null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:27:42 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.ins Phases from ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.phi Native data from ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.hkl Listing output to ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.lst Phases output to ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.phs Poly-Ala trace output to ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 11159 Reflections read from file ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.phi 11159 Reflections read from file ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.hkl 11159 Unique data, highest resolution = 2.049 Angstroms Anisotropic scaling: intensities multiplied by 0.000518h^2 -0.001382k^2 +0.000022l^2 +0.000000kl -0.000052hl +0.000000hk 14 Reflections with d > 2.249 and 0 in range 2.249 > d > 2.049 added Density sharpening factor set to 0.68 Fourier grid = 128 x 64 x 48 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.750 = 0.213, Contrast = 0.144, Connect. = 0.619 for dens.mod. cycle 1 = 0.239, Contrast = 0.285, Connect. = 0.629 for dens.mod. cycle 2 = 0.273, Contrast = 0.393, Connect. = 0.680 for dens.mod. cycle 3 = 0.296, Contrast = 0.450, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.475, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.499, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.517, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.527, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.533, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1035 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 18.636 1.806 0.784 0.891 0.923 0.846 CB 1.250 B: 16 19.515 1.831 0.664 0.917 1.000 0.867 CB 1.167 C: 14 20.443 1.818 0.646 0.909 1.000 0.846 CB 1.344 14 residues pruned to eliminate duplicates D: 15 18.131 1.837 0.592 0.884 0.929 0.786 CB 1.289 14 residues pruned to eliminate duplicates E: 15 12.663 1.749 0.531 0.812 0.786 0.500 CB 1.227 16 residues pruned to eliminate duplicates F: 17 19.652 1.708 0.763 0.837 0.938 0.625 CB 1.302 16 residues pruned to eliminate duplicates G: 17 13.810 1.777 0.182 0.884 1.000 0.875 CB 1.188 17 residues pruned to eliminate duplicates H: 38 38.729 1.890 0.750 0.941 0.919 0.622 CB 1.454 I: 16 18.186 1.790 0.700 0.925 1.000 0.600 CB 1.082 15 residues pruned to eliminate duplicates J: 40 35.736 1.905 0.498 0.941 1.000 0.769 CA 1.392 38 residues pruned to eliminate duplicates K: 13 14.569 1.731 0.676 0.882 1.000 0.500 CA 1.049 L: 35 24.427 1.797 0.409 0.932 1.000 0.882 CA 1.155 14 residues pruned to eliminate duplicates M: 38 26.846 1.840 0.355 0.951 1.000 0.946 CA 1.221 32 residues pruned to eliminate duplicates N: 13 21.279 1.813 0.911 0.918 1.000 0.917 CB 1.250 13 residues pruned to eliminate duplicates O: 37 36.338 1.895 0.664 0.960 1.000 0.778 CA 1.315 38 residues pruned to eliminate duplicates P: 22 31.253 1.887 0.903 0.947 1.000 0.619 CB 1.312 22 residues pruned to eliminate duplicates Q: 11 17.477 1.847 0.780 0.891 1.000 0.800 CB 1.209 11 residues pruned to eliminate duplicates R: 23 23.433 1.863 0.518 0.871 0.909 0.591 CA 1.417 23 residues pruned to eliminate duplicates S: 32 26.807 1.792 0.456 0.919 0.968 0.710 CA 1.345 32 residues pruned to eliminate duplicates T: 14 17.043 1.725 0.914 0.898 0.923 0.462 CA 1.109 14 residues pruned to eliminate duplicates U: 24 23.269 1.903 0.430 0.952 1.000 0.870 CA 1.228 24 residues pruned to eliminate duplicates V: 15 17.888 1.822 0.494 0.924 1.000 0.857 CA 1.234 15 residues pruned to eliminate duplicates W: 41 37.084 1.870 0.649 0.948 0.950 0.575 CB 1.383 40 residues pruned to eliminate duplicates X: 40 29.989 1.809 0.544 0.948 0.974 0.821 CA 1.219 39 residues pruned to eliminate duplicates Y: 24 22.266 1.801 0.601 0.866 0.957 0.652 CA 1.233 24 residues pruned to eliminate duplicates Z: 20 21.716 1.802 0.565 0.930 1.000 0.842 CA 1.236 18 residues pruned to eliminate duplicates Z: 42 36.701 1.894 0.627 0.915 0.951 0.780 CA 1.382 42 residues pruned to eliminate duplicates Z: 41 31.014 1.797 0.578 0.899 1.000 0.750 CA 1.236 41 residues pruned to eliminate duplicates Z: 13 10.907 1.616 0.283 0.876 0.917 0.667 CA 1.204 13 residues pruned to eliminate duplicates Z: 15 20.740 1.875 0.634 0.914 1.000 0.643 CA 1.280 16 residues pruned to eliminate duplicates Z: 26 29.056 1.905 0.551 0.928 1.000 0.640 CB 1.377 26 residues pruned to eliminate duplicates Z: 39 33.492 1.832 0.629 0.941 1.000 0.553 CA 1.263 43 residues pruned to eliminate duplicates Z: 15 19.793 1.748 0.971 0.877 0.929 0.357 CB 1.200 15 residues pruned to eliminate duplicates Z: 14 10.699 1.701 0.575 0.760 0.769 0.615 CA 1.142 11 residues pruned to eliminate duplicates Z: 42 38.660 1.881 0.750 0.940 0.951 0.537 CB 1.340 42 residues pruned to eliminate duplicates Z: 34 32.995 1.828 0.803 0.918 0.970 0.576 CA 1.268 34 residues pruned to eliminate duplicates Z: 16 22.206 1.779 0.880 0.912 0.933 0.600 CB 1.301 15 residues pruned to eliminate duplicates Z: 27 16.967 1.735 0.347 0.921 1.000 0.923 CA 1.002 26 residues pruned to eliminate duplicates Z: 8 6.931 1.727 0.250 0.812 1.000 0.857 CB 0.925 8 residues pruned to eliminate duplicates Z: 26 28.699 1.839 0.634 0.950 0.960 0.720 CB 1.372 26 residues pruned to eliminate duplicates Z: 14 20.410 1.861 0.756 0.933 0.923 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 35 40.947 1.909 0.822 0.960 1.000 0.735 CB 1.383 35 residues pruned to eliminate duplicates Z: 32 20.656 1.795 0.285 0.938 1.000 0.968 CA 1.119 32 residues pruned to eliminate duplicates Z: 41 26.449 1.848 0.281 0.934 1.000 0.975 CA 1.232 40 residues pruned to eliminate duplicates Z: 40 25.728 1.818 0.440 0.931 1.000 0.795 CA 1.100 40 residues pruned to eliminate duplicates Z: 17 15.073 1.775 0.234 0.895 1.000 0.875 CB 1.233 17 residues pruned to eliminate duplicates Z: 24 28.904 1.830 0.822 0.883 0.957 0.652 CB 1.366 23 residues pruned to eliminate duplicates Z: 27 27.018 1.815 0.804 0.926 0.962 0.654 CA 1.180 27 residues pruned to eliminate duplicates Z: 16 17.410 1.781 0.634 0.908 0.933 0.600 CB 1.176 16 residues pruned to eliminate duplicates Z: 29 22.227 1.829 0.251 0.950 0.964 0.929 CA 1.313 29 residues pruned to eliminate duplicates Z: 17 15.767 1.698 0.421 0.868 0.938 0.688 CA 1.273 17 residues pruned to eliminate duplicates Z: 20 18.960 1.787 0.470 0.925 1.000 0.789 CA 1.162 20 residues pruned to eliminate duplicates Z: 40 42.841 1.926 0.757 0.934 1.000 0.692 CB 1.414 40 residues pruned to eliminate duplicates Z: 17 23.767 1.807 0.927 0.872 0.938 0.438 CB 1.327 17 residues pruned to eliminate duplicates Z: 30 26.967 1.841 0.651 0.931 0.931 0.690 CA 1.237 30 residues pruned to eliminate duplicates Z: 15 18.889 1.716 0.770 0.858 0.929 0.643 CB 1.318 15 residues pruned to eliminate duplicates Z: 38 36.508 1.843 0.833 0.949 0.973 0.459 CB 1.260 39 residues pruned to eliminate duplicates Z: 31 27.413 1.804 0.653 0.911 0.933 0.467 CB 1.275 31 residues pruned to eliminate duplicates Z: 19 20.997 1.825 0.539 0.918 0.944 0.556 CA 1.315 20 residues pruned to eliminate duplicates Z: 15 18.639 1.816 0.734 0.923 1.000 0.571 CB 1.111 15 residues pruned to eliminate duplicates Z: 40 33.626 1.850 0.596 0.939 0.974 0.590 CA 1.300 40 residues pruned to eliminate duplicates Z: 41 29.819 1.772 0.474 0.943 1.000 0.800 CA 1.251 41 residues pruned to eliminate duplicates Z: 21 20.015 1.752 0.636 0.883 1.000 0.750 CA 1.129 18 residues pruned to eliminate duplicates Z: 40 39.488 1.915 0.773 0.957 0.923 0.538 CB 1.384 40 residues pruned to eliminate duplicates Z: 10 12.262 1.885 0.279 0.893 1.000 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 33 27.988 1.854 0.612 0.946 0.906 0.688 CA 1.263 33 residues pruned to eliminate duplicates Z: 14 19.490 1.882 0.596 0.927 0.923 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 39 32.109 1.882 0.393 0.946 1.000 0.737 CB 1.374 38 residues pruned to eliminate duplicates Z: 27 26.663 1.896 0.564 0.948 0.923 0.692 CB 1.319 27 residues pruned to eliminate duplicates Z: 14 14.058 1.676 0.740 0.921 1.000 0.538 CB 0.941 Z: 27 24.853 1.854 0.475 0.907 0.962 0.885 CA 1.318 27 residues pruned to eliminate duplicates Z: 39 32.654 1.861 0.537 0.949 1.000 0.816 CA 1.278 41 residues pruned to eliminate duplicates Z: 28 36.257 1.822 0.975 0.889 1.000 0.444 CA 1.396 28 residues pruned to eliminate duplicates Z: 39 44.579 1.899 0.832 0.959 1.000 0.421 CB 1.425 39 residues pruned to eliminate duplicates Z: 15 15.267 1.833 0.335 0.936 1.000 0.929 CB 1.161 15 residues pruned to eliminate duplicates Z: 20 25.409 1.793 0.777 0.927 1.000 0.421 CA 1.282 21 residues pruned to eliminate duplicates Z: 29 23.444 1.840 0.403 0.910 0.964 0.821 CB 1.262 29 residues pruned to eliminate duplicates Z: 15 18.671 1.779 0.540 0.849 1.000 0.857 CA 1.350 14 residues pruned to eliminate duplicates Z: 15 15.916 1.794 0.467 0.894 0.929 0.786 CB 1.249 15 residues pruned to eliminate duplicates Z: 13 22.676 1.800 0.739 0.903 1.000 0.917 CA 1.490 13 residues pruned to eliminate duplicates Z: 19 18.096 1.784 0.432 0.923 0.944 0.667 CB 1.242 19 residues pruned to eliminate duplicates Z: 14 20.514 1.822 0.593 0.915 1.000 0.769 CB 1.386 14 residues pruned to eliminate duplicates Z: 42 38.982 1.878 0.779 0.930 0.951 0.561 CB 1.340 42 residues pruned to eliminate duplicates Z: 15 14.006 1.868 0.140 0.916 1.000 0.929 CB 1.242 15 residues pruned to eliminate duplicates Z: 16 13.316 1.740 0.295 0.881 0.933 0.933 CB 1.184 16 residues pruned to eliminate duplicates Z: 23 26.254 1.896 0.697 0.947 1.000 0.591 CA 1.202 23 residues pruned to eliminate duplicates Z: 9 7.407 1.751 -0.014 0.886 1.000 0.875 CB 1.094 9 residues pruned to eliminate duplicates Z: 15 16.317 1.829 0.331 0.909 1.000 0.929 CB 1.272 15 residues pruned to eliminate duplicates Z: 13 17.042 1.746 0.905 0.887 0.833 0.667 CB 1.280 13 residues pruned to eliminate duplicates Z: 41 32.726 1.818 0.640 0.939 1.000 0.625 CB 1.206 41 residues pruned to eliminate duplicates Z: 42 26.090 1.794 0.413 0.904 0.951 0.756 CA 1.204 42 residues pruned to eliminate duplicates Z: 26 33.212 1.906 0.834 0.950 1.000 0.560 CA 1.311 26 residues pruned to eliminate duplicates Z: 25 26.526 1.865 0.596 0.949 1.000 0.750 CA 1.255 25 residues pruned to eliminate duplicates Z: 39 36.126 1.875 0.570 0.925 0.974 0.816 CB 1.435 39 residues pruned to eliminate duplicates Z: 9 14.150 1.907 0.274 0.900 1.000 0.875 CA 1.472 9 residues pruned to eliminate duplicates Z: 15 9.663 1.547 0.519 0.846 0.929 0.643 CA 0.879 Z: 6 4.773 1.429 0.044 0.785 1.000 1.000 CB 1.114 Z: 32 21.877 1.839 0.319 0.922 0.935 0.871 CA 1.218 32 residues pruned to eliminate duplicates Z: 15 12.512 1.782 0.179 0.893 0.929 0.714 CB 1.231 15 residues pruned to eliminate duplicates Z: 18 14.341 1.668 0.456 0.877 0.941 0.765 CB 1.105 14 residues pruned to eliminate duplicates Z: 6 5.636 1.551 0.317 0.830 1.000 0.400 CB 0.927 Z: 15 11.956 1.855 0.129 0.939 1.000 1.000 CB 1.061 15 residues pruned to eliminate duplicates Z: 16 15.061 1.844 0.179 0.869 1.000 0.733 CB 1.306 16 residues pruned to eliminate duplicates Z: 9 5.515 1.679 -0.197 0.885 1.000 0.875 CA 1.045 9 residues pruned to eliminate duplicates Z: 14 10.458 1.648 0.289 0.859 1.000 0.769 CB 1.005 14 residues pruned to eliminate duplicates Z: 24 10.571 1.641 0.372 0.522 0.870 0.478 CA 1.101 24 residues pruned to eliminate duplicates Z: 37 32.627 1.902 0.556 0.928 0.944 0.778 CA 1.363 37 residues pruned to eliminate duplicates Z: 14 10.526 1.589 0.492 0.916 1.000 0.923 CB 0.870 14 residues pruned to eliminate duplicates Z: 16 23.408 1.838 1.031 0.908 0.867 0.533 CB 1.327 17 residues pruned to eliminate duplicates Z: 8 6.884 1.477 0.956 0.848 0.857 0.571 CB 0.779 10 residues pruned to eliminate duplicates Z: 37 33.489 1.816 0.774 0.934 0.944 0.500 CA 1.279 37 residues pruned to eliminate duplicates Z: 15 12.101 1.514 0.663 0.920 1.000 0.714 CB 0.904 21 residues pruned to eliminate duplicates Z: 8 3.997 1.398 0.245 0.727 0.857 0.714 CB 0.826 11 residues pruned to eliminate duplicates Z: 16 19.442 1.774 0.647 0.931 1.000 0.933 CB 1.201 16 residues pruned to eliminate duplicates Z: 9 4.675 1.348 0.503 0.738 0.875 0.500 CB 0.753 7 residues pruned to eliminate duplicates Z: 43 37.650 1.773 0.861 0.929 1.000 0.476 CA 1.233 43 residues pruned to eliminate duplicates Z: 30 21.684 1.767 0.368 0.890 0.966 0.897 CA 1.240 30 residues pruned to eliminate duplicates Z: 18 16.205 1.725 0.480 0.851 0.882 0.588 CA 1.292 18 residues pruned to eliminate duplicates Z: 6 4.970 1.578 0.219 0.785 0.800 0.600 CA 1.124 6 residues pruned to eliminate duplicates Z: 32 23.014 1.724 0.409 0.857 1.000 0.839 CA 1.254 32 residues pruned to eliminate duplicates Z: 6 5.376 1.433 0.268 0.790 1.000 1.000 CB 1.025 6 residues pruned to eliminate duplicates Z: 24 29.893 1.907 0.629 0.952 1.000 0.739 CB 1.382 24 residues pruned to eliminate duplicates Z: 41 38.453 1.868 0.662 0.942 1.000 0.650 CA 1.359 41 residues pruned to eliminate duplicates Z: 16 15.057 1.777 0.295 0.914 1.000 0.867 CB 1.195 16 residues pruned to eliminate duplicates Z: 21 18.981 1.764 0.560 0.805 0.950 0.800 CA 1.244 21 residues pruned to eliminate duplicates Z: 14 12.538 1.637 0.629 0.930 1.000 0.769 CB 0.912 14 residues pruned to eliminate duplicates Z: 15 3.477 1.367 0.302 0.402 0.786 0.429 CB 0.736 Z: 40 26.192 1.776 0.468 0.914 0.974 0.692 CA 1.168 40 residues pruned to eliminate duplicates Z: 13 13.302 1.759 0.147 0.925 1.000 1.000 CA 1.336 13 residues pruned to eliminate duplicates Z: 33 23.785 1.818 0.439 0.893 0.969 0.844 CA 1.191 33 residues pruned to eliminate duplicates Z: 43 30.229 1.758 0.479 0.921 1.000 0.643 CB 1.262 43 residues pruned to eliminate duplicates Z: 20 20.423 1.820 0.552 0.910 0.947 0.789 CA 1.242 20 residues pruned to eliminate duplicates Z: 15 12.309 1.754 0.133 0.886 1.000 0.929 CB 1.195 15 residues pruned to eliminate duplicates Z: 6 4.725 1.411 0.371 0.519 1.000 0.600 CA 1.072 Z: 21 9.719 1.388 0.681 0.833 0.950 0.550 CB 0.735 21 residues pruned to eliminate duplicates Z: 8 6.458 1.579 0.881 0.879 1.000 0.429 CB 0.596 8 residues pruned to eliminate duplicates Z: 7 2.205 1.429 0.137 0.521 0.667 0.667 CB 0.814 Z: 41 41.389 1.893 0.693 0.958 1.000 0.625 CB 1.400 41 residues pruned to eliminate duplicates Z: 17 19.505 1.806 0.466 0.842 1.000 0.562 CA 1.372 17 residues pruned to eliminate duplicates Z: 18 13.597 1.624 0.466 0.900 1.000 0.706 CB 0.989 19 residues pruned to eliminate duplicates Z: 14 17.296 1.798 0.491 0.881 1.000 0.846 CB 1.296 14 residues pruned to eliminate duplicates Z: 8 8.354 1.614 0.875 0.897 0.857 0.857 CA 0.871 8 residues pruned to eliminate duplicates Z: 24 30.712 1.891 0.668 0.954 1.000 0.870 CB 1.397 24 residues pruned to eliminate duplicates Z: 6 3.885 1.414 0.260 0.626 0.800 0.400 C 1.082 Z: 26 15.749 1.647 0.540 0.635 0.920 0.600 CB 1.189 27 residues pruned to eliminate duplicates Z: 15 14.245 1.801 0.408 0.902 1.000 0.786 CB 1.071 15 residues pruned to eliminate duplicates Z: 20 22.001 1.780 0.660 0.881 1.000 0.526 CA 1.237 20 residues pruned to eliminate duplicates Z: 8 2.224 1.463 0.030 0.297 0.714 0.429 N 0.979 Z: 16 23.556 1.799 0.887 0.932 0.933 0.133 CB 1.340 16 residues pruned to eliminate duplicates Z: 12 7.573 1.435 0.580 0.869 0.909 0.727 CA 0.809 9 residues pruned to eliminate duplicates Z: 7 2.768 1.515 0.589 0.327 0.500 0.167 CA 1.134 Z: 15 22.238 1.844 0.774 0.880 1.000 0.786 CB 1.317 17 residues pruned to eliminate duplicates Z: 15 16.555 1.718 0.407 0.922 1.000 1.000 CA 1.288 15 residues pruned to eliminate duplicates Z: 16 10.926 1.469 0.635 0.875 0.933 0.467 CB 0.915 19 residues pruned to eliminate duplicates Z: 7 7.888 1.643 0.695 0.569 0.833 0.833 CA 1.298 5 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 42 B: 42 C: 33 D: 13 E: 17 CC for partial structure against native data = 47.35 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.370, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.419, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.492, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.494, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.501, Connect. = 0.780 for dens.mod. cycle 5 = 0.300, Contrast = 0.504, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.509, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.512, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.515, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.517, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 916 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 28.986 2.025 0.708 0.883 0.947 0.474 CB 1.467 B: 16 28.923 2.119 0.651 0.919 1.000 0.733 CB 1.504 C: 42 55.401 2.094 1.026 0.931 0.902 0.390 CB 1.579 D: 16 30.339 2.145 0.695 0.890 0.933 0.600 CA 1.661 15 residues pruned to eliminate duplicates E: 41 45.638 2.108 0.612 0.924 0.975 0.750 CA 1.530 43 residues pruned to eliminate duplicates F: 43 53.999 2.141 0.717 0.941 1.000 0.690 CA 1.572 21 residues pruned to eliminate duplicates G: 34 41.054 2.096 0.618 0.928 1.000 0.848 CA 1.475 33 residues pruned to eliminate duplicates H: 38 45.360 2.118 0.664 0.955 1.000 0.838 CA 1.454 38 residues pruned to eliminate duplicates I: 16 21.435 1.985 0.429 0.868 0.933 0.733 CB 1.528 J: 16 29.931 2.115 0.731 0.917 1.000 0.400 CB 1.489 16 residues pruned to eliminate duplicates K: 39 44.905 2.031 0.687 0.943 0.974 0.632 CA 1.513 39 residues pruned to eliminate duplicates L: 42 45.763 2.143 0.442 0.961 1.000 0.780 CA 1.583 42 residues pruned to eliminate duplicates M: 42 65.706 2.193 0.959 0.965 0.976 0.463 CB 1.671 44 residues pruned to eliminate duplicates N: 43 66.347 2.155 1.082 0.957 0.976 0.405 CB 1.605 42 residues pruned to eliminate duplicates O: 24 33.557 1.987 0.913 0.911 0.913 0.522 CB 1.429 22 residues pruned to eliminate duplicates P: 42 43.723 2.069 0.648 0.914 0.951 0.610 CA 1.489 42 residues pruned to eliminate duplicates Q: 17 23.005 1.984 0.520 0.881 0.938 0.812 CB 1.472 17 residues pruned to eliminate duplicates R: 43 39.809 2.127 0.334 0.944 0.976 0.738 CA 1.535 43 residues pruned to eliminate duplicates S: 37 50.207 2.130 0.786 0.918 0.972 0.389 CA 1.595 37 residues pruned to eliminate duplicates T: 34 57.119 2.187 0.988 0.952 0.970 0.545 CB 1.625 34 residues pruned to eliminate duplicates U: 15 22.701 2.060 0.562 0.884 0.929 0.857 CB 1.467 15 residues pruned to eliminate duplicates V: 44 47.539 2.107 0.635 0.934 0.953 0.721 CA 1.539 44 residues pruned to eliminate duplicates W: 32 53.042 2.190 0.926 0.964 0.968 0.677 CB 1.594 32 residues pruned to eliminate duplicates X: 39 46.118 2.071 0.693 0.933 0.974 0.553 CA 1.529 39 residues pruned to eliminate duplicates Y: 43 33.820 2.088 0.303 0.939 0.952 0.833 CA 1.400 43 residues pruned to eliminate duplicates Z: 30 51.953 2.178 0.845 0.948 1.000 0.483 CA 1.658 30 residues pruned to eliminate duplicates Z: 42 53.886 2.085 0.938 0.945 0.927 0.561 CA 1.556 42 residues pruned to eliminate duplicates Z: 16 26.547 2.061 0.521 0.919 1.000 0.867 CB 1.541 16 residues pruned to eliminate duplicates Z: 44 61.979 2.105 1.014 0.949 0.977 0.302 CB 1.575 44 residues pruned to eliminate duplicates Z: 43 34.274 2.085 0.260 0.943 1.000 0.881 CA 1.396 43 residues pruned to eliminate duplicates Z: 43 43.282 2.066 0.612 0.931 0.952 0.810 CA 1.471 44 residues pruned to eliminate duplicates Z: 42 47.238 2.110 0.764 0.941 0.951 0.707 CA 1.446 42 residues pruned to eliminate duplicates Z: 17 29.187 2.062 0.713 0.898 1.000 0.750 CB 1.478 17 residues pruned to eliminate duplicates Z: 41 55.753 2.115 0.869 0.949 1.000 0.550 CB 1.538 41 residues pruned to eliminate duplicates Z: 42 47.672 2.182 0.500 0.955 0.976 0.780 CA 1.602 42 residues pruned to eliminate duplicates Z: 41 58.123 2.122 0.995 0.935 0.950 0.475 CB 1.593 41 residues pruned to eliminate duplicates Z: 44 41.353 2.010 0.580 0.937 0.977 0.884 CA 1.415 43 residues pruned to eliminate duplicates Z: 42 50.253 2.179 0.582 0.955 0.951 0.707 CA 1.645 42 residues pruned to eliminate duplicates Z: 16 24.865 2.027 0.578 0.871 0.933 0.800 CA 1.569 16 residues pruned to eliminate duplicates Z: 16 32.940 2.147 0.870 0.891 1.000 0.800 CB 1.523 16 residues pruned to eliminate duplicates Z: 43 42.439 2.070 0.469 0.938 1.000 0.929 CA 1.497 43 residues pruned to eliminate duplicates Z: 42 46.501 2.148 0.537 0.953 1.000 0.707 CA 1.513 42 residues pruned to eliminate duplicates Z: 42 58.260 2.109 0.989 0.942 0.951 0.561 CB 1.581 42 residues pruned to eliminate duplicates Z: 45 49.628 2.012 0.736 0.937 1.000 0.705 CA 1.491 45 residues pruned to eliminate duplicates Z: 43 62.844 2.152 0.866 0.959 1.000 0.548 CA 1.655 43 residues pruned to eliminate duplicates Z: 43 46.406 2.070 0.645 0.947 0.976 0.762 CA 1.489 43 residues pruned to eliminate duplicates Z: 44 40.773 2.081 0.462 0.937 0.977 0.767 CA 1.456 44 residues pruned to eliminate duplicates Z: 9 17.733 2.190 0.309 0.888 1.000 0.625 CA 1.576 9 residues pruned to eliminate duplicates Z: 42 51.663 2.105 0.822 0.931 0.976 0.683 CA 1.507 42 residues pruned to eliminate duplicates Z: 38 57.613 2.097 1.078 0.944 0.946 0.378 CA 1.592 36 residues pruned to eliminate duplicates Z: 42 45.741 2.186 0.528 0.948 0.976 0.927 CA 1.514 42 residues pruned to eliminate duplicates Z: 18 29.314 1.992 0.758 0.918 1.000 0.824 CB 1.431 16 residues pruned to eliminate duplicates Z: 41 54.748 2.109 0.952 0.941 0.925 0.400 CB 1.578 41 residues pruned to eliminate duplicates Z: 16 24.619 2.118 0.441 0.946 0.933 0.867 CA 1.542 16 residues pruned to eliminate duplicates Z: 17 28.915 2.072 0.749 0.888 1.000 0.750 CB 1.438 18 residues pruned to eliminate duplicates Z: 42 48.750 2.075 0.752 0.926 0.976 0.659 CA 1.505 42 residues pruned to eliminate duplicates Z: 43 40.955 2.091 0.456 0.940 1.000 0.762 CA 1.441 43 residues pruned to eliminate duplicates Z: 42 69.836 2.207 1.080 0.949 1.000 0.439 CB 1.640 43 residues pruned to eliminate duplicates Z: 41 55.911 2.128 0.880 0.945 0.975 0.575 CA 1.568 41 residues pruned to eliminate duplicates Z: 43 46.488 2.071 0.666 0.933 0.952 0.714 CA 1.523 43 residues pruned to eliminate duplicates Z: 43 55.920 2.091 0.873 0.937 0.952 0.643 CB 1.611 43 residues pruned to eliminate duplicates Z: 41 54.564 2.107 0.970 0.920 0.925 0.350 CB 1.583 43 residues pruned to eliminate duplicates Z: 42 56.025 2.097 0.942 0.929 0.951 0.512 CA 1.581 42 residues pruned to eliminate duplicates Z: 16 25.732 2.131 0.433 0.878 1.000 0.933 CB 1.578 16 residues pruned to eliminate duplicates Z: 16 28.140 2.021 0.789 0.874 0.933 0.800 CA 1.567 16 residues pruned to eliminate duplicates Z: 18 29.899 2.152 0.634 0.929 0.941 0.647 CA 1.533 18 residues pruned to eliminate duplicates Z: 42 48.213 2.165 0.610 0.949 0.976 0.707 CA 1.528 41 residues pruned to eliminate duplicates Z: 15 26.082 2.118 0.750 0.899 0.929 0.714 CB 1.448 15 residues pruned to eliminate duplicates Z: 43 39.404 2.075 0.428 0.937 0.976 0.905 CA 1.463 43 residues pruned to eliminate duplicates Z: 44 33.662 2.062 0.265 0.927 1.000 0.907 CA 1.380 44 residues pruned to eliminate duplicates Z: 42 48.806 2.118 0.706 0.950 0.976 0.756 CA 1.491 42 residues pruned to eliminate duplicates Z: 43 46.270 2.065 0.719 0.931 0.952 0.690 CA 1.476 43 residues pruned to eliminate duplicates Z: 17 18.922 1.866 0.358 0.809 1.000 0.812 CA 1.426 17 residues pruned to eliminate duplicates Z: 17 24.454 1.933 0.503 0.921 1.000 0.938 CA 1.481 17 residues pruned to eliminate duplicates Z: 42 41.216 2.101 0.485 0.947 0.976 0.780 CA 1.462 42 residues pruned to eliminate duplicates Z: 16 26.758 2.063 0.574 0.888 1.000 0.800 CA 1.533 16 residues pruned to eliminate duplicates Z: 17 24.148 2.022 0.465 0.904 0.938 0.812 CB 1.548 17 residues pruned to eliminate duplicates Z: 33 28.241 2.003 0.338 0.924 0.969 0.844 CA 1.351 33 residues pruned to eliminate duplicates Z: 38 50.063 2.133 0.844 0.939 0.973 0.676 CA 1.494 38 residues pruned to eliminate duplicates Z: 16 21.800 2.068 0.313 0.939 0.933 0.867 CA 1.544 16 residues pruned to eliminate duplicates Z: 16 22.466 2.020 0.481 0.865 0.933 0.733 CB 1.521 16 residues pruned to eliminate duplicates Z: 16 26.106 2.051 0.465 0.922 1.000 0.867 CB 1.577 16 residues pruned to eliminate duplicates Z: 44 32.781 2.121 0.157 0.923 0.977 0.953 CA 1.465 44 residues pruned to eliminate duplicates Z: 42 39.795 2.088 0.507 0.930 0.976 0.805 CA 1.416 42 residues pruned to eliminate duplicates Z: 16 30.752 2.047 0.744 0.913 1.000 0.867 CB 1.574 16 residues pruned to eliminate duplicates Z: 38 53.518 2.105 0.944 0.940 0.946 0.324 CA 1.579 38 residues pruned to eliminate duplicates Z: 43 41.872 2.123 0.419 0.937 1.000 0.905 CA 1.494 43 residues pruned to eliminate duplicates Z: 43 40.869 2.051 0.555 0.929 0.952 0.786 CA 1.453 43 residues pruned to eliminate duplicates Z: 16 23.092 2.010 0.480 0.861 1.000 0.867 CA 1.472 16 residues pruned to eliminate duplicates Z: 17 16.643 1.889 0.499 0.896 0.938 0.688 CB 1.123 Z: 42 41.881 2.034 0.625 0.920 0.951 0.707 CA 1.466 42 residues pruned to eliminate duplicates Z: 42 44.475 2.078 0.647 0.938 0.927 0.659 CA 1.524 42 residues pruned to eliminate duplicates Z: 30 34.206 2.116 0.460 0.933 1.000 0.897 CA 1.434 30 residues pruned to eliminate duplicates Z: 42 49.018 2.093 0.740 0.901 0.951 0.683 CA 1.577 42 residues pruned to eliminate duplicates Z: 18 15.116 1.884 0.258 0.915 0.941 0.882 CB 1.161 Z: 42 42.342 2.171 0.428 0.952 0.951 0.902 CA 1.544 42 residues pruned to eliminate duplicates Z: 17 25.804 1.928 0.806 0.887 1.000 0.875 CB 1.336 17 residues pruned to eliminate duplicates Z: 41 45.120 2.125 0.548 0.945 0.975 0.750 CA 1.540 41 residues pruned to eliminate duplicates Z: 42 39.676 2.165 0.372 0.936 0.976 0.854 CA 1.489 42 residues pruned to eliminate duplicates Z: 32 62.194 2.213 1.100 0.963 0.968 0.419 CB 1.698 33 residues pruned to eliminate duplicates Z: 16 28.986 2.098 0.735 0.922 1.000 0.467 CB 1.446 16 residues pruned to eliminate duplicates Z: 15 17.615 1.931 0.555 0.861 0.929 0.643 CB 1.241 15 residues pruned to eliminate duplicates Z: 44 47.543 2.039 0.629 0.940 0.977 0.674 CA 1.552 44 residues pruned to eliminate duplicates Z: 18 15.799 1.911 0.218 0.892 0.941 0.882 CB 1.257 17 residues pruned to eliminate duplicates Z: 43 42.339 2.121 0.428 0.949 0.976 0.667 CA 1.525 43 residues pruned to eliminate duplicates Z: 17 31.241 2.051 0.922 0.907 1.000 0.750 CB 1.408 17 residues pruned to eliminate duplicates Z: 41 41.585 2.089 0.480 0.940 0.975 0.875 CA 1.515 41 residues pruned to eliminate duplicates Z: 38 45.896 2.114 0.705 0.925 0.973 0.622 CA 1.510 38 residues pruned to eliminate duplicates Z: 42 36.309 2.155 0.264 0.949 1.000 0.951 CA 1.436 42 residues pruned to eliminate duplicates Z: 42 38.720 2.062 0.491 0.939 1.000 0.951 CA 1.367 42 residues pruned to eliminate duplicates Z: 15 17.011 1.967 0.471 0.927 1.000 0.786 CB 1.100 16 residues pruned to eliminate duplicates Z: 44 52.689 2.110 0.678 0.946 1.000 0.628 CA 1.568 44 residues pruned to eliminate duplicates Z: 44 51.106 2.090 0.696 0.932 0.977 0.488 CB 1.572 44 residues pruned to eliminate duplicates Z: 42 57.484 2.197 0.713 0.960 0.976 0.610 CA 1.675 42 residues pruned to eliminate duplicates Z: 14 19.192 1.952 0.623 0.924 1.000 0.615 CB 1.180 17 residues pruned to eliminate duplicates Z: 14 13.693 1.988 0.229 0.921 1.000 0.846 CB 1.093 14 residues pruned to eliminate duplicates Z: 17 30.674 1.955 0.917 0.925 1.000 0.812 CB 1.436 16 residues pruned to eliminate duplicates Z: 16 19.921 1.993 0.294 0.900 0.933 0.800 CA 1.526 16 residues pruned to eliminate duplicates Z: 16 14.781 1.893 0.549 0.868 0.867 0.533 CB 1.098 16 residues pruned to eliminate duplicates Z: 15 18.558 2.130 0.131 0.924 0.929 0.929 CA 1.557 15 residues pruned to eliminate duplicates Z: 12 11.169 1.847 0.262 0.876 0.909 0.727 CA 1.155 12 residues pruned to eliminate duplicates Z: 41 58.994 2.120 1.030 0.948 0.925 0.425 CB 1.618 41 residues pruned to eliminate duplicates Z: 17 14.219 1.845 0.322 0.887 0.938 0.812 CB 1.121 15 residues pruned to eliminate duplicates Z: 44 42.665 2.035 0.568 0.923 1.000 0.767 CA 1.433 44 residues pruned to eliminate duplicates Z: 18 20.010 1.950 0.562 0.841 0.941 0.765 CA 1.262 18 residues pruned to eliminate duplicates Z: 41 49.955 2.077 0.748 0.949 0.950 0.600 CA 1.580 41 residues pruned to eliminate duplicates Z: 43 38.780 2.084 0.443 0.942 0.976 0.976 CA 1.414 43 residues pruned to eliminate duplicates Z: 43 43.266 2.066 0.645 0.915 0.952 0.738 CA 1.458 43 residues pruned to eliminate duplicates Z: 40 43.168 2.142 0.538 0.952 1.000 0.897 CA 1.446 40 residues pruned to eliminate duplicates Z: 15 22.184 2.119 0.278 0.945 1.000 1.000 CA 1.515 15 residues pruned to eliminate duplicates Z: 18 20.378 1.877 0.476 0.874 1.000 0.706 CB 1.298 18 residues pruned to eliminate duplicates Z: 15 14.081 1.985 0.239 0.908 1.000 0.786 CB 1.087 15 residues pruned to eliminate duplicates Z: 15 17.354 1.935 0.536 0.899 0.929 0.786 CB 1.201 15 residues pruned to eliminate duplicates Z: 15 25.005 2.154 0.332 0.927 1.000 1.000 CB 1.632 15 residues pruned to eliminate duplicates Z: 30 31.489 2.070 0.341 0.905 1.000 0.862 CA 1.499 30 residues pruned to eliminate duplicates Z: 17 11.705 1.876 -0.026 0.899 0.938 0.875 CB 1.221 16 residues pruned to eliminate duplicates Z: 42 60.546 2.100 0.990 0.952 0.976 0.415 CA 1.597 43 residues pruned to eliminate duplicates Z: 38 46.479 2.119 0.691 0.940 0.973 0.486 CA 1.522 38 residues pruned to eliminate duplicates Z: 17 15.272 1.948 0.142 0.920 1.000 0.812 CB 1.209 17 residues pruned to eliminate duplicates Z: 17 18.866 1.951 0.497 0.922 1.000 0.812 CB 1.136 17 residues pruned to eliminate duplicates Z: 15 18.150 2.028 0.138 0.918 1.000 0.929 CA 1.482 15 residues pruned to eliminate duplicates Z: 16 23.960 2.102 0.316 0.891 1.000 0.867 CB 1.607 16 residues pruned to eliminate duplicates Z: 15 18.861 1.954 0.556 0.892 0.929 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 16 19.710 2.070 0.224 0.881 1.000 0.933 CA 1.455 16 residues pruned to eliminate duplicates Z: 17 21.252 1.964 0.468 0.845 0.938 0.750 CA 1.462 17 residues pruned to eliminate duplicates Z: 17 18.277 1.925 0.515 0.888 0.938 0.750 CB 1.204 17 residues pruned to eliminate duplicates Z: 17 20.685 1.979 0.492 0.855 0.875 0.688 CB 1.477 17 residues pruned to eliminate duplicates Z: 18 23.124 1.984 0.451 0.884 1.000 0.824 CB 1.408 17 residues pruned to eliminate duplicates Z: 18 15.317 1.810 0.247 0.880 1.000 0.588 CB 1.192 18 residues pruned to eliminate duplicates Z: 14 16.086 1.940 0.384 0.924 1.000 0.615 CB 1.167 14 residues pruned to eliminate duplicates Z: 17 17.323 1.951 0.322 0.879 1.000 0.875 CB 1.218 17 residues pruned to eliminate duplicates Z: 42 36.719 2.087 0.470 0.936 0.976 0.902 CA 1.334 42 residues pruned to eliminate duplicates Z: 17 18.816 1.953 0.443 0.913 1.000 0.500 CB 1.181 17 residues pruned to eliminate duplicates Z: 44 49.754 2.177 0.550 0.910 0.977 0.837 CA 1.633 42 residues pruned to eliminate duplicates Z: 15 13.920 1.836 0.256 0.902 1.000 0.857 CB 1.151 15 residues pruned to eliminate duplicates Z: 16 22.725 1.972 0.534 0.856 0.933 0.733 CA 1.532 16 residues pruned to eliminate duplicates Z: 16 9.249 1.830 0.176 0.813 0.867 0.600 CB 0.976 16 residues pruned to eliminate duplicates Z: 16 17.132 1.906 0.283 0.900 1.000 0.800 CB 1.292 16 residues pruned to eliminate duplicates Z: 17 22.149 1.917 0.571 0.875 0.938 0.688 CB 1.426 17 residues pruned to eliminate duplicates Z: 15 15.013 1.888 0.395 0.907 0.929 0.857 CB 1.165 15 residues pruned to eliminate duplicates Z: 15 30.990 2.127 0.788 0.902 1.000 0.714 CB 1.553 16 residues pruned to eliminate duplicates Z: 16 19.010 1.931 0.500 0.917 1.000 0.867 CB 1.196 15 residues pruned to eliminate duplicates Z: 44 57.814 2.003 1.099 0.934 0.977 0.465 CB 1.497 42 residues pruned to eliminate duplicates Z: 36 39.061 2.021 0.668 0.913 0.943 0.571 CA 1.469 36 residues pruned to eliminate duplicates Z: 43 55.654 2.155 0.762 0.942 0.976 0.667 CA 1.607 43 residues pruned to eliminate duplicates Z: 44 55.295 2.046 1.090 0.949 0.930 0.372 CB 1.462 44 residues pruned to eliminate duplicates Z: 17 14.211 1.840 0.415 0.870 0.875 0.812 CB 1.138 17 residues pruned to eliminate duplicates Z: 42 61.960 2.092 1.063 0.948 0.976 0.341 CB 1.587 43 residues pruned to eliminate duplicates Z: 43 38.126 2.138 0.324 0.946 0.976 0.857 CA 1.472 43 residues pruned to eliminate duplicates Z: 24 29.541 1.947 0.754 0.884 0.913 0.478 CB 1.427 24 residues pruned to eliminate duplicates Z: 15 19.245 1.996 0.542 0.911 1.000 0.286 CB 1.185 15 residues pruned to eliminate duplicates Z: 14 16.222 1.912 0.541 0.871 0.923 0.462 CA 1.207 14 residues pruned to eliminate duplicates Z: 18 18.493 1.834 0.656 0.774 0.882 0.647 CB 1.314 18 residues pruned to eliminate duplicates Z: 34 54.755 2.113 1.049 0.942 0.970 0.636 CA 1.574 34 residues pruned to eliminate duplicates Z: 47 35.929 1.972 0.539 0.869 0.978 0.804 CA 1.304 49 residues pruned to eliminate duplicates Z: 17 22.637 1.928 0.649 0.827 0.938 0.500 CB 1.430 17 residues pruned to eliminate duplicates Z: 19 14.545 1.866 0.279 0.888 0.889 0.722 CB 1.164 19 residues pruned to eliminate duplicates Z: 41 38.138 2.104 0.426 0.935 0.975 0.850 CA 1.435 41 residues pruned to eliminate duplicates Z: 17 15.134 1.907 0.164 0.895 1.000 0.875 CB 1.223 17 residues pruned to eliminate duplicates Z: 16 24.251 2.077 0.373 0.880 1.000 0.933 CB 1.591 16 residues pruned to eliminate duplicates Z: 14 19.664 2.028 0.541 0.860 0.846 0.692 CA 1.517 14 residues pruned to eliminate duplicates Z: 27 28.037 1.944 0.650 0.831 0.885 0.308 CB 1.456 27 residues pruned to eliminate duplicates Z: 8 2.236 1.423 0.008 0.231 0.714 0.571 CB 1.129 Z: 18 9.256 1.793 -0.196 0.931 1.000 0.941 CB 1.088 18 residues pruned to eliminate duplicates Z: 18 15.118 1.829 0.181 0.881 1.000 0.882 CB 1.229 18 residues pruned to eliminate duplicates Z: 17 12.294 1.908 0.090 0.886 0.938 0.875 CB 1.138 17 residues pruned to eliminate duplicates Z: 78 57.611 2.066 0.600 0.847 0.987 0.792 CA 1.494 79 residues pruned to eliminate duplicates Z: 16 32.267 2.110 0.853 0.850 1.000 0.667 CB 1.577 16 residues pruned to eliminate duplicates Z: 40 41.865 2.090 0.547 0.927 0.974 0.821 CA 1.492 40 residues pruned to eliminate duplicates Z: 8 2.265 1.515 0.703 0.109 0.857 0.429 CB 0.636 Z: 37 30.739 1.900 0.768 0.741 0.972 0.611 CB 1.264 37 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 75 50.741 2.082 0.559 0.819 0.959 0.838 CA 1.436 75 residues pruned to eliminate duplicates Z: 52 42.844 2.084 0.470 0.866 0.980 0.863 CA 1.463 52 residues pruned to eliminate duplicates Z: 39 33.230 1.975 0.637 0.718 0.921 0.789 CB 1.486 39 residues pruned to eliminate duplicates Z: 80 57.852 2.075 0.630 0.846 0.975 0.772 CA 1.466 80 residues pruned to eliminate duplicates Z: 36 37.499 2.087 0.480 0.872 1.000 0.771 CA 1.495 36 residues pruned to eliminate duplicates Z: 78 62.867 2.106 0.656 0.859 0.974 0.727 CA 1.552 76 residues pruned to eliminate duplicates Z: 32 36.670 1.979 0.640 0.919 0.968 0.774 CA 1.478 32 residues pruned to eliminate duplicates Z: 75 56.485 2.082 0.605 0.833 0.986 0.622 CB 1.495 75 residues pruned to eliminate duplicates Z: 78 51.863 2.034 0.578 0.822 0.961 0.727 CA 1.449 78 residues pruned to eliminate duplicates Z: 78 64.725 2.105 0.691 0.860 0.987 0.766 CB 1.543 78 residues pruned to eliminate duplicates Z: 44 41.372 2.096 0.449 0.931 1.000 0.674 CA 1.451 44 residues pruned to eliminate duplicates Z: 79 65.691 2.114 0.701 0.862 0.987 0.769 CB 1.538 79 residues pruned to eliminate duplicates Z: 83 61.239 2.088 0.697 0.833 0.963 0.720 CB 1.486 84 residues pruned to eliminate duplicates Z: 23 30.495 2.168 0.479 0.949 1.000 0.818 CA 1.399 23 residues pruned to eliminate duplicates Z: 49 49.587 2.131 0.674 0.880 0.979 0.729 CA 1.484 49 residues pruned to eliminate duplicates Z: 50 53.439 2.128 0.748 0.845 0.980 0.735 CA 1.558 50 residues pruned to eliminate duplicates Z: 79 65.496 2.082 0.758 0.853 1.000 0.641 CB 1.497 79 residues pruned to eliminate duplicates Z: 78 66.673 2.115 0.728 0.865 1.000 0.714 CB 1.523 78 residues pruned to eliminate duplicates Z: 43 51.072 2.110 0.764 0.949 0.976 0.786 CA 1.496 43 residues pruned to eliminate duplicates Z: 35 51.356 2.192 0.747 0.946 0.971 0.824 CA 1.639 35 residues pruned to eliminate duplicates Z: 59 58.023 2.112 0.767 0.864 0.966 0.672 CB 1.551 59 residues pruned to eliminate duplicates Z: 48 48.899 2.100 0.737 0.840 0.979 0.638 CA 1.490 48 residues pruned to eliminate duplicates Z: 78 67.096 2.088 0.806 0.856 0.987 0.675 CB 1.515 78 residues pruned to eliminate duplicates Z: 49 58.413 2.130 0.822 0.911 0.979 0.583 CB 1.572 49 residues pruned to eliminate duplicates Z: 86 57.185 2.033 0.682 0.805 0.941 0.647 CB 1.476 86 residues pruned to eliminate duplicates Z: 84 64.749 2.050 0.820 0.823 0.988 0.518 CB 1.458 84 residues pruned to eliminate duplicates Z: 81 65.358 2.068 0.811 0.844 0.975 0.613 CB 1.490 81 residues pruned to eliminate duplicates Z: 56 54.520 2.075 0.821 0.832 0.964 0.564 CB 1.516 56 residues pruned to eliminate duplicates Z: 77 68.984 2.107 0.871 0.863 0.987 0.474 CB 1.492 77 residues pruned to eliminate duplicates Z: 81 47.114 1.988 0.702 0.728 0.900 0.588 CB 1.409 81 residues pruned to eliminate duplicates Z: 34 58.631 2.199 1.092 0.934 0.939 0.333 CA 1.646 34 residues pruned to eliminate duplicates Z: 80 67.927 2.069 0.971 0.846 0.962 0.532 CB 1.448 80 residues pruned to eliminate duplicates Z: 44 65.208 2.169 1.028 0.923 0.953 0.349 CB 1.666 44 residues pruned to eliminate duplicates Z: 34 66.162 2.203 1.112 0.962 1.000 0.485 CA 1.694 34 residues pruned to eliminate duplicates Z: 53 54.026 2.042 0.909 0.812 0.942 0.308 CB 1.555 53 residues pruned to eliminate duplicates Z: 20 23.565 2.014 0.629 0.721 0.947 0.579 CA 1.426 20 residues pruned to eliminate duplicates Z: 62 54.218 2.039 0.889 0.862 0.934 0.377 CB 1.416 62 residues pruned to eliminate duplicates Z: 77 62.645 2.036 0.902 0.854 0.947 0.513 CB 1.447 77 residues pruned to eliminate duplicates Z: 85 64.261 2.039 0.918 0.817 0.940 0.417 CB 1.448 85 residues pruned to eliminate duplicates Z: 79 67.019 2.070 0.971 0.861 0.936 0.462 CB 1.460 78 residues pruned to eliminate duplicates Z: 43 43.430 2.073 0.676 0.928 0.976 0.857 CA 1.383 43 residues pruned to eliminate duplicates Z: 42 43.770 2.122 0.603 0.920 0.976 0.805 CA 1.451 42 residues pruned to eliminate duplicates Z: 42 45.590 2.135 0.636 0.909 0.976 0.829 CA 1.484 42 residues pruned to eliminate duplicates Z: 44 42.656 2.104 0.573 0.880 0.953 0.814 CA 1.494 44 residues pruned to eliminate duplicates Z: 43 49.132 2.138 0.673 0.913 0.976 0.833 CA 1.536 43 residues pruned to eliminate duplicates Z: 44 43.277 2.105 0.557 0.886 0.977 0.814 CA 1.488 44 residues pruned to eliminate duplicates Z: 43 48.153 2.137 0.598 0.912 1.000 0.762 CA 1.541 43 residues pruned to eliminate duplicates Z: 43 51.574 2.141 0.738 0.915 1.000 0.714 CA 1.512 43 residues pruned to eliminate duplicates Z: 43 49.281 2.127 0.704 0.905 0.976 0.667 CA 1.529 43 residues pruned to eliminate duplicates Z: 39 39.937 2.077 0.621 0.923 0.974 0.763 CA 1.389 39 residues pruned to eliminate duplicates Z: 43 53.225 2.116 0.757 0.905 1.000 0.714 CA 1.573 43 residues pruned to eliminate duplicates Z: 46 50.462 2.053 0.846 0.871 0.956 0.600 CA 1.515 46 residues pruned to eliminate duplicates Z: 44 54.191 2.113 0.859 0.910 0.977 0.605 CA 1.528 44 residues pruned to eliminate duplicates Z: 46 53.270 2.036 0.877 0.882 1.000 0.667 CA 1.503 46 residues pruned to eliminate duplicates Z: 44 54.416 2.121 0.857 0.890 0.977 0.674 CA 1.552 44 residues pruned to eliminate duplicates Z: 44 53.635 2.114 0.866 0.890 0.977 0.651 CA 1.527 44 residues pruned to eliminate duplicates Z: 44 45.856 2.084 0.675 0.885 0.953 0.651 CA 1.516 44 residues pruned to eliminate duplicates Z: 76 57.779 2.073 0.773 0.810 0.933 0.533 CB 1.485 76 residues pruned to eliminate duplicates Z: 40 43.221 2.102 0.713 0.886 0.923 0.590 CA 1.502 40 residues pruned to eliminate duplicates Z: 76 60.380 2.059 0.782 0.828 0.973 0.627 CB 1.470 76 residues pruned to eliminate duplicates Z: 40 49.423 2.069 0.839 0.942 0.949 0.667 CA 1.520 40 residues pruned to eliminate duplicates Z: 43 54.734 2.134 0.872 0.906 0.952 0.619 CB 1.578 43 residues pruned to eliminate duplicates Z: 44 54.535 2.085 0.868 0.891 0.977 0.419 CA 1.571 44 residues pruned to eliminate duplicates Z: 43 55.952 2.130 0.890 0.905 0.952 0.595 CB 1.602 43 residues pruned to eliminate duplicates Z: 44 53.731 2.098 0.862 0.876 0.977 0.512 CA 1.560 44 residues pruned to eliminate duplicates Z: 45 53.775 2.046 0.892 0.889 0.977 0.432 CB 1.543 45 residues pruned to eliminate duplicates Z: 77 70.280 2.120 0.871 0.869 0.974 0.632 CA 1.525 122 residues pruned to eliminate duplicates Z: 43 56.350 2.075 0.876 0.947 0.976 0.524 CB 1.581 43 residues pruned to eliminate duplicates Z: 42 62.510 2.148 1.060 0.926 0.976 0.341 CB 1.586 42 residues pruned to eliminate duplicates Z: 41 62.206 2.171 1.063 0.934 0.950 0.500 CB 1.611 41 residues pruned to eliminate duplicates Z: 44 53.922 2.081 1.006 0.884 0.930 0.256 CB 1.529 44 residues pruned to eliminate duplicates Z: 43 54.947 2.070 0.946 0.905 0.952 0.452 CB 1.573 43 residues pruned to eliminate duplicates Z: 43 59.382 2.133 0.988 0.909 0.976 0.405 CB 1.572 43 residues pruned to eliminate duplicates Z: 43 59.887 2.089 1.024 0.909 0.976 0.476 CA 1.590 43 residues pruned to eliminate duplicates Z: 44 54.666 2.088 0.929 0.887 0.977 0.279 CB 1.527 44 residues pruned to eliminate duplicates Z: 76 61.160 2.052 0.838 0.816 0.960 0.427 CB 1.482 76 residues pruned to eliminate duplicates Z: 46 52.830 2.012 0.944 0.872 0.978 0.489 CB 1.501 46 residues pruned to eliminate duplicates Z: 44 43.449 1.987 0.901 0.778 0.907 0.395 CB 1.514 44 residues pruned to eliminate duplicates Z: 44 55.787 2.088 0.927 0.897 0.953 0.395 CB 1.587 44 residues pruned to eliminate duplicates Z: 42 61.555 2.153 0.999 0.920 0.976 0.439 CB 1.612 42 residues pruned to eliminate duplicates Z: 78 51.147 2.060 0.507 0.823 0.974 0.818 CA 1.456 78 residues pruned to eliminate duplicates Z: 47 32.461 2.017 0.415 0.774 0.957 0.848 CA 1.376 47 residues pruned to eliminate duplicates Z: 76 53.915 2.091 0.564 0.836 0.960 0.773 CB 1.485 76 residues pruned to eliminate duplicates Z: 34 30.380 2.000 0.629 0.774 0.970 0.697 CB 1.314 34 residues pruned to eliminate duplicates Z: 28 27.263 2.064 0.479 0.778 0.963 0.704 CB 1.395 28 residues pruned to eliminate duplicates Z: 16 28.212 2.056 0.636 0.892 1.000 0.800 CA 1.556 16 residues pruned to eliminate duplicates Z: 32 30.243 2.028 0.520 0.787 1.000 0.774 CB 1.369 32 residues pruned to eliminate duplicates Z: 31 31.683 2.059 0.591 0.812 1.000 0.600 CB 1.345 31 residues pruned to eliminate duplicates Z: 32 31.028 2.045 0.579 0.796 1.000 0.710 CB 1.331 32 residues pruned to eliminate duplicates Z: 29 28.094 1.988 0.581 0.771 1.000 0.786 CB 1.329 29 residues pruned to eliminate duplicates Z: 35 28.033 1.961 0.465 0.778 1.000 0.853 CB 1.310 35 residues pruned to eliminate duplicates Z: 32 28.945 2.036 0.563 0.818 0.968 0.742 CB 1.281 32 residues pruned to eliminate duplicates Z: 32 26.435 1.940 0.403 0.815 0.968 0.806 CA 1.371 32 residues pruned to eliminate duplicates Z: 28 30.806 2.060 0.646 0.801 0.963 0.815 CB 1.396 28 residues pruned to eliminate duplicates Z: 28 29.952 2.062 0.527 0.795 1.000 0.852 CB 1.414 28 residues pruned to eliminate duplicates Z: 17 13.329 1.955 0.002 0.916 1.000 0.688 CB 1.201 17 residues pruned to eliminate duplicates Z: 36 29.987 1.951 0.697 0.744 0.943 0.571 CB 1.305 36 residues pruned to eliminate duplicates Z: 35 30.734 1.961 0.658 0.770 0.971 0.765 CB 1.315 35 residues pruned to eliminate duplicates Z: 77 60.645 2.067 0.699 0.833 0.987 0.737 CA 1.507 77 residues pruned to eliminate duplicates Z: 32 32.710 2.017 0.721 0.807 1.000 0.710 CB 1.295 32 residues pruned to eliminate duplicates Z: 35 30.265 1.975 0.703 0.751 0.941 0.500 CB 1.310 35 residues pruned to eliminate duplicates Z: 28 33.931 2.046 0.770 0.790 1.000 0.667 CB 1.398 28 residues pruned to eliminate duplicates Z: 28 33.098 2.053 0.818 0.794 0.963 0.630 CB 1.369 28 residues pruned to eliminate duplicates Z: 28 34.983 2.068 0.774 0.820 1.000 0.667 CB 1.391 29 residues pruned to eliminate duplicates Z: 17 19.103 1.960 0.464 0.909 1.000 0.562 CB 1.181 17 residues pruned to eliminate duplicates Z: 35 31.981 1.949 0.736 0.779 0.971 0.529 CB 1.306 35 residues pruned to eliminate duplicates Z: 77 57.856 2.086 0.610 0.835 0.987 0.842 CA 1.500 77 residues pruned to eliminate duplicates Z: 34 33.446 2.017 0.680 0.805 1.000 0.727 CB 1.317 34 residues pruned to eliminate duplicates Z: 76 56.510 2.083 0.563 0.838 1.000 0.787 CA 1.498 76 residues pruned to eliminate duplicates Z: 28 32.729 2.082 0.656 0.808 1.000 0.593 CB 1.397 Z: 15 18.532 1.933 0.462 0.909 1.000 0.571 CB 1.244 11 residues pruned to eliminate duplicates Z: 17 12.814 1.849 0.347 0.874 0.812 0.562 CB 1.152 17 residues pruned to eliminate duplicates Z: 84 56.305 2.095 0.556 0.811 0.964 0.759 CB 1.500 116 residues pruned to eliminate duplicates Z: 33 32.256 2.057 0.647 0.808 0.969 0.781 CB 1.329 Z: 33 25.070 1.912 0.590 0.776 0.875 0.594 CB 1.305 33 residues pruned to eliminate duplicates Z: 80 58.069 2.080 0.632 0.818 0.962 0.797 CB 1.518 113 residues pruned to eliminate duplicates Z: 36 27.313 2.001 0.607 0.729 0.914 0.571 CB 1.279 Z: 18 15.004 1.853 0.587 0.787 0.882 0.471 CB 1.090 17 residues pruned to eliminate duplicates Z: 14 16.035 1.947 0.311 0.885 1.000 0.769 CA 1.257 14 residues pruned to eliminate duplicates Z: 85 55.147 2.057 0.604 0.795 0.940 0.821 CA 1.498 122 residues pruned to eliminate duplicates Z: 33 29.550 2.044 0.431 0.835 0.938 0.812 CB 1.427 Z: 17 22.643 2.015 0.327 0.926 1.000 0.938 CB 1.485 17 residues pruned to eliminate duplicates Z: 35 28.218 2.030 0.511 0.762 0.912 0.765 CB 1.371 35 residues pruned to eliminate duplicates Z: 18 24.604 1.984 0.555 0.886 1.000 0.706 CB 1.395 17 residues pruned to eliminate duplicates Z: 16 30.115 2.067 0.755 0.923 1.000 0.667 CB 1.506 16 residues pruned to eliminate duplicates Z: 16 34.797 2.142 0.917 0.916 1.000 0.600 CB 1.546 17 residues pruned to eliminate duplicates Z: 16 26.503 2.144 0.571 0.907 0.933 0.867 CB 1.548 16 residues pruned to eliminate duplicates Z: 34 31.104 2.035 0.678 0.781 0.909 0.636 CB 1.362 34 residues pruned to eliminate duplicates Z: 33 32.905 2.061 0.622 0.797 0.969 0.531 CB 1.384 33 residues pruned to eliminate duplicates Z: 16 32.202 2.122 0.816 0.855 1.000 0.733 CB 1.592 16 residues pruned to eliminate duplicates Z: 80 55.585 2.089 0.548 0.830 0.975 0.785 CA 1.492 113 residues pruned to eliminate duplicates Z: 78 55.368 2.110 0.517 0.841 0.948 0.857 CB 1.550 78 residues pruned to eliminate duplicates Z: 36 26.780 1.945 0.519 0.743 0.914 0.686 CB 1.348 Z: 15 35.691 2.137 1.050 0.894 1.000 0.500 CB 1.562 16 residues pruned to eliminate duplicates Z: 16 33.067 2.105 1.079 0.901 1.000 0.533 CB 1.393 16 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 109 B: 35 CC for partial structure against native data = 48.08 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.385, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.430, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.497, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.501, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.503, Connect. = 0.782 for dens.mod. cycle 6 = 0.300, Contrast = 0.507, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.509, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.512, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.513, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 923 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 43.557 2.143 0.545 0.931 0.974 0.737 CA 1.532 B: 43 41.451 2.061 0.569 0.921 0.976 0.786 CA 1.426 C: 43 64.035 2.134 1.040 0.953 1.000 0.571 CB 1.562 39 residues pruned to eliminate duplicates D: 44 50.333 2.077 0.705 0.945 1.000 0.837 CA 1.500 44 residues pruned to eliminate duplicates E: 45 39.613 2.022 0.560 0.914 0.955 0.773 CA 1.402 44 residues pruned to eliminate duplicates F: 41 55.047 2.166 0.744 0.965 0.975 0.650 CA 1.613 41 residues pruned to eliminate duplicates G: 44 39.155 2.025 0.497 0.918 0.977 0.698 CA 1.422 44 residues pruned to eliminate duplicates H: 35 59.224 2.110 1.208 0.918 0.971 0.500 CB 1.584 35 residues pruned to eliminate duplicates I: 16 31.655 2.162 0.691 0.885 1.000 0.733 CB 1.615 J: 42 39.669 2.136 0.413 0.943 0.927 0.683 CA 1.534 42 residues pruned to eliminate duplicates K: 43 41.409 2.080 0.611 0.936 0.929 0.714 CA 1.430 43 residues pruned to eliminate duplicates L: 45 50.488 2.033 0.847 0.920 0.955 0.500 CA 1.495 44 residues pruned to eliminate duplicates M: 16 26.778 2.058 0.625 0.903 0.933 0.867 CA 1.579 N: 16 31.712 2.056 0.797 0.924 1.000 0.800 CB 1.557 16 residues pruned to eliminate duplicates O: 40 52.304 2.073 1.036 0.926 0.923 0.359 CB 1.507 40 residues pruned to eliminate duplicates P: 16 33.115 2.141 0.781 0.917 1.000 0.733 CB 1.583 16 residues pruned to eliminate duplicates Q: 18 30.713 2.000 0.800 0.888 1.000 0.765 CB 1.491 17 residues pruned to eliminate duplicates R: 42 50.318 2.089 0.823 0.932 0.951 0.610 CA 1.515 44 residues pruned to eliminate duplicates S: 42 48.138 2.125 0.560 0.948 0.976 0.683 CA 1.605 42 residues pruned to eliminate duplicates T: 42 38.557 2.126 0.384 0.950 0.951 0.878 CA 1.484 42 residues pruned to eliminate duplicates U: 43 52.980 2.083 0.806 0.940 0.976 0.476 CA 1.546 43 residues pruned to eliminate duplicates V: 35 53.494 2.154 0.876 0.935 1.000 0.676 CA 1.582 35 residues pruned to eliminate duplicates W: 43 49.478 2.093 0.705 0.932 0.976 0.738 CA 1.531 42 residues pruned to eliminate duplicates X: 16 28.720 2.102 0.621 0.916 1.000 0.800 CB 1.537 16 residues pruned to eliminate duplicates Y: 42 57.739 2.134 0.985 0.961 0.951 0.561 CB 1.531 42 residues pruned to eliminate duplicates Z: 17 29.274 2.005 0.821 0.925 1.000 0.688 CB 1.407 17 residues pruned to eliminate duplicates Z: 43 52.378 2.105 0.838 0.942 0.976 0.762 CA 1.483 43 residues pruned to eliminate duplicates Z: 45 46.093 2.028 0.632 0.945 0.977 0.841 CA 1.486 45 residues pruned to eliminate duplicates Z: 44 58.658 2.085 0.994 0.923 0.977 0.558 CB 1.548 44 residues pruned to eliminate duplicates Z: 41 45.148 2.154 0.498 0.943 1.000 0.875 CA 1.533 41 residues pruned to eliminate duplicates Z: 17 25.259 2.018 0.567 0.897 0.938 0.875 CB 1.524 17 residues pruned to eliminate duplicates Z: 17 27.873 2.012 0.644 0.929 1.000 0.875 CB 1.475 17 residues pruned to eliminate duplicates Z: 43 41.254 2.081 0.518 0.927 0.976 0.905 CA 1.447 43 residues pruned to eliminate duplicates Z: 42 54.106 2.092 0.857 0.946 0.951 0.561 CB 1.580 42 residues pruned to eliminate duplicates Z: 39 60.825 2.160 1.071 0.968 0.974 0.447 CB 1.543 39 residues pruned to eliminate duplicates Z: 43 55.587 2.092 0.926 0.930 0.952 0.500 CA 1.563 43 residues pruned to eliminate duplicates Z: 41 40.214 2.089 0.596 0.904 0.900 0.700 CA 1.509 41 residues pruned to eliminate duplicates Z: 24 36.206 2.093 0.857 0.908 0.913 0.522 CB 1.511 24 residues pruned to eliminate duplicates Z: 37 41.092 2.103 0.526 0.930 1.000 0.833 CA 1.493 37 residues pruned to eliminate duplicates Z: 37 39.551 2.156 0.371 0.946 1.000 0.861 CA 1.542 37 residues pruned to eliminate duplicates Z: 44 54.594 2.063 0.893 0.939 1.000 0.581 CB 1.482 44 residues pruned to eliminate duplicates Z: 16 22.477 1.967 0.431 0.899 1.000 0.800 CB 1.474 16 residues pruned to eliminate duplicates Z: 16 23.608 2.081 0.407 0.938 1.000 0.933 CB 1.448 16 residues pruned to eliminate duplicates Z: 43 45.285 2.071 0.667 0.936 0.952 0.714 CA 1.481 44 residues pruned to eliminate duplicates Z: 45 54.588 2.057 0.844 0.930 0.977 0.636 CA 1.552 43 residues pruned to eliminate duplicates Z: 44 48.842 2.064 0.770 0.919 0.977 0.767 CA 1.471 44 residues pruned to eliminate duplicates Z: 27 38.856 2.147 0.703 0.955 0.962 0.731 CB 1.490 27 residues pruned to eliminate duplicates Z: 17 29.613 2.031 0.723 0.876 1.000 0.875 CB 1.537 17 residues pruned to eliminate duplicates Z: 15 33.394 2.187 0.822 0.920 0.929 0.714 CB 1.699 16 residues pruned to eliminate duplicates Z: 44 50.322 2.058 0.805 0.931 0.953 0.628 CA 1.515 44 residues pruned to eliminate duplicates Z: 16 24.847 2.049 0.470 0.908 1.000 0.933 CB 1.513 16 residues pruned to eliminate duplicates Z: 15 30.805 2.179 0.582 0.912 1.000 0.857 CB 1.692 15 residues pruned to eliminate duplicates Z: 16 33.777 2.153 0.799 0.897 1.000 0.800 CB 1.612 17 residues pruned to eliminate duplicates Z: 43 57.062 2.111 0.826 0.951 1.000 0.595 CB 1.574 43 residues pruned to eliminate duplicates Z: 43 41.666 2.095 0.483 0.935 0.976 0.881 CA 1.477 43 residues pruned to eliminate duplicates Z: 35 37.528 2.051 0.622 0.928 0.971 0.735 CA 1.396 35 residues pruned to eliminate duplicates Z: 43 41.530 2.080 0.555 0.931 0.976 0.857 CA 1.418 43 residues pruned to eliminate duplicates Z: 19 26.448 2.041 0.629 0.915 0.944 0.611 CA 1.404 19 residues pruned to eliminate duplicates Z: 40 55.608 2.127 0.932 0.956 0.974 0.462 CB 1.527 40 residues pruned to eliminate duplicates Z: 43 40.470 2.073 0.527 0.935 0.976 0.810 CA 1.409 43 residues pruned to eliminate duplicates Z: 43 59.142 2.090 0.987 0.921 0.976 0.452 CA 1.584 43 residues pruned to eliminate duplicates Z: 42 59.500 2.147 0.990 0.952 0.976 0.488 CB 1.535 42 residues pruned to eliminate duplicates Z: 17 20.443 1.965 0.517 0.886 1.000 0.750 CB 1.237 Z: 17 29.485 2.018 0.784 0.902 1.000 0.875 CB 1.460 17 residues pruned to eliminate duplicates Z: 42 54.877 2.146 0.866 0.951 0.951 0.610 CB 1.550 42 residues pruned to eliminate duplicates Z: 41 57.670 2.067 1.049 0.959 0.950 0.525 CB 1.552 41 residues pruned to eliminate duplicates Z: 14 19.403 1.976 0.607 0.909 1.000 0.846 CB 1.203 Z: 17 25.615 2.074 0.441 0.921 1.000 1.000 CB 1.508 17 residues pruned to eliminate duplicates Z: 42 40.101 2.127 0.376 0.935 1.000 0.780 CA 1.491 42 residues pruned to eliminate duplicates Z: 42 51.963 2.153 0.754 0.943 0.976 0.805 CA 1.527 42 residues pruned to eliminate duplicates Z: 43 44.711 2.064 0.647 0.934 0.976 0.738 CA 1.451 44 residues pruned to eliminate duplicates Z: 43 34.749 2.061 0.388 0.912 0.952 0.857 CA 1.394 43 residues pruned to eliminate duplicates Z: 20 31.760 2.002 0.967 0.885 0.895 0.368 CB 1.493 20 residues pruned to eliminate duplicates Z: 16 31.222 2.036 0.885 0.907 1.000 0.667 CB 1.494 16 residues pruned to eliminate duplicates Z: 43 38.388 2.094 0.329 0.938 0.976 0.833 CA 1.516 43 residues pruned to eliminate duplicates Z: 43 41.254 2.085 0.543 0.929 0.976 0.786 CA 1.418 43 residues pruned to eliminate duplicates Z: 41 54.954 2.144 0.805 0.963 1.000 0.525 CB 1.534 41 residues pruned to eliminate duplicates Z: 42 58.347 2.105 1.029 0.933 0.951 0.463 CB 1.565 42 residues pruned to eliminate duplicates Z: 16 16.011 1.962 0.220 0.898 1.000 0.867 CA 1.235 15 residues pruned to eliminate duplicates Z: 45 44.850 2.004 0.597 0.934 1.000 0.614 CA 1.473 45 residues pruned to eliminate duplicates Z: 42 57.422 2.142 0.873 0.951 0.976 0.488 CB 1.580 42 residues pruned to eliminate duplicates Z: 27 32.064 2.033 0.508 0.923 0.962 0.962 CA 1.498 27 residues pruned to eliminate duplicates Z: 18 17.489 1.950 0.314 0.847 1.000 0.706 CB 1.229 17 residues pruned to eliminate duplicates Z: 16 31.805 2.124 0.828 0.889 1.000 0.667 CB 1.522 16 residues pruned to eliminate duplicates Z: 16 25.878 2.082 0.555 0.886 0.933 0.467 CA 1.595 16 residues pruned to eliminate duplicates Z: 32 44.167 2.070 0.839 0.946 1.000 0.613 CB 1.441 32 residues pruned to eliminate duplicates Z: 16 28.584 2.050 0.679 0.889 1.000 0.800 CA 1.543 16 residues pruned to eliminate duplicates Z: 42 51.100 2.123 0.756 0.930 0.976 0.585 CA 1.535 42 residues pruned to eliminate duplicates Z: 40 42.058 2.085 0.616 0.920 0.974 0.872 CA 1.445 40 residues pruned to eliminate duplicates Z: 22 31.622 2.034 0.713 0.915 0.952 0.810 CA 1.469 22 residues pruned to eliminate duplicates Z: 41 42.745 2.090 0.577 0.944 0.975 0.800 CA 1.456 41 residues pruned to eliminate duplicates Z: 45 33.054 1.962 0.367 0.917 0.977 0.841 CA 1.341 45 residues pruned to eliminate duplicates Z: 41 51.085 2.143 0.648 0.954 1.000 0.825 CA 1.574 41 residues pruned to eliminate duplicates Z: 17 16.578 1.945 0.219 0.905 1.000 0.812 CB 1.243 17 residues pruned to eliminate duplicates Z: 17 14.117 1.939 0.221 0.914 1.000 0.875 CB 1.054 17 residues pruned to eliminate duplicates Z: 43 44.916 2.071 0.632 0.936 0.976 0.762 CA 1.463 42 residues pruned to eliminate duplicates Z: 43 60.339 2.089 1.012 0.951 0.976 0.500 CA 1.563 45 residues pruned to eliminate duplicates Z: 16 16.675 1.934 0.398 0.906 1.000 0.600 CB 1.132 16 residues pruned to eliminate duplicates Z: 16 28.928 2.125 0.548 0.903 1.000 0.867 CA 1.618 16 residues pruned to eliminate duplicates Z: 42 38.239 2.139 0.243 0.942 1.000 0.927 CA 1.556 42 residues pruned to eliminate duplicates Z: 42 30.788 2.047 0.184 0.941 1.000 0.976 CA 1.378 42 residues pruned to eliminate duplicates Z: 17 30.367 2.048 0.803 0.888 1.000 0.625 CB 1.480 17 residues pruned to eliminate duplicates Z: 43 37.310 2.050 0.513 0.904 0.952 0.714 CA 1.388 43 residues pruned to eliminate duplicates Z: 16 32.940 2.144 0.735 0.910 1.000 0.800 CB 1.621 16 residues pruned to eliminate duplicates Z: 13 17.947 2.005 0.424 0.916 1.000 0.833 CB 1.282 13 residues pruned to eliminate duplicates Z: 17 24.509 1.945 0.558 0.883 1.000 1.000 CA 1.462 16 residues pruned to eliminate duplicates Z: 44 38.452 2.058 0.470 0.940 0.977 0.953 CA 1.378 43 residues pruned to eliminate duplicates Z: 16 25.847 2.085 0.411 0.924 1.000 0.933 CB 1.592 16 residues pruned to eliminate duplicates Z: 42 62.194 2.133 1.022 0.965 1.000 0.439 CB 1.537 42 residues pruned to eliminate duplicates Z: 41 32.260 2.078 0.294 0.925 1.000 0.975 CA 1.331 41 residues pruned to eliminate duplicates Z: 78 59.910 2.071 0.663 0.845 0.987 0.753 CA 1.493 79 residues pruned to eliminate duplicates Z: 14 21.230 1.995 0.641 0.910 1.000 0.462 CB 1.275 15 residues pruned to eliminate duplicates Z: 39 37.674 2.158 0.282 0.967 1.000 0.974 CA 1.506 39 residues pruned to eliminate duplicates Z: 44 58.860 2.068 1.028 0.942 0.953 0.535 CA 1.556 44 residues pruned to eliminate duplicates Z: 17 17.444 1.991 0.255 0.861 0.875 0.875 CB 1.466 17 residues pruned to eliminate duplicates Z: 17 17.784 1.974 0.319 0.906 1.000 0.750 CB 1.215 17 residues pruned to eliminate duplicates Z: 39 50.425 2.157 0.786 0.943 0.974 0.737 CA 1.512 39 residues pruned to eliminate duplicates Z: 16 17.582 2.077 0.016 0.900 1.000 0.933 CA 1.536 16 residues pruned to eliminate duplicates Z: 17 18.831 1.953 0.550 0.929 0.938 0.688 CB 1.161 17 residues pruned to eliminate duplicates Z: 17 13.673 1.933 0.088 0.881 1.000 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 46 45.037 2.099 0.573 0.872 0.956 0.844 CB 1.551 46 residues pruned to eliminate duplicates Z: 43 45.134 2.088 0.652 0.925 0.976 0.810 CA 1.451 43 residues pruned to eliminate duplicates Z: 17 17.307 1.935 0.429 0.908 1.000 0.875 CB 1.111 17 residues pruned to eliminate duplicates Z: 42 49.630 2.095 0.764 0.927 0.951 0.439 CA 1.545 42 residues pruned to eliminate duplicates Z: 16 30.137 2.140 0.615 0.936 1.000 1.000 CB 1.568 16 residues pruned to eliminate duplicates Z: 32 39.699 2.101 0.573 0.945 1.000 0.742 CA 1.494 32 residues pruned to eliminate duplicates Z: 16 29.643 2.067 0.684 0.915 1.000 0.800 CB 1.554 16 residues pruned to eliminate duplicates Z: 42 41.266 2.027 0.618 0.908 0.976 0.805 CA 1.431 42 residues pruned to eliminate duplicates Z: 16 25.150 2.103 0.332 0.888 1.000 0.933 CB 1.671 16 residues pruned to eliminate duplicates Z: 17 18.107 1.921 0.399 0.874 1.000 0.688 CA 1.226 16 residues pruned to eliminate duplicates Z: 43 44.915 2.110 0.555 0.932 1.000 0.905 CA 1.475 43 residues pruned to eliminate duplicates Z: 18 16.169 1.882 0.300 0.899 1.000 0.706 CB 1.146 18 residues pruned to eliminate duplicates Z: 43 33.686 2.062 0.301 0.946 1.000 0.952 CA 1.340 43 residues pruned to eliminate duplicates Z: 42 30.811 2.079 0.223 0.942 0.976 0.951 CA 1.345 42 residues pruned to eliminate duplicates Z: 17 22.433 1.982 0.379 0.893 1.000 0.938 CA 1.474 17 residues pruned to eliminate duplicates Z: 17 14.069 1.916 0.129 0.912 0.938 0.812 CB 1.229 17 residues pruned to eliminate duplicates Z: 40 57.837 2.118 0.932 0.949 1.000 0.641 CB 1.563 40 residues pruned to eliminate duplicates Z: 34 24.899 1.874 0.357 0.832 0.939 0.758 CB 1.362 34 residues pruned to eliminate duplicates Z: 14 17.052 1.968 0.372 0.927 1.000 0.923 CB 1.227 14 residues pruned to eliminate duplicates Z: 44 51.108 2.041 0.907 0.921 0.907 0.535 CB 1.554 44 residues pruned to eliminate duplicates Z: 6 3.088 1.587 0.463 0.487 0.600 0.400 CB 1.005 Z: 39 45.331 2.102 0.663 0.925 0.947 0.658 CB 1.559 39 residues pruned to eliminate duplicates Z: 43 51.205 2.079 0.863 0.944 0.929 0.524 CB 1.522 43 residues pruned to eliminate duplicates Z: 21 23.039 1.829 0.729 0.894 0.900 0.300 CB 1.299 21 residues pruned to eliminate duplicates Z: 17 29.355 2.012 0.772 0.895 1.000 0.750 CB 1.476 17 residues pruned to eliminate duplicates Z: 14 19.747 1.969 0.657 0.916 1.000 0.615 CB 1.186 14 residues pruned to eliminate duplicates Z: 34 39.641 2.065 0.588 0.940 1.000 0.697 CA 1.462 34 residues pruned to eliminate duplicates Z: 17 20.854 1.867 0.412 0.908 1.000 0.812 CA 1.405 17 residues pruned to eliminate duplicates Z: 14 16.646 1.979 0.396 0.901 1.000 0.462 CB 1.193 14 residues pruned to eliminate duplicates Z: 34 48.772 2.010 1.145 0.943 0.970 0.273 CB 1.407 34 residues pruned to eliminate duplicates Z: 26 32.768 2.137 0.412 0.938 1.000 0.920 CA 1.510 32 residues pruned to eliminate duplicates Z: 38 31.627 2.059 0.288 0.900 1.000 0.865 CA 1.400 38 residues pruned to eliminate duplicates Z: 13 13.339 1.818 0.453 0.898 0.917 0.500 CB 1.138 13 residues pruned to eliminate duplicates Z: 42 50.487 2.136 0.720 0.936 0.951 0.610 CB 1.572 42 residues pruned to eliminate duplicates Z: 43 45.904 1.987 0.962 0.927 0.905 0.381 CB 1.407 43 residues pruned to eliminate duplicates Z: 43 35.355 2.030 0.440 0.931 0.976 0.857 CA 1.336 43 residues pruned to eliminate duplicates Z: 17 17.516 1.946 0.269 0.900 1.000 0.750 CB 1.266 17 residues pruned to eliminate duplicates Z: 19 18.314 1.766 0.697 0.767 0.778 0.389 CA 1.462 19 residues pruned to eliminate duplicates Z: 39 50.437 2.117 0.753 0.953 0.974 0.711 CB 1.558 39 residues pruned to eliminate duplicates Z: 15 16.378 1.897 0.351 0.887 1.000 0.786 CA 1.231 15 residues pruned to eliminate duplicates Z: 18 16.408 1.871 0.420 0.905 1.000 0.706 CB 1.066 18 residues pruned to eliminate duplicates Z: 17 15.340 1.876 0.446 0.851 0.875 0.750 CB 1.196 15 residues pruned to eliminate duplicates Z: 41 51.566 2.083 1.067 0.958 0.950 0.375 CB 1.367 41 residues pruned to eliminate duplicates Z: 27 25.672 1.960 0.794 0.665 0.923 0.654 CB 1.332 27 residues pruned to eliminate duplicates Z: 18 18.268 1.869 0.386 0.914 1.000 0.588 CB 1.210 18 residues pruned to eliminate duplicates Z: 43 38.586 2.037 0.533 0.869 0.976 0.786 CA 1.427 43 residues pruned to eliminate duplicates Z: 6 2.436 1.204 0.023 0.769 0.800 0.400 CB 0.871 Z: 42 38.383 2.121 0.317 0.936 1.000 0.878 CA 1.495 42 residues pruned to eliminate duplicates Z: 42 56.759 2.101 1.042 0.957 0.976 0.463 CB 1.454 42 residues pruned to eliminate duplicates Z: 18 12.273 1.845 0.103 0.902 0.941 0.824 CB 1.109 18 residues pruned to eliminate duplicates Z: 15 16.703 1.957 0.633 0.880 0.857 0.429 CB 1.181 15 residues pruned to eliminate duplicates Z: 25 44.127 2.147 0.918 0.940 0.917 0.208 CB 1.656 25 residues pruned to eliminate duplicates Z: 43 38.712 2.071 0.376 0.947 0.976 0.881 CA 1.485 43 residues pruned to eliminate duplicates 8 1.799 1.338 0.428 0.645 0.857 0.429 CB 0.363 ? Using tripeptides from previous cycle as seeds Z: 16 22.991 2.025 0.486 0.898 0.933 0.667 CB 1.512 16 residues pruned to eliminate duplicates Z: 46 35.779 2.062 0.552 0.771 0.956 0.756 CB 1.373 46 residues pruned to eliminate duplicates Z: 77 55.316 2.109 0.491 0.827 1.000 0.816 CA 1.520 77 residues pruned to eliminate duplicates Z: 36 32.009 2.003 0.620 0.773 1.000 0.743 CB 1.310 36 residues pruned to eliminate duplicates Z: 77 58.883 2.121 0.561 0.839 1.000 0.803 CA 1.524 77 residues pruned to eliminate duplicates Z: 76 58.487 2.117 0.566 0.845 1.000 0.773 CA 1.515 76 residues pruned to eliminate duplicates Z: 78 55.418 2.092 0.523 0.827 0.987 0.831 CA 1.513 78 residues pruned to eliminate duplicates Z: 34 32.857 2.026 0.636 0.781 1.000 0.667 CB 1.347 34 residues pruned to eliminate duplicates Z: 34 32.086 2.028 0.687 0.804 0.939 0.606 CB 1.333 34 residues pruned to eliminate duplicates Z: 79 53.481 2.047 0.584 0.814 0.962 0.731 CB 1.478 79 residues pruned to eliminate duplicates Z: 36 30.549 1.984 0.652 0.773 0.971 0.600 CB 1.273 36 residues pruned to eliminate duplicates Z: 77 56.594 2.106 0.561 0.840 0.987 0.737 CB 1.494 77 residues pruned to eliminate duplicates Z: 78 56.969 2.082 0.633 0.824 0.961 0.753 CA 1.501 78 residues pruned to eliminate duplicates Z: 32 34.674 2.069 0.702 0.799 1.000 0.710 CB 1.362 32 residues pruned to eliminate duplicates Z: 79 56.357 2.065 0.573 0.822 1.000 0.782 CB 1.486 79 residues pruned to eliminate duplicates Z: 18 14.746 1.901 0.155 0.843 1.000 0.824 CB 1.214 18 residues pruned to eliminate duplicates Z: 78 57.435 2.080 0.585 0.836 1.000 0.805 CA 1.486 78 residues pruned to eliminate duplicates Z: 77 55.171 2.107 0.533 0.846 0.974 0.803 CA 1.494 77 residues pruned to eliminate duplicates Z: 77 56.668 2.104 0.576 0.832 0.987 0.855 CA 1.491 77 residues pruned to eliminate duplicates Z: 34 33.377 2.036 0.648 0.811 0.970 0.697 CB 1.362 34 residues pruned to eliminate duplicates Z: 79 55.558 2.077 0.521 0.830 1.000 0.821 CA 1.497 79 residues pruned to eliminate duplicates Z: 77 59.811 2.119 0.611 0.841 1.000 0.803 CA 1.499 77 residues pruned to eliminate duplicates Z: 79 54.741 2.079 0.603 0.809 0.962 0.718 CB 1.478 79 residues pruned to eliminate duplicates Z: 77 55.338 2.111 0.553 0.833 0.987 0.776 CA 1.472 77 residues pruned to eliminate duplicates Z: 76 57.144 2.117 0.533 0.844 1.000 0.853 CA 1.512 76 residues pruned to eliminate duplicates Z: 78 58.830 2.087 0.664 0.819 0.974 0.753 CB 1.502 78 residues pruned to eliminate duplicates Z: 79 56.363 2.077 0.581 0.825 1.000 0.756 CA 1.467 79 residues pruned to eliminate duplicates Z: 83 50.423 2.021 0.564 0.765 0.951 0.659 CB 1.464 83 residues pruned to eliminate duplicates Z: 80 56.683 2.055 0.619 0.814 0.987 0.747 CA 1.477 80 residues pruned to eliminate duplicates Z: 53 45.405 2.059 0.494 0.880 1.000 0.788 CA 1.482 53 residues pruned to eliminate duplicates Z: 47 38.278 2.015 0.677 0.757 0.957 0.674 CB 1.390 47 residues pruned to eliminate duplicates Z: 79 55.395 2.058 0.588 0.830 0.974 0.782 CA 1.482 79 residues pruned to eliminate duplicates Z: 109 67.409 2.113 0.545 0.864 0.981 0.880 CA 1.485 120 residues pruned to eliminate duplicates Z: 63 43.260 2.015 0.356 0.867 1.000 0.887 CA 1.471 63 residues pruned to eliminate duplicates Z: 45 44.935 2.115 0.622 0.876 0.977 0.909 CA 1.469 45 residues pruned to eliminate duplicates Z: 45 41.161 2.097 0.471 0.848 0.977 0.841 CA 1.527 45 residues pruned to eliminate duplicates Z: 79 58.474 2.068 0.641 0.820 1.000 0.744 CA 1.477 79 residues pruned to eliminate duplicates Z: 45 47.237 2.138 0.645 0.899 0.932 0.818 CA 1.553 45 residues pruned to eliminate duplicates Z: 43 45.601 2.147 0.562 0.931 1.000 0.929 CA 1.467 43 residues pruned to eliminate duplicates Z: 45 37.550 2.104 0.358 0.884 1.000 0.841 CA 1.432 45 residues pruned to eliminate duplicates Z: 77 62.643 2.113 0.662 0.849 1.000 0.816 CA 1.516 77 residues pruned to eliminate duplicates Z: 42 38.748 2.107 0.465 0.934 0.951 0.878 CA 1.437 42 residues pruned to eliminate duplicates Z: 44 39.392 2.106 0.426 0.891 1.000 0.837 CA 1.439 44 residues pruned to eliminate duplicates Z: 47 46.270 2.083 0.698 0.858 0.935 0.804 CA 1.520 47 residues pruned to eliminate duplicates Z: 77 60.042 2.090 0.632 0.846 1.000 0.789 CA 1.501 77 residues pruned to eliminate duplicates Z: 45 48.452 2.099 0.671 0.893 0.977 0.795 CA 1.530 45 residues pruned to eliminate duplicates Z: 42 50.854 2.173 0.736 0.907 0.976 0.805 CA 1.534 42 residues pruned to eliminate duplicates Z: 42 51.066 2.177 0.749 0.904 0.976 0.732 CA 1.528 42 residues pruned to eliminate duplicates Z: 79 53.156 2.023 0.688 0.750 0.974 0.654 CA 1.447 79 residues pruned to eliminate duplicates Z: 50 42.857 2.044 0.609 0.803 0.959 0.633 CB 1.490 50 residues pruned to eliminate duplicates Z: 77 59.277 2.083 0.751 0.821 0.947 0.645 CB 1.489 77 residues pruned to eliminate duplicates Z: 42 54.285 2.177 0.740 0.909 1.000 0.683 CA 1.589 42 residues pruned to eliminate duplicates Z: 42 54.491 2.155 0.777 0.908 1.000 0.659 CA 1.579 42 residues pruned to eliminate duplicates Z: 44 55.873 2.110 0.941 0.889 0.977 0.558 CA 1.534 44 residues pruned to eliminate duplicates Z: 43 56.120 2.135 0.784 0.931 1.000 0.667 CA 1.589 43 residues pruned to eliminate duplicates Z: 45 53.584 2.088 0.843 0.881 1.000 0.500 CA 1.520 45 residues pruned to eliminate duplicates Z: 45 56.144 2.099 0.802 0.903 1.000 0.682 CB 1.596 45 residues pruned to eliminate duplicates Z: 45 55.850 2.112 0.890 0.877 0.977 0.523 CA 1.568 45 residues pruned to eliminate duplicates Z: 79 62.606 2.066 0.841 0.831 0.962 0.667 CB 1.457 79 residues pruned to eliminate duplicates Z: 43 52.562 2.098 0.806 0.945 0.952 0.667 CA 1.555 43 residues pruned to eliminate duplicates Z: 77 69.638 2.133 0.834 0.860 0.974 0.645 CA 1.542 77 residues pruned to eliminate duplicates Z: 44 59.084 2.094 0.962 0.882 1.000 0.512 CB 1.587 44 residues pruned to eliminate duplicates Z: 40 56.470 2.100 0.984 0.907 0.974 0.590 CB 1.584 40 residues pruned to eliminate duplicates Z: 79 64.523 2.066 0.832 0.833 1.000 0.577 CB 1.448 79 residues pruned to eliminate duplicates Z: 74 71.344 2.154 0.748 0.901 1.000 0.712 CA 1.583 74 residues pruned to eliminate duplicates Z: 78 63.665 2.077 0.902 0.820 0.961 0.558 CB 1.447 80 residues pruned to eliminate duplicates Z: 39 60.366 2.108 1.006 0.957 0.974 0.553 CA 1.632 39 residues pruned to eliminate duplicates Z: 44 61.037 2.137 1.007 0.889 1.000 0.488 CA 1.561 44 residues pruned to eliminate duplicates Z: 45 61.321 2.113 1.026 0.892 1.000 0.545 CA 1.552 45 residues pruned to eliminate duplicates Z: 76 66.337 2.080 0.906 0.856 0.973 0.507 CB 1.464 76 residues pruned to eliminate duplicates Z: 44 57.927 2.058 1.053 0.918 0.953 0.535 CA 1.546 44 residues pruned to eliminate duplicates Z: 44 59.530 2.151 0.975 0.877 0.953 0.581 CA 1.628 44 residues pruned to eliminate duplicates Z: 45 56.221 2.103 1.000 0.864 0.932 0.477 CB 1.586 45 residues pruned to eliminate duplicates Z: 76 66.070 2.101 0.898 0.840 0.960 0.507 CB 1.486 75 residues pruned to eliminate duplicates Z: 36 57.983 2.161 1.026 0.940 0.943 0.486 CA 1.649 36 residues pruned to eliminate duplicates Z: 75 78.969 2.168 0.938 0.898 0.973 0.689 CA 1.607 75 residues pruned to eliminate duplicates Z: 77 72.401 2.119 0.856 0.872 0.974 0.553 CA 1.581 77 residues pruned to eliminate duplicates Z: 76 71.657 2.135 0.820 0.885 0.973 0.653 CA 1.579 76 residues pruned to eliminate duplicates Z: 41 42.968 2.126 0.613 0.819 0.975 0.750 CA 1.540 41 residues pruned to eliminate duplicates Z: 49 52.575 2.097 0.688 0.904 1.000 0.792 CA 1.527 49 residues pruned to eliminate duplicates Z: 45 49.333 2.134 0.632 0.886 1.000 0.727 CA 1.541 45 residues pruned to eliminate duplicates Z: 66 50.161 2.049 0.718 0.786 0.954 0.600 CB 1.441 66 residues pruned to eliminate duplicates Z: 82 55.827 2.041 0.750 0.772 0.951 0.494 CB 1.436 82 residues pruned to eliminate duplicates Z: 78 63.256 2.097 0.711 0.852 1.000 0.610 CB 1.486 94 residues pruned to eliminate duplicates Z: 45 52.266 2.118 0.714 0.894 0.977 0.795 CA 1.593 45 residues pruned to eliminate duplicates Z: 79 60.816 2.075 0.677 0.844 0.974 0.705 CA 1.511 96 residues pruned to eliminate duplicates Z: 31 40.004 2.102 0.787 0.889 0.933 0.733 CB 1.500 31 residues pruned to eliminate duplicates Z: 46 50.716 2.106 0.647 0.899 0.978 0.778 CB 1.594 46 residues pruned to eliminate duplicates Z: 33 40.010 2.010 0.839 0.880 1.000 0.656 CB 1.386 33 residues pruned to eliminate duplicates Z: 49 55.358 2.110 0.765 0.910 0.979 0.708 CB 1.553 49 residues pruned to eliminate duplicates Z: 77 57.672 2.095 0.757 0.834 0.921 0.658 CB 1.463 77 residues pruned to eliminate duplicates Z: 44 57.842 2.128 0.881 0.923 0.977 0.628 CB 1.585 44 residues pruned to eliminate duplicates Z: 78 62.420 2.095 0.770 0.856 0.961 0.649 CB 1.473 78 residues pruned to eliminate duplicates Z: 47 50.929 2.065 0.859 0.864 0.957 0.674 CB 1.499 47 residues pruned to eliminate duplicates Z: 80 67.804 2.055 0.940 0.857 0.987 0.633 CB 1.428 80 residues pruned to eliminate duplicates Z: 86 60.284 2.055 0.781 0.794 0.953 0.612 CB 1.450 86 residues pruned to eliminate duplicates Z: 78 70.154 2.068 0.966 0.866 0.987 0.519 CB 1.459 78 residues pruned to eliminate duplicates Z: 23 34.679 2.022 0.917 0.828 0.955 0.636 CA 1.505 23 residues pruned to eliminate duplicates Z: 79 67.849 2.066 0.924 0.862 0.962 0.551 CB 1.476 79 residues pruned to eliminate duplicates Z: 17 25.964 2.069 0.759 0.820 1.000 0.625 CA 1.350 17 residues pruned to eliminate duplicates Z: 78 65.388 2.092 0.909 0.836 0.961 0.506 CB 1.453 78 residues pruned to eliminate duplicates Z: 77 72.324 2.103 0.975 0.873 0.987 0.368 CB 1.475 77 residues pruned to eliminate duplicates Z: 44 61.681 2.119 1.087 0.924 0.977 0.488 CB 1.529 44 residues pruned to eliminate duplicates Z: 80 65.126 2.070 0.956 0.834 0.962 0.544 CB 1.409 80 residues pruned to eliminate duplicates Z: 45 60.409 2.115 1.059 0.901 0.977 0.432 CB 1.527 45 residues pruned to eliminate duplicates Z: 16 25.941 2.107 0.839 0.842 0.867 0.333 CA 1.486 16 residues pruned to eliminate duplicates Z: 46 58.143 2.093 1.061 0.903 0.956 0.533 CB 1.498 46 residues pruned to eliminate duplicates Z: 39 29.561 1.964 0.546 0.732 0.921 0.658 CB 1.392 Z: 17 31.950 2.087 0.731 0.908 1.000 0.688 CB 1.569 18 residues pruned to eliminate duplicates Z: 16 34.322 2.166 0.794 0.916 1.000 0.800 CB 1.611 16 residues pruned to eliminate duplicates Z: 16 30.770 2.150 0.645 0.897 1.000 0.733 CB 1.607 16 residues pruned to eliminate duplicates Z: 17 32.654 2.079 0.967 0.888 1.000 0.750 CB 1.438 17 residues pruned to eliminate duplicates Z: 17 28.768 2.080 0.792 0.898 1.000 0.750 CB 1.380 17 residues pruned to eliminate duplicates Z: 75 56.318 2.105 0.589 0.824 0.959 0.730 CA 1.540 113 residues pruned to eliminate duplicates Z: 78 57.000 2.066 0.666 0.801 0.961 0.675 CA 1.509 78 residues pruned to eliminate duplicates Z: 36 31.426 2.013 0.611 0.734 0.943 0.543 CB 1.408 Z: 16 35.722 2.154 0.964 0.904 1.000 0.667 CB 1.553 17 residues pruned to eliminate duplicates Z: 16 36.921 2.172 1.032 0.882 1.000 0.667 CB 1.563 16 residues pruned to eliminate duplicates Z: 77 51.704 2.048 0.595 0.814 0.934 0.658 CB 1.480 112 residues pruned to eliminate duplicates Z: 36 32.544 2.021 0.654 0.742 0.943 0.571 CB 1.406 Z: 17 28.558 2.029 0.814 0.898 0.938 0.625 CB 1.481 17 residues pruned to eliminate duplicates Z: 16 37.057 2.162 1.107 0.897 1.000 0.600 CB 1.503 17 residues pruned to eliminate duplicates Z: 34 29.715 2.025 0.547 0.779 0.970 0.515 CB 1.332 34 residues pruned to eliminate duplicates Z: 108 70.966 2.114 0.691 0.830 0.963 0.776 CA 1.500 143 residues pruned to eliminate duplicates Z: 35 34.213 2.059 0.676 0.762 0.971 0.559 CB 1.389 Z: 15 15.217 1.961 0.289 0.894 0.929 0.714 CB 1.244 15 residues pruned to eliminate duplicates Z: 36 31.493 2.012 0.616 0.746 0.943 0.657 CB 1.393 36 residues pruned to eliminate duplicates Z: 36 31.645 2.013 0.721 0.733 0.886 0.714 CB 1.414 36 residues pruned to eliminate duplicates Z: 74 62.130 2.123 0.688 0.845 1.000 0.767 CA 1.508 109 residues pruned to eliminate duplicates Z: 36 32.558 2.013 0.666 0.737 0.943 0.429 CB 1.407 Z: 15 18.423 1.981 0.510 0.878 0.929 0.714 CB 1.286 15 residues pruned to eliminate duplicates Z: 36 30.695 2.010 0.626 0.734 0.914 0.486 CB 1.407 36 residues pruned to eliminate duplicates Z: 38 30.378 1.991 0.722 0.717 0.865 0.378 CB 1.383 38 residues pruned to eliminate duplicates Z: 15 18.038 1.996 0.478 0.916 0.929 0.714 CB 1.244 15 residues pruned to eliminate duplicates Z: 33 37.819 2.112 0.761 0.813 0.969 0.500 CB 1.413 36 residues pruned to eliminate duplicates Z: 15 18.356 1.986 0.404 0.864 1.000 0.500 CB 1.289 15 residues pruned to eliminate duplicates Z: 13 20.032 2.011 0.515 0.938 1.000 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 35 33.568 2.060 0.646 0.764 0.971 0.647 CB 1.384 35 residues pruned to eliminate duplicates Z: 36 32.754 1.996 0.773 0.743 0.914 0.486 CB 1.376 36 residues pruned to eliminate duplicates Z: 48 34.569 1.986 0.639 0.748 0.936 0.681 CB 1.327 34 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 108 B: 46 CC for partial structure against native data = 50.75 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.380, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.424, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.490, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.491, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.496, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.499, Connect. = 0.782 for dens.mod. cycle 6 = 0.300, Contrast = 0.502, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.505, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.508, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.509, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 944 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 60.693 2.224 1.043 0.967 0.947 0.632 CB 1.560 B: 16 39.878 2.193 1.056 0.894 1.000 0.867 CB 1.638 C: 42 39.090 2.098 0.427 0.943 0.976 0.780 CA 1.448 D: 24 40.676 2.146 0.936 0.919 0.957 0.565 CB 1.503 23 residues pruned to eliminate duplicates E: 42 64.438 2.191 0.984 0.956 1.000 0.561 CB 1.590 40 residues pruned to eliminate duplicates F: 16 33.546 2.175 0.723 0.908 1.000 0.800 CB 1.641 16 residues pruned to eliminate duplicates G: 37 53.553 2.066 1.046 0.935 0.972 0.444 CA 1.514 40 residues pruned to eliminate duplicates H: 15 31.162 2.192 0.694 0.939 0.929 0.571 CA 1.679 15 residues pruned to eliminate duplicates I: 44 44.851 2.055 0.695 0.950 0.977 0.767 CA 1.387 42 residues pruned to eliminate duplicates J: 43 48.774 2.147 0.580 0.945 1.000 0.738 CA 1.536 43 residues pruned to eliminate duplicates K: 16 36.989 2.205 0.841 0.911 1.000 0.800 CA 1.667 16 residues pruned to eliminate duplicates L: 43 54.279 2.095 0.848 0.943 0.976 0.738 CA 1.535 43 residues pruned to eliminate duplicates M: 41 60.037 2.212 0.937 0.960 0.950 0.550 CB 1.597 41 residues pruned to eliminate duplicates N: 42 53.061 2.157 0.667 0.950 1.000 0.634 CA 1.589 42 residues pruned to eliminate duplicates O: 44 40.316 2.108 0.421 0.923 0.977 0.767 CA 1.477 44 residues pruned to eliminate duplicates P: 42 59.216 2.094 1.036 0.925 0.951 0.439 CB 1.600 40 residues pruned to eliminate duplicates Q: 17 28.050 1.998 0.744 0.913 1.000 0.812 CB 1.424 R: 42 67.059 2.186 1.078 0.962 1.000 0.390 CB 1.578 41 residues pruned to eliminate duplicates S: 41 56.854 2.169 0.852 0.952 0.975 0.650 CA 1.581 41 residues pruned to eliminate duplicates T: 34 47.361 2.178 0.685 0.954 0.970 0.848 CA 1.593 34 residues pruned to eliminate duplicates U: 17 31.350 2.116 0.859 0.863 1.000 0.750 CB 1.461 17 residues pruned to eliminate duplicates V: 18 28.417 1.905 0.724 0.926 1.000 0.824 CB 1.471 17 residues pruned to eliminate duplicates W: 42 64.687 2.190 1.033 0.958 0.976 0.683 CB 1.596 43 residues pruned to eliminate duplicates X: 36 56.460 2.161 0.905 0.966 1.000 0.514 CA 1.581 36 residues pruned to eliminate duplicates Y: 41 60.397 2.195 0.968 0.955 0.950 0.575 CB 1.598 41 residues pruned to eliminate duplicates Z: 44 43.126 2.102 0.438 0.929 1.000 0.884 CA 1.522 42 residues pruned to eliminate duplicates Z: 43 36.205 2.039 0.449 0.915 0.976 0.833 CA 1.369 43 residues pruned to eliminate duplicates Z: 41 45.832 2.217 0.459 0.953 0.975 0.925 CA 1.582 41 residues pruned to eliminate duplicates Z: 16 30.073 2.093 0.830 0.921 0.867 0.800 CA 1.646 16 residues pruned to eliminate duplicates Z: 31 44.799 2.196 0.678 0.960 0.967 0.667 CB 1.574 31 residues pruned to eliminate duplicates Z: 40 39.243 2.150 0.423 0.948 0.974 0.872 CA 1.457 40 residues pruned to eliminate duplicates Z: 44 42.292 2.074 0.530 0.932 0.977 0.953 CA 1.453 44 residues pruned to eliminate duplicates Z: 42 53.271 2.197 0.619 0.958 1.000 0.805 CA 1.605 44 residues pruned to eliminate duplicates Z: 43 50.016 2.074 0.744 0.927 0.976 0.571 CA 1.531 43 residues pruned to eliminate duplicates Z: 23 43.231 2.108 1.011 0.954 1.000 0.318 CA 1.495 23 residues pruned to eliminate duplicates Z: 40 42.760 2.141 0.491 0.958 0.974 0.795 CA 1.510 40 residues pruned to eliminate duplicates Z: 42 39.978 2.107 0.448 0.957 0.976 0.951 CA 1.440 42 residues pruned to eliminate duplicates Z: 16 27.721 2.038 0.697 0.909 1.000 0.800 CB 1.469 16 residues pruned to eliminate duplicates Z: 17 25.734 1.959 0.593 0.909 1.000 0.750 CB 1.464 17 residues pruned to eliminate duplicates Z: 40 45.707 2.105 0.623 0.953 0.949 0.744 CA 1.554 40 residues pruned to eliminate duplicates Z: 27 50.040 2.208 0.920 0.958 1.000 0.731 CB 1.587 27 residues pruned to eliminate duplicates Z: 43 62.181 2.140 0.991 0.954 0.976 0.595 CB 1.587 43 residues pruned to eliminate duplicates Z: 43 41.555 2.050 0.568 0.920 0.976 0.714 CA 1.439 43 residues pruned to eliminate duplicates Z: 42 43.812 2.069 0.698 0.910 0.951 0.659 CA 1.452 42 residues pruned to eliminate duplicates Z: 11 16.991 2.113 0.397 0.922 0.900 0.900 CB 1.422 11 residues pruned to eliminate duplicates Z: 43 59.328 2.081 0.969 0.943 0.976 0.595 CB 1.585 43 residues pruned to eliminate duplicates Z: 45 43.461 2.035 0.621 0.932 0.977 0.750 CA 1.419 45 residues pruned to eliminate duplicates Z: 16 23.213 2.026 0.498 0.898 0.933 0.733 CB 1.513 16 residues pruned to eliminate duplicates Z: 42 56.515 2.112 1.001 0.918 0.951 0.415 CA 1.548 42 residues pruned to eliminate duplicates Z: 17 30.091 2.117 0.828 0.915 1.000 0.688 CB 1.374 17 residues pruned to eliminate duplicates Z: 44 42.247 2.011 0.612 0.931 0.977 0.744 CA 1.422 44 residues pruned to eliminate duplicates Z: 30 37.303 2.057 0.623 0.936 1.000 0.655 CA 1.444 30 residues pruned to eliminate duplicates Z: 45 33.056 1.995 0.392 0.917 0.955 0.909 CA 1.327 44 residues pruned to eliminate duplicates Z: 15 27.733 2.100 0.785 0.904 0.929 0.714 CB 1.517 15 residues pruned to eliminate duplicates Z: 39 59.811 2.101 1.011 0.952 1.000 0.421 CB 1.582 45 residues pruned to eliminate duplicates Z: 16 29.960 2.196 0.583 0.866 1.000 0.733 CB 1.629 16 residues pruned to eliminate duplicates Z: 27 41.773 2.199 0.630 0.951 1.000 0.885 CB 1.575 27 residues pruned to eliminate duplicates Z: 16 33.563 2.058 1.014 0.915 1.000 0.933 CB 1.478 18 residues pruned to eliminate duplicates Z: 26 38.555 2.167 0.628 0.911 1.000 0.800 CB 1.550 26 residues pruned to eliminate duplicates Z: 42 46.820 2.163 0.559 0.954 0.976 0.829 CA 1.528 42 residues pruned to eliminate duplicates Z: 41 37.519 2.181 0.287 0.955 0.975 0.950 CA 1.489 41 residues pruned to eliminate duplicates Z: 43 43.969 2.046 0.796 0.926 0.881 0.643 CA 1.469 39 residues pruned to eliminate duplicates Z: 17 26.143 2.184 0.410 0.941 0.938 0.688 CA 1.571 17 residues pruned to eliminate duplicates Z: 43 45.281 2.115 0.567 0.936 0.976 0.786 CA 1.503 43 residues pruned to eliminate duplicates Z: 16 13.131 1.899 0.505 0.844 0.867 0.667 CB 1.018 Z: 17 17.289 1.929 0.407 0.907 0.938 0.812 CB 1.207 Z: 16 23.570 2.056 0.383 0.904 1.000 0.867 CB 1.525 15 residues pruned to eliminate duplicates Z: 42 53.044 2.189 0.626 0.958 0.976 0.732 CA 1.636 42 residues pruned to eliminate duplicates Z: 43 49.122 2.131 0.620 0.942 0.952 0.595 CA 1.598 43 residues pruned to eliminate duplicates Z: 34 43.609 2.043 0.780 0.944 0.970 0.485 CA 1.490 34 residues pruned to eliminate duplicates Z: 41 50.722 2.154 0.763 0.946 0.975 0.700 CA 1.498 41 residues pruned to eliminate duplicates Z: 16 14.573 1.976 0.330 0.854 0.867 0.800 CB 1.220 16 residues pruned to eliminate duplicates Z: 28 34.715 2.094 0.535 0.923 0.963 0.889 CB 1.517 28 residues pruned to eliminate duplicates Z: 18 15.862 1.861 0.535 0.902 0.941 0.765 CB 1.020 17 residues pruned to eliminate duplicates Z: 19 16.246 1.871 0.458 0.855 0.944 0.722 CB 1.097 19 residues pruned to eliminate duplicates Z: 17 29.381 2.111 0.895 0.878 0.938 0.750 CB 1.421 17 residues pruned to eliminate duplicates Z: 28 32.266 2.096 0.470 0.915 0.963 0.852 CA 1.479 28 residues pruned to eliminate duplicates Z: 42 33.456 2.091 0.290 0.929 0.976 0.683 CA 1.389 42 residues pruned to eliminate duplicates Z: 43 40.378 2.031 0.612 0.911 0.976 0.738 CA 1.382 43 residues pruned to eliminate duplicates Z: 17 29.224 2.067 0.561 0.904 1.000 0.812 CA 1.613 17 residues pruned to eliminate duplicates Z: 42 62.274 2.149 0.924 0.963 1.000 0.512 CB 1.608 42 residues pruned to eliminate duplicates Z: 42 38.884 2.077 0.473 0.956 0.976 0.805 CA 1.397 42 residues pruned to eliminate duplicates Z: 42 48.281 2.112 0.652 0.946 1.000 0.707 CA 1.495 42 residues pruned to eliminate duplicates Z: 44 40.724 2.027 0.552 0.929 0.977 0.791 CA 1.414 43 residues pruned to eliminate duplicates Z: 28 32.977 2.085 0.525 0.927 0.963 0.889 CA 1.452 26 residues pruned to eliminate duplicates Z: 43 59.841 2.079 1.056 0.942 0.952 0.571 CA 1.573 44 residues pruned to eliminate duplicates Z: 41 43.341 2.125 0.627 0.941 0.975 0.850 CA 1.411 41 residues pruned to eliminate duplicates Z: 30 40.815 2.122 0.769 0.922 0.966 0.621 CA 1.471 30 residues pruned to eliminate duplicates Z: 42 57.406 2.099 0.975 0.942 0.976 0.512 CA 1.537 42 residues pruned to eliminate duplicates Z: 42 37.285 2.085 0.367 0.940 0.976 0.854 CA 1.454 42 residues pruned to eliminate duplicates Z: 16 31.476 2.166 0.599 0.889 1.000 0.933 CA 1.689 16 residues pruned to eliminate duplicates Z: 41 44.001 2.176 0.478 0.957 0.950 0.875 CA 1.563 41 residues pruned to eliminate duplicates Z: 41 61.341 2.129 1.062 0.940 0.975 0.400 CB 1.573 41 residues pruned to eliminate duplicates Z: 17 27.629 2.004 0.569 0.927 1.000 0.938 CB 1.539 17 residues pruned to eliminate duplicates Z: 16 26.627 2.175 0.498 0.873 0.933 0.800 CB 1.647 16 residues pruned to eliminate duplicates Z: 43 45.928 2.071 0.734 0.899 0.976 0.524 CA 1.446 43 residues pruned to eliminate duplicates Z: 41 42.539 2.192 0.394 0.938 0.975 0.875 CA 1.571 41 residues pruned to eliminate duplicates Z: 16 30.817 2.198 0.531 0.911 1.000 0.933 CA 1.676 16 residues pruned to eliminate duplicates Z: 18 20.254 1.889 0.524 0.912 1.000 0.647 CB 1.208 17 residues pruned to eliminate duplicates Z: 15 19.376 2.042 0.273 0.887 1.000 0.714 CA 1.436 15 residues pruned to eliminate duplicates Z: 27 37.043 2.176 0.510 0.932 1.000 0.808 CB 1.544 27 residues pruned to eliminate duplicates Z: 14 15.091 1.960 0.442 0.912 0.923 0.692 CB 1.137 16 residues pruned to eliminate duplicates Z: 14 21.126 1.993 0.681 0.937 1.000 0.692 CB 1.217 14 residues pruned to eliminate duplicates Z: 43 42.442 2.053 0.597 0.934 0.976 0.738 CA 1.427 43 residues pruned to eliminate duplicates Z: 15 30.595 2.021 0.927 0.932 1.000 0.714 CB 1.467 15 residues pruned to eliminate duplicates Z: 42 53.987 2.166 0.686 0.957 0.976 0.732 CB 1.624 42 residues pruned to eliminate duplicates Z: 13 17.183 2.059 0.335 0.933 1.000 0.667 CB 1.260 13 residues pruned to eliminate duplicates Z: 14 17.103 1.991 0.502 0.879 1.000 0.692 CB 1.150 14 residues pruned to eliminate duplicates Z: 40 46.646 2.035 0.652 0.939 1.000 0.641 CA 1.544 40 residues pruned to eliminate duplicates Z: 32 36.627 2.148 0.450 0.943 1.000 0.935 CA 1.464 33 residues pruned to eliminate duplicates Z: 16 12.548 1.911 0.229 0.851 0.867 0.733 CB 1.178 16 residues pruned to eliminate duplicates Z: 17 28.323 1.989 0.793 0.914 1.000 0.750 CB 1.404 17 residues pruned to eliminate duplicates Z: 21 16.504 1.813 0.496 0.766 0.900 0.700 CB 1.195 21 residues pruned to eliminate duplicates Z: 40 56.423 2.097 0.982 0.938 0.974 0.462 CB 1.552 40 residues pruned to eliminate duplicates Z: 16 21.603 2.022 0.305 0.900 1.000 0.867 CB 1.511 16 residues pruned to eliminate duplicates Z: 27 28.313 2.161 0.222 0.937 1.000 0.923 CA 1.462 27 residues pruned to eliminate duplicates Z: 41 42.577 2.132 0.540 0.935 0.975 0.700 CA 1.466 41 residues pruned to eliminate duplicates Z: 41 58.509 2.184 0.928 0.953 0.975 0.400 CB 1.552 41 residues pruned to eliminate duplicates Z: 47 36.311 2.030 0.726 0.736 0.935 0.609 CB 1.323 43 residues pruned to eliminate duplicates Z: 43 36.764 2.057 0.467 0.915 0.976 0.881 CA 1.361 43 residues pruned to eliminate duplicates Z: 43 43.774 2.086 0.613 0.940 0.976 0.857 CA 1.428 42 residues pruned to eliminate duplicates Z: 16 28.152 2.166 0.456 0.904 1.000 1.000 CA 1.641 16 residues pruned to eliminate duplicates Z: 42 41.849 2.090 0.579 0.927 0.976 0.683 CA 1.422 42 residues pruned to eliminate duplicates Z: 14 16.381 1.963 0.365 0.918 1.000 0.846 CB 1.195 14 residues pruned to eliminate duplicates Z: 29 25.484 1.960 0.463 0.813 0.964 0.750 CB 1.327 32 residues pruned to eliminate duplicates Z: 14 15.633 1.958 0.386 0.904 1.000 0.846 CB 1.138 14 residues pruned to eliminate duplicates Z: 11 17.578 1.956 0.647 0.934 1.000 0.800 CB 1.204 11 residues pruned to eliminate duplicates Z: 39 34.963 2.006 0.760 0.774 0.947 0.658 CB 1.331 39 residues pruned to eliminate duplicates Z: 42 45.295 2.085 0.597 0.928 0.976 0.732 CA 1.524 42 residues pruned to eliminate duplicates Z: 15 13.392 1.934 0.669 0.870 0.786 0.429 CB 1.030 15 residues pruned to eliminate duplicates Z: 42 56.947 2.099 1.036 0.940 0.951 0.341 CA 1.519 42 residues pruned to eliminate duplicates Z: 16 37.880 2.176 0.974 0.900 1.000 0.800 CB 1.626 16 residues pruned to eliminate duplicates Z: 16 20.715 1.962 0.335 0.906 1.000 0.867 CA 1.451 16 residues pruned to eliminate duplicates Z: 41 37.887 2.148 0.271 0.939 1.000 0.875 CA 1.525 41 residues pruned to eliminate duplicates Z: 43 40.120 2.075 0.581 0.929 0.976 0.881 CA 1.353 43 residues pruned to eliminate duplicates Z: 17 20.743 1.953 0.223 0.929 1.000 1.000 CA 1.518 16 residues pruned to eliminate duplicates Z: 27 33.862 2.094 0.558 0.900 0.962 0.808 CA 1.512 27 residues pruned to eliminate duplicates Z: 43 41.620 2.069 0.584 0.941 0.976 0.762 CA 1.393 44 residues pruned to eliminate duplicates Z: 14 13.131 1.950 0.177 0.929 1.000 0.692 CB 1.111 14 residues pruned to eliminate duplicates Z: 44 27.796 2.002 0.209 0.920 0.977 0.907 CA 1.262 44 residues pruned to eliminate duplicates Z: 47 42.030 2.061 0.563 0.853 0.978 0.804 CA 1.454 47 residues pruned to eliminate duplicates Z: 17 25.692 1.992 0.472 0.938 1.000 1.000 CA 1.523 17 residues pruned to eliminate duplicates Z: 18 14.762 1.844 0.225 0.907 1.000 0.882 CB 1.126 18 residues pruned to eliminate duplicates Z: 16 24.229 1.997 0.419 0.890 1.000 0.800 CB 1.588 16 residues pruned to eliminate duplicates Z: 43 32.723 2.057 0.309 0.913 1.000 0.857 CA 1.328 43 residues pruned to eliminate duplicates Z: 14 19.101 2.057 0.428 0.923 1.000 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 42 48.974 2.133 0.698 0.948 0.951 0.732 CA 1.533 42 residues pruned to eliminate duplicates Z: 14 16.881 1.960 0.382 0.926 1.000 1.000 CB 1.212 14 residues pruned to eliminate duplicates Z: 17 38.579 2.103 1.070 0.928 1.000 0.562 CB 1.551 17 residues pruned to eliminate duplicates Z: 15 18.543 1.960 0.559 0.918 1.000 0.571 CB 1.143 15 residues pruned to eliminate duplicates Z: 44 32.295 2.016 0.367 0.922 0.977 0.930 CA 1.287 44 residues pruned to eliminate duplicates Z: 17 18.750 1.932 0.228 0.908 1.000 0.938 CA 1.403 17 residues pruned to eliminate duplicates Z: 14 20.231 1.967 0.750 0.916 1.000 0.692 CB 1.151 14 residues pruned to eliminate duplicates Z: 10 3.599 1.622 0.357 0.303 0.667 0.222 CB 1.017 10 residues pruned to eliminate duplicates Z: 16 35.490 2.169 0.855 0.878 1.000 0.933 CB 1.653 16 residues pruned to eliminate duplicates Z: 18 15.052 1.852 0.311 0.901 1.000 0.882 CB 1.073 18 residues pruned to eliminate duplicates Z: 43 50.072 2.063 0.799 0.931 0.976 0.762 CA 1.490 42 residues pruned to eliminate duplicates Z: 11 13.625 1.896 0.549 0.704 0.900 0.700 CA 1.353 11 residues pruned to eliminate duplicates Z: 12 15.733 1.973 0.419 0.885 0.909 0.455 CB 1.346 12 residues pruned to eliminate duplicates Z: 15 13.184 1.881 0.463 0.879 0.929 0.571 CB 1.000 15 residues pruned to eliminate duplicates Z: 15 14.977 1.849 0.351 0.920 1.000 0.786 CA 1.128 15 residues pruned to eliminate duplicates Z: 18 24.084 1.904 0.547 0.883 1.000 0.941 CB 1.434 18 residues pruned to eliminate duplicates Z: 42 38.533 2.147 0.419 0.931 0.951 0.829 CA 1.451 42 residues pruned to eliminate duplicates Z: 17 28.738 1.946 1.003 0.900 1.000 0.438 CB 1.316 17 residues pruned to eliminate duplicates Z: 17 19.127 1.952 0.137 0.929 1.000 1.000 CB 1.508 17 residues pruned to eliminate duplicates Z: 34 34.073 2.099 0.373 0.941 1.000 0.939 CA 1.428 34 residues pruned to eliminate duplicates Z: 13 19.224 1.968 0.741 0.903 1.000 0.750 CB 1.154 13 residues pruned to eliminate duplicates Z: 44 56.863 2.009 1.008 0.939 0.977 0.535 CB 1.529 44 residues pruned to eliminate duplicates Z: 39 65.047 2.173 1.101 0.962 0.974 0.447 CB 1.624 39 residues pruned to eliminate duplicates Z: 15 17.372 1.893 0.618 0.874 1.000 0.429 CB 1.103 15 residues pruned to eliminate duplicates Z: 6 2.072 1.333 0.263 0.309 0.800 0.600 N 0.851 Z: 55 33.802 1.956 0.679 0.720 0.870 0.593 CB 1.319 55 residues pruned to eliminate duplicates Z: 42 59.157 2.080 1.076 0.947 0.951 0.488 CB 1.554 42 residues pruned to eliminate duplicates Z: 24 36.674 2.024 0.936 0.919 0.957 0.522 CB 1.438 24 residues pruned to eliminate duplicates Z: 18 12.687 1.774 0.473 0.817 0.882 0.647 CB 1.014 18 residues pruned to eliminate duplicates Z: 33 29.498 1.970 0.660 0.742 0.938 0.719 CB 1.369 34 residues pruned to eliminate duplicates Z: 38 61.157 2.107 1.121 0.942 0.973 0.459 CB 1.603 39 residues pruned to eliminate duplicates 6 1.766 1.490 -0.007 0.545 0.800 0.800 CB 0.638 ? Using tripeptides from previous cycle as seeds Z: 41 27.311 1.927 0.618 0.667 0.900 0.600 CB 1.319 33 residues pruned to eliminate duplicates Z: 15 30.575 2.073 0.860 0.905 1.000 0.500 CB 1.508 15 residues pruned to eliminate duplicates Z: 37 28.679 1.943 0.615 0.722 0.944 0.611 CB 1.320 41 residues pruned to eliminate duplicates Z: 15 28.015 2.030 1.009 0.918 0.929 0.357 CB 1.394 15 residues pruned to eliminate duplicates Z: 36 33.760 1.974 0.640 0.751 1.000 0.600 CB 1.408 37 residues pruned to eliminate duplicates Z: 15 30.525 2.067 0.936 0.901 1.000 0.500 CB 1.455 15 residues pruned to eliminate duplicates Z: 78 56.673 2.068 0.586 0.839 1.000 0.766 CA 1.471 80 residues pruned to eliminate duplicates Z: 17 30.627 2.017 0.962 0.921 0.938 0.750 CB 1.452 17 residues pruned to eliminate duplicates Z: 34 35.659 2.019 0.783 0.779 0.970 0.727 CB 1.391 34 residues pruned to eliminate duplicates Z: 31 36.261 2.094 0.725 0.809 1.000 0.800 CB 1.400 31 residues pruned to eliminate duplicates Z: 78 58.426 2.081 0.652 0.814 0.987 0.740 CA 1.494 78 residues pruned to eliminate duplicates Z: 30 35.774 2.076 0.831 0.830 0.966 0.655 CB 1.361 30 residues pruned to eliminate duplicates Z: 78 59.614 2.067 0.694 0.827 1.000 0.766 CA 1.462 78 residues pruned to eliminate duplicates Z: 76 60.703 2.099 0.718 0.845 0.960 0.787 CA 1.505 76 residues pruned to eliminate duplicates Z: 33 36.094 2.051 0.730 0.789 1.000 0.688 CB 1.395 33 residues pruned to eliminate duplicates Z: 32 35.617 2.064 0.659 0.817 1.000 0.710 CB 1.418 32 residues pruned to eliminate duplicates Z: 33 35.621 2.046 0.713 0.784 1.000 0.688 CB 1.399 33 residues pruned to eliminate duplicates Z: 36 30.971 1.972 0.697 0.749 0.914 0.571 CB 1.370 36 residues pruned to eliminate duplicates Z: 33 35.274 2.054 0.647 0.794 1.000 0.625 CB 1.424 33 residues pruned to eliminate duplicates Z: 33 36.000 2.045 0.730 0.802 0.938 0.656 CB 1.473 33 residues pruned to eliminate duplicates Z: 33 36.013 2.035 0.728 0.755 1.000 0.812 CB 1.442 33 residues pruned to eliminate duplicates Z: 32 31.805 2.067 0.501 0.805 1.000 0.871 CB 1.411 32 residues pruned to eliminate duplicates Z: 35 34.838 1.985 0.695 0.811 1.000 0.735 CB 1.354 35 residues pruned to eliminate duplicates Z: 19 17.311 1.902 0.337 0.851 0.944 0.667 CB 1.258 19 residues pruned to eliminate duplicates Z: 33 34.587 2.052 0.647 0.792 1.000 0.750 CB 1.400 33 residues pruned to eliminate duplicates Z: 79 57.056 2.061 0.589 0.831 1.000 0.808 CA 1.482 79 residues pruned to eliminate duplicates Z: 77 56.972 2.095 0.564 0.830 1.000 0.816 CA 1.499 77 residues pruned to eliminate duplicates Z: 77 55.767 2.091 0.571 0.836 0.987 0.789 CA 1.477 77 residues pruned to eliminate duplicates Z: 78 60.309 2.079 0.684 0.835 1.000 0.740 CA 1.471 77 residues pruned to eliminate duplicates Z: 18 21.513 1.868 0.693 0.886 1.000 0.765 CB 1.190 18 residues pruned to eliminate duplicates Z: 97 65.221 2.100 0.664 0.826 0.969 0.812 CA 1.482 141 residues pruned to eliminate duplicates Z: 42 37.816 2.086 0.487 0.896 1.000 0.756 CA 1.364 42 residues pruned to eliminate duplicates Z: 78 55.297 2.063 0.615 0.818 0.987 0.766 CA 1.453 78 residues pruned to eliminate duplicates Z: 43 42.719 2.071 0.595 0.936 1.000 0.857 CA 1.390 43 residues pruned to eliminate duplicates Z: 46 42.845 2.074 0.634 0.867 0.978 0.689 CA 1.410 46 residues pruned to eliminate duplicates Z: 42 44.998 2.160 0.579 0.913 0.976 0.805 CA 1.496 42 residues pruned to eliminate duplicates Z: 77 57.692 2.076 0.669 0.831 0.961 0.750 CA 1.494 77 residues pruned to eliminate duplicates Z: 45 41.083 2.040 0.555 0.895 1.000 0.818 CA 1.400 45 residues pruned to eliminate duplicates Z: 47 43.088 2.052 0.637 0.851 0.978 0.674 CA 1.430 47 residues pruned to eliminate duplicates Z: 40 45.991 2.142 0.665 0.892 0.974 0.692 CA 1.523 40 residues pruned to eliminate duplicates Z: 78 63.204 2.066 0.783 0.821 0.987 0.662 CB 1.499 78 residues pruned to eliminate duplicates Z: 77 59.912 2.117 0.625 0.873 0.987 0.776 CA 1.475 77 residues pruned to eliminate duplicates Z: 42 53.985 2.174 0.778 0.930 1.000 0.756 CA 1.525 42 residues pruned to eliminate duplicates Z: 44 51.889 2.119 0.814 0.897 0.953 0.674 CA 1.545 44 residues pruned to eliminate duplicates Z: 44 51.225 2.117 0.789 0.912 0.953 0.698 CA 1.532 44 residues pruned to eliminate duplicates Z: 44 51.953 2.130 0.757 0.902 0.977 0.721 CA 1.546 44 residues pruned to eliminate duplicates Z: 45 52.440 2.077 0.831 0.880 0.977 0.636 CA 1.542 45 residues pruned to eliminate duplicates Z: 43 50.446 2.123 0.747 0.902 1.000 0.738 CA 1.498 43 residues pruned to eliminate duplicates Z: 77 56.135 2.053 0.673 0.829 0.961 0.605 CB 1.468 77 residues pruned to eliminate duplicates Z: 44 51.905 2.113 0.809 0.890 0.977 0.651 CA 1.525 44 residues pruned to eliminate duplicates Z: 45 52.192 2.083 0.783 0.892 1.000 0.659 CA 1.522 45 residues pruned to eliminate duplicates Z: 44 54.996 2.112 0.875 0.900 0.953 0.488 CA 1.586 44 residues pruned to eliminate duplicates Z: 44 53.583 2.114 0.837 0.902 1.000 0.605 CA 1.500 44 residues pruned to eliminate duplicates Z: 44 56.038 2.121 0.873 0.916 0.977 0.488 CA 1.556 44 residues pruned to eliminate duplicates Z: 41 48.646 2.091 0.872 0.905 0.925 0.625 CA 1.512 41 residues pruned to eliminate duplicates Z: 40 53.317 2.082 0.926 0.920 0.974 0.538 CA 1.539 40 residues pruned to eliminate duplicates Z: 79 63.797 2.058 0.811 0.835 0.974 0.526 CB 1.490 79 residues pruned to eliminate duplicates Z: 46 54.039 2.065 0.945 0.887 0.956 0.578 CB 1.513 46 residues pruned to eliminate duplicates Z: 79 64.589 2.045 0.891 0.820 0.974 0.538 CB 1.471 79 residues pruned to eliminate duplicates Z: 42 62.666 2.155 1.000 0.928 1.000 0.537 CA 1.590 42 residues pruned to eliminate duplicates Z: 43 59.743 2.150 0.903 0.913 1.000 0.500 CA 1.595 43 residues pruned to eliminate duplicates Z: 43 58.819 2.105 0.999 0.913 1.000 0.405 CA 1.527 43 residues pruned to eliminate duplicates Z: 45 53.371 2.074 0.906 0.883 0.955 0.432 CA 1.543 45 residues pruned to eliminate duplicates Z: 76 67.947 2.102 0.917 0.831 0.960 0.547 CB 1.524 76 residues pruned to eliminate duplicates Z: 43 63.072 2.157 0.971 0.925 1.000 0.452 CA 1.606 43 residues pruned to eliminate duplicates Z: 42 59.492 2.155 0.972 0.923 0.976 0.439 CA 1.574 42 residues pruned to eliminate duplicates Z: 78 61.309 2.055 0.873 0.811 0.948 0.519 CB 1.461 78 residues pruned to eliminate duplicates Z: 42 62.890 2.163 0.975 0.930 1.000 0.439 CA 1.607 42 residues pruned to eliminate duplicates Z: 49 50.626 2.050 0.900 0.823 0.938 0.417 CA 1.513 49 residues pruned to eliminate duplicates Z: 43 60.649 2.156 0.945 0.909 1.000 0.595 CA 1.584 43 residues pruned to eliminate duplicates Z: 40 60.908 2.109 1.091 0.910 1.000 0.462 CA 1.568 40 residues pruned to eliminate duplicates Z: 41 58.985 2.095 1.031 0.905 1.000 0.625 CA 1.560 41 residues pruned to eliminate duplicates Z: 73 73.830 2.128 0.943 0.873 0.986 0.611 CA 1.555 73 residues pruned to eliminate duplicates Z: 95 78.486 2.092 0.974 0.817 0.979 0.574 CB 1.521 95 residues pruned to eliminate duplicates Z: 62 61.593 2.135 0.913 0.846 0.967 0.590 CA 1.484 62 residues pruned to eliminate duplicates Z: 19 30.723 2.184 0.850 0.836 1.000 0.944 CA 1.342 19 residues pruned to eliminate duplicates Z: 44 33.889 1.978 0.490 0.770 0.977 0.698 CA 1.413 44 residues pruned to eliminate duplicates Z: 43 49.927 2.184 0.592 0.935 1.000 0.810 CA 1.544 43 residues pruned to eliminate duplicates Z: 77 63.003 2.147 0.716 0.844 0.974 0.632 CB 1.499 77 residues pruned to eliminate duplicates Z: 35 40.496 2.068 0.745 0.804 1.000 0.765 CA 1.476 35 residues pruned to eliminate duplicates Z: 77 61.749 2.125 0.679 0.837 0.974 0.724 CB 1.525 77 residues pruned to eliminate duplicates Z: 44 53.422 2.184 0.716 0.924 0.977 0.860 CA 1.564 44 residues pruned to eliminate duplicates Z: 68 50.863 2.058 0.856 0.777 0.940 0.582 CB 1.354 68 residues pruned to eliminate duplicates Z: 40 46.009 2.104 0.787 0.788 1.000 0.692 CA 1.520 40 residues pruned to eliminate duplicates Z: 78 64.130 2.114 0.723 0.846 0.974 0.831 CB 1.530 78 residues pruned to eliminate duplicates Z: 53 48.834 2.053 0.815 0.779 0.942 0.712 CB 1.508 53 residues pruned to eliminate duplicates Z: 32 43.361 2.117 0.835 0.829 0.968 0.710 CB 1.559 32 residues pruned to eliminate duplicates Z: 48 48.897 2.086 0.757 0.866 0.957 0.723 CA 1.488 48 residues pruned to eliminate duplicates Z: 46 47.658 2.137 0.588 0.878 0.956 0.800 CA 1.590 46 residues pruned to eliminate duplicates Z: 77 66.546 2.129 0.822 0.845 0.987 0.724 CB 1.482 77 residues pruned to eliminate duplicates Z: 47 56.972 2.127 0.813 0.899 0.978 0.717 CB 1.592 47 residues pruned to eliminate duplicates Z: 79 71.747 2.118 0.968 0.856 0.987 0.692 CB 1.457 79 residues pruned to eliminate duplicates Z: 78 64.567 2.115 0.908 0.820 0.961 0.610 CB 1.437 78 residues pruned to eliminate duplicates Z: 79 68.239 2.103 0.863 0.867 0.974 0.667 CB 1.481 79 residues pruned to eliminate duplicates Z: 77 67.644 2.122 0.912 0.847 0.961 0.539 CB 1.478 77 residues pruned to eliminate duplicates Z: 77 71.268 2.120 0.914 0.880 1.000 0.605 CB 1.460 77 residues pruned to eliminate duplicates Z: 43 65.185 2.164 1.030 0.942 1.000 0.381 CB 1.587 43 residues pruned to eliminate duplicates Z: 43 66.555 2.171 1.076 0.917 1.000 0.524 CB 1.608 43 residues pruned to eliminate duplicates Z: 77 69.031 2.111 0.958 0.843 0.974 0.553 CB 1.465 77 residues pruned to eliminate duplicates Z: 43 68.863 2.196 1.072 0.939 1.000 0.500 CB 1.622 44 residues pruned to eliminate duplicates Z: 42 65.320 2.174 1.065 0.963 1.000 0.512 CB 1.553 41 residues pruned to eliminate duplicates Z: 44 64.634 2.118 1.091 0.942 0.977 0.535 CB 1.580 44 residues pruned to eliminate duplicates Z: 79 64.810 2.106 0.927 0.835 0.949 0.487 CB 1.428 79 residues pruned to eliminate duplicates Z: 43 63.559 2.163 0.978 0.956 0.976 0.667 CA 1.613 43 residues pruned to eliminate duplicates Z: 37 28.797 2.019 0.552 0.703 0.944 0.611 CB 1.347 Z: 16 31.378 2.178 0.644 0.881 1.000 0.600 CB 1.639 17 residues pruned to eliminate duplicates Z: 16 38.953 2.200 1.001 0.912 1.000 0.733 CB 1.619 16 residues pruned to eliminate duplicates Z: 16 28.204 2.186 0.733 0.826 0.933 0.467 CB 1.553 16 residues pruned to eliminate duplicates Z: 35 27.616 2.066 0.531 0.743 0.882 0.588 CB 1.366 35 residues pruned to eliminate duplicates Z: 36 27.094 2.045 0.575 0.739 0.886 0.571 CB 1.296 36 residues pruned to eliminate duplicates Z: 36 30.027 2.025 0.703 0.744 0.914 0.571 CB 1.294 37 residues pruned to eliminate duplicates Z: 16 37.008 2.191 0.878 0.901 1.000 0.733 CB 1.656 16 residues pruned to eliminate duplicates Z: 33 34.702 2.104 0.702 0.786 0.969 0.656 CB 1.375 36 residues pruned to eliminate duplicates Z: 16 28.880 2.136 0.768 0.933 0.933 0.800 CB 1.477 16 residues pruned to eliminate duplicates Z: 77 60.461 2.155 0.613 0.843 0.974 0.684 CB 1.526 109 residues pruned to eliminate duplicates Z: 34 34.303 2.074 0.729 0.787 0.939 0.667 CB 1.377 Z: 16 41.467 2.210 1.122 0.891 1.000 0.800 CB 1.641 17 residues pruned to eliminate duplicates Z: 17 35.440 2.140 1.047 0.879 1.000 0.688 CB 1.466 17 residues pruned to eliminate duplicates Z: 48 37.621 2.068 0.629 0.760 0.936 0.617 CB 1.381 34 residues pruned to eliminate duplicates Z: 32 36.228 2.084 0.720 0.820 1.000 0.677 CB 1.375 32 residues pruned to eliminate duplicates Z: 78 58.913 2.141 0.615 0.845 0.948 0.792 CB 1.523 125 residues pruned to eliminate duplicates Z: 37 31.550 2.014 0.672 0.710 0.917 0.667 CB 1.408 Z: 16 16.290 1.946 0.554 0.850 0.867 0.600 CB 1.189 16 residues pruned to eliminate duplicates Z: 74 60.843 2.112 0.713 0.828 0.959 0.699 CB 1.545 111 residues pruned to eliminate duplicates Z: 76 57.160 2.072 0.655 0.823 0.973 0.707 CB 1.494 76 residues pruned to eliminate duplicates Z: 38 31.558 2.030 0.769 0.709 0.919 0.595 CB 1.301 Z: 77 53.819 2.072 0.671 0.810 0.934 0.724 CB 1.457 115 residues pruned to eliminate duplicates Z: 36 32.182 2.040 0.791 0.729 0.914 0.486 CB 1.325 Z: 14 18.779 2.001 0.530 0.917 1.000 0.846 CB 1.201 17 residues pruned to eliminate duplicates Z: 15 18.472 1.990 0.482 0.915 1.000 0.786 CB 1.183 15 residues pruned to eliminate duplicates Z: 16 19.890 1.974 0.564 0.914 1.000 0.933 CB 1.177 15 residues pruned to eliminate duplicates Z: 16 15.119 1.931 0.507 0.864 0.867 0.867 CB 1.135 16 residues pruned to eliminate duplicates Z: 36 33.879 2.034 0.843 0.732 0.943 0.371 CB 1.315 36 residues pruned to eliminate duplicates Z: 36 30.281 2.039 0.781 0.748 0.886 0.457 CB 1.275 36 residues pruned to eliminate duplicates Z: 67 48.276 2.112 0.662 0.764 0.924 0.621 CB 1.449 101 residues pruned to eliminate duplicates Z: 37 33.045 2.028 0.735 0.714 0.972 0.528 CB 1.326 Z: 44 44.677 2.188 0.492 0.910 0.977 0.860 CA 1.515 44 residues pruned to eliminate duplicates Z: 43 42.931 2.172 0.406 0.918 1.000 0.952 CA 1.530 43 residues pruned to eliminate duplicates Z: 44 43.045 2.159 0.460 0.897 0.977 0.907 CA 1.525 44 residues pruned to eliminate duplicates Z: 31 35.240 2.162 0.637 0.841 0.967 0.867 CA 1.403 31 residues pruned to eliminate duplicates Z: 46 43.213 2.144 0.430 0.897 0.978 0.933 CA 1.537 46 residues pruned to eliminate duplicates Z: 77 59.413 2.116 0.619 0.838 0.974 0.763 CB 1.527 114 residues pruned to eliminate duplicates Z: 78 59.151 2.137 0.606 0.827 0.974 0.727 CB 1.519 78 residues pruned to eliminate duplicates Z: 64 51.748 2.082 0.750 0.787 0.952 0.667 CB 1.460 64 residues pruned to eliminate duplicates Z: 77 61.814 2.135 0.719 0.838 0.974 0.724 CB 1.483 77 residues pruned to eliminate duplicates Z: 49 40.072 2.040 0.684 0.781 0.979 0.604 CB 1.342 Z: 41 35.096 2.186 0.207 0.957 0.975 0.950 CA 1.481 90 residues pruned to eliminate duplicates Z: 45 43.469 2.152 0.520 0.890 0.977 0.886 CA 1.474 45 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 38.80 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.409, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.458, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.513, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.513, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.515, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.516, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.518, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.519, Connect. = 0.782 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.50 - 3.54 - 3.09 - 2.80 - 2.60 - 2.44 - 2.32 - 2.22 - 2.13 - 2.05 0.702 0.722 0.679 0.680 0.690 0.662 0.626 0.558 0.497 0.446 0.888 0.881 0.868 0.864 0.866 0.839 0.782 0.723 0.657 0.579 N 1116 1127 1117 1143 1098 1156 1075 1112 1138 1077 Estimated mean FOM = 0.627 Pseudo-free CC = 66.29 % Best trace (cycle 3 with CC 50.75%) was saved as ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 0.9 - FFTs and peak-searches 6.1 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 384.0 - Tripeptide search 3007.9 - Chain tracing 0.0 - NCS analysis 2.3 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:24:39 Total time: 3401.47 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 56.97 Used memory is bytes: 19035776