0.762 CB 1.219 22 residues pruned to eliminate duplicates Z: 11 6.828 1.621 0.262 0.773 0.800 0.600 CB 1.037 11 residues pruned to eliminate duplicates Z: 18 12.213 1.616 0.427 0.775 0.882 0.706 CB 1.142 18 residues pruned to eliminate duplicates Z: 9 18.516 1.932 0.704 0.844 1.000 0.500 CB 1.479 9 residues pruned to eliminate duplicates Z: 21 23.474 1.721 0.955 0.905 0.950 0.500 CB 1.169 21 residues pruned to eliminate duplicates Z: 13 19.362 1.787 0.535 0.922 1.000 1.000 CB 1.432 13 residues pruned to eliminate duplicates Z: 22 22.651 1.778 0.747 0.892 1.000 0.667 CB 1.143 22 residues pruned to eliminate duplicates Z: 11 14.479 1.585 0.846 0.871 1.000 0.900 CB 1.142 12 residues pruned to eliminate duplicates Z: 11 11.792 1.678 1.058 0.846 0.900 0.600 CB 0.891 Z: 31 19.934 1.719 0.711 0.627 0.833 0.500 CB 1.318 26 residues pruned to eliminate duplicates Z: 9 9.407 1.644 0.338 0.850 0.875 0.875 CB 1.280 9 residues pruned to eliminate duplicates Z: 22 18.350 1.774 0.337 0.922 1.000 0.952 CB 1.187 22 residues pruned to eliminate duplicates Z: 11 9.200 1.638 0.615 0.748 0.700 0.500 N 1.259 11 residues pruned to eliminate duplicates Z: 6 2.787 1.844 -0.195 0.578 0.800 0.600 CB 0.974 Z: 9 6.065 1.556 0.489 0.799 0.750 0.375 CB 0.950 8 residues pruned to eliminate duplicates Z: 12 23.370 1.913 0.702 0.872 1.000 0.818 N 1.578 12 residues pruned to eliminate duplicates Z: 13 15.273 1.906 0.506 0.827 1.000 0.750 CB 1.157 13 residues pruned to eliminate duplicates Z: 14 15.223 1.724 0.421 0.861 1.000 0.769 CB 1.267 14 residues pruned to eliminate duplicates Z: 17 17.175 1.895 0.587 0.832 0.938 0.562 CB 1.143 17 residues pruned to eliminate duplicates Z: 7 4.257 1.480 0.490 0.235 1.000 0.500 C 1.072 Z: 9 2.141 1.215 0.290 0.263 0.750 0.625 N 0.844 Z: 6 3.191 1.369 0.809 0.819 0.600 0.600 CB 0.728 6 residues pruned to eliminate duplicates Z: 6 2.115 1.429 0.454 0.411 0.600 0.400 O 0.832 Z: 14 15.060 1.763 0.572 0.877 1.000 0.846 CB 1.094 12 residues pruned to eliminate duplicates Z: 7 11.835 1.912 0.625 0.823 0.833 0.667 N 1.411 7 residues pruned to eliminate duplicates Z: 12 12.286 1.741 1.142 0.773 0.909 0.545 CB 0.858 11 residues pruned to eliminate duplicates Z: 6 3.302 1.479 0.510 0.842 0.800 0.400 CB 0.616 Z: 18 21.629 1.785 0.834 0.933 1.000 0.882 CB 1.119 18 residues pruned to eliminate duplicates Z: 16 12.175 1.716 0.419 0.647 0.933 0.667 CB 1.206 16 residues pruned to eliminate duplicates Z: 19 25.203 1.821 0.655 0.907 1.000 0.889 CB 1.401 18 residues pruned to eliminate duplicates Z: 7 2.443 1.492 0.399 0.385 0.667 0.333 N 0.809 Z: 12 12.953 1.790 0.662 0.845 0.909 0.636 CB 1.074 12 residues pruned to eliminate duplicates Z: 13 17.588 1.763 0.477 0.911 1.000 0.833 O 1.382 13 residues pruned to eliminate duplicates Z: 7 6.587 1.729 0.493 0.707 1.000 0.833 CB 0.863 6 residues pruned to eliminate duplicates Z: 21 26.620 1.832 0.914 0.929 1.000 0.650 CB 1.187 21 residues pruned to eliminate duplicates Z: 17 13.380 1.743 0.357 0.677 1.000 0.750 CB 1.201 17 residues pruned to eliminate duplicates Z: 21 19.338 1.770 0.862 0.892 0.950 0.750 CB 0.993 20 residues pruned to eliminate duplicates Z: 19 30.403 1.802 1.000 0.931 1.000 0.778 CB 1.389 19 residues pruned to eliminate duplicates Z: 21 20.605 1.744 0.433 0.878 0.950 0.750 CB 1.408 21 residues pruned to eliminate duplicates Z: 13 16.354 1.665 0.555 0.873 1.000 0.833 N 1.328 14 residues pruned to eliminate duplicates Z: 8 2.895 1.576 0.795 0.807 0.857 0.857 CB 0.345 5 residues pruned to eliminate duplicates Z: 8 17.304 1.888 0.743 0.832 1.000 0.571 CB 1.492 8 residues pruned to eliminate duplicates Z: 6 2.050 1.318 0.306 0.543 0.800 0.400 CB 0.639 Z: 6 5.099 1.690 0.344 0.625 0.800 0.600 CB 1.115 Z: 11 15.956 1.806 0.544 0.841 0.900 0.800 O 1.500 11 residues pruned to eliminate duplicates Z: 10 11.897 1.666 0.806 0.790 0.889 0.556 CB 1.150 11 residues pruned to eliminate duplicates Z: 19 20.662 1.791 0.339 0.907 1.000 0.944 CB 1.444 19 residues pruned to eliminate duplicates Z: 16 14.915 1.925 0.274 0.846 1.000 0.733 CB 1.167 16 residues pruned to eliminate duplicates Z: 6 3.960 1.545 0.569 0.327 1.000 0.600 CB 0.884 Z: 19 22.747 1.828 0.685 0.872 0.889 0.778 CB 1.428 19 residues pruned to eliminate duplicates Z: 11 7.690 1.473 0.473 0.523 0.900 0.500 O 1.218 8 residues pruned to eliminate duplicates Z: 14 6.971 1.757 0.691 0.325 0.692 0.385 CB 1.140 14 residues pruned to eliminate duplicates Z: 14 22.995 1.850 0.812 0.837 1.000 0.923 CB 1.423 15 residues pruned to eliminate duplicates Z: 10 9.236 1.728 0.243 0.888 1.000 0.778 CB 1.032 10 residues pruned to eliminate duplicates Z: 14 10.613 1.565 0.553 0.621 0.769 0.538 O 1.405 14 residues pruned to eliminate duplicates Z: 8 6.806 1.578 0.672 0.772 0.857 0.571 CB 0.895 7 residues pruned to eliminate duplicates Z: 6 3.593 1.477 0.747 0.423 0.800 0.800 CB 0.843 Z: 12 13.332 1.768 0.269 0.912 1.000 0.909 CB 1.269 12 residues pruned to eliminate duplicates Z: 12 6.205 1.590 0.569 0.431 0.818 0.455 CB 0.984 12 residues pruned to eliminate duplicates 6 1.213 1.241 0.600 0.438 0.400 0.400 CB 0.728 ? Z: 19 20.521 1.767 0.512 0.909 0.944 0.944 CB 1.360 19 residues pruned to eliminate duplicates Z: 6 4.400 1.706 0.233 0.771 1.000 0.800 CB 0.736 Z: 7 11.662 1.665 0.769 0.858 1.000 0.667 CB 1.190 6 residues pruned to eliminate duplicates Z: 6 5.994 1.781 0.760 0.883 1.000 0.800 CB 0.618 Z: 20 16.495 1.759 0.911 0.876 0.842 0.368 CB 0.971 20 residues pruned to eliminate duplicates Z: 6 4.446 1.424 0.751 0.680 0.800 0.600 CB 0.845 Z: 7 7.207 1.571 0.420 0.719 1.000 0.333 N 1.082 6 residues pruned to eliminate duplicates Z: 11 13.939 1.906 0.876 0.768 0.900 0.700 CB 1.081 11 residues pruned to eliminate duplicates Z: 12 9.239 1.806 0.064 0.844 0.909 0.727 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 6.822 1.575 0.545 0.360 0.800 0.500 CB 1.288 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 9.871 1.865 0.327 0.627 0.800 0.600 CB 1.142 20 residues pruned to eliminate duplicates Z: 8 13.262 2.047 0.389 0.846 1.000 0.571 CB 1.309 8 residues pruned to eliminate duplicates Z: 11 10.027 2.020 0.217 0.788 0.900 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 8 2.931 1.987 -0.022 0.388 0.429 0.286 CB 1.497 8 residues pruned to eliminate duplicates Z: 9 13.469 2.097 0.385 0.862 0.875 0.875 CB 1.376 9 residues pruned to eliminate duplicates Z: 6 7.331 2.060 0.093 0.857 1.000 1.000 CB 1.073 6 residues pruned to eliminate duplicates Z: 34 18.280 1.770 0.550 0.560 0.879 0.636 CB 1.246 32 residues pruned to eliminate duplicates Z: 16 20.625 1.929 0.529 0.871 0.933 0.867 CB 1.410 16 residues pruned to eliminate duplicates Z: 13 17.911 2.005 0.672 0.812 1.000 0.917 CB 1.176 13 residues pruned to eliminate duplicates Z: 28 13.844 1.822 0.414 0.628 0.852 0.593 CB 1.076 28 residues pruned to eliminate duplicates Z: 12 18.058 1.995 0.545 0.885 1.000 0.818 CB 1.276 12 residues pruned to eliminate duplicates Z: 11 7.667 1.851 0.492 0.440 0.800 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 23 13.861 1.925 0.423 0.640 0.818 0.682 CB 1.156 23 residues pruned to eliminate duplicates Z: 18 17.368 1.873 0.659 0.664 0.882 0.647 CB 1.320 18 residues pruned to eliminate duplicates Z: 23 20.691 1.920 0.545 0.626 0.955 0.545 CB 1.383 23 residues pruned to eliminate duplicates Z: 15 13.871 1.692 0.384 0.755 1.000 0.643 CB 1.261 15 residues pruned to eliminate duplicates Z: 15 14.744 1.842 0.414 0.829 0.857 0.714 CB 1.328 15 residues pruned to eliminate duplicates Z: 12 13.839 1.884 0.527 0.806 0.818 0.818 CB 1.357 12 residues pruned to eliminate duplicates Z: 15 14.815 1.795 0.336 0.804 0.929 0.786 CB 1.364 15 residues pruned to eliminate duplicates Z: 11 18.603 1.956 0.537 0.813 1.000 0.900 CB 1.491 11 residues pruned to eliminate duplicates Z: 14 16.574 1.820 0.550 0.882 0.923 0.769 CB 1.277 14 residues pruned to eliminate duplicates Z: 12 20.229 1.889 0.627 0.850 1.000 0.727 CB 1.471 12 residues pruned to eliminate duplicates Z: 11 21.926 1.934 0.699 0.906 1.000 0.800 CB 1.500 11 residues pruned to eliminate duplicates Z: 7 15.756 1.949 0.584 0.751 1.000 0.833 O 1.666 7 residues pruned to eliminate duplicates Z: 9 11.254 1.687 0.974 0.688 0.875 0.625 CB 1.150 9 residues pruned to eliminate duplicates Z: 21 13.033 1.774 0.432 0.592 0.850 0.650 CB 1.236 21 residues pruned to eliminate duplicates Z: 19 17.522 1.746 0.739 0.669 0.944 0.611 CB 1.232 19 residues pruned to eliminate duplicates Z: 18 18.831 1.817 0.632 0.658 0.941 0.706 CB 1.414 14 residues pruned to eliminate duplicates Z: 16 19.845 1.710 0.941 0.857 0.933 0.667 CB 1.218 17 residues pruned to eliminate duplicates Z: 15 19.217 1.846 0.526 0.834 1.000 0.786 CB 1.367 15 residues pruned to eliminate duplicates Z: 14 26.491 1.903 0.820 0.898 1.000 0.692 CB 1.517 18 residues pruned to eliminate duplicates Z: 14 22.131 1.871 0.756 0.835 1.000 0.615 CB 1.400 14 residues pruned to eliminate duplicates Z: 21 16.361 1.713 0.666 0.545 0.900 0.600 CB 1.363 21 residues pruned to eliminate duplicates Z: 16 16.804 1.839 0.629 0.736 0.933 0.733 CB 1.255 16 residues pruned to eliminate duplicates Z: 18 8.367 1.660 0.574 0.401 0.706 0.471 CB 1.221 18 residues pruned to eliminate duplicates Z: 20 15.219 1.792 0.741 0.587 0.842 0.474 CB 1.222 20 residues pruned to eliminate duplicates Z: 20 16.517 1.766 0.659 0.601 0.895 0.526 CB 1.313 20 residues pruned to eliminate duplicates Z: 20 10.883 1.716 0.567 0.609 0.737 0.474 CB 1.136 18 residues pruned to eliminate duplicates Z: 23 19.327 1.739 0.435 0.904 1.000 1.000 CB 1.176 23 residues pruned to eliminate duplicates Z: 10 4.154 1.413 0.307 0.591 0.778 0.333 CB 0.883 10 residues pruned to eliminate duplicates Z: 17 18.566 1.738 0.902 0.709 0.938 0.875 CB 1.239 17 residues pruned to eliminate duplicates Z: 17 17.740 1.801 0.985 0.738 0.875 0.688 CB 1.145 17 residues pruned to eliminate duplicates Z: 16 18.375 1.776 0.764 0.812 0.933 0.733 CB 1.237 16 residues pruned to eliminate duplicates Z: 33 24.415 1.834 0.740 0.762 0.938 0.750 CB 1.143 37 residues pruned to eliminate duplicates Z: 22 23.494 1.776 0.704 0.882 1.000 0.810 CB 1.226 22 residues pruned to eliminate duplicates Z: 20 21.682 1.842 0.822 0.827 0.947 0.684 CB 1.179 20 residues pruned to eliminate duplicates Z: 29 22.839 1.832 0.848 0.728 0.857 0.607 CB 1.211 29 residues pruned to eliminate duplicates Z: 19 19.695 1.765 0.905 0.718 0.944 0.667 CB 1.200 19 residues pruned to eliminate duplicates Z: 30 23.496 1.782 0.859 0.755 0.931 0.552 CB 1.128 30 residues pruned to eliminate duplicates Z: 30 24.021 1.784 0.846 0.706 0.966 0.655 CB 1.164 30 residues pruned to eliminate duplicates Z: 16 17.241 1.811 1.041 0.668 0.933 0.667 CB 1.104 16 residues pruned to eliminate duplicates Z: 34 25.745 1.804 0.658 0.747 0.939 0.667 CB 1.279 34 residues pruned to eliminate duplicates Z: 34 20.404 1.818 0.564 0.665 0.909 0.727 CB 1.180 33 residues pruned to eliminate duplicates Z: 23 22.857 1.798 0.656 0.880 1.000 0.773 CB 1.187 23 residues pruned to eliminate duplicates Z: 41 27.599 1.804 0.838 0.723 0.900 0.575 CB 1.196 41 residues pruned to eliminate duplicates Z: 58 28.174 1.792 0.730 0.672 0.912 0.544 CB 1.125 58 residues pruned to eliminate duplicates Z: 15 16.939 1.860 0.806 0.883 0.857 0.786 CB 1.137 15 residues pruned to eliminate duplicates Z: 38 23.879 1.835 0.735 0.725 0.892 0.703 CB 1.129 38 residues pruned to eliminate duplicates Z: 17 19.681 1.840 1.107 0.828 1.000 0.688 CB 0.956 17 residues pruned to eliminate duplicates Z: 37 25.210 1.801 0.718 0.764 0.917 0.444 CB 1.172 37 residues pruned to eliminate duplicates Z: 8 18.502 1.724 1.271 0.738 1.000 0.571 CA 1.443 8 residues pruned to eliminate duplicates Z: 10 12.237 1.627 0.966 0.653 0.889 0.333 CB 1.244 28 residues pruned to eliminate duplicates Z: 9 18.188 1.767 0.921 0.900 1.000 0.750 CB 1.353 9 residues pruned to eliminate duplicates Z: 8 16.378 1.771 1.155 0.756 1.000 0.857 N 1.291 8 residues pruned to eliminate duplicates Z: 11 14.604 1.776 0.914 0.821 0.800 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 10 12.589 1.757 0.655 0.821 1.000 0.778 CB 1.092 10 residues pruned to eliminate duplicates Z: 13 11.639 1.728 0.844 0.656 0.750 0.417 CB 1.217 13 residues pruned to eliminate duplicates Z: 12 12.569 1.673 0.994 0.729 0.818 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 11 10.788 1.662 1.228 0.624 0.900 0.400 CB 0.911 11 residues pruned to eliminate duplicates Z: 28 24.309 1.881 0.647 0.713 0.926 0.481 CB 1.345 31 residues pruned to eliminate duplicates Z: 12 16.869 1.780 0.493 0.885 1.000 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 27 12.691 1.729 0.468 0.442 0.846 0.423 CB 1.230 27 residues pruned to eliminate duplicates Z: 12 13.549 1.934 0.527 0.707 0.818 0.455 CB 1.400 12 residues pruned to eliminate duplicates Z: 13 18.665 1.754 0.714 0.858 0.917 0.667 CB 1.440 12 residues pruned to eliminate duplicates Z: 13 20.183 1.855 0.598 0.799 1.000 0.750 CB 1.513 13 residues pruned to eliminate duplicates Z: 18 16.009 1.672 0.687 0.538 1.000 0.412 CB 1.326 18 residues pruned to eliminate duplicates Z: 27 22.141 1.864 0.638 0.610 0.923 0.692 CB 1.388 27 residues pruned to eliminate duplicates Z: 19 13.976 1.736 0.698 0.493 0.889 0.278 CB 1.266 19 residues pruned to eliminate duplicates Z: 24 17.783 1.800 0.606 0.665 0.870 0.522 CB 1.266 24 residues pruned to eliminate duplicates Z: 25 20.785 1.810 0.731 0.678 0.875 0.583 CB 1.313 25 residues pruned to eliminate duplicates Z: 22 21.637 1.862 0.733 0.694 0.857 0.429 N 1.430 22 residues pruned to eliminate duplicates Z: 11 20.102 1.983 0.826 0.799 0.900 0.700 CB 1.501 11 residues pruned to eliminate duplicates Z: 11 18.193 1.939 0.510 0.737 1.000 0.500 CB 1.589 11 residues pruned to eliminate duplicates Z: 14 12.113 1.775 0.879 0.599 0.769 0.462 N 1.192 14 residues pruned to eliminate duplicates Z: 19 15.301 1.844 0.414 0.697 0.944 0.722 CB 1.223 19 residues pruned to eliminate duplicates Z: 11 18.140 1.984 0.916 0.806 0.800 0.600 CB 1.444 11 residues pruned to eliminate duplicates Z: 12 18.561 1.949 1.025 0.794 0.909 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 11 27.874 2.039 1.221 0.865 1.000 0.600 CB 1.425 11 residues pruned to eliminate duplicates Z: 11 24.579 2.074 1.074 0.864 0.900 0.600 CB 1.473 11 residues pruned to eliminate duplicates Z: 29 15.170 1.769 0.724 0.657 0.857 0.429 CB 0.947 29 residues pruned to eliminate duplicates Z: 34 22.268 1.846 0.735 0.699 0.879 0.455 CB 1.149 34 residues pruned to eliminate duplicates Z: 31 23.705 1.889 0.772 0.760 0.933 0.500 CB 1.100 31 residues pruned to eliminate duplicates Z: 9 7.761 1.796 0.611 0.740 1.000 0.750 CB 0.765 9 residues pruned to eliminate duplicates Z: 6 7.890 1.943 0.861 0.640 1.000 0.800 CB 0.856 6 residues pruned to eliminate duplicates Z: 8 9.074 1.778 0.740 0.533 1.000 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 9 6.999 1.693 0.743 0.524 0.875 0.750 CB 0.936 9 residues pruned to eliminate duplicates Z: 10 10.004 1.696 0.683 0.683 0.889 0.556 CB 1.111 10 residues pruned to eliminate duplicates Z: 16 9.262 1.613 0.630 0.535 1.000 0.733 CB 0.879 13 residues pruned to eliminate duplicates Z: 23 20.628 1.792 0.864 0.914 0.909 0.727 CB 1.024 23 residues pruned to eliminate duplicates Z: 9 10.675 1.701 0.709 0.820 1.000 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 18 9.434 1.536 0.663 0.569 0.824 0.294 CB 1.018 18 residues pruned to eliminate duplicates Z: 10 12.214 1.475 1.038 0.789 1.000 0.222 CB 1.051 9 residues pruned to eliminate duplicates Z: 7 13.535 1.736 0.920 0.886 1.000 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 9 8.492 1.610 0.875 0.579 0.875 0.375 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 2.962 1.712 0.027 0.415 0.625 0.500 CB 1.040 9 residues pruned to eliminate duplicates Z: 34 25.300 1.746 0.614 0.716 0.939 0.636 CB 1.368 37 residues pruned to eliminate duplicates Z: 20 21.543 1.791 0.647 0.877 0.895 0.737 CB 1.360 20 residues pruned to eliminate duplicates Z: 23 18.300 1.584 0.751 0.584 0.955 0.545 CB 1.359 22 residues pruned to eliminate duplicates Z: 20 25.956 1.804 0.809 0.878 0.947 0.842 CB 1.397 20 residues pruned to eliminate duplicates Z: 12 11.437 1.520 0.675 0.751 0.818 0.727 O 1.323 12 residues pruned to eliminate duplicates Z: 16 16.562 1.824 0.297 0.790 0.933 0.733 CB 1.500 16 residues pruned to eliminate duplicates Z: 30 24.061 1.771 0.767 0.765 0.862 0.621 CB 1.310 31 residues pruned to eliminate duplicates Z: 18 26.717 1.818 0.970 0.893 0.941 0.647 CB 1.380 18 residues pruned to eliminate duplicates Z: 21 22.112 1.784 0.951 0.727 0.850 0.550 CB 1.363 21 residues pruned to eliminate duplicates Z: 22 21.861 1.793 0.809 0.654 0.905 0.714 CB 1.408 22 residues pruned to eliminate duplicates Z: 33 23.007 1.724 0.742 0.616 0.906 0.625 CB 1.339 33 residues pruned to eliminate duplicates Z: 24 18.658 1.772 0.861 0.670 0.826 0.565 CB 1.220 24 residues pruned to eliminate duplicates Z: 31 21.336 1.776 0.751 0.625 0.900 0.600 CB 1.236 31 residues pruned to eliminate duplicates Z: 29 22.262 1.780 0.661 0.695 0.893 0.607 CB 1.333 29 residues pruned to eliminate duplicates Z: 33 23.175 1.750 0.773 0.662 0.875 0.562 CB 1.299 33 residues pruned to eliminate duplicates Z: 27 27.696 1.770 0.738 0.762 1.000 0.615 CB 1.399 27 residues pruned to eliminate duplicates Z: 29 27.197 1.752 0.732 0.803 0.929 0.750 CB 1.400 29 residues pruned to eliminate duplicates Z: 24 25.426 1.743 0.879 0.780 0.913 0.652 CB 1.385 24 residues pruned to eliminate duplicates Z: 17 17.823 1.837 0.456 0.916 1.000 0.812 CB 1.177 26 residues pruned to eliminate duplicates Z: 18 15.375 1.712 0.350 0.848 0.941 0.647 CB 1.272 18 residues pruned to eliminate duplicates Z: 11 9.538 1.713 0.105 0.763 1.000 0.700 CB 1.262 11 residues pruned to eliminate duplicates Z: 19 11.674 1.746 0.390 0.605 0.889 0.556 CB 1.155 19 residues pruned to eliminate duplicates Z: 21 12.873 1.722 0.494 0.652 0.900 0.550 CB 1.079 14 residues pruned to eliminate duplicates Z: 14 13.359 1.701 0.305 0.834 1.000 0.692 CB 1.252 14 residues pruned to eliminate duplicates Z: 27 11.264 1.699 0.251 0.573 0.885 0.500 CB 1.094 27 residues pruned to eliminate duplicates Z: 17 10.893 1.737 0.429 0.765 0.938 0.500 CB 0.925 17 residues pruned to eliminate duplicates Z: 25 18.030 1.771 0.452 0.780 1.000 0.708 CB 1.118 25 residues pruned to eliminate duplicates Z: 23 16.975 1.743 0.752 0.639 0.955 0.500 CB 1.090 23 residues pruned to eliminate duplicates Z: 9 12.010 1.705 0.520 0.780 0.875 0.625 CB 1.463 9 residues pruned to eliminate duplicates Z: 21 14.679 1.782 0.499 0.672 0.850 0.550 CB 1.233 21 residues pruned to eliminate duplicates Z: 15 16.971 1.789 0.643 0.834 1.000 0.786 CB 1.157 23 residues pruned to eliminate duplicates Z: 18 17.174 1.667 0.587 0.820 1.000 0.765 CB 1.193 16 residues pruned to eliminate duplicates Z: 17 16.964 1.734 0.639 0.900 1.000 0.938 CB 1.066 18 residues pruned to eliminate duplicates Z: 14 16.174 1.749 0.738 0.846 1.000 0.769 CB 1.096 14 residues pruned to eliminate duplicates Z: 15 17.926 1.800 0.639 0.842 1.000 0.786 CB 1.210 15 residues pruned to eliminate duplicates Z: 8 7.922 1.620 0.287 0.719 1.000 0.714 CA 1.179 6 residues pruned to eliminate duplicates Z: 21 23.422 1.766 0.640 0.888 0.900 0.700 CB 1.447 21 residues pruned to eliminate duplicates Z: 21 20.358 1.764 0.689 0.657 0.900 0.550 N 1.467 23 residues pruned to eliminate duplicates Z: 9 13.399 1.644 0.889 0.789 0.875 0.500 N 1.352 9 residues pruned to eliminate duplicates Z: 33 24.830 1.791 0.558 0.800 0.875 0.656 CB 1.383 33 residues pruned to eliminate duplicates Z: 29 24.833 1.748 0.643 0.755 0.929 0.643 N 1.403 29 residues pruned to eliminate duplicates Z: 27 25.546 1.809 0.462 0.778 1.000 0.577 N 1.483 27 residues pruned to eliminate duplicates Z: 28 25.136 1.789 0.562 0.788 0.963 0.778 CB 1.396 28 residues pruned to eliminate duplicates Z: 28 27.283 1.820 0.569 0.772 0.963 0.741 CB 1.501 28 residues pruned to eliminate duplicates Z: 29 23.788 1.804 0.544 0.733 0.893 0.786 CB 1.466 29 residues pruned to eliminate duplicates Z: 32 29.314 1.807 0.500 0.818 0.968 0.774 CB 1.523 32 residues pruned to eliminate duplicates Z: 29 30.212 1.804 0.759 0.765 0.964 0.714 N 1.475 29 residues pruned to eliminate duplicates Z: 30 33.574 1.842 0.704 0.847 1.000 0.862 CB 1.475 31 residues pruned to eliminate duplicates Z: 19 17.649 1.759 0.605 0.810 0.889 0.778 CB 1.266 19 residues pruned to eliminate duplicates Z: 32 17.532 1.681 0.675 0.575 0.774 0.516 CB 1.344 32 residues pruned to eliminate duplicates Z: 35 31.201 1.806 0.683 0.749 0.971 0.765 CB 1.452 35 residues pruned to eliminate duplicates Z: 25 19.294 1.722 0.754 0.619 0.833 0.583 N 1.398 25 residues pruned to eliminate duplicates Z: 22 24.690 1.770 0.819 0.825 0.952 0.762 CB 1.326 22 residues pruned to eliminate duplicates Z: 34 34.371 1.831 0.823 0.779 1.000 0.788 CB 1.402 34 residues pruned to eliminate duplicates Z: 24 16.073 1.721 0.587 0.606 0.913 0.565 CB 1.215 24 residues pruned to eliminate duplicates Z: 39 27.089 1.734 0.697 0.778 0.947 0.763 CB 1.234 39 residues pruned to eliminate duplicates Z: 34 24.763 1.716 0.695 0.679 0.909 0.545 CB 1.383 34 residues pruned to eliminate duplicates Z: 30 23.819 1.761 0.608 0.711 0.966 0.828 CB 1.337 32 residues pruned to eliminate duplicates Z: 10 15.928 1.952 0.834 0.856 0.889 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 9 10.803 1.935 0.724 0.663 0.875 0.750 CB 1.125 9 residues pruned to eliminate duplicates Z: 15 13.504 1.949 0.557 0.579 0.857 0.571 CB 1.286 15 residues pruned to eliminate duplicates Z: 18 14.080 1.848 0.785 0.582 0.882 0.529 CB 1.084 18 residues pruned to eliminate duplicates Z: 11 18.963 1.986 0.942 0.818 0.900 0.700 CB 1.311 11 residues pruned to eliminate duplicates Z: 21 15.493 1.814 0.553 0.519 0.900 0.550 N 1.342 21 residues pruned to eliminate duplicates Z: 12 13.930 1.939 0.624 0.742 0.818 0.364 CB 1.313 12 residues pruned to eliminate duplicates Z: 15 19.063 1.903 0.686 0.733 0.857 0.500 CB 1.502 15 residues pruned to eliminate duplicates Z: 30 16.668 1.795 0.577 0.499 0.862 0.483 CB 1.269 30 residues pruned to eliminate duplicates Z: 18 14.731 1.821 0.613 0.566 0.882 0.588 CB 1.293 18 residues pruned to eliminate duplicates Z: 12 15.506 1.701 0.716 0.818 0.909 0.727 CB 1.336 11 residues pruned to eliminate duplicates Z: 12 15.341 1.712 0.530 0.842 1.000 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 19 17.280 1.789 0.511 0.688 0.944 0.667 CB 1.343 19 residues pruned to eliminate duplicates Z: 10 19.055 1.816 0.715 0.851 1.000 0.556 N 1.510 10 residues pruned to eliminate duplicates Z: 12 14.673 1.727 0.656 0.762 1.000 0.818 CB 1.226 12 residues pruned to eliminate duplicates Z: 15 13.946 1.743 0.708 0.658 0.929 0.643 CB 1.164 15 residues pruned to eliminate duplicates Z: 24 19.449 1.764 0.694 0.573 0.913 0.522 CB 1.384 24 residues pruned to eliminate duplicates Z: 22 24.767 1.805 0.696 0.734 0.952 0.571 CB 1.503 22 residues pruned to eliminate duplicates Z: 20 22.838 1.818 0.599 0.735 1.000 0.684 CB 1.459 20 residues pruned to eliminate duplicates Z: 15 13.307 1.864 0.860 0.688 0.857 0.643 CB 1.007 15 residues pruned to eliminate duplicates Z: 49 25.743 1.794 0.842 0.639 0.854 0.458 CB 1.155 49 residues pruned to eliminate duplicates Z: 16 17.108 1.794 0.889 0.596 0.867 0.467 CB 1.372 16 residues pruned to eliminate duplicates Z: 54 29.905 1.844 0.785 0.715 0.925 0.660 CB 1.111 54 residues pruned to eliminate duplicates Z: 50 28.592 1.836 0.858 0.705 0.918 0.510 CB 1.082 50 residues pruned to eliminate duplicates Z: 24 11.962 1.705 0.636 0.555 0.826 0.522 CB 1.026 24 residues pruned to eliminate duplicates Z: 20 14.368 1.818 0.891 0.543 0.842 0.474 CB 1.092 20 residues pruned to eliminate duplicates Z: 20 13.362 1.860 0.713 0.518 0.842 0.263 CB 1.123 20 residues pruned to eliminate duplicates Z: 18 15.654 1.858 0.662 0.637 0.941 0.471 CB 1.150 18 residues pruned to eliminate duplicates Z: 17 14.516 1.882 0.711 0.669 0.938 0.750 CB 1.028 17 residues pruned to eliminate duplicates Z: 35 22.260 1.829 0.757 0.639 0.941 0.588 CB 1.108 35 residues pruned to eliminate duplicates Z: 21 16.071 1.756 0.656 0.543 0.950 0.400 CB 1.247 21 residues pruned to eliminate duplicates Z: 36 21.472 1.825 0.642 0.675 0.886 0.629 CB 1.164 36 residues pruned to eliminate duplicates Z: 17 18.817 1.921 0.816 0.658 0.938 0.625 CB 1.242 17 residues pruned to eliminate duplicates Z: 32 23.745 1.764 0.588 0.776 0.935 0.516 CB 1.276 29 residues pruned to eliminate duplicates Z: 13 16.616 1.728 0.457 0.892 1.000 0.833 CB 1.369 13 residues pruned to eliminate duplicates Z: 22 12.035 1.702 0.261 0.666 0.952 0.714 CB 1.102 22 residues pruned to eliminate duplicates Z: 32 24.889 1.815 0.519 0.809 0.935 0.806 CB 1.324 32 residues pruned to eliminate duplicates Z: 31 21.695 1.803 0.699 0.656 0.900 0.567 CB 1.243 31 residues pruned to eliminate duplicates Z: 11 15.145 1.820 0.568 0.771 0.900 0.600 CB 1.468 11 residues pruned to eliminate duplicates Z: 8 19.062 1.839 0.813 0.892 1.000 1.000 N 1.552 8 residues pruned to eliminate duplicates Z: 11 20.372 1.825 0.945 0.877 0.900 0.700 CB 1.465 10 residues pruned to eliminate duplicates Z: 10 18.921 1.828 0.848 0.835 1.000 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 33 28.590 1.808 0.801 0.684 0.938 0.688 CB 1.398 33 residues pruned to eliminate duplicates Z: 11 19.448 1.811 0.852 0.895 1.000 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 11 18.687 1.787 0.864 0.830 1.000 0.900 N 1.333 11 residues pruned to eliminate duplicates Z: 24 19.535 1.802 0.580 0.706 0.913 0.783 CB 1.299 24 residues pruned to eliminate duplicates Z: 36 14.685 1.692 0.542 0.506 0.829 0.514 CB 1.142 40 residues pruned to eliminate duplicates Z: 15 17.925 1.811 0.791 0.740 0.929 0.714 CB 1.283 15 residues pruned to eliminate duplicates Z: 26 13.619 1.745 0.592 0.566 0.920 0.640 CB 0.999 26 residues pruned to eliminate duplicates Z: 30 16.468 1.779 0.608 0.597 0.897 0.621 CB 1.087 30 residues pruned to eliminate duplicates Z: 21 15.980 1.831 0.809 0.517 0.950 0.700 CB 1.116 21 residues pruned to eliminate duplicates Z: 30 19.253 1.804 0.642 0.629 0.931 0.655 CB 1.148 30 residues pruned to eliminate duplicates Z: 16 13.683 1.818 0.905 0.605 0.867 0.533 CB 1.065 16 residues pruned to eliminate duplicates Z: 17 15.614 1.746 0.936 0.615 0.875 0.562 CB 1.184 17 residues pruned to eliminate duplicates Z: 21 14.918 1.803 0.918 0.484 0.850 0.550 CB 1.153 21 residues pruned to eliminate duplicates Z: 96 27.119 1.763 0.646 0.545 0.853 0.516 CB 1.076 100 residues pruned to eliminate duplicates Z: 10 10.445 1.523 0.424 0.898 1.000 0.889 CB 1.149 9 residues pruned to eliminate duplicates Z: 9 8.394 1.533 0.459 0.807 0.875 0.750 CB 1.160 9 residues pruned to eliminate duplicates Z: 18 15.035 1.642 0.675 0.639 0.941 0.588 CB 1.236 18 residues pruned to eliminate duplicates Z: 9 10.322 1.608 0.416 0.844 1.000 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 15 17.220 1.780 0.503 0.716 1.000 0.857 CB 1.414 14 residues pruned to eliminate duplicates Z: 14 9.484 1.634 0.249 0.872 1.000 0.692 CB 0.940 14 residues pruned to eliminate duplicates Z: 18 12.108 1.755 0.367 0.587 0.882 0.706 CB 1.277 18 residues pruned to eliminate duplicates Z: 14 17.595 1.833 0.560 0.737 1.000 0.769 CB 1.380 15 residues pruned to eliminate duplicates Z: 14 16.349 1.872 0.553 0.755 0.923 0.615 CB 1.346 15 residues pruned to eliminate duplicates Z: 14 16.080 1.830 0.373 0.842 1.000 0.692 CB 1.324 14 residues pruned to eliminate duplicates Z: 14 19.594 1.801 0.640 0.859 1.000 0.769 CB 1.354 13 residues pruned to eliminate duplicates Z: 15 15.763 1.767 0.536 0.826 0.929 0.857 CB 1.260 15 residues pruned to eliminate duplicates Z: 16 14.825 1.783 0.435 0.709 0.933 0.867 CB 1.326 16 residues pruned to eliminate duplicates Z: 14 11.354 1.840 0.168 0.785 1.000 0.615 CB 1.140 14 residues pruned to eliminate duplicates Z: 6 4.911 1.702 0.275 0.197 1.000 0.600 O 1.451 5 residues pruned to eliminate duplicates Z: 15 15.480 1.766 0.435 0.749 1.000 0.643 CB 1.308 14 residues pruned to eliminate duplicates Z: 10 10.401 1.929 0.382 0.773 0.778 0.333 CB 1.313 10 residues pruned to eliminate duplicates Z: 18 12.034 1.790 0.513 0.652 0.765 0.529 CB 1.223 18 residues pruned to eliminate duplicates Z: 22 11.255 1.779 0.380 0.562 0.810 0.571 CB 1.164 22 residues pruned to eliminate duplicates Z: 31 17.979 1.799 0.521 0.640 0.833 0.633 CB 1.262 31 residues pruned to eliminate duplicates Z: 19 14.651 1.794 0.565 0.612 0.833 0.556 N 1.327 19 residues pruned to eliminate duplicates Z: 26 20.002 1.885 0.622 0.703 0.880 0.640 CB 1.236 26 residues pruned to eliminate duplicates Z: 23 16.720 1.688 0.515 0.596 0.955 0.455 N 1.332 23 residues pruned to eliminate duplicates Z: 12 11.459 1.878 0.409 0.651 0.909 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 43 15.310 1.759 0.462 0.497 0.762 0.500 CB 1.209 43 residues pruned to eliminate duplicates Z: 33 14.846 1.794 0.405 0.610 0.812 0.625 CB 1.155 33 residues pruned to eliminate duplicates Z: 25 13.292 1.744 0.508 0.648 0.833 0.625 CB 1.078 25 residues pruned to eliminate duplicates Z: 43 21.022 1.781 0.628 0.602 0.881 0.667 CB 1.152 43 residues pruned to eliminate duplicates Z: 14 8.662 1.568 0.521 0.413 0.846 0.385 N 1.304 14 residues pruned to eliminate duplicates Z: 10 10.648 1.668 0.552 0.694 1.000 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 14 10.050 1.637 0.401 0.586 0.923 0.462 CB 1.212 14 residues pruned to eliminate duplicates Z: 12 8.302 1.643 0.799 0.528 0.818 0.636 CB 1.007 12 residues pruned to eliminate duplicates Z: 38 21.112 1.815 0.552 0.548 0.838 0.568 CB 1.403 38 residues pruned to eliminate duplicates Z: 31 20.020 1.832 0.511 0.603 0.867 0.633 CB 1.382 31 residues pruned to eliminate duplicates Z: 22 12.657 1.728 0.575 0.493 0.905 0.571 CB 1.129 22 residues pruned to eliminate duplicates Z: 40 21.453 1.837 0.570 0.593 0.872 0.590 CB 1.251 40 residues pruned to eliminate duplicates Z: 38 23.886 1.850 0.609 0.608 0.946 0.730 CB 1.259 38 residues pruned to eliminate duplicates Z: 34 20.082 1.860 0.516 0.571 0.879 0.576 CB 1.318 34 residues pruned to eliminate duplicates Z: 21 14.700 1.836 0.558 0.453 0.850 0.500 CB 1.419 21 residues pruned to eliminate duplicates Z: 32 21.509 1.829 0.705 0.622 0.839 0.516 CB 1.317 32 residues pruned to eliminate duplicates Z: 37 20.600 1.869 0.610 0.548 0.861 0.528 CB 1.263 37 residues pruned to eliminate duplicates Z: 30 20.067 1.860 0.706 0.596 0.793 0.483 CB 1.352 30 residues pruned to eliminate duplicates Z: 32 22.555 1.861 0.549 0.615 0.935 0.581 CB 1.348 32 residues pruned to eliminate duplicates Z: 21 18.972 1.997 0.568 0.523 0.900 0.600 CB 1.472 21 residues pruned to eliminate duplicates Z: 36 19.497 1.815 0.523 0.518 0.857 0.429 CB 1.367 36 residues pruned to eliminate duplicates Z: 21 19.659 1.827 0.612 0.635 0.900 0.650 CB 1.461 21 residues pruned to eliminate duplicates Z: 33 21.261 1.855 0.566 0.610 0.875 0.719 CB 1.333 33 residues pruned to eliminate duplicates Z: 38 22.816 1.861 0.663 0.567 0.892 0.622 CB 1.273 38 residues pruned to eliminate duplicates Z: 22 21.859 1.954 0.665 0.555 0.952 0.619 CB 1.459 22 residues pruned to eliminate duplicates Z: 29 17.514 1.851 0.539 0.522 0.893 0.500 CB 1.273 29 residues pruned to eliminate duplicates Z: 33 22.103 1.792 0.608 0.608 0.938 0.625 CB 1.306 33 residues pruned to eliminate duplicates Z: 23 18.763 1.929 0.471 0.622 0.909 0.636 CB 1.381 23 residues pruned to eliminate duplicates Z: 33 19.937 1.856 0.439 0.628 0.875 0.656 CB 1.337 33 residues pruned to eliminate duplicates Z: 14 17.574 1.949 0.725 0.756 0.846 0.846 CB 1.364 14 residues pruned to eliminate duplicates Z: 32 28.397 1.905 0.698 0.635 0.968 0.742 CB 1.436 32 residues pruned to eliminate duplicates Z: 9 3.175 1.609 0.099 0.363 0.625 0.500 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 5.150 1.721 0.190 0.616 0.800 0.600 CB 1.260 6 residues pruned to eliminate duplicates Z: 16 7.549 1.760 0.330 0.533 0.733 0.533 CB 1.099 16 residues pruned to eliminate duplicates Z: 22 8.937 1.587 0.384 0.462 0.810 0.476 CB 1.140 20 residues pruned to eliminate duplicates 330 residues left after pruning, divided into chains as follows: A: 15 B: 16 C: 6 D: 48 E: 101 F: 48 G: 16 H: 80 CC for partial structure against native data = 36.47 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.735, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.739, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.745, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.747, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1366 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 24.560 1.850 0.797 0.781 0.905 0.571 CB 1.392 B: 9 9.892 1.923 0.534 0.757 0.875 0.625 CB 1.078 C: 14 17.420 1.802 0.509 0.896 0.846 0.769 CB 1.503 D: 7 7.316 2.058 -0.312 0.803 1.000 0.833 CB 1.619 7 residues pruned to eliminate duplicates E: 10 20.326 1.969 0.679 0.906 1.000 0.333 CB 1.457 9 residues pruned to eliminate duplicates F: 12 15.625 1.838 0.292 0.902 1.000 0.818 CB 1.415 G: 7 15.435 2.084 0.291 0.869 1.000 0.833 CA 1.711 8 residues pruned to eliminate duplicates H: 14 13.980 1.724 0.197 0.878 1.000 0.923 CB 1.364 12 residues pruned to eliminate duplicates I: 15 13.813 1.660 0.348 0.909 0.929 0.786 CB 1.261 J: 13 15.000 1.878 0.401 0.852 1.000 0.750 CB 1.217 K: 7 16.133 2.075 0.361 0.852 1.000 0.833 CB 1.725 7 residues pruned to eliminate duplicates L: 19 26.094 1.869 0.590 0.926 1.000 0.833 CB 1.452 M: 9 8.958 1.793 0.176 0.831 1.000 0.625 CB 1.129 N: 12 13.402 1.799 0.682 0.859 0.818 0.727 CB 1.201 12 residues pruned to eliminate duplicates O: 7 13.482 1.983 0.721 0.812 1.000 0.833 CB 1.229 P: 12 21.826 1.907 0.614 0.929 1.000 1.000 CB 1.496 12 residues pruned to eliminate duplicates Q: 12 11.881 1.695 0.647 0.902 1.000 0.727 CB 0.915 12 residues pruned to eliminate duplicates R: 15 23.628 1.783 0.697 0.901 1.000 0.857 N 1.490 S: 21 27.926 1.805 0.652 0.912 1.000 0.850 CB 1.482 19 residues pruned to eliminate duplicates T: 8 13.120 1.934 0.815 0.870 1.000 1.000 CB 1.031 7 residues pruned to eliminate duplicates U: 14 14.124 1.691 0.625 0.844 0.846 0.769 CB 1.254 14 residues pruned to eliminate duplicates V: 13 14.986 1.986 0.473 0.796 0.917 0.833 CB 1.245 W: 14 23.560 1.847 0.670 0.852 1.000 0.769 N 1.567 14 residues pruned to eliminate duplicates X: 11 20.878 1.875 0.797 0.895 0.900 0.900 CB 1.560 11 residues pruned to eliminate duplicates Y: 14 14.658 1.735 0.635 0.846 0.846 0.615 CB 1.258 14 residues pruned to eliminate duplicates Z: 12 21.082 1.992 0.779 0.847 1.000 0.909 CB 1.332 Z: 10 18.211 1.971 0.539 0.898 1.000 0.778 CB 1.432 10 residues pruned to eliminate duplicates Z: 12 14.886 2.019 0.289 0.747 0.909 0.727 CB 1.522 12 residues pruned to eliminate duplicates Z: 18 16.738 1.820 0.531 0.593 0.941 0.588 CB 1.415 9 residues pruned to eliminate duplicates Z: 12 15.775 1.828 0.518 0.873 0.909 0.818 CB 1.373 12 residues pruned to eliminate duplicates Z: 12 11.278 1.715 0.496 0.730 1.000 0.727 CB 1.078 12 residues pruned to eliminate duplicates Z: 11 12.710 1.846 0.478 0.885 0.900 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 13 19.176 1.795 0.792 0.863 1.000 0.583 CB 1.262 13 residues pruned to eliminate duplicates Z: 14 13.841 1.744 0.671 0.855 0.923 0.538 CB 1.053 14 residues pruned to eliminate duplicates Z: 9 10.453 1.749 0.317 0.859 1.000 0.875 CB 1.182 Z: 13 16.586 1.899 0.578 0.772 1.000 0.750 CB 1.257 13 residues pruned to eliminate duplicates Z: 14 24.871 1.918 0.847 0.771 1.000 0.538 CB 1.532 13 residues pruned to eliminate duplicates Z: 22 18.838 1.715 0.972 0.855 1.000 0.524 CB 0.897 Z: 11 13.384 1.864 0.334 0.853 1.000 0.800 CB 1.258 11 residues pruned to eliminate duplicates Z: 12 20.663 1.916 0.685 0.860 1.000 0.909 CB 1.419 12 residues pruned to eliminate duplicates Z: 14 13.439 1.738 0.345 0.867 0.923 0.692 CB 1.264 13 residues pruned to eliminate duplicates Z: 11 13.047 1.756 0.590 0.837 0.800 0.800 CB 1.382 12 residues pruned to eliminate duplicates Z: 12 14.701 1.747 0.545 0.839 0.909 0.818 CB 1.349 Z: 12 17.114 2.006 0.700 0.788 0.909 0.545 CB 1.292 Z: 15 15.929 1.707 0.426 0.824 1.000 0.714 CB 1.321 13 residues pruned to eliminate duplicates Z: 20 19.886 1.833 0.579 0.865 0.895 0.632 CB 1.291 Z: 13 22.981 1.873 0.844 0.882 1.000 0.750 CB 1.391 14 residues pruned to eliminate duplicates Z: 19 29.290 1.855 0.924 0.910 1.000 0.667 CB 1.372 20 residues pruned to eliminate duplicates Z: 12 16.413 1.791 0.929 0.861 0.909 0.727 CB 1.158 10 residues pruned to eliminate duplicates Z: 10 9.978 1.412 0.704 0.744 1.000 0.556 CB 1.112 Z: 21 25.941 1.874 0.674 0.897 1.000 0.850 CB 1.324 21 residues pruned to eliminate duplicates Z: 13 17.780 1.809 0.666 0.826 1.000 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 41 23.488 1.748 0.701 0.681 0.825 0.425 CB 1.282 30 residues pruned to eliminate duplicates Z: 12 18.458 1.711 1.013 0.844 0.909 0.636 CB 1.322 12 residues pruned to eliminate duplicates Z: 12 11.290 1.887 0.791 0.805 0.909 0.545 CB 0.849 12 residues pruned to eliminate duplicates Z: 6 2.179 1.464 0.834 0.464 0.600 0.400 CB 0.628 Z: 13 23.444 1.999 0.622 0.823 1.000 0.917 CB 1.576 13 residues pruned to eliminate duplicates Z: 22 22.458 1.785 0.545 0.882 0.952 0.762 CB 1.349 22 residues pruned to eliminate duplicates Z: 11 15.394 1.771 0.486 0.880 1.000 0.700 CA 1.340 11 residues pruned to eliminate duplicates Z: 37 22.276 1.750 0.610 0.710 0.889 0.583 CB 1.225 33 residues pruned to eliminate duplicates Z: 11 16.759 1.804 0.566 0.877 1.000 0.900 CB 1.362 11 residues pruned to eliminate duplicates Z: 14 21.892 1.957 0.716 0.789 1.000 0.538 CB 1.403 14 residues pruned to eliminate duplicates Z: 11 19.095 1.871 0.651 0.857 1.000 0.700 CB 1.440 12 residues pruned to eliminate duplicates Z: 12 23.799 1.917 0.733 0.904 1.000 0.909 CB 1.538 12 residues pruned to eliminate duplicates Z: 12 13.006 1.977 0.519 0.784 0.909 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 16 14.967 1.750 0.359 0.875 0.933 0.800 CB 1.265 15 residues pruned to eliminate duplicates Z: 21 22.256 1.826 0.594 0.827 0.950 0.900 CB 1.355 21 residues pruned to eliminate duplicates Z: 17 16.442 1.713 0.764 0.836 1.000 0.625 CB 1.019 17 residues pruned to eliminate duplicates Z: 14 10.168 1.505 0.191 0.917 1.000 1.000 CB 1.111 Z: 13 18.615 1.907 0.430 0.830 0.917 0.750 CB 1.616 13 residues pruned to eliminate duplicates Z: 45 13.088 1.787 0.529 0.397 0.659 0.341 CB 1.221 45 residues pruned to eliminate duplicates Z: 14 18.395 1.808 0.552 0.836 1.000 0.923 CB 1.361 14 residues pruned to eliminate duplicates Z: 12 13.613 1.623 0.606 0.871 1.000 0.727 CB 1.149 14 residues pruned to eliminate duplicates Z: 13 18.965 2.014 0.592 0.771 1.000 0.833 CB 1.343 13 residues pruned to eliminate duplicates Z: 11 12.597 1.865 0.076 0.901 1.000 1.000 CB 1.417 11 residues pruned to eliminate duplicates Z: 7 8.582 1.764 0.397 0.867 0.833 0.667 CB 1.248 Z: 6 4.191 1.710 0.297 0.685 1.000 0.800 CB 0.713 Z: 20 24.749 1.846 0.820 0.826 0.895 0.684 CB 1.424 20 residues pruned to eliminate duplicates Z: 13 9.593 1.883 0.279 0.781 0.917 0.583 CB 0.979 12 residues pruned to eliminate duplicates Z: 19 30.067 1.837 0.941 0.929 1.000 0.833 CB 1.391 18 residues pruned to eliminate duplicates Z: 19 17.984 1.758 0.932 0.800 0.833 0.444 CB 1.152 19 residues pruned to eliminate duplicates Z: 15 13.491 1.755 0.306 0.727 1.000 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 12 17.034 1.907 0.618 0.785 1.000 0.727 N 1.296 12 residues pruned to eliminate duplicates Z: 11 11.995 1.981 0.489 0.773 0.900 0.700 CB 1.122 11 residues pruned to eliminate duplicates Z: 14 11.668 1.829 0.264 0.874 0.846 0.769 CB 1.204 14 residues pruned to eliminate duplicates Z: 9 14.612 1.966 0.378 0.864 1.000 0.625 CB 1.398 8 residues pruned to eliminate duplicates Z: 13 25.798 1.894 0.763 0.885 1.000 0.833 CB 1.610 13 residues pruned to eliminate duplicates Z: 19 27.963 1.855 0.955 0.905 1.000 0.889 CB 1.294 19 residues pruned to eliminate duplicates Z: 11 4.976 1.650 0.108 0.891 1.000 1.000 CB 0.619 Z: 8 15.534 1.696 0.764 0.883 1.000 0.571 CB 1.419 7 residues pruned to eliminate duplicates Z: 14 5.949 1.629 0.504 0.349 0.769 0.385 N 1.031 Z: 15 8.696 1.687 0.421 0.505 0.857 0.643 N 1.126 15 residues pruned to eliminate duplicates Z: 9 3.651 1.731 0.162 0.165 0.875 0.625 CB 1.102 Z: 19 29.494 1.828 0.950 0.902 1.000 0.833 CB 1.391 19 residues pruned to eliminate duplicates Z: 19 15.687 1.786 0.377 0.847 0.944 0.889 CB 1.182 19 residues pruned to eliminate duplicates Z: 13 13.547 1.698 0.334 0.858 1.000 0.750 CB 1.272 9 residues pruned to eliminate duplicates Z: 14 14.686 1.649 0.608 0.836 0.923 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 7 8.310 1.639 0.313 0.847 1.000 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 12 20.165 1.846 0.899 0.788 1.000 0.636 CB 1.347 12 residues pruned to eliminate duplicates Z: 22 28.885 1.791 0.798 0.905 1.000 0.667 CB 1.393 22 residues pruned to eliminate duplicates Z: 20 29.976 1.878 0.818 0.949 1.000 0.947 CB 1.390 20 residues pruned to eliminate duplicates Z: 13 16.130 1.723 0.657 0.814 0.917 0.750 CB 1.354 13 residues pruned to eliminate duplicates Z: 20 26.167 1.840 0.690 0.908 0.947 0.842 CB 1.447 20 residues pruned to eliminate duplicates Z: 15 8.275 1.731 0.816 0.503 0.714 0.643 CB 0.983 25 residues pruned to eliminate duplicates Z: 11 12.156 1.518 0.596 0.843 1.000 0.800 CB 1.181 11 residues pruned to eliminate duplicates Z: 7 18.883 1.941 1.331 0.818 1.000 0.833 CB 1.293 8 residues pruned to eliminate duplicates Z: 19 26.185 1.831 0.953 0.899 1.000 0.833 CB 1.233 19 residues pruned to eliminate duplicates Z: 10 11.074 1.755 0.666 0.816 1.000 0.778 CB 0.959 10 residues pruned to eliminate duplicates Z: 12 20.928 1.833 0.967 0.828 1.000 0.727 CB 1.318 12 residues pruned to eliminate duplicates Z: 19 21.335 1.785 0.597 0.901 0.944 0.833 CB 1.333 19 residues pruned to eliminate duplicates Z: 20 24.196 1.843 0.464 0.914 0.947 0.842 CB 1.536 20 residues pruned to eliminate duplicates Z: 19 23.944 1.827 0.902 0.874 1.000 0.722 CB 1.182 19 residues pruned to eliminate duplicates Z: 18 19.270 1.700 0.515 0.867 1.000 0.647 CA 1.328 16 residues pruned to eliminate duplicates Z: 19 32.146 1.847 1.047 0.937 1.000 0.833 CB 1.394 19 residues pruned to eliminate duplicates Z: 6 5.867 1.618 0.098 0.754 1.000 0.400 N 1.177 6 residues pruned to eliminate duplicates Z: 8 7.046 1.529 0.188 0.757 0.857 0.714 CB 1.360 8 residues pruned to eliminate duplicates Z: 20 24.595 1.817 0.721 0.866 0.947 0.579 CB 1.395 20 residues pruned to eliminate duplicates Z: 8 10.481 1.628 0.549 0.898 1.000 0.857 N 1.124 8 residues pruned to eliminate duplicates Z: 10 11.381 1.622 0.820 0.879 1.000 0.778 CB 0.931 6 residues pruned to eliminate duplicates Z: 16 15.375 2.014 0.270 0.773 0.933 0.800 CB 1.306 16 residues pruned to eliminate duplicates Z: 13 12.657 1.522 0.562 0.906 1.000 0.833 CB 1.093 12 residues pruned to eliminate duplicates Z: 7 2.866 1.583 0.380 0.431 0.833 0.500 CB 0.691 6 residues pruned to eliminate duplicates Z: 14 11.004 1.570 0.361 0.681 0.923 0.462 CB 1.310 14 residues pruned to eliminate duplicates Z: 7 3.116 1.461 0.644 0.646 0.833 0.500 CB 0.555 Z: 16 15.880 1.787 0.450 0.830 0.933 0.667 CB 1.275 16 residues pruned to eliminate duplicates Z: 6 3.267 1.432 0.390 0.456 1.000 0.400 CB 0.767 Z: 11 13.861 1.784 0.510 0.815 1.000 0.800 CB 1.238 11 residues pruned to eliminate duplicates Z: 6 3.325 1.452 0.209 0.421 0.800 0.800 C 1.150 6 1.659 1.853 0.602 0.877 1.000 1.000 CB 0.181 ? Z: 6 2.059 1.576 0.383 0.200 0.600 0.600 N 1.005 Z: 13 17.451 1.907 0.510 0.829 1.000 0.750 CB 1.317 13 residues pruned to eliminate duplicates Z: 13 9.671 1.709 0.308 0.739 0.917 0.667 CB 1.100 12 residues pruned to eliminate duplicates Z: 8 2.010 1.455 0.357 0.214 0.714 0.286 CB 0.755 Z: 15 15.858 1.691 0.686 0.816 1.000 0.786 CB 1.129 14 residues pruned to eliminate duplicates Z: 6 5.038 1.911 0.467 0.886 1.000 1.000 CB 0.580 Z: 16 13.014 1.846 0.491 0.659 0.933 0.600 CB 1.129 16 residues pruned to eliminate duplicates Z: 16 16.399 1.723 0.417 0.895 1.000 0.867 CB 1.243 16 residues pruned to eliminate duplicates Z: 14 23.769 1.875 0.608 0.871 1.000 0.769 N 1.595 14 residues pruned to eliminate duplicates Z: 10 9.018 1.563 0.195 0.893 1.000 0.889 CB 1.155 10 residues pruned to eliminate duplicates Z: 13 21.233 1.978 0.666 0.812 1.000 0.750 CB 1.418 14 residues pruned to eliminate duplicates Z: 14 11.823 1.723 0.071 0.897 1.000 0.923 CB 1.272 14 residues pruned to eliminate duplicates Z: 6 3.082 1.639 0.303 0.803 1.000 0.800 CB 0.495 Z: 17 19.850 1.729 0.501 0.882 1.000 0.812 CA 1.384 18 residues pruned to eliminate duplicates Z: 14 18.101 1.871 0.668 0.716 0.923 0.846 CA 1.433 14 residues pruned to eliminate duplicates Z: 14 18.128 1.879 0.461 0.742 1.000 0.692 CB 1.474 14 residues pruned to eliminate duplicates Z: 11 7.143 1.654 0.763 0.867 1.000 0.800 CB 0.567 11 residues pruned to eliminate duplicates Z: 10 14.482 1.842 0.437 0.905 1.000 1.000 CB 1.299 10 residues pruned to eliminate duplicates Z: 12 23.460 1.912 0.596 0.905 1.000 0.909 CB 1.650 12 residues pruned to eliminate duplicates Z: 17 12.801 1.710 0.701 0.815 0.812 0.625 CB 1.029 17 residues pruned to eliminate duplicates Z: 22 27.214 1.764 0.970 0.930 0.952 0.810 CB 1.255 22 residues pruned to eliminate duplicates Z: 18 29.180 1.851 0.873 0.923 1.000 0.824 CB 1.435 18 residues pruned to eliminate duplicates Z: 19 20.724 1.839 0.465 0.926 1.000 1.000 CB 1.272 19 residues pruned to eliminate duplicates Z: 11 15.179 1.749 0.289 0.877 1.000 0.900 CB 1.546 11 residues pruned to eliminate duplicates Z: 11 20.583 1.845 0.665 0.926 1.000 0.800 CB 1.486 11 residues pruned to eliminate duplicates Z: 19 12.924 1.751 0.573 0.589 0.778 0.611 CB 1.305 19 residues pruned to eliminate duplicates Z: 7 4.063 1.199 0.667 0.823 1.000 0.667 N 0.627 Z: 6 4.543 1.704 0.693 0.656 0.800 0.800 CB 0.761 Z: 8 12.016 1.872 0.621 0.889 1.000 1.000 CB 1.077 8 residues pruned to eliminate duplicates Z: 6 5.821 1.729 0.596 0.738 1.000 0.200 CB 0.762 6 residues pruned to eliminate duplicates Z: 6 3.246 1.564 0.272 0.628 0.800 0.600 CB 0.809 Z: 11 14.250 1.828 0.410 0.842 1.000 0.900 CB 1.303 11 residues pruned to eliminate duplicates Z: 6 3.538 1.863 0.483 0.875 1.000 1.000 CB 0.416 6 residues pruned to eliminate duplicates Z: 17 14.055 1.709 0.183 0.891 1.000 0.812 CB 1.249 17 residues pruned to eliminate duplicates Z: 17 19.080 1.743 0.675 0.832 0.938 0.750 CB 1.308 18 residues pruned to eliminate duplicates Z: 14 13.433 1.583 0.483 0.807 1.000 0.769 CB 1.214 13 residues pruned to eliminate duplicates Z: 22 16.709 1.773 0.571 0.758 0.905 0.714 CB 1.150 22 residues pruned to eliminate duplicates Z: 17 17.081 1.948 0.572 0.855 0.938 0.688 CB 1.098 17 residues pruned to eliminate duplicates Z: 14 13.555 1.674 0.412 0.873 1.000 0.846 CB 1.159 14 residues pruned to eliminate duplicates Z: 14 15.735 1.812 0.397 0.858 1.000 0.923 CB 1.270 14 residues pruned to eliminate duplicates Z: 6 5.587 1.750 0.480 0.872 1.000 1.000 CB 0.703 Z: 7 6.548 1.792 0.004 0.747 1.000 0.833 CA 1.191 7 residues pruned to eliminate duplicates Z: 6 3.686 1.609 0.230 0.786 1.000 0.800 CB 0.648 4 residues pruned to eliminate duplicates Z: 14 8.289 1.707 0.618 0.690 0.923 0.692 CB 0.758 6 residues pruned to eliminate duplicates Z: 12 15.124 1.774 0.297 0.866 1.000 0.727 CB 1.451 13 residues pruned to eliminate duplicates Z: 11 8.088 1.699 0.422 0.699 0.700 0.400 CB 1.261 11 residues pruned to eliminate duplicates Z: 11 17.269 1.798 0.665 0.776 1.000 0.800 CB 1.430 11 residues pruned to eliminate duplicates Z: 28 22.728 1.687 0.655 0.710 0.889 0.704 CB 1.458 28 residues pruned to eliminate duplicates Z: 18 17.332 1.744 0.363 0.872 1.000 0.824 CB 1.289 18 residues pruned to eliminate duplicates Z: 19 25.120 1.836 0.827 0.907 1.000 0.833 CB 1.254 19 residues pruned to eliminate duplicates Z: 8 11.771 1.818 0.361 0.863 1.000 0.857 CB 1.319 8 residues pruned to eliminate duplicates Z: 10 7.443 1.581 0.173 0.901 1.000 1.000 CB 0.955 10 residues pruned to eliminate duplicates Z: 14 5.617 1.518 0.775 0.387 0.615 0.308 N 1.059 14 residues pruned to eliminate duplicates Z: 11 17.447 1.763 0.677 0.781 1.000 0.800 CB 1.456 11 residues pruned to eliminate duplicates Z: 9 5.350 1.712 0.350 0.658 0.875 0.750 CB 0.807 Z: 11 6.047 1.532 0.554 0.623 0.800 0.600 CB 0.894 11 residues pruned to eliminate duplicates Z: 21 24.220 1.837 0.596 0.911 0.950 0.900 CB 1.379 21 residues pruned to eliminate duplicates Z: 39 28.802 1.753 0.866 0.768 0.974 0.632 CB 1.157 39 residues pruned to eliminate duplicates Z: 6 8.718 1.798 0.290 0.876 1.000 0.800 CB 1.222 6 residues pruned to eliminate duplicates Z: 14 15.423 1.853 0.478 0.799 1.000 0.769 CB 1.202 14 residues pruned to eliminate duplicates Z: 12 5.369 1.529 0.942 0.263 0.727 0.455 N 0.983 Z: 22 22.710 1.786 0.870 0.932 0.952 0.619 CB 1.088 22 residues pruned to eliminate duplicates Z: 6 3.960 1.341 0.828 0.299 1.000 0.400 O 0.903 Z: 9 3.878 1.638 0.390 0.355 0.750 0.375 CB 0.939 Z: 13 14.873 1.633 0.695 0.859 0.917 0.667 CB 1.245 13 residues pruned to eliminate duplicates 6 1.394 1.302 0.013 0.297 0.800 0.400 N 0.742 ? Z: 37 22.282 1.711 0.663 0.675 0.861 0.583 CB 1.289 38 residues pruned to eliminate duplicates Z: 14 11.815 1.831 0.157 0.822 0.923 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 20 16.203 1.891 0.251 0.761 0.947 0.632 CB 1.316 20 residues pruned to eliminate duplicates Z: 21 22.734 1.764 0.646 0.868 0.950 0.750 CB 1.347 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 7.269 1.686 0.590 0.463 0.909 0.455 CB 0.934 12 residues pruned to eliminate duplicates Z: 18 12.932 1.862 0.545 0.565 0.882 0.412 CB 1.161 18 residues pruned to eliminate duplicates Z: 18 7.231 1.721 0.558 0.380 0.706 0.294 CB 1.053 18 residues pruned to eliminate duplicates Z: 22 15.102 1.787 0.386 0.667 0.857 0.619 CB 1.330 26 residues pruned to eliminate duplicates Z: 13 17.781 1.918 0.608 0.727 1.000 0.750 CB 1.357 13 residues pruned to eliminate duplicates Z: 38 19.447 1.790 0.513 0.530 0.946 0.541 CB 1.213 46 residues pruned to eliminate duplicates Z: 12 20.144 2.035 0.845 0.741 0.909 0.727 CB 1.434 12 residues pruned to eliminate duplicates Z: 17 12.389 1.835 0.680 0.612 0.875 0.688 CB 1.032 17 residues pruned to eliminate duplicates Z: 13 20.042 1.806 0.993 0.792 1.000 0.583 CB 1.244 13 residues pruned to eliminate duplicates Z: 20 16.272 1.857 0.836 0.535 0.842 0.579 N 1.257 24 residues pruned to eliminate duplicates Z: 14 19.972 1.829 1.063 0.797 0.923 0.615 CB 1.226 14 residues pruned to eliminate duplicates Z: 20 13.019 1.791 0.673 0.573 0.842 0.579 CB 1.103 20 residues pruned to eliminate duplicates Z: 19 18.480 1.882 0.811 0.613 0.944 0.556 CB 1.216 19 residues pruned to eliminate duplicates Z: 7 6.181 1.733 0.582 0.329 0.833 0.500 CB 1.334 Z: 17 19.114 1.740 0.635 0.722 1.000 0.688 CB 1.375 24 residues pruned to eliminate duplicates Z: 16 18.770 1.800 0.808 0.717 0.933 0.800 CB 1.311 16 residues pruned to eliminate duplicates Z: 16 19.977 1.868 0.760 0.715 0.933 0.667 CB 1.383 16 residues pruned to eliminate duplicates Z: 19 14.188 1.826 0.772 0.565 0.833 0.389 CB 1.165 19 residues pruned to eliminate duplicates Z: 15 23.771 1.832 0.938 0.742 1.000 0.786 CB 1.441 15 residues pruned to eliminate duplicates Z: 15 23.113 1.884 0.833 0.767 0.929 0.643 CB 1.521 15 residues pruned to eliminate duplicates Z: 20 15.750 1.735 0.731 0.568 0.895 0.474 CB 1.259 20 residues pruned to eliminate duplicates Z: 15 25.455 1.880 0.777 0.827 1.000 0.714 CB 1.535 15 residues pruned to eliminate duplicates Z: 14 7.479 1.622 0.682 0.489 0.769 0.385 CB 0.999 14 residues pruned to eliminate duplicates Z: 16 19.900 1.855 0.779 0.741 0.933 0.400 CB 1.344 16 residues pruned to eliminate duplicates Z: 16 10.352 1.745 0.734 0.451 0.733 0.533 CB 1.266 16 residues pruned to eliminate duplicates Z: 16 21.649 1.874 0.835 0.723 0.933 0.733 CB 1.424 16 residues pruned to eliminate duplicates Z: 20 18.484 1.765 0.646 0.679 0.947 0.737 CB 1.307 20 residues pruned to eliminate duplicates Z: 12 6.512 1.597 0.961 0.370 0.727 0.273 CB 0.990 9 residues pruned to eliminate duplicates Z: 6 6.188 1.593 1.102 0.754 0.600 0.600 CB 1.099 6 residues pruned to eliminate duplicates Z: 9 10.361 1.679 0.914 0.668 0.875 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 10 9.829 1.707 0.769 0.567 0.778 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 8 5.294 1.581 0.518 0.813 0.857 0.571 CB 0.741 7 residues pruned to eliminate duplicates Z: 14 11.351 1.586 0.322 0.856 1.000 0.769 CB 1.107 14 residues pruned to eliminate duplicates Z: 10 9.051 1.769 0.311 0.643 1.000 0.556 CB 1.139 10 residues pruned to eliminate duplicates Z: 20 14.594 1.751 0.418 0.627 0.947 0.579 CB 1.263 20 residues pruned to eliminate duplicates Z: 12 9.259 1.706 0.475 0.683 0.909 0.636 CB 1.032 12 residues pruned to eliminate duplicates Z: 23 8.045 1.656 0.580 0.455 0.727 0.409 CB 0.944 23 residues pruned to eliminate duplicates Z: 13 9.613 1.719 0.515 0.692 0.917 0.667 CB 0.975 13 residues pruned to eliminate duplicates Z: 15 12.023 1.686 0.568 0.642 0.929 0.714 CB 1.146 15 residues pruned to eliminate duplicates Z: 31 26.586 1.844 0.569 0.809 1.000 0.700 CB 1.283 31 residues pruned to eliminate duplicates Z: 14 13.516 1.683 0.607 0.690 1.000 0.615 CB 1.164 14 residues pruned to eliminate duplicates Z: 31 20.442 1.791 0.540 0.670 0.933 0.600 CB 1.239 31 residues pruned to eliminate duplicates Z: 31 30.292 1.850 0.564 0.839 1.000 0.700 CB 1.428 31 residues pruned to eliminate duplicates Z: 20 9.690 1.689 0.641 0.409 0.789 0.316 CB 1.117 20 residues pruned to eliminate duplicates Z: 35 20.720 1.777 0.405 0.695 0.912 0.647 CB 1.306 35 residues pruned to eliminate duplicates Z: 32 26.230 1.826 0.518 0.819 0.968 0.742 CB 1.332 32 residues pruned to eliminate duplicates Z: 26 23.668 1.823 0.716 0.715 0.920 0.760 CB 1.354 26 residues pruned to eliminate duplicates Z: 31 28.568 1.847 0.586 0.822 0.967 0.867 CB 1.393 31 residues pruned to eliminate duplicates Z: 32 29.890 1.847 0.725 0.829 0.935 0.774 CB 1.355 32 residues pruned to eliminate duplicates Z: 33 30.556 1.829 0.656 0.822 0.969 0.719 CB 1.393 33 residues pruned to eliminate duplicates Z: 30 29.958 1.844 0.745 0.807 1.000 0.690 CB 1.323 30 residues pruned to eliminate duplicates Z: 38 27.688 1.792 0.649 0.729 0.946 0.676 CB 1.325 38 residues pruned to eliminate duplicates Z: 16 18.914 1.811 0.782 0.685 0.867 0.600 CB 1.474 16 residues pruned to eliminate duplicates Z: 33 24.694 1.796 0.687 0.632 0.938 0.688 CB 1.358 33 residues pruned to eliminate duplicates Z: 34 27.764 1.816 0.735 0.765 0.909 0.636 CB 1.334 34 residues pruned to eliminate duplicates Z: 17 23.100 1.891 0.911 0.682 0.875 0.688 CB 1.545 17 residues pruned to eliminate duplicates Z: 30 27.540 1.808 0.847 0.668 0.931 0.690 CB 1.408 30 residues pruned to eliminate duplicates Z: 36 22.197 1.743 0.746 0.634 0.914 0.657 CB 1.189 36 residues pruned to eliminate duplicates Z: 32 29.218 1.811 0.698 0.779 0.968 0.677 CB 1.379 32 residues pruned to eliminate duplicates Z: 33 26.522 1.798 0.728 0.763 0.938 0.688 CB 1.274 33 residues pruned to eliminate duplicates Z: 29 18.405 1.690 0.669 0.658 0.857 0.536 N 1.243 29 residues pruned to eliminate duplicates Z: 33 32.934 1.843 0.818 0.775 0.969 0.594 CB 1.407 34 residues pruned to eliminate duplicates Z: 18 26.704 1.879 1.000 0.873 0.941 0.824 CB 1.334 18 residues pruned to eliminate duplicates Z: 21 19.000 1.697 0.753 0.717 0.900 0.700 CB 1.304 21 residues pruned to eliminate duplicates Z: 16 9.407 1.668 0.667 0.580 0.800 0.467 CB 1.011 Z: 9 8.542 1.740 0.290 0.776 0.875 0.625 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 9.151 1.769 0.348 0.694 0.875 0.375 CB 1.299 9 residues pruned to eliminate duplicates Z: 13 13.183 1.807 0.488 0.816 0.833 0.833 CB 1.291 16 residues pruned to eliminate duplicates Z: 13 15.856 1.804 0.422 0.880 1.000 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 12 16.547 1.857 0.362 0.914 1.000 0.909 CB 1.395 13 residues pruned to eliminate duplicates Z: 12 15.425 1.824 0.471 0.856 1.000 0.727 CB 1.279 12 residues pruned to eliminate duplicates Z: 13 16.329 1.850 0.456 0.888 0.917 0.917 CB 1.376 12 residues pruned to eliminate duplicates Z: 13 17.795 1.774 0.555 0.858 1.000 0.667 CB 1.371 12 residues pruned to eliminate duplicates Z: 14 18.611 1.799 0.550 0.908 1.000 0.846 CB 1.316 13 residues pruned to eliminate duplicates Z: 13 14.204 1.725 0.704 0.926 0.750 0.667 CB 1.304 13 residues pruned to eliminate duplicates Z: 11 14.265 1.727 0.783 0.610 1.000 0.500 CB 1.321 11 residues pruned to eliminate duplicates Z: 10 18.171 1.834 1.138 0.764 0.889 0.778 N 1.375 10 residues pruned to eliminate duplicates Z: 28 20.499 1.925 0.508 0.656 0.889 0.519 CB 1.323 28 residues pruned to eliminate duplicates Z: 15 11.888 1.862 0.632 0.635 0.857 0.429 CB 1.074 15 residues pruned to eliminate duplicates Z: 29 21.995 1.941 0.515 0.668 0.893 0.393 CB 1.355 31 residues pruned to eliminate duplicates Z: 11 10.866 1.884 0.577 0.790 0.700 0.500 CB 1.281 11 residues pruned to eliminate duplicates Z: 28 23.556 1.953 0.543 0.677 0.926 0.556 CB 1.380 28 residues pruned to eliminate duplicates Z: 19 17.892 1.957 0.464 0.710 1.000 0.500 CB 1.217 19 residues pruned to eliminate duplicates Z: 19 12.135 1.809 0.720 0.457 0.833 0.333 CB 1.153 19 residues pruned to eliminate duplicates Z: 23 22.280 1.984 0.582 0.647 0.955 0.591 CB 1.382 26 residues pruned to eliminate duplicates Z: 14 19.239 1.917 0.795 0.694 0.923 0.538 CB 1.407 14 residues pruned to eliminate duplicates Z: 27 22.109 1.943 0.536 0.650 0.962 0.538 CB 1.313 26 residues pruned to eliminate duplicates Z: 14 12.520 1.680 0.568 0.863 1.000 0.846 CB 0.968 14 residues pruned to eliminate duplicates Z: 28 22.874 1.968 0.600 0.700 0.889 0.593 CB 1.311 28 residues pruned to eliminate duplicates Z: 28 22.229 1.971 0.617 0.657 0.889 0.444 CB 1.305 28 residues pruned to eliminate duplicates Z: 11 26.210 1.897 1.099 0.866 1.000 0.700 CB 1.524 11 residues pruned to eliminate duplicates Z: 17 17.801 1.915 0.548 0.655 0.938 0.500 CB 1.387 17 residues pruned to eliminate duplicates Z: 29 23.964 1.991 0.591 0.663 0.893 0.607 CB 1.378 29 residues pruned to eliminate duplicates Z: 16 18.316 1.963 0.421 0.704 0.933 0.533 CB 1.508 16 residues pruned to eliminate duplicates Z: 28 24.361 1.965 0.658 0.679 0.963 0.481 CB 1.268 28 residues pruned to eliminate duplicates Z: 27 26.631 1.954 0.598 0.737 0.962 0.538 CB 1.407 27 residues pruned to eliminate duplicates Z: 27 20.813 1.957 0.561 0.655 0.846 0.462 CB 1.367 27 residues pruned to eliminate duplicates Z: 29 23.696 1.985 0.514 0.663 0.929 0.393 CB 1.381 29 residues pruned to eliminate duplicates Z: 27 22.356 1.949 0.552 0.698 0.923 0.577 CB 1.310 27 residues pruned to eliminate duplicates Z: 18 14.553 1.902 0.451 0.715 0.824 0.471 CB 1.278 16 residues pruned to eliminate duplicates Z: 10 6.451 1.696 0.191 0.854 1.000 1.000 CB 0.786 10 residues pruned to eliminate duplicates Z: 8 7.889 1.913 0.177 0.828 1.000 1.000 CB 0.997 8 residues pruned to eliminate duplicates Z: 8 7.420 1.865 0.389 0.802 1.000 0.571 CB 0.832 8 residues pruned to eliminate duplicates Z: 9 12.964 1.805 0.458 0.778 1.000 0.750 CB 1.363 8 residues pruned to eliminate duplicates Z: 13 11.859 1.715 0.571 0.761 1.000 0.833 CB 1.008 13 residues pruned to eliminate duplicates Z: 33 12.478 1.721 0.597 0.393 0.812 0.500 CB 1.107 35 residues pruned to eliminate duplicates Z: 11 14.531 1.682 0.843 0.733 1.000 0.700 CB 1.203 11 residues pruned to eliminate duplicates Z: 24 11.535 1.748 0.624 0.459 0.826 0.304 CB 1.069 24 residues pruned to eliminate duplicates Z: 36 20.713 1.826 0.502 0.552 0.886 0.600 CB 1.369 37 residues pruned to eliminate duplicates Z: 11 13.702 1.706 0.591 0.845 1.000 0.900 CB 1.187 11 residues pruned to eliminate duplicates Z: 46 19.190 1.754 0.487 0.556 0.933 0.667 CB 1.113 46 residues pruned to eliminate duplicates Z: 38 16.898 1.803 0.425 0.506 0.811 0.514 CB 1.325 38 residues pruned to eliminate duplicates Z: 27 10.909 1.783 0.419 0.372 0.769 0.423 CB 1.260 27 residues pruned to eliminate duplicates Z: 30 15.421 1.841 0.320 0.495 0.931 0.552 CB 1.273 30 residues pruned to eliminate duplicates Z: 41 25.055 1.817 0.488 0.624 0.975 0.675 CB 1.337 41 residues pruned to eliminate duplicates Z: 37 20.393 1.824 0.350 0.614 0.944 0.639 CB 1.312 37 residues pruned to eliminate duplicates Z: 32 19.486 1.824 0.362 0.567 0.903 0.613 CB 1.463 32 residues pruned to eliminate duplicates Z: 26 15.761 1.849 0.290 0.558 0.880 0.520 CB 1.419 26 residues pruned to eliminate duplicates Z: 17 25.831 1.992 0.600 0.687 1.000 0.812 CB 1.707 18 residues pruned to eliminate duplicates Z: 6 7.849 2.038 0.102 0.424 1.000 0.600 CA 1.690 6 residues pruned to eliminate duplicates Z: 27 18.825 1.864 0.371 0.619 0.962 0.692 CB 1.343 27 residues pruned to eliminate duplicates Z: 21 20.367 1.900 0.622 0.564 0.950 0.550 CB 1.462 21 residues pruned to eliminate duplicates Z: 42 21.047 1.830 0.492 0.621 0.927 0.634 CB 1.159 42 residues pruned to eliminate duplicates Z: 33 24.382 1.862 0.603 0.612 0.938 0.625 CB 1.385 33 residues pruned to eliminate duplicates Z: 32 20.117 1.857 0.488 0.595 0.871 0.613 CB 1.371 32 residues pruned to eliminate duplicates Z: 33 18.689 1.810 0.582 0.569 0.812 0.469 CB 1.329 33 residues pruned to eliminate duplicates Z: 34 14.998 1.741 0.607 0.459 0.788 0.485 CB 1.235 34 residues pruned to eliminate duplicates Z: 30 16.936 1.846 0.458 0.520 0.862 0.448 CB 1.328 30 residues pruned to eliminate duplicates Z: 9 3.529 1.720 0.162 0.436 0.625 0.000 CB 1.067 Z: 9 9.140 1.713 0.662 0.666 0.875 0.500 CB 1.113 18 residues pruned to eliminate duplicates Z: 9 11.537 1.616 0.829 0.656 0.875 0.625 CB 1.364 9 residues pruned to eliminate duplicates Z: 8 8.468 1.706 0.536 0.801 0.714 0.714 CB 1.314 8 residues pruned to eliminate duplicates Z: 12 6.808 1.714 0.390 0.534 0.818 0.545 CB 1.018 12 residues pruned to eliminate duplicates Z: 26 16.097 1.776 0.587 0.761 0.800 0.600 CB 1.133 26 residues pruned to eliminate duplicates Z: 15 6.431 1.628 0.434 0.391 0.714 0.286 CB 1.158 15 residues pruned to eliminate duplicates Z: 10 4.594 1.738 0.536 0.455 0.667 0.444 CB 0.901 10 residues pruned to eliminate duplicates Z: 22 15.432 1.830 0.515 0.711 0.810 0.476 CB 1.238 22 residues pruned to eliminate duplicates Z: 11 11.744 1.798 0.519 0.802 1.000 0.900 CB 1.045 11 residues pruned to eliminate duplicates Z: 25 16.873 1.763 0.558 0.730 0.958 0.667 CB 1.064 25 residues pruned to eliminate duplicates Z: 25 10.230 1.645 0.565 0.513 0.708 0.333 CB 1.130 25 residues pruned to eliminate duplicates Z: 20 13.610 1.745 0.572 0.669 0.842 0.579 CB 1.156 20 residues pruned to eliminate duplicates Z: 21 16.362 1.838 0.432 0.750 0.900 0.550 CB 1.235 21 residues pruned to eliminate duplicates Z: 20 15.581 1.816 0.463 0.736 0.947 0.526 CB 1.149 20 residues pruned to eliminate duplicates Z: 12 12.964 1.831 0.387 0.820 0.909 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 17 13.868 1.764 0.489 0.725 0.875 0.562 CB 1.232 14 residues pruned to eliminate duplicates Z: 16 14.772 1.732 0.438 0.863 0.933 0.600 CA 1.204 17 residues pruned to eliminate duplicates Z: 13 12.415 1.856 0.125 0.812 1.000 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 54 25.639 1.819 0.492 0.632 0.906 0.566 CB 1.265 53 residues pruned to eliminate duplicates Z: 15 14.532 1.781 0.363 0.871 1.000 0.786 CA 1.168 15 residues pruned to eliminate duplicates Z: 21 18.353 1.897 0.556 0.519 1.000 0.600 CB 1.364 21 residues pruned to eliminate duplicates Z: 29 19.291 1.905 0.482 0.607 0.893 0.500 CB 1.306 37 residues pruned to eliminate duplicates Z: 16 16.143 1.860 0.594 0.677 0.933 0.733 CB 1.279 16 residues pruned to eliminate duplicates Z: 39 18.076 1.802 0.432 0.588 0.921 0.474 CB 1.135 39 residues pruned to eliminate duplicates Z: 16 9.812 1.723 0.492 0.455 0.933 0.467 CB 1.106 16 residues pruned to eliminate duplicates Z: 18 14.713 1.935 0.584 0.537 0.882 0.529 CB 1.273 18 residues pruned to eliminate duplicates Z: 22 14.659 1.834 0.539 0.540 0.810 0.524 CB 1.346 22 residues pruned to eliminate duplicates Z: 17 12.669 1.882 0.460 0.573 0.875 0.625 CB 1.227 17 residues pruned to eliminate duplicates Z: 20 12.420 1.845 0.555 0.470 0.895 0.579 CB 1.144 20 residues pruned to eliminate duplicates Z: 20 12.463 1.836 0.440 0.549 0.895 0.579 CB 1.152 20 residues pruned to eliminate duplicates Z: 44 24.687 1.866 0.480 0.624 0.953 0.512 CB 1.272 44 residues pruned to eliminate duplicates Z: 17 13.706 1.915 0.525 0.608 0.875 0.688 CB 1.211 17 residues pruned to eliminate duplicates Z: 38 20.839 1.852 0.366 0.637 0.919 0.622 CB 1.296 38 residues pruned to eliminate duplicates Z: 20 19.798 1.948 0.712 0.567 0.947 0.421 CB 1.347 20 residues pruned to eliminate duplicates Z: 6 2.411 1.649 0.234 0.388 0.600 0.400 CB 0.994 6 residues pruned to eliminate duplicates Z: 39 23.037 1.743 0.472 0.722 0.895 0.632 CB 1.332 40 residues pruned to eliminate duplicates Z: 9 8.613 1.648 0.094 0.910 1.000 0.750 CB 1.198 9 residues pruned to eliminate duplicates Z: 15 9.384 1.571 0.187 0.728 1.000 0.786 CB 1.095 14 residues pruned to eliminate duplicates Z: 11 11.683 1.555 0.452 0.822 1.000 0.800 CB 1.237 11 residues pruned to eliminate duplicates Z: 14 9.419 1.621 0.262 0.695 0.923 0.769 CB 1.158 14 residues pruned to eliminate duplicates Z: 34 20.240 1.755 0.548 0.710 0.939 0.788 CB 1.142 34 residues pruned to eliminate duplicates Z: 15 7.774 1.589 0.233 0.561 0.857 0.571 CB 1.166 15 residues pruned to eliminate duplicates Z: 18 11.094 1.676 0.364 0.691 0.941 0.765 CB 1.050 18 residues pruned to eliminate duplicates Z: 16 11.124 1.634 0.340 0.702 1.000 0.733 CB 1.092 16 residues pruned to eliminate duplicates Z: 27 19.040 1.731 0.379 0.732 0.962 0.654 CB 1.320 27 residues pruned to eliminate duplicates Z: 20 22.962 1.805 0.432 0.893 1.000 0.789 CB 1.463 20 residues pruned to eliminate duplicates Z: 29 24.040 1.763 0.447 0.835 1.000 0.750 CB 1.334 30 residues pruned to eliminate duplicates Z: 7 3.692 1.432 0.648 0.724 0.667 0.500 CB 0.783 7 residues pruned to eliminate duplicates Z: 29 23.923 1.768 0.528 0.784 0.964 0.821 CB 1.352 29 residues pruned to eliminate duplicates Z: 37 23.377 1.749 0.649 0.688 0.889 0.694 CB 1.280 37 residues pruned to eliminate duplicates Z: 30 21.378 1.770 0.457 0.770 0.931 0.724 CB 1.302 30 residues pruned to eliminate duplicates Z: 37 18.196 1.775 0.394 0.645 0.833 0.583 CB 1.285 37 residues pruned to eliminate duplicates Z: 36 22.632 1.730 0.619 0.675 0.914 0.571 CB 1.271 36 residues pruned to eliminate duplicates Z: 46 23.861 1.712 0.604 0.697 0.867 0.667 CB 1.248 46 residues pruned to eliminate duplicates Z: 19 16.860 1.835 0.816 0.719 0.889 0.500 CB 1.101 19 residues pruned to eliminate duplicates Z: 32 24.345 1.765 0.692 0.820 0.935 0.548 CB 1.186 32 residues pruned to eliminate duplicates Z: 25 20.710 1.840 0.685 0.798 0.917 0.625 CB 1.146 25 residues pruned to eliminate duplicates Z: 34 25.282 1.784 0.606 0.732 0.970 0.455 CB 1.286 34 residues pruned to eliminate duplicates Z: 36 23.642 1.761 0.811 0.708 0.886 0.571 CB 1.172 36 residues pruned to eliminate duplicates Z: 36 25.288 1.764 0.658 0.723 0.943 0.486 CB 1.267 36 residues pruned to eliminate duplicates Z: 21 15.799 1.823 0.654 0.661 0.900 0.450 CB 1.121 21 residues pruned to eliminate duplicates Z: 22 19.182 1.796 0.728 0.681 0.952 0.619 CB 1.200 22 residues pruned to eliminate duplicates Z: 35 26.304 1.807 0.623 0.748 0.912 0.618 CB 1.352 35 residues pruned to eliminate duplicates Z: 23 19.136 1.827 0.792 0.689 0.909 0.545 CB 1.152 23 residues pruned to eliminate duplicates Z: 48 27.120 1.708 0.691 0.685 0.915 0.447 CB 1.264 47 residues pruned to eliminate duplicates Z: 14 17.221 1.738 0.465 0.903 1.000 0.923 CB 1.337 14 residues pruned to eliminate duplicates Z: 35 26.116 1.791 0.646 0.732 0.971 0.647 CB 1.270 33 residues pruned to eliminate duplicates Z: 14 15.356 1.634 0.527 0.904 1.000 0.769 CB 1.216 13 residues pruned to eliminate duplicates Z: 13 16.797 1.722 0.485 0.903 1.000 0.917 O 1.352 13 residues pruned to eliminate duplicates Z: 9 16.486 1.915 0.411 0.886 1.000 1.000 O 1.557 9 residues pruned to eliminate duplicates Z: 10 19.397 1.870 0.705 0.900 1.000 0.889 CB 1.449 11 residues pruned to eliminate duplicates Z: 12 16.936 1.770 0.488 0.874 1.000 0.909 CB 1.412 12 residues pruned to eliminate duplicates Z: 13 14.738 1.677 0.536 0.722 1.000 0.750 CB 1.351 13 residues pruned to eliminate duplicates Z: 11 17.993 1.786 0.645 0.879 1.000 0.800 CB 1.404 11 residues pruned to eliminate duplicates Z: 30 22.695 1.808 0.697 0.758 0.828 0.517 CB 1.320 30 residues pruned to eliminate duplicates Z: 46 27.773 1.773 0.697 0.715 0.867 0.600 CB 1.306 46 residues pruned to eliminate duplicates Z: 11 19.042 1.870 0.722 0.891 1.000 0.800 CB 1.344 11 residues pruned to eliminate duplicates Z: 10 17.652 1.856 0.798 0.881 0.889 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 16 12.444 1.740 0.564 0.701 0.867 0.733 CB 1.135 16 residues pruned to eliminate duplicates Z: 14 11.023 1.833 0.251 0.746 0.923 0.846 CB 1.159 14 residues pruned to eliminate duplicates Z: 11 7.030 1.584 0.383 0.460 0.800 0.600 O 1.321 11 residues pruned to eliminate duplicates Z: 18 13.548 1.675 0.569 0.649 0.882 0.588 CB 1.233 18 residues pruned to eliminate duplicates Z: 14 17.889 1.833 0.490 0.727 1.000 0.615 CB 1.480 15 residues pruned to eliminate duplicates Z: 15 14.082 1.841 0.309 0.803 0.929 0.786 CB 1.290 15 residues pruned to eliminate duplicates Z: 13 17.510 1.925 0.422 0.852 1.000 0.833 CB 1.366 13 residues pruned to eliminate duplicates Z: 16 14.933 1.776 0.492 0.651 0.933 0.733 CB 1.354 16 residues pruned to eliminate duplicates Z: 18 13.005 1.705 0.620 0.592 0.941 0.471 CB 1.111 18 residues pruned to eliminate duplicates Z: 15 19.061 1.793 0.731 0.704 0.929 0.857 CB 1.469 15 residues pruned to eliminate duplicates Z: 14 14.175 1.866 0.324 0.818 1.000 0.769 CB 1.208 14 residues pruned to eliminate duplicates Z: 15 14.828 1.779 0.466 0.684 0.929 0.643 CB 1.383 15 residues pruned to eliminate duplicates Z: 15 17.208 1.832 0.663 0.703 1.000 0.643 CB 1.254 15 residues pruned to eliminate duplicates Z: 16 14.821 1.747 0.514 0.755 0.933 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 29 12.314 1.669 0.409 0.440 0.893 0.464 CB 1.180 29 residues pruned to eliminate duplicates Z: 9 3.024 1.540 0.065 0.221 0.875 0.500 CB 1.034 Z: 8 4.517 1.653 0.218 0.471 0.857 0.714 CB 1.019 8 residues pruned to eliminate duplicates Z: 8 5.676 1.640 0.238 0.593 0.857 0.571 CB 1.128 7 residues pruned to eliminate duplicates Z: 7 4.557 1.713 0.355 0.667 0.667 0.500 CB 1.030 7 residues pruned to eliminate duplicates Z: 20 7.982 1.622 0.451 0.391 0.789 0.526 CB 1.106 30 residues pruned to eliminate duplicates Z: 11 4.428 1.626 0.101 0.349 0.900 0.500 CB 1.024 Z: 9 13.873 2.009 0.413 0.739 1.000 0.500 CB 1.395 9 residues pruned to eliminate duplicates Z: 8 14.348 2.062 0.504 0.818 0.857 0.714 CB 1.548 7 residues pruned to eliminate duplicates Z: 6 8.160 1.882 0.092 0.674 1.000 0.600 N 1.512 6 residues pruned to eliminate duplicates Z: 11 8.060 1.899 0.449 0.685 0.800 0.600 CB 0.977 11 residues pruned to eliminate duplicates Z: 10 8.893 2.004 0.236 0.714 0.889 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 15.209 2.043 0.491 0.844 1.000 0.857 CB 1.404 8 residues pruned to eliminate duplicates Z: 11 11.513 1.934 0.599 0.680 0.900 0.600 CB 1.109 11 residues pruned to eliminate duplicates Z: 16 10.103 1.879 0.354 0.534 0.800 0.600 CB 1.240 27 residues pruned to eliminate duplicates Z: 8 14.512 2.097 0.453 0.812 0.857 0.714 CA 1.601 8 residues pruned to eliminate duplicates Z: 11 9.503 1.965 0.300 0.686 0.900 0.600 CB 1.103 11 residues pruned to eliminate duplicates Z: 10 12.154 1.880 0.948 0.653 0.889 0.667 CB 1.079 10 residues pruned to eliminate duplicates Z: 8 10.870 1.887 1.030 0.678 0.714 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 19 10.279 1.759 0.776 0.475 0.778 0.556 CB 1.022 19 residues pruned to eliminate duplicates Z: 8 11.140 2.048 0.407 0.744 0.857 0.857 CB 1.370 8 residues pruned to eliminate duplicates Z: 9 11.950 1.914 0.545 0.655 0.875 0.750 N 1.414 9 residues pruned to eliminate duplicates Z: 8 14.730 2.023 0.608 0.757 1.000 0.857 CB 1.362 8 residues pruned to eliminate duplicates Z: 7 15.281 2.036 0.704 0.804 1.000 0.833 CB 1.379 7 residues pruned to eliminate duplicates Z: 11 7.505 1.751 0.513 0.582 0.800 0.600 CB 1.035 11 residues pruned to eliminate duplicates Z: 10 9.579 1.882 0.413 0.610 0.889 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 34 19.393 1.805 0.449 0.565 0.939 0.636 CB 1.291 34 residues pruned to eliminate duplicates Z: 26 17.369 1.804 0.596 0.576 0.880 0.560 CB 1.275 26 residues pruned to eliminate duplicates Z: 21 15.660 1.777 0.382 0.615 0.950 0.750 CB 1.347 21 residues pruned to eliminate duplicates Z: 9 13.574 1.766 0.565 0.802 1.000 0.625 CB 1.333 9 residues pruned to eliminate duplicates Z: 16 11.843 1.756 0.373 0.622 0.933 0.533 CB 1.211 16 residues pruned to eliminate duplicates Z: 16 12.187 1.776 0.308 0.624 0.933 0.733 CB 1.292 16 residues pruned to eliminate duplicates Z: 23 11.586 1.630 0.523 0.497 0.773 0.591 N 1.291 23 residues pruned to eliminate duplicates Z: 20 18.426 1.811 0.525 0.610 0.947 0.684 CB 1.455 20 residues pruned to eliminate duplicates Z: 14 13.154 1.864 0.511 0.569 0.923 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 21 12.918 1.734 0.478 0.596 0.850 0.700 CB 1.209 19 residues pruned to eliminate duplicates Z: 33 22.705 1.745 0.564 0.784 0.969 0.781 CB 1.182 35 residues pruned to eliminate duplicates Z: 23 21.637 1.713 0.744 0.837 1.000 0.818 CB 1.155 23 residues pruned to eliminate duplicates Z: 7 15.514 1.811 0.988 0.823 1.000 0.833 CB 1.330 7 residues pruned to eliminate duplicates Z: 28 22.496 1.830 0.595 0.774 1.000 0.741 CB 1.164 28 residues pruned to eliminate duplicates Z: 25 15.985 1.734 0.726 0.621 0.875 0.500 CB 1.111 25 residues pruned to eliminate duplicates Z: 21 22.466 1.781 0.929 0.713 0.900 0.650 CB 1.339 21 residues pruned to eliminate duplicates Z: 19 20.724 1.861 0.881 0.719 1.000 0.556 CB 1.145 19 residues pruned to eliminate duplicates Z: 21 19.420 1.780 0.730 0.704 0.950 0.500 CB 1.233 21 residues pruned to eliminate duplicates Z: 26 22.978 1.793 0.809 0.704 0.920 0.600 CB 1.279 26 residues pruned to eliminate duplicates Z: 18 13.376 1.767 0.611 0.497 0.882 0.588 CB 1.295 18 residues pruned to eliminate duplicates Z: 11 13.017 1.805 0.788 0.581 1.000 0.400 CB 1.179 11 residues pruned to eliminate duplicates Z: 30 19.111 1.715 0.829 0.579 0.931 0.483 CB 1.127 30 residues pruned to eliminate duplicates Z: 13 9.975 1.723 0.580 0.669 0.833 0.667 CB 1.086 13 residues pruned to eliminate duplicates Z: 11 8.201 1.617 1.060 0.601 0.700 0.600 CB 1.010 11 residues pruned to eliminate duplicates Z: 14 14.615 1.807 0.851 0.693 1.000 0.692 CB 1.016 14 residues pruned to eliminate duplicates Z: 12 5.529 1.703 0.929 0.568 0.727 0.273 CB 0.653 12 residues pruned to eliminate duplicates Z: 29 21.442 1.804 0.659 0.681 0.929 0.536 CB 1.234 29 residues pruned to eliminate duplicates Z: 11 14.844 1.820 0.771 0.829 0.900 0.800 CB 1.218 11 residues pruned to eliminate duplicates Z: 29 20.658 1.860 0.623 0.681 0.964 0.679 CB 1.136 35 residues pruned to eliminate duplicates Z: 21 21.211 1.804 0.846 0.919 1.000 0.600 CB 1.004 21 residues pruned to eliminate duplicates Z: 14 11.688 1.765 0.691 0.765 0.923 0.692 CB 0.931 14 residues pruned to eliminate duplicates Z: 17 13.601 1.796 0.666 0.768 1.000 0.688 CB 0.896 17 residues pruned to eliminate duplicates Z: 16 14.779 2.024 0.408 0.653 0.933 0.667 CB 1.244 16 residues pruned to eliminate duplicates Z: 19 12.104 1.947 0.397 0.535 0.889 0.611 CB 1.140 17 residues pruned to eliminate duplicates Z: 18 14.359 1.865 0.705 0.539 0.882 0.647 CB 1.195 18 residues pruned to eliminate duplicates Z: 15 13.331 1.976 0.489 0.632 0.857 0.786 CB 1.248 15 residues pruned to eliminate duplicates Z: 19 13.497 1.942 0.585 0.576 0.833 0.611 CB 1.153 19 residues pruned to eliminate duplicates Z: 16 15.167 1.996 0.476 0.639 1.000 0.733 CB 1.166 16 residues pruned to eliminate duplicates Z: 15 15.825 1.983 0.540 0.683 0.929 0.714 CB 1.260 15 residues pruned to eliminate duplicates Z: 18 12.871 1.845 0.451 0.624 0.882 0.529 CB 1.175 18 residues pruned to eliminate duplicates Z: 21 14.612 1.804 0.493 0.504 0.850 0.500 CB 1.421 21 residues pruned to eliminate duplicates Z: 15 14.980 1.984 0.483 0.684 0.929 0.643 CB 1.237 15 residues pruned to eliminate duplicates Z: 16 13.926 2.018 0.554 0.614 0.800 0.667 CB 1.286 16 residues pruned to eliminate duplicates Z: 17 14.211 1.902 0.543 0.602 0.875 0.688 CB 1.255 17 residues pruned to eliminate duplicates Z: 18 13.789 1.915 0.573 0.527 0.882 0.588 CB 1.224 18 residues pruned to eliminate duplicates Z: 16 14.095 1.953 0.606 0.639 0.867 0.667 CB 1.175 16 residues pruned to eliminate duplicates Z: 18 13.214 1.850 0.353 0.554 0.941 0.647 CB 1.290 18 residues pruned to eliminate duplicates Z: 18 13.088 1.963 0.435 0.564 0.882 0.706 CB 1.201 18 residues pruned to eliminate duplicates Z: 18 13.632 1.998 0.449 0.568 0.882 0.647 CB 1.212 18 residues pruned to eliminate duplicates 326 residues left after pruning, divided into chains as follows: A: 33 B: 15 C: 99 D: 49 E: 14 F: 47 G: 69 CC for partial structure against native data = 37.27 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.514, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.595, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.709, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.725, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.739, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.743, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.743, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.743, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1348 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 321 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 27.159 1.985 0.763 0.908 1.000 0.909 CB 1.663 B: 7 12.521 2.038 0.210 0.868 1.000 1.000 CB 1.516 C: 20 24.334 1.843 0.543 0.911 1.000 0.842 CB 1.392 D: 7 8.207 1.938 0.146 0.734 0.833 0.667 CB 1.467 7 residues pruned to eliminate duplicates E: 12 20.254 1.779 0.831 0.856 0.909 0.909 CB 1.521 12 residues pruned to eliminate duplicates F: 13 19.497 2.034 0.991 0.767 0.833 0.583 CB 1.317 G: 13 21.133 1.882 0.681 0.921 0.917 0.750 CB 1.481 H: 18 18.718 1.760 0.492 0.851 1.000 0.588 CA 1.279 I: 13 22.139 1.917 0.737 0.851 1.000 0.750 CB 1.421 J: 7 5.657 1.662 0.415 0.836 0.833 0.833 N 0.882 K: 14 17.942 1.701 0.746 0.794 0.923 0.769 CB 1.402 14 residues pruned to eliminate duplicates L: 13 23.214 1.881 0.778 0.913 0.917 0.833 N 1.547 13 residues pruned to eliminate duplicates M: 13 18.711 1.825 0.655 0.875 0.917 0.917 CB 1.419 13 residues pruned to eliminate duplicates N: 12 13.257 1.802 0.319 0.894 1.000 0.909 CB 1.207 6 residues pruned to eliminate duplicates O: 14 17.900 1.872 0.364 0.886 1.000 0.769 CB 1.403 14 residues pruned to eliminate duplicates P: 12 12.068 1.752 0.488 0.857 0.909 0.636 CB 1.132 Q: 6 11.351 2.033 0.190 0.748 1.000 0.800 CB 1.681 6 residues pruned to eliminate duplicates R: 6 4.065 1.883 0.533 0.289 0.800 0.600 CB 0.998 S: 12 14.100 1.791 0.340 0.828 0.909 0.727 CB 1.468 T: 11 20.287 1.865 0.788 0.852 1.000 0.800 CB 1.424 U: 18 30.822 1.844 1.038 0.914 1.000 0.706 CB 1.407 V: 16 20.076 1.920 0.724 0.715 0.933 0.733 CB 1.381 16 residues pruned to eliminate duplicates W: 13 18.154 1.915 0.686 0.747 0.917 0.667 CB 1.420 13 residues pruned to eliminate duplicates X: 19 21.116 1.833 0.788 0.885 1.000 0.556 CB 1.096 11 residues pruned to eliminate duplicates Y: 13 19.897 1.809 0.564 0.876 0.917 0.833 CB 1.609 13 residues pruned to eliminate duplicates Z: 12 21.007 1.930 0.583 0.912 1.000 0.909 CB 1.468 12 residues pruned to eliminate duplicates Z: 12 18.596 1.946 0.644 0.796 1.000 0.818 CB 1.352 Z: 12 8.308 1.681 0.578 0.786 0.727 0.636 N 1.010 12 residues pruned to eliminate duplicates Z: 14 16.002 1.743 0.582 0.877 1.000 0.769 CB 1.169 Z: 8 8.113 1.589 0.452 0.813 1.000 0.857 CB 1.013 Z: 11 13.886 1.831 0.550 0.849 1.000 0.800 CB 1.147 11 residues pruned to eliminate duplicates Z: 18 18.172 1.621 0.510 0.874 1.000 0.765 CA 1.311 19 residues pruned to eliminate duplicates Z: 7 3.936 1.572 0.225 0.504 0.667 0.500 CB 1.247 Z: 21 23.576 1.856 0.519 0.918 0.950 0.850 CB 1.387 20 residues pruned to eliminate duplicates Z: 12 27.354 1.980 0.831 0.898 1.000 1.000 CB 1.626 12 residues pruned to eliminate duplicates Z: 9 13.857 1.832 0.342 0.878 1.000 1.000 CB 1.447 7 residues pruned to eliminate duplicates Z: 12 18.923 1.959 0.631 0.803 1.000 0.818 CB 1.371 Z: 19 19.899 1.853 0.777 0.842 0.833 0.611 CB 1.274 19 residues pruned to eliminate duplicates Z: 14 15.686 1.866 0.640 0.753 0.769 0.385 CB 1.475 13 residues pruned to eliminate duplicates Z: 11 18.132 1.868 0.627 0.857 1.000 0.900 CB 1.390 12 residues pruned to eliminate duplicates Z: 13 23.598 1.852 0.949 0.912 0.917 0.917 CB 1.458 13 residues pruned to eliminate duplicates Z: 13 16.258 1.772 0.475 0.845 1.000 0.833 CB 1.335 13 residues pruned to eliminate duplicates Z: 11 9.206 1.811 0.538 0.862 0.800 0.400 CB 0.959 11 residues pruned to eliminate duplicates Z: 30 19.046 1.832 0.577 0.507 0.862 0.517 CB 1.411 10 residues pruned to eliminate duplicates Z: 10 13.406 1.673 0.398 0.865 1.000 0.667 CB 1.400 10 residues pruned to eliminate duplicates Z: 14 16.380 1.711 0.516 0.893 0.923 0.769 CA 1.362 14 residues pruned to eliminate duplicates Z: 12 19.349 1.773 0.626 0.886 1.000 0.909 CB 1.461 11 residues pruned to eliminate duplicates Z: 12 9.884 1.605 0.790 0.848 0.909 0.727 CB 0.846 8 residues pruned to eliminate duplicates Z: 13 14.027 1.693 0.649 0.852 0.917 0.750 CB 1.170 Z: 13 19.209 1.895 0.545 0.879 1.000 0.667 CB 1.374 13 residues pruned to eliminate duplicates Z: 12 21.832 1.924 0.819 0.903 1.000 0.909 CB 1.341 12 residues pruned to eliminate duplicates Z: 22 28.344 1.764 0.704 0.908 1.000 0.667 CB 1.462 22 residues pruned to eliminate duplicates Z: 19 26.806 1.851 0.781 0.905 1.000 0.889 CB 1.364 19 residues pruned to eliminate duplicates Z: 12 21.223 1.822 0.763 0.833 1.000 0.727 CA 1.495 13 residues pruned to eliminate duplicates Z: 6 4.640 1.751 0.474 0.786 0.600 0.600 CB 1.042 Z: 20 16.692 1.851 0.326 0.820 0.842 0.632 CB 1.403 20 residues pruned to eliminate duplicates Z: 13 18.403 1.894 0.593 0.841 1.000 0.667 CB 1.312 13 residues pruned to eliminate duplicates Z: 13 11.143 1.821 0.101 0.857 0.917 0.833 CB 1.289 13 residues pruned to eliminate duplicates Z: 18 28.446 1.873 0.857 0.941 1.000 0.882 CB 1.377 18 residues pruned to eliminate duplicates Z: 16 24.750 1.799 0.715 0.912 1.000 0.933 CB 1.467 16 residues pruned to eliminate duplicates Z: 27 13.402 1.836 0.451 0.597 0.846 0.654 CB 1.063 25 residues pruned to eliminate duplicates Z: 20 25.849 1.877 0.507 0.930 1.000 0.737 CB 1.465 20 residues pruned to eliminate duplicates Z: 10 15.525 1.829 0.652 0.901 1.000 0.889 CB 1.223 Z: 20 22.492 1.877 0.527 0.867 0.895 0.737 CB 1.472 20 residues pruned to eliminate duplicates Z: 20 26.797 1.837 0.765 0.915 1.000 0.842 CB 1.340 20 residues pruned to eliminate duplicates Z: 15 22.001 2.017 0.614 0.792 1.000 0.929 CB 1.398 15 residues pruned to eliminate duplicates Z: 11 18.614 1.796 0.911 0.902 0.900 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 24 9.984 1.819 0.289 0.516 0.783 0.565 CB 1.117 24 residues pruned to eliminate duplicates Z: 13 17.716 1.825 0.425 0.892 1.000 0.833 CB 1.413 13 residues pruned to eliminate duplicates Z: 8 10.504 1.711 0.763 0.815 0.714 0.714 N 1.401 8 residues pruned to eliminate duplicates Z: 13 18.304 1.915 0.558 0.844 0.917 0.667 CB 1.437 13 residues pruned to eliminate duplicates Z: 12 9.702 1.676 0.529 0.753 1.000 0.636 CB 0.912 12 residues pruned to eliminate duplicates Z: 14 18.210 1.792 0.615 0.895 1.000 0.923 CB 1.251 14 residues pruned to eliminate duplicates Z: 11 10.415 1.606 0.492 0.807 1.000 0.500 CB 1.052 12 residues pruned to eliminate duplicates Z: 13 13.635 1.822 0.670 0.849 0.917 0.750 CB 1.046 11 residues pruned to eliminate duplicates Z: 11 14.030 1.754 0.430 0.882 1.000 0.800 CB 1.280 11 residues pruned to eliminate duplicates Z: 15 15.763 1.740 0.569 0.845 1.000 0.857 CB 1.147 15 residues pruned to eliminate duplicates Z: 14 22.538 1.769 0.719 0.888 1.000 0.923 CA 1.481 14 residues pruned to eliminate duplicates Z: 20 22.690 1.822 0.485 0.917 0.947 0.737 CB 1.433 20 residues pruned to eliminate duplicates Z: 9 8.664 1.572 0.618 0.788 0.875 0.625 CB 1.068 9 residues pruned to eliminate duplicates Z: 18 13.829 1.640 0.392 0.883 1.000 0.882 CB 1.063 18 residues pruned to eliminate duplicates Z: 21 22.917 1.804 0.863 0.906 0.950 0.750 CB 1.141 20 residues pruned to eliminate duplicates Z: 15 19.296 1.779 0.899 0.804 0.929 0.571 CB 1.261 14 residues pruned to eliminate duplicates Z: 12 16.361 1.734 0.906 0.831 0.909 0.545 N 1.233 12 residues pruned to eliminate duplicates Z: 13 15.777 1.635 0.448 0.854 1.000 0.833 CB 1.422 10 residues pruned to eliminate duplicates Z: 6 6.088 1.651 0.011 0.854 1.000 1.000 CB 1.205 Z: 12 13.232 1.546 0.808 0.821 1.000 0.636 CB 1.080 13 residues pruned to eliminate duplicates Z: 40 22.507 1.787 0.745 0.732 0.949 0.564 CB 0.988 38 residues pruned to eliminate duplicates Z: 14 16.662 1.862 0.650 0.820 0.923 0.615 CB 1.234 13 residues pruned to eliminate duplicates Z: 14 16.858 1.860 0.835 0.743 0.846 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 22 23.932 1.793 0.619 0.832 0.952 0.714 CB 1.418 22 residues pruned to eliminate duplicates Z: 11 20.986 1.971 0.513 0.898 1.000 0.800 CB 1.591 11 residues pruned to eliminate duplicates Z: 12 11.227 1.776 0.622 0.844 0.909 0.727 CB 0.962 12 residues pruned to eliminate duplicates Z: 13 15.946 1.771 0.335 0.882 1.000 0.833 CB 1.409 13 residues pruned to eliminate duplicates Z: 8 6.160 1.657 0.261 0.754 1.000 0.857 CB 0.889 Z: 13 21.497 1.893 0.815 0.869 1.000 0.583 CB 1.319 13 residues pruned to eliminate duplicates Z: 10 6.250 1.467 0.596 0.740 0.889 0.667 CB 0.807 Z: 20 17.602 1.834 0.473 0.785 0.842 0.579 CB 1.382 20 residues pruned to eliminate duplicates Z: 22 23.636 1.826 0.949 0.908 1.000 0.810 CB 1.030 23 residues pruned to eliminate duplicates Z: 12 10.909 1.610 0.530 0.792 0.818 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 13 12.803 1.657 0.580 0.824 0.917 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 6 9.726 1.649 0.612 0.809 1.000 0.800 CB 1.251 Z: 40 25.936 1.795 0.569 0.747 0.974 0.667 CB 1.214 21 residues pruned to eliminate duplicates 6 0.316 1.623 0.688 0.845 1.000 1.000 CB 0.038 ? Z: 14 12.683 1.758 0.288 0.839 1.000 0.846 CB 1.161 14 residues pruned to eliminate duplicates Z: 6 3.522 1.658 -0.208 0.797 1.000 1.000 CB 0.924 Z: 15 15.332 1.748 0.334 0.911 1.000 0.929 CB 1.245 15 residues pruned to eliminate duplicates Z: 10 4.683 1.430 0.564 0.313 0.889 0.333 CB 0.966 Z: 9 4.696 1.547 0.166 0.838 1.000 0.625 CB 0.688 Z: 8 3.115 1.396 0.466 0.310 0.714 0.571 CB 0.994 Z: 13 22.462 1.840 0.706 0.906 1.000 0.833 CB 1.469 14 residues pruned to eliminate duplicates Z: 11 10.213 1.660 0.480 0.889 1.000 0.800 CB 0.946 11 residues pruned to eliminate duplicates Z: 11 4.144 1.646 0.452 0.312 0.600 0.300 N 1.126 11 residues pruned to eliminate duplicates Z: 12 13.784 1.916 0.409 0.852 1.000 0.545 CB 1.139 12 residues pruned to eliminate duplicates Z: 19 22.435 1.790 0.872 0.931 1.000 0.944 CB 1.103 19 residues pruned to eliminate duplicates Z: 11 11.220 1.734 0.207 0.909 1.000 0.900 CB 1.203 17 residues pruned to eliminate duplicates Z: 15 11.278 1.675 0.722 0.825 0.929 0.643 CB 0.849 15 residues pruned to eliminate duplicates Z: 19 29.517 1.888 0.768 0.924 1.000 0.778 CB 1.463 33 residues pruned to eliminate duplicates Z: 13 14.733 1.846 0.395 0.864 0.833 0.750 CB 1.453 13 residues pruned to eliminate duplicates Z: 11 14.631 1.776 0.584 0.897 0.800 0.800 O 1.472 11 residues pruned to eliminate duplicates Z: 8 8.121 1.735 0.059 0.832 1.000 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 20 12.776 1.759 0.557 0.745 0.842 0.421 CB 1.021 20 residues pruned to eliminate duplicates Z: 11 13.179 1.848 0.339 0.888 1.000 1.000 CB 1.212 11 residues pruned to eliminate duplicates 7 1.854 1.741 0.123 0.209 0.833 0.500 CB 0.655 ? Z: 18 17.909 1.669 0.661 0.892 0.941 0.706 CB 1.196 18 residues pruned to eliminate duplicates Z: 6 2.588 1.818 0.613 0.872 1.000 1.000 CB 0.288 Z: 16 18.052 1.867 0.417 0.886 1.000 0.800 CB 1.271 17 residues pruned to eliminate duplicates Z: 10 13.551 1.764 0.377 0.904 1.000 0.889 CB 1.325 10 residues pruned to eliminate duplicates Z: 6 3.742 1.691 0.796 0.846 1.000 1.000 CB 0.409 Z: 12 10.728 1.626 0.447 0.824 1.000 0.818 CB 1.039 12 residues pruned to eliminate duplicates Z: 10 13.877 1.752 0.554 0.906 1.000 0.778 CB 1.209 12 residues pruned to eliminate duplicates Z: 10 10.161 1.902 0.629 0.797 1.000 0.889 CB 0.843 10 residues pruned to eliminate duplicates Z: 18 26.212 1.877 0.763 0.934 1.000 0.824 CB 1.340 18 residues pruned to eliminate duplicates Z: 15 18.098 1.768 0.646 0.774 0.929 0.643 CB 1.405 14 residues pruned to eliminate duplicates Z: 8 3.298 1.730 0.584 0.766 0.857 0.857 CB 0.419 6 residues pruned to eliminate duplicates Z: 20 27.915 1.784 0.690 0.915 1.000 0.737 CB 1.501 20 residues pruned to eliminate duplicates Z: 18 21.207 1.844 1.026 0.897 0.941 0.765 CB 1.046 22 residues pruned to eliminate duplicates Z: 9 14.470 1.793 0.888 0.919 1.000 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 15 13.109 1.705 0.335 0.857 1.000 0.929 CB 1.134 15 residues pruned to eliminate duplicates 6 1.580 1.396 0.740 0.164 0.600 0.600 N 0.730 ? Z: 12 10.477 1.659 0.406 0.590 0.909 0.818 O 1.366 12 residues pruned to eliminate duplicates Z: 22 21.554 1.739 0.616 0.911 1.000 0.952 CB 1.186 22 residues pruned to eliminate duplicates Z: 16 24.170 1.773 0.981 0.911 1.000 0.733 CB 1.259 16 residues pruned to eliminate duplicates Z: 8 9.064 1.393 0.624 0.877 1.000 0.429 CB 1.099 8 residues pruned to eliminate duplicates Z: 14 13.966 1.755 0.440 0.820 1.000 0.769 CB 1.161 14 residues pruned to eliminate duplicates Z: 18 9.535 1.820 0.797 0.589 0.824 0.471 CB 0.789 13 residues pruned to eliminate duplicates Z: 20 21.982 1.776 0.901 0.895 0.947 0.737 CB 1.130 20 residues pruned to eliminate duplicates Z: 11 4.202 1.542 0.583 0.393 0.700 0.400 CB 0.871 11 residues pruned to eliminate duplicates Z: 20 24.329 1.849 0.467 0.890 1.000 0.737 CB 1.480 20 residues pruned to eliminate duplicates Z: 11 12.605 1.685 0.527 0.821 1.000 0.900 CB 1.173 11 residues pruned to eliminate duplicates Z: 11 9.575 1.736 0.763 0.836 0.700 0.600 CB 1.058 11 residues pruned to eliminate duplicates Z: 10 4.160 1.688 0.245 0.310 0.667 0.333 N 1.223 Z: 14 12.427 1.726 0.409 0.839 1.000 0.769 CB 1.059 14 residues pruned to eliminate duplicates Z: 8 8.976 1.726 0.512 0.860 1.000 0.857 CB 0.956 23 residues pruned to eliminate duplicates Z: 13 13.281 1.852 0.380 0.783 0.917 0.750 CB 1.275 13 residues pruned to eliminate duplicates Z: 14 12.175 1.770 0.164 0.866 1.000 0.769 CB 1.200 14 residues pruned to eliminate duplicates Z: 12 15.212 1.908 0.903 0.770 0.818 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 13 11.983 1.829 0.513 0.596 0.917 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 21 25.117 1.774 0.682 0.906 0.950 0.800 CB 1.408 21 residues pruned to eliminate duplicates Z: 7 4.572 1.680 0.539 0.479 0.667 0.500 CB 1.107 Z: 9 4.422 1.743 0.256 0.864 1.000 1.000 CB 0.524 Z: 12 2.629 1.406 0.637 0.355 0.727 0.636 CB 0.554 Z: 14 12.011 1.828 0.267 0.818 0.846 0.846 CB 1.290 14 residues pruned to eliminate duplicates Z: 8 3.631 1.491 0.762 0.278 0.714 0.286 CB 0.940 Z: 15 18.050 1.798 0.378 0.893 1.000 0.786 CA 1.398 15 residues pruned to eliminate duplicates Z: 6 7.142 1.735 0.666 0.836 1.000 0.800 CB 0.827 Z: 22 13.719 1.754 0.510 0.497 0.810 0.429 CB 1.400 22 residues pruned to eliminate duplicates Z: 15 19.817 1.745 0.686 0.790 1.000 0.643 CA 1.396 15 residues pruned to eliminate duplicates Z: 14 12.868 1.754 0.185 0.854 1.000 0.846 CB 1.268 14 residues pruned to eliminate duplicates Z: 6 7.643 1.847 0.673 0.851 1.000 0.800 CB 0.819 6 residues pruned to eliminate duplicates Z: 7 9.171 1.560 0.751 0.629 1.000 0.167 CB 1.214 7 residues pruned to eliminate duplicates Z: 10 15.852 1.955 0.806 0.791 0.889 0.778 CB 1.304 10 residues pruned to eliminate duplicates Z: 7 11.796 2.020 0.836 0.782 0.833 0.333 CB 1.215 7 residues pruned to eliminate duplicates Z: 16 15.763 1.716 0.431 0.903 0.933 0.667 CB 1.265 16 residues pruned to eliminate duplicates Z: 22 25.075 1.784 0.521 0.934 1.000 0.952 CB 1.406 21 residues pruned to eliminate duplicates Z: 47 24.553 1.793 0.508 0.730 0.826 0.587 CB 1.318 53 residues pruned to eliminate duplicates Z: 11 12.335 1.635 0.569 0.817 1.000 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 10 4.153 1.661 0.212 0.721 0.667 0.556 CB 0.844 10 residues pruned to eliminate duplicates Z: 7 5.655 1.663 0.120 0.759 1.000 0.500 CB 0.985 Z: 16 11.510 1.733 0.489 0.518 0.933 0.467 N 1.211 16 residues pruned to eliminate duplicates Z: 9 13.685 1.827 0.532 0.883 1.000 0.875 CB 1.250 9 residues pruned to eliminate duplicates Z: 15 10.731 1.618 0.521 0.814 0.857 0.786 CB 1.034 15 residues pruned to eliminate duplicates Z: 6 4.940 1.383 0.645 0.782 1.000 0.600 CB 0.758 Z: 9 3.395 1.421 0.324 0.256 0.750 0.625 CB 1.125 Z: 12 14.124 1.870 0.618 0.813 0.818 0.727 CB 1.309 12 residues pruned to eliminate duplicates Z: 12 9.484 1.749 0.231 0.718 1.000 0.727 CB 1.090 12 residues pruned to eliminate duplicates Z: 15 9.982 1.730 0.574 0.558 0.857 0.714 CB 1.081 14 residues pruned to eliminate duplicates Z: 16 9.758 1.727 0.476 0.451 0.800 0.467 CB 1.300 17 residues pruned to eliminate duplicates Z: 14 11.821 1.720 1.016 0.736 0.846 0.308 CB 0.904 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 11.942 1.808 0.404 0.765 1.000 0.600 CB 1.176 11 residues pruned to eliminate duplicates Z: 22 15.962 1.758 0.431 0.694 0.952 0.571 CB 1.217 24 residues pruned to eliminate duplicates Z: 13 14.663 1.632 0.561 0.849 1.000 0.667 CB 1.232 13 residues pruned to eliminate duplicates Z: 15 9.890 1.726 0.620 0.614 0.929 0.571 CB 0.914 15 residues pruned to eliminate duplicates Z: 13 12.015 1.732 0.667 0.673 0.917 0.417 CB 1.117 13 residues pruned to eliminate duplicates Z: 11 11.724 1.858 0.348 0.774 1.000 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 16 11.526 1.717 0.619 0.606 0.933 0.467 CB 1.037 16 residues pruned to eliminate duplicates Z: 18 14.455 1.795 0.419 0.656 1.000 0.647 CB 1.190 18 residues pruned to eliminate duplicates Z: 13 9.602 1.762 0.474 0.645 0.833 0.583 CB 1.118 13 residues pruned to eliminate duplicates Z: 16 11.348 1.809 0.473 0.664 0.867 0.667 CB 1.090 16 residues pruned to eliminate duplicates Z: 36 27.372 1.778 0.761 0.737 0.943 0.686 CB 1.266 36 residues pruned to eliminate duplicates Z: 30 25.415 1.837 0.695 0.757 0.931 0.552 CB 1.295 30 residues pruned to eliminate duplicates Z: 30 31.285 1.834 0.800 0.802 0.966 0.690 CB 1.400 30 residues pruned to eliminate duplicates Z: 18 14.280 1.748 0.569 0.654 0.882 0.353 CB 1.241 18 residues pruned to eliminate duplicates Z: 32 24.652 1.800 0.651 0.761 0.903 0.516 CB 1.308 32 residues pruned to eliminate duplicates Z: 23 19.334 1.767 0.671 0.682 0.955 0.591 CB 1.238 23 residues pruned to eliminate duplicates Z: 27 21.706 1.801 0.801 0.690 0.846 0.654 CB 1.303 27 residues pruned to eliminate duplicates Z: 33 28.022 1.830 0.665 0.759 0.938 0.656 CB 1.377 33 residues pruned to eliminate duplicates Z: 26 20.799 1.743 0.691 0.720 0.920 0.600 N 1.258 26 residues pruned to eliminate duplicates Z: 32 29.110 1.849 0.616 0.812 1.000 0.710 CB 1.335 32 residues pruned to eliminate duplicates Z: 14 22.821 1.866 0.691 0.880 0.923 0.769 CB 1.574 14 residues pruned to eliminate duplicates Z: 33 30.015 1.845 0.761 0.795 0.938 0.688 CB 1.346 33 residues pruned to eliminate duplicates Z: 30 25.510 1.823 0.683 0.689 0.897 0.621 N 1.448 30 residues pruned to eliminate duplicates Z: 31 33.602 1.841 0.835 0.838 0.967 0.700 CB 1.404 32 residues pruned to eliminate duplicates Z: 18 24.302 1.811 0.760 0.892 1.000 0.588 CB 1.328 18 residues pruned to eliminate duplicates Z: 33 32.156 1.848 0.743 0.772 0.969 0.656 CB 1.432 33 residues pruned to eliminate duplicates Z: 38 27.285 1.783 0.689 0.726 0.919 0.459 CB 1.321 38 residues pruned to eliminate duplicates Z: 23 19.479 1.733 0.763 0.607 0.909 0.727 CB 1.350 23 residues pruned to eliminate duplicates Z: 39 19.743 1.703 0.612 0.545 0.842 0.553 CB 1.325 39 residues pruned to eliminate duplicates Z: 32 32.340 1.833 0.851 0.802 1.000 0.645 CB 1.314 32 residues pruned to eliminate duplicates Z: 20 27.220 1.855 0.634 0.925 1.000 0.684 CB 1.446 20 residues pruned to eliminate duplicates Z: 11 8.956 1.713 0.307 0.521 0.900 0.500 N 1.376 11 residues pruned to eliminate duplicates Z: 12 17.561 1.860 0.459 0.930 0.909 0.818 CB 1.500 12 residues pruned to eliminate duplicates Z: 15 14.005 1.805 0.246 0.828 0.929 0.714 CB 1.349 13 residues pruned to eliminate duplicates Z: 13 17.534 1.913 0.286 0.903 1.000 0.750 CB 1.466 13 residues pruned to eliminate duplicates Z: 13 17.597 1.937 0.673 0.839 0.833 0.833 CB 1.405 13 residues pruned to eliminate duplicates Z: 13 20.020 1.951 0.602 0.836 0.917 0.750 CB 1.511 15 residues pruned to eliminate duplicates Z: 15 14.548 1.806 0.340 0.873 0.929 0.786 CB 1.260 15 residues pruned to eliminate duplicates Z: 15 17.613 1.814 0.563 0.843 0.929 0.857 CB 1.331 13 residues pruned to eliminate duplicates Z: 15 21.225 1.847 0.572 0.882 1.000 0.929 CB 1.414 16 residues pruned to eliminate duplicates Z: 16 18.224 1.777 0.579 0.899 0.933 0.667 CB 1.284 15 residues pruned to eliminate duplicates Z: 13 19.825 1.906 0.572 0.905 0.917 0.917 CB 1.483 13 residues pruned to eliminate duplicates Z: 14 22.960 1.887 0.657 0.909 1.000 0.846 CB 1.445 14 residues pruned to eliminate duplicates Z: 14 23.146 1.860 0.687 0.883 1.000 0.538 CB 1.480 14 residues pruned to eliminate duplicates Z: 11 20.737 1.835 1.095 0.775 1.000 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 13 22.649 1.746 1.047 0.843 1.000 0.667 CB 1.362 13 residues pruned to eliminate duplicates Z: 12 23.140 1.809 0.933 0.877 1.000 0.727 CB 1.449 12 residues pruned to eliminate duplicates Z: 14 21.824 1.756 1.009 0.788 1.000 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 27 28.365 1.960 0.815 0.676 0.885 0.692 CB 1.504 24 residues pruned to eliminate duplicates Z: 13 22.563 1.815 0.866 0.843 1.000 0.833 CB 1.432 13 residues pruned to eliminate duplicates Z: 31 26.343 1.885 0.698 0.677 0.933 0.600 CB 1.368 37 residues pruned to eliminate duplicates Z: 13 22.938 1.854 0.823 0.852 1.000 0.500 CB 1.450 13 residues pruned to eliminate duplicates Z: 29 27.515 1.893 0.812 0.612 0.964 0.500 CB 1.414 31 residues pruned to eliminate duplicates Z: 13 22.557 1.773 0.874 0.856 1.000 0.667 CB 1.446 13 residues pruned to eliminate duplicates Z: 27 18.534 1.833 0.682 0.605 0.885 0.423 CB 1.206 27 residues pruned to eliminate duplicates Z: 26 18.967 1.899 0.545 0.614 0.920 0.520 CB 1.261 26 residues pruned to eliminate duplicates Z: 26 22.427 1.942 0.642 0.645 0.880 0.440 CB 1.396 27 residues pruned to eliminate duplicates Z: 8 15.673 1.961 0.546 0.846 1.000 0.857 CB 1.452 8 residues pruned to eliminate duplicates Z: 26 21.735 1.882 0.723 0.617 0.920 0.560 CB 1.305 26 residues pruned to eliminate duplicates Z: 27 28.454 1.936 0.845 0.638 0.962 0.577 CB 1.427 27 residues pruned to eliminate duplicates Z: 27 27.584 1.951 0.780 0.668 0.923 0.577 CB 1.445 27 residues pruned to eliminate duplicates Z: 19 21.341 1.937 0.643 0.628 1.000 0.611 CB 1.402 19 residues pruned to eliminate duplicates Z: 22 20.889 1.931 0.656 0.542 0.952 0.381 CB 1.437 22 residues pruned to eliminate duplicates Z: 29 17.013 1.844 0.715 0.604 0.786 0.464 CB 1.172 26 residues pruned to eliminate duplicates Z: 10 18.687 1.955 0.979 0.861 0.889 0.667 CB 1.330 10 residues pruned to eliminate duplicates Z: 28 21.244 1.854 0.607 0.582 0.889 0.370 CB 1.427 29 residues pruned to eliminate duplicates Z: 18 18.037 1.848 0.548 0.772 0.941 0.706 CB 1.277 16 residues pruned to eliminate duplicates Z: 8 6.134 1.707 0.097 0.828 1.000 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 38 21.656 1.783 0.655 0.567 0.865 0.378 CB 1.307 41 residues pruned to eliminate duplicates Z: 12 5.749 1.619 0.164 0.453 0.909 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 8 4.731 1.606 0.600 0.296 0.857 0.286 CB 1.021 8 residues pruned to eliminate duplicates Z: 38 21.655 1.795 0.570 0.549 0.865 0.595 CB 1.393 38 residues pruned to eliminate duplicates Z: 43 20.676 1.815 0.497 0.485 0.857 0.524 CB 1.390 36 residues pruned to eliminate duplicates Z: 9 13.633 1.699 0.723 0.897 1.000 0.875 CB 1.179 9 residues pruned to eliminate duplicates Z: 17 8.954 1.776 0.426 0.376 0.750 0.375 CB 1.345 17 residues pruned to eliminate duplicates Z: 38 20.493 1.835 0.581 0.471 0.838 0.405 CB 1.428 38 residues pruned to eliminate duplicates Z: 37 22.612 1.865 0.479 0.572 0.861 0.611 CB 1.480 37 residues pruned to eliminate duplicates Z: 33 26.870 1.905 0.589 0.595 0.938 0.656 CB 1.528 39 residues pruned to eliminate duplicates Z: 11 13.906 1.731 0.355 0.874 1.000 0.900 CB 1.365 11 residues pruned to eliminate duplicates Z: 31 22.989 1.875 0.546 0.607 0.867 0.633 CB 1.509 31 residues pruned to eliminate duplicates Z: 33 22.337 1.855 0.510 0.596 0.906 0.625 CB 1.420 33 residues pruned to eliminate duplicates Z: 20 19.350 1.958 0.560 0.515 0.895 0.632 CB 1.601 20 residues pruned to eliminate duplicates Z: 20 22.720 1.941 0.689 0.585 0.947 0.684 CB 1.547 20 residues pruned to eliminate duplicates Z: 20 17.011 1.909 0.303 0.615 0.947 0.684 CB 1.485 20 residues pruned to eliminate duplicates Z: 26 14.071 1.831 0.506 0.422 0.800 0.480 CB 1.383 26 residues pruned to eliminate duplicates Z: 38 20.926 1.814 0.577 0.511 0.865 0.541 CB 1.376 38 residues pruned to eliminate duplicates Z: 26 18.886 1.808 0.693 0.567 0.880 0.600 CB 1.314 26 residues pruned to eliminate duplicates Z: 20 19.001 1.978 0.524 0.607 0.895 0.684 CB 1.461 20 residues pruned to eliminate duplicates Z: 35 22.901 1.846 0.536 0.553 0.882 0.588 CB 1.492 35 residues pruned to eliminate duplicates Z: 32 21.886 1.880 0.608 0.552 0.839 0.581 CB 1.473 32 residues pruned to eliminate duplicates Z: 33 22.692 1.883 0.619 0.517 0.844 0.531 CB 1.533 33 residues pruned to eliminate duplicates Z: 18 20.387 2.025 0.459 0.612 0.882 0.824 CB 1.705 18 residues pruned to eliminate duplicates Z: 21 23.223 1.956 0.612 0.609 0.900 0.700 CB 1.650 21 residues pruned to eliminate duplicates Z: 25 19.752 1.829 0.607 0.520 0.875 0.542 CB 1.537 25 residues pruned to eliminate duplicates Z: 35 25.914 1.865 0.616 0.554 0.941 0.500 CB 1.487 35 residues pruned to eliminate duplicates Z: 34 23.405 1.900 0.500 0.577 0.909 0.636 CB 1.460 33 residues pruned to eliminate duplicates Z: 14 25.172 1.886 0.733 0.835 1.000 0.692 N 1.600 14 residues pruned to eliminate duplicates Z: 25 16.030 1.836 0.499 0.496 0.792 0.542 CB 1.508 25 residues pruned to eliminate duplicates Z: 24 19.928 1.929 0.643 0.532 0.826 0.478 CB 1.538 24 residues pruned to eliminate duplicates Z: 7 2.631 1.751 0.855 0.234 0.500 0.000 CB 0.901 7 residues pruned to eliminate duplicates Z: 22 14.752 1.855 0.946 0.469 0.762 0.381 CB 1.208 22 residues pruned to eliminate duplicates Z: 29 17.409 1.828 0.668 0.578 0.714 0.393 N 1.401 29 residues pruned to eliminate duplicates Z: 19 13.913 1.867 0.471 0.739 0.833 0.611 CB 1.157 19 residues pruned to eliminate duplicates Z: 8 5.625 1.729 0.623 0.675 0.714 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 19 15.854 1.826 0.673 0.692 0.944 0.667 CB 1.087 19 residues pruned to eliminate duplicates Z: 31 15.177 1.711 0.626 0.596 0.833 0.500 CB 1.091 31 residues pruned to eliminate duplicates Z: 16 20.236 1.843 0.461 0.873 1.000 0.800 CA 1.414 16 residues pruned to eliminate duplicates Z: 36 24.148 1.899 0.546 0.661 0.971 0.800 CB 1.233 36 residues pruned to eliminate duplicates Z: 17 17.062 1.776 0.442 0.895 0.938 0.812 CB 1.273 17 residues pruned to eliminate duplicates Z: 20 12.278 1.837 0.498 0.662 0.842 0.579 CB 1.046 20 residues pruned to eliminate duplicates Z: 39 18.154 1.850 0.559 0.578 0.842 0.605 CB 1.124 39 residues pruned to eliminate duplicates Z: 26 12.013 1.804 0.310 0.606 0.880 0.720 CB 1.044 26 residues pruned to eliminate duplicates Z: 11 10.655 1.871 0.175 0.827 1.000 0.700 CB 1.155 11 residues pruned to eliminate duplicates Z: 21 14.012 1.853 0.443 0.558 0.950 0.650 CB 1.166 21 residues pruned to eliminate duplicates Z: 30 14.659 1.805 0.493 0.537 0.862 0.448 CB 1.130 30 residues pruned to eliminate duplicates Z: 14 9.930 1.641 0.296 0.664 1.000 0.538 CB 1.112 14 residues pruned to eliminate duplicates Z: 34 11.755 1.794 0.425 0.492 0.788 0.576 CB 1.025 34 residues pruned to eliminate duplicates Z: 32 17.101 1.877 0.449 0.564 0.871 0.710 CB 1.218 32 residues pruned to eliminate duplicates Z: 24 14.109 1.874 0.350 0.598 0.957 0.609 CB 1.106 24 residues pruned to eliminate duplicates Z: 43 15.719 1.823 0.437 0.509 0.762 0.524 CB 1.205 43 residues pruned to eliminate duplicates Z: 36 19.124 1.836 0.488 0.602 0.971 0.543 CB 1.105 36 residues pruned to eliminate duplicates Z: 25 13.252 1.835 0.272 0.596 0.917 0.542 CB 1.154 25 residues pruned to eliminate duplicates Z: 31 16.391 1.880 0.512 0.566 0.867 0.467 CB 1.139 31 residues pruned to eliminate duplicates Z: 23 13.857 1.865 0.525 0.496 0.864 0.455 CB 1.207 23 residues pruned to eliminate duplicates Z: 36 16.085 1.851 0.434 0.497 0.857 0.486 CB 1.199 36 residues pruned to eliminate duplicates Z: 24 15.881 1.928 0.417 0.605 0.870 0.435 CB 1.262 24 residues pruned to eliminate duplicates Z: 29 21.606 1.918 0.458 0.627 1.000 0.607 CB 1.296 29 residues pruned to eliminate duplicates Z: 34 20.494 1.860 0.648 0.605 0.909 0.576 CB 1.159 34 residues pruned to eliminate duplicates Z: 39 18.194 1.803 0.494 0.555 0.868 0.579 CB 1.197 39 residues pruned to eliminate duplicates Z: 27 18.069 1.893 0.547 0.588 0.885 0.615 CB 1.257 27 residues pruned to eliminate duplicates Z: 24 18.378 1.922 0.517 0.633 0.957 0.739 CB 1.213 24 residues pruned to eliminate duplicates Z: 28 18.926 1.889 0.433 0.584 0.963 0.593 CB 1.289 28 residues pruned to eliminate duplicates Z: 23 12.921 1.888 0.405 0.542 0.864 0.545 CB 1.154 23 residues pruned to eliminate duplicates Z: 28 15.161 1.840 0.368 0.608 0.889 0.667 CB 1.178 28 residues pruned to eliminate duplicates Z: 26 17.637 1.913 0.410 0.605 0.960 0.640 CB 1.233 26 residues pruned to eliminate duplicates Z: 18 12.172 1.722 0.303 0.689 1.000 0.588 CB 1.106 18 residues pruned to eliminate duplicates Z: 12 12.173 1.581 0.497 0.875 1.000 0.909 CB 1.128 12 residues pruned to eliminate duplicates Z: 15 12.072 1.678 0.477 0.745 1.000 0.786 CB 1.046 15 residues pruned to eliminate duplicates Z: 18 14.238 1.715 0.490 0.703 1.000 0.706 CB 1.123 18 residues pruned to eliminate duplicates Z: 11 11.147 1.678 0.533 0.871 1.000 0.900 CB 0.999 11 residues pruned to eliminate duplicates Z: 26 11.059 1.618 0.451 0.499 0.880 0.600 CB 1.072 25 residues pruned to eliminate duplicates Z: 12 12.526 1.574 0.562 0.844 1.000 0.727 CB 1.143 12 residues pruned to eliminate duplicates Z: 16 11.948 1.706 0.415 0.749 0.933 0.800 CB 1.096 16 residues pruned to eliminate duplicates Z: 24 14.018 1.604 0.612 0.554 0.913 0.565 CB 1.175 24 residues pruned to eliminate duplicates Z: 21 16.132 1.714 0.435 0.698 0.950 0.700 CB 1.289 21 residues pruned to eliminate duplicates Z: 29 20.808 1.754 0.647 0.673 0.964 0.821 CB 1.203 29 residues pruned to eliminate duplicates Z: 22 14.576 1.567 0.558 0.597 0.905 0.476 CB 1.312 22 residues pruned to eliminate duplicates Z: 17 14.342 1.731 0.487 0.709 0.938 0.562 CB 1.229 17 residues pruned to eliminate duplicates Z: 18 12.802 1.661 0.388 0.676 0.941 0.647 CB 1.217 18 residues pruned to eliminate duplicates Z: 22 15.649 1.721 0.529 0.709 0.905 0.810 CB 1.186 22 residues pruned to eliminate duplicates Z: 23 13.499 1.668 0.422 0.576 0.909 0.545 CB 1.240 23 residues pruned to eliminate duplicates Z: 22 15.650 1.723 0.480 0.682 0.905 0.619 CB 1.253 22 residues pruned to eliminate duplicates Z: 33 24.905 1.830 0.489 0.755 0.969 0.656 CB 1.329 33 residues pruned to eliminate duplicates Z: 47 25.791 1.791 0.464 0.668 0.935 0.696 CB 1.328 47 residues pruned to eliminate duplicates Z: 34 27.406 1.835 0.559 0.782 0.970 0.879 CB 1.342 34 residues pruned to eliminate duplicates Z: 34 28.821 1.841 0.704 0.708 0.939 0.697 CB 1.410 35 residues pruned to eliminate duplicates Z: 20 24.160 1.907 0.685 0.870 0.895 0.789 CB 1.407 20 residues pruned to eliminate duplicates Z: 31 25.141 1.845 0.575 0.671 0.933 0.600 CB 1.445 31 residues pruned to eliminate duplicates Z: 23 16.850 1.879 0.607 0.717 0.818 0.545 CB 1.194 23 residues pruned to eliminate duplicates Z: 33 26.664 1.841 0.747 0.720 0.938 0.688 CB 1.282 33 residues pruned to eliminate duplicates Z: 20 24.808 1.898 0.569 0.912 0.947 0.947 CB 1.429 20 residues pruned to eliminate duplicates Z: 33 24.617 1.857 0.469 0.728 0.906 0.688 CB 1.433 31 residues pruned to eliminate duplicates Z: 21 22.502 1.856 0.666 0.857 0.900 0.650 CB 1.332 21 residues pruned to eliminate duplicates Z: 37 25.611 1.794 0.674 0.693 0.889 0.528 CB 1.340 37 residues pruned to eliminate duplicates Z: 32 21.772 1.840 0.551 0.662 0.903 0.742 CB 1.306 32 residues pruned to eliminate duplicates Z: 33 21.604 1.770 0.615 0.703 0.906 0.625 CB 1.225 33 residues pruned to eliminate duplicates Z: 36 28.633 1.823 0.623 0.734 0.971 0.657 CB 1.364 36 residues pruned to eliminate duplicates Z: 15 13.156 1.739 0.230 0.840 0.929 0.857 CB 1.321 15 residues pruned to eliminate duplicates Z: 39 27.895 1.800 0.655 0.730 0.974 0.658 CB 1.268 39 residues pruned to eliminate duplicates Z: 51 29.046 1.777 0.500 0.745 0.980 0.680 CB 1.263 51 residues pruned to eliminate duplicates Z: 47 28.523 1.829 0.496 0.747 0.913 0.696 CB 1.350 47 residues pruned to eliminate duplicates Z: 13 12.888 1.785 0.091 0.886 1.000 1.000 CB 1.379 13 residues pruned to eliminate duplicates Z: 49 31.966 1.824 0.508 0.769 0.958 0.583 CB 1.379 50 residues pruned to eliminate duplicates Z: 10 11.648 1.822 0.038 0.887 1.000 1.000 CB 1.480 10 residues pruned to eliminate duplicates Z: 11 16.224 1.856 0.383 0.819 1.000 0.900 CB 1.516 11 residues pruned to eliminate duplicates Z: 13 17.217 1.783 0.508 0.859 0.917 0.750 O 1.484 12 residues pruned to eliminate duplicates Z: 11 18.552 1.893 0.450 0.888 1.000 1.000 CB 1.539 12 residues pruned to eliminate duplicates Z: 13 17.231 1.782 0.353 0.869 1.000 0.833 O 1.508 13 residues pruned to eliminate duplicates Z: 12 15.084 1.816 0.368 0.825 1.000 0.909 CB 1.381 12 residues pruned to eliminate duplicates Z: 12 15.724 1.797 0.543 0.858 0.818 0.818 CB 1.538 12 residues pruned to eliminate duplicates Z: 15 14.961 1.602 0.846 0.640 0.857 0.571 N 1.383 15 residues pruned to eliminate duplicates Z: 15 14.685 1.801 0.367 0.761 1.000 0.929 CB 1.264 15 residues pruned to eliminate duplicates Z: 9 10.572 1.779 0.345 0.592 1.000 0.750 CB 1.430 9 residues pruned to eliminate duplicates Z: 14 12.492 1.789 0.273 0.788 1.000 0.846 CB 1.181 14 residues pruned to eliminate duplicates Z: 19 10.973 1.707 0.525 0.544 0.833 0.556 CB 1.142 19 residues pruned to eliminate duplicates Z: 16 14.792 1.807 0.559 0.663 1.000 0.800 CB 1.165 16 residues pruned to eliminate duplicates Z: 14 20.176 1.866 0.670 0.806 1.000 0.769 CB 1.376 14 residues pruned to eliminate duplicates Z: 13 15.549 1.853 0.518 0.856 1.000 0.833 CB 1.176 13 residues pruned to eliminate duplicates Z: 15 17.411 1.829 0.545 0.717 1.000 0.714 CB 1.353 15 residues pruned to eliminate duplicates Z: 13 14.564 1.851 0.390 0.857 1.000 0.833 CB 1.204 13 residues pruned to eliminate duplicates Z: 16 14.710 1.814 0.427 0.650 1.000 0.733 CB 1.276 14 residues pruned to eliminate duplicates Z: 14 16.070 1.742 0.672 0.794 0.923 0.692 CB 1.281 14 residues pruned to eliminate duplicates Z: 15 16.086 1.803 0.650 0.682 1.000 0.857 CB 1.223 16 residues pruned to eliminate duplicates Z: 9 14.534 1.962 0.579 0.805 1.000 0.750 N 1.272 8 residues pruned to eliminate duplicates Z: 16 18.465 1.871 0.704 0.874 1.000 0.667 CB 1.088 16 residues pruned to eliminate duplicates Z: 7 13.353 1.996 0.607 0.815 1.000 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 9 11.995 1.857 0.692 0.672 0.875 0.625 N 1.316 9 residues pruned to eliminate duplicates Z: 7 16.379 2.104 0.545 0.778 1.000 0.833 CB 1.609 7 residues pruned to eliminate duplicates Z: 21 12.812 1.790 0.561 0.632 0.850 0.650 CB 1.066 22 residues pruned to eliminate duplicates Z: 15 14.090 1.902 0.272 0.879 1.000 0.929 CB 1.129 15 residues pruned to eliminate duplicates Z: 12 13.179 1.943 0.425 0.808 1.000 1.000 CB 1.097 12 residues pruned to eliminate duplicates Z: 13 11.072 1.892 0.381 0.716 0.917 0.833 CB 1.098 13 residues pruned to eliminate duplicates Z: 16 15.193 1.878 0.314 0.836 1.000 0.733 CB 1.190 16 residues pruned to eliminate duplicates Z: 12 5.711 1.697 0.353 0.510 0.818 0.545 CB 0.907 12 residues pruned to eliminate duplicates Z: 9 7.153 1.712 0.379 0.508 0.875 0.375 CB 1.214 9 residues pruned to eliminate duplicates Z: 13 7.131 1.660 0.816 0.238 0.750 0.333 CB 1.234 13 residues pruned to eliminate duplicates Z: 20 8.722 1.726 0.414 0.338 0.895 0.368 CB 1.094 20 residues pruned to eliminate duplicates Z: 23 8.471 1.757 0.649 0.358 0.682 0.409 N 1.065 23 residues pruned to eliminate duplicates Z: 30 11.668 1.814 0.200 0.445 0.862 0.483 CB 1.222 30 residues pruned to eliminate duplicates Z: 20 12.095 1.826 0.228 0.532 0.947 0.632 CB 1.266 20 residues pruned to eliminate duplicates Z: 21 15.657 1.879 0.445 0.615 0.900 0.550 CB 1.285 16 residues pruned to eliminate duplicates Z: 12 9.531 1.932 0.473 0.648 0.909 0.636 CB 0.968 12 residues pruned to eliminate duplicates Z: 20 10.456 1.886 0.482 0.482 0.789 0.526 CB 1.107 20 residues pruned to eliminate duplicates Z: 21 14.912 1.838 0.494 0.564 0.950 0.500 CB 1.201 20 residues pruned to eliminate duplicates Z: 12 16.386 1.919 0.788 0.759 0.909 0.727 CB 1.258 12 residues pruned to eliminate duplicates Z: 15 14.191 1.954 0.675 0.558 0.929 0.643 CB 1.179 15 residues pruned to eliminate duplicates Z: 15 10.823 1.765 0.682 0.501 0.857 0.500 CB 1.136 15 residues pruned to eliminate duplicates Z: 18 14.582 1.928 0.577 0.537 0.941 0.412 CB 1.191 18 residues pruned to eliminate duplicates Z: 20 13.592 1.836 0.518 0.567 0.895 0.632 CB 1.172 20 residues pruned to eliminate duplicates Z: 19 13.942 1.842 0.499 0.485 0.889 0.667 CB 1.360 19 residues pruned to eliminate duplicates Z: 16 11.301 1.937 0.410 0.585 0.867 0.533 CB 1.136 16 residues pruned to eliminate duplicates Z: 17 14.754 1.954 0.334 0.561 0.938 0.500 CB 1.423 17 residues pruned to eliminate duplicates Z: 22 14.435 1.826 0.462 0.584 0.857 0.381 CB 1.270 22 residues pruned to eliminate duplicates Z: 16 8.390 1.680 0.260 0.681 0.933 0.533 O 0.929 16 residues pruned to eliminate duplicates Z: 16 12.104 1.698 0.393 0.484 1.000 0.333 CB 1.343 20 residues pruned to eliminate duplicates Z: 14 19.971 1.793 0.580 0.812 1.000 0.615 O 1.490 14 residues pruned to eliminate duplicates Z: 9 4.331 1.562 0.365 0.441 0.875 0.375 O 0.872 9 residues pruned to eliminate duplicates Z: 15 5.505 1.610 0.362 0.382 0.714 0.500 CB 1.065 15 residues pruned to eliminate duplicates Z: 18 11.066 1.749 0.251 0.584 0.882 0.588 CB 1.282 18 residues pruned to eliminate duplicates Z: 15 17.795 1.903 0.396 0.751 1.000 0.786 CB 1.431 15 residues pruned to eliminate duplicates Z: 16 16.221 1.893 0.496 0.746 0.867 0.667 CB 1.370 16 residues pruned to eliminate duplicates Z: 17 14.714 1.862 0.567 0.695 0.875 0.625 CB 1.206 17 residues pruned to eliminate duplicates Z: 16 16.768 1.856 0.581 0.696 0.867 0.800 CB 1.423 16 residues pruned to eliminate duplicates Z: 17 17.507 1.878 0.737 0.705 0.875 0.562 CB 1.273 17 residues pruned to eliminate duplicates Z: 23 14.973 1.723 0.676 0.527 0.909 0.545 CB 1.184 16 residues pruned to eliminate duplicates Z: 14 23.877 1.871 0.764 0.841 1.000 0.615 CB 1.497 14 residues pruned to eliminate duplicates Z: 16 17.363 1.880 0.462 0.713 0.933 0.733 CB 1.441 16 residues pruned to eliminate duplicates Z: 16 21.844 1.904 0.726 0.776 0.933 0.733 CB 1.441 16 residues pruned to eliminate duplicates Z: 20 7.291 1.622 0.274 0.368 0.842 0.316 CB 1.108 20 residues pruned to eliminate duplicates Z: 10 7.542 1.708 0.489 0.626 0.778 0.444 CB 1.129 10 residues pruned to eliminate duplicates Z: 26 17.441 1.764 0.365 0.692 0.960 0.720 CB 1.266 26 residues pruned to eliminate duplicates Z: 17 12.002 1.793 0.525 0.531 0.812 0.500 CB 1.309 17 residues pruned to eliminate duplicates Z: 17 16.114 1.858 0.330 0.726 1.000 0.500 CB 1.329 17 residues pruned to eliminate duplicates Z: 16 11.728 1.769 0.230 0.616 0.867 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 31 19.074 1.728 0.492 0.647 0.933 0.567 CB 1.261 26 residues pruned to eliminate duplicates Z: 10 11.043 1.855 0.156 0.822 1.000 0.778 CB 1.299 10 residues pruned to eliminate duplicates Z: 25 16.637 1.687 0.442 0.620 0.958 0.625 CB 1.301 25 residues pruned to eliminate duplicates Z: 20 16.288 1.746 0.348 0.692 1.000 0.737 CB 1.331 20 residues pruned to eliminate duplicates Z: 24 17.196 1.651 0.576 0.579 0.957 0.696 N 1.336 24 residues pruned to eliminate duplicates Z: 23 16.257 1.712 0.484 0.598 0.955 0.636 CB 1.302 23 residues pruned to eliminate duplicates Z: 21 11.645 1.797 0.290 0.625 0.850 0.650 CB 1.174 21 residues pruned to eliminate duplicates Z: 12 4.258 1.651 0.385 0.323 0.636 0.455 CB 1.073 12 residues pruned to eliminate duplicates Z: 20 13.773 1.766 0.438 0.613 0.895 0.474 CB 1.250 20 residues pruned to eliminate duplicates Z: 19 13.691 1.759 0.519 0.627 0.889 0.611 CB 1.206 19 residues pruned to eliminate duplicates Z: 25 20.910 1.826 0.582 0.742 0.958 0.583 CB 1.241 25 residues pruned to eliminate duplicates Z: 26 18.912 1.814 0.633 0.682 0.880 0.480 CB 1.227 26 residues pruned to eliminate duplicates Z: 26 19.711 1.711 0.775 0.662 0.920 0.600 CB 1.214 26 residues pruned to eliminate duplicates Z: 24 17.787 1.836 0.615 0.743 0.826 0.522 CB 1.218 24 residues pruned to eliminate duplicates Z: 27 18.706 1.780 0.642 0.663 0.923 0.538 CB 1.169 27 residues pruned to eliminate duplicates Z: 32 25.741 1.862 0.666 0.790 1.000 0.645 CB 1.155 32 residues pruned to eliminate duplicates Z: 23 18.331 1.780 0.738 0.724 0.909 0.591 CB 1.135 23 residues pruned to eliminate duplicates Z: 18 21.971 1.844 0.987 0.858 1.000 0.706 CB 1.071 18 residues pruned to eliminate duplicates Z: 37 21.834 1.767 0.838 0.726 0.944 0.667 CB 0.968 37 residues pruned to eliminate duplicates Z: 15 15.656 1.801 0.905 0.692 0.929 0.714 CB 1.102 15 residues pruned to eliminate duplicates Z: 24 22.224 1.764 0.832 0.779 1.000 0.739 CB 1.121 24 residues pruned to eliminate duplicates Z: 34 22.599 1.811 0.650 0.745 0.939 0.636 CB 1.126 34 residues pruned to eliminate duplicates Z: 12 12.821 1.770 0.587 0.774 0.909 0.727 CB 1.188 12 residues pruned to eliminate duplicates Z: 18 21.546 1.787 1.069 0.851 0.941 0.529 CB 1.111 18 residues pruned to eliminate duplicates Z: 34 25.163 1.820 0.652 0.807 0.970 0.636 CB 1.150 34 residues pruned to eliminate duplicates Z: 44 21.131 1.758 0.608 0.678 0.930 0.535 CB 1.041 44 residues pruned to eliminate duplicates Z: 35 25.797 1.817 0.630 0.840 0.971 0.735 CB 1.149 35 residues pruned to eliminate duplicates Z: 42 22.902 1.770 0.611 0.725 0.976 0.610 CB 1.050 42 residues pruned to eliminate duplicates Z: 14 9.842 1.915 0.340 0.586 0.769 0.615 CB 1.274 14 residues pruned to eliminate duplicates Z: 6 3.784 1.684 0.293 0.422 1.000 0.400 CB 0.843 Z: 16 13.957 1.924 0.520 0.628 0.867 0.667 CB 1.261 19 residues pruned to eliminate duplicates Z: 15 13.768 1.990 0.410 0.633 0.929 0.643 CB 1.246 15 residues pruned to eliminate duplicates Z: 17 17.590 2.029 0.589 0.602 0.938 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 12 14.372 1.835 0.489 0.857 1.000 0.818 CB 1.168 12 residues pruned to eliminate duplicates Z: 16 14.412 2.040 0.570 0.581 0.867 0.600 CB 1.240 16 residues pruned to eliminate duplicates Z: 20 16.044 1.962 0.833 0.517 0.842 0.474 CB 1.195 19 residues pruned to eliminate duplicates Z: 12 20.082 2.068 0.592 0.730 1.000 0.818 CB 1.496 12 residues pruned to eliminate duplicates Z: 15 15.532 2.029 0.550 0.627 0.929 0.643 CB 1.261 15 residues pruned to eliminate duplicates Z: 19 16.346 1.984 0.642 0.587 0.833 0.556 CB 1.305 18 residues pruned to eliminate duplicates Z: 16 16.412 1.986 0.567 0.678 0.933 0.733 CB 1.238 16 residues pruned to eliminate duplicates Z: 18 13.872 1.987 0.573 0.568 0.882 0.588 CB 1.142 18 residues pruned to eliminate duplicates Z: 19 14.958 1.970 0.438 0.580 0.944 0.611 CB 1.220 19 residues pruned to eliminate duplicates Z: 19 16.909 1.989 0.620 0.557 0.944 0.667 CB 1.239 19 residues pruned to eliminate duplicates Z: 18 21.075 1.965 0.705 0.535 1.000 0.529 CB 1.475 20 residues pruned to eliminate duplicates Z: 18 19.406 1.890 0.719 0.651 1.000 0.588 CB 1.259 13 residues pruned to eliminate duplicates Z: 8 4.449 1.812 0.206 0.408 0.714 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 10.125 1.711 0.500 0.626 1.000 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 8 7.268 1.692 0.654 0.583 1.000 0.571 CB 0.906 8 residues pruned to eliminate duplicates Z: 9 6.775 1.807 0.406 0.505 0.875 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 28 18.067 1.901 0.631 0.559 0.926 0.593 CB 1.143 28 residues pruned to eliminate duplicates Z: 9 7.229 1.845 0.789 0.509 0.875 0.500 CB 0.877 9 residues pruned to eliminate duplicates Z: 13 10.641 1.699 0.700 0.584 0.917 0.667 CB 1.071 13 residues pruned to eliminate duplicates Z: 15 9.296 1.594 0.597 0.587 0.929 0.571 CB 0.968 15 residues pruned to eliminate duplicates Z: 11 10.708 1.613 1.009 0.793 0.900 0.700 CB 0.898 11 residues pruned to eliminate duplicates Z: 16 5.085 1.552 0.624 0.401 0.600 0.333 CB 0.964 16 residues pruned to eliminate duplicates Z: 19 6.307 1.613 0.382 0.359 0.833 0.389 CB 0.931 19 residues pruned to eliminate duplicates Z: 31 14.968 1.797 0.618 0.575 0.800 0.433 CB 1.093 31 residues pruned to eliminate duplicates 326 residues left after pruning, divided into chains as follows: A: 31 B: 15 C: 99 D: 49 E: 15 F: 17 G: 27 H: 42 I: 31 CC for partial structure against native data = 37.07 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.516, Connect. = 0.687 for dens.mod. cycle 1 = 0.302, Contrast = 0.594, Connect. = 0.716 for dens.mod. cycle 2 = 0.302, Contrast = 0.724, Connect. = 0.752 for dens.mod. cycle 3 = 0.302, Contrast = 0.735, Connect. = 0.753 for dens.mod. cycle 4 = 0.302, Contrast = 0.750, Connect. = 0.755 for dens.mod. cycle 5 = 0.302, Contrast = 0.752, Connect. = 0.756 for dens.mod. cycle 6 = 0.302, Contrast = 0.757, Connect. = 0.758 for dens.mod. cycle 7 = 0.302, Contrast = 0.757, Connect. = 0.759 for dens.mod. cycle 8 = 0.302, Contrast = 0.759, Connect. = 0.761 for dens.mod. cycle 9 = 0.302, Contrast = 0.758, Connect. = 0.761 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.44 - 4.31 - 3.76 - 3.41 - 3.16 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.717 0.689 0.716 0.715 0.665 0.623 0.591 0.556 0.519 0.495 0.833 0.794 0.829 0.834 0.791 0.756 0.713 0.661 0.623 0.591 N 1916 1903 1912 1943 1945 1834 1911 1994 1831 1878 Estimated mean FOM = 0.629 Pseudo-free CC = 65.43 % Best trace (cycle 3 with CC 37.27%) was saved as ./2o08-2.5-parrot-noncs/2o08-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 2.1 - FFTs and peak-searches 6.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 322.7 - Tripeptide search 3538.5 - Chain tracing 0.0 - NCS analysis 11.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:40:55 Total time: 3881.54 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 65.02 Used memory is bytes: 21224968