null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:01:59 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: ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.ins Phases from ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.phi Native data from ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.hkl Listing output to ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.lst Phases output to ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.phs Poly-Ala trace output to ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 2 Allowed origin shift code: 5 8224 Reflections read from file ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.phi 8224 Reflections read from file ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.hkl 8224 Unique data, highest resolution = 2.280 Angstroms Anisotropic scaling: intensities multiplied by -0.000059h^2 +0.000033k^2 +0.000184l^2 +0.000000kl +0.000000hl +0.000000hk 445 Reflections with d > 2.480 and 0 in range 2.480 > d > 2.280 added Density sharpening factor set to 0.33 Fourier grid = 128 x 128 x 36 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.783 = 0.300, Contrast = 0.374, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.437, Connect. = 0.650 for dens.mod. cycle 2 = 0.300, Contrast = 0.506, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.522, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.530, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.539, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.541, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.542, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.542, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 755 peaks > 0.5 sigma used to seed fragment search Space for about 199 unique residues taking solvent into account 165 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 21.938 1.882 0.771 0.825 0.905 0.619 CB 1.198 B: 37 33.282 1.856 0.870 0.868 0.889 0.639 CA 1.314 C: 23 16.629 1.852 0.466 0.752 0.818 0.636 CB 1.275 23 residues pruned to eliminate duplicates D: 29 31.724 1.881 0.883 0.937 0.964 0.571 CB 1.222 22 residues pruned to eliminate duplicates E: 37 31.185 1.818 0.596 0.919 1.000 0.667 CB 1.263 29 residues pruned to eliminate duplicates F: 18 17.766 1.728 0.468 0.904 1.000 0.941 CB 1.210 G: 30 34.966 1.803 1.163 0.897 1.000 0.759 CB 1.192 28 residues pruned to eliminate duplicates H: 35 43.779 1.902 1.147 0.903 1.000 0.471 CB 1.310 39 residues pruned to eliminate duplicates I: 25 32.846 1.883 1.101 0.936 1.000 0.583 CB 1.180 J: 36 37.171 1.857 0.936 0.885 0.971 0.600 CB 1.299 33 residues pruned to eliminate duplicates K: 35 38.729 1.929 0.867 0.911 0.971 0.794 CA 1.346 35 residues pruned to eliminate duplicates L: 27 32.460 1.857 1.152 0.905 0.962 0.654 CB 1.179 26 residues pruned to eliminate duplicates M: 35 36.751 1.874 0.943 0.923 0.971 0.529 CB 1.253 35 residues pruned to eliminate duplicates N: 33 35.815 1.936 0.784 0.932 1.000 0.906 CA 1.280 34 residues pruned to eliminate duplicates O: 26 31.776 1.848 0.982 0.912 0.960 0.680 CB 1.280 27 residues pruned to eliminate duplicates P: 34 25.607 1.761 0.659 0.819 1.000 0.667 CB 1.157 34 residues pruned to eliminate duplicates Q: 27 28.648 1.917 0.631 0.921 1.000 0.846 CA 1.264 27 residues pruned to eliminate duplicates R: 22 26.561 1.968 0.578 0.913 0.952 0.810 CB 1.387 22 residues pruned to eliminate duplicates S: 19 22.632 1.763 1.052 0.869 0.944 0.722 CB 1.140 18 residues pruned to eliminate duplicates T: 15 26.126 1.950 0.833 0.921 1.000 0.857 CA 1.374 15 residues pruned to eliminate duplicates U: 36 29.073 1.847 0.702 0.935 0.943 0.686 CB 1.156 36 residues pruned to eliminate duplicates V: 17 23.507 1.831 0.949 0.905 1.000 1.000 CB 1.173 19 residues pruned to eliminate duplicates W: 34 33.915 1.852 0.924 0.859 0.909 0.394 CB 1.342 34 residues pruned to eliminate duplicates X: 26 31.906 1.861 0.981 0.920 1.000 0.760 CB 1.220 26 residues pruned to eliminate duplicates Y: 17 17.205 1.766 0.610 0.842 1.000 0.812 CB 1.127 17 residues pruned to eliminate duplicates Z: 21 22.478 1.805 0.708 0.879 1.000 0.900 CA 1.183 21 residues pruned to eliminate duplicates Z: 8 5.426 1.512 0.447 0.422 0.857 0.429 C 1.186 Z: 19 24.265 1.902 0.676 0.903 0.944 0.556 CB 1.353 19 residues pruned to eliminate duplicates Z: 17 19.560 1.824 0.701 0.912 1.000 0.938 CB 1.116 17 residues pruned to eliminate duplicates Z: 16 18.788 1.740 0.695 0.905 0.933 0.933 CB 1.254 16 residues pruned to eliminate duplicates Z: 37 27.124 1.863 0.539 0.913 0.889 0.750 CB 1.255 37 residues pruned to eliminate duplicates Z: 27 29.962 1.851 0.611 0.924 1.000 0.885 CB 1.384 27 residues pruned to eliminate duplicates Z: 35 39.668 1.906 0.950 0.923 0.941 0.735 CA 1.367 35 residues pruned to eliminate duplicates Z: 26 27.060 1.832 0.846 0.900 0.960 0.720 CB 1.191 26 residues pruned to eliminate duplicates Z: 34 37.839 1.825 1.005 0.894 1.000 0.636 CB 1.291 35 residues pruned to eliminate duplicates Z: 37 31.088 1.844 0.784 0.924 1.000 0.611 CB 1.106 37 residues pruned to eliminate duplicates Z: 27 27.564 1.890 0.851 0.866 0.962 0.462 CB 1.176 27 residues pruned to eliminate duplicates Z: 34 24.469 1.753 0.562 0.863 0.939 0.636 CB 1.215 32 residues pruned to eliminate duplicates Z: 18 18.573 1.777 0.679 0.847 1.000 0.765 CA 1.121 18 residues pruned to eliminate duplicates Z: 28 33.631 1.864 1.055 0.873 0.963 0.741 CA 1.278 28 residues pruned to eliminate duplicates Z: 21 23.920 1.834 0.690 0.909 0.950 0.900 CA 1.289 21 residues pruned to eliminate duplicates Z: 14 12.304 1.574 0.916 0.821 0.846 0.615 CA 1.013 14 residues pruned to eliminate duplicates Z: 27 26.715 1.874 0.650 0.876 0.923 0.654 CB 1.334 27 residues pruned to eliminate duplicates Z: 25 29.750 1.865 0.750 0.923 1.000 0.875 CB 1.307 25 residues pruned to eliminate duplicates Z: 23 26.186 1.902 0.893 0.859 0.909 0.545 CB 1.255 23 residues pruned to eliminate duplicates Z: 6 6.270 1.632 0.253 0.716 1.000 0.600 CB 1.127 Z: 17 22.332 1.837 1.124 0.864 0.938 0.750 CB 1.119 17 residues pruned to eliminate duplicates Z: 26 26.278 1.835 0.743 0.898 0.960 0.880 CA 1.225 26 residues pruned to eliminate duplicates Z: 13 13.179 1.756 1.069 0.796 0.833 0.583 CB 0.970 13 residues pruned to eliminate duplicates Z: 37 37.053 1.864 0.977 0.914 0.944 0.750 CA 1.255 37 residues pruned to eliminate duplicates Z: 25 27.973 1.825 0.983 0.899 1.000 0.708 CA 1.127 25 residues pruned to eliminate duplicates Z: 33 28.289 1.864 0.417 0.903 0.938 0.750 CB 1.439 33 residues pruned to eliminate duplicates Z: 9 12.362 1.497 0.843 0.794 1.000 0.625 CA 1.224 9 residues pruned to eliminate duplicates Z: 38 31.763 1.843 0.595 0.893 0.946 0.784 CB 1.348 39 residues pruned to eliminate duplicates Z: 17 18.171 1.821 1.045 0.822 1.000 0.750 CB 0.923 17 residues pruned to eliminate duplicates Z: 26 25.411 1.808 0.908 0.888 0.960 0.560 CB 1.106 26 residues pruned to eliminate duplicates Z: 34 25.310 1.808 0.391 0.900 0.939 0.788 CA 1.332 34 residues pruned to eliminate duplicates Z: 27 24.410 1.878 0.577 0.884 1.000 0.654 CB 1.168 27 residues pruned to eliminate duplicates Z: 34 35.990 1.845 0.866 0.917 1.000 0.758 CA 1.284 34 residues pruned to eliminate duplicates Z: 37 33.726 1.849 0.559 0.926 1.000 0.861 CA 1.369 38 residues pruned to eliminate duplicates Z: 6 3.148 1.466 0.754 0.298 0.800 0.600 N 0.857 Z: 17 17.176 1.795 0.641 0.908 1.000 0.875 CA 1.036 17 residues pruned to eliminate duplicates Z: 19 18.784 1.786 0.741 0.792 0.944 0.833 CB 1.167 19 residues pruned to eliminate duplicates Z: 33 33.174 1.800 1.093 0.916 0.938 0.375 CB 1.172 33 residues pruned to eliminate duplicates Z: 28 18.993 1.751 0.514 0.857 0.889 0.667 CB 1.143 28 residues pruned to eliminate duplicates Z: 18 27.077 1.922 0.985 0.832 1.000 0.471 CB 1.292 18 residues pruned to eliminate duplicates Z: 9 10.188 1.480 0.682 0.854 0.875 0.375 C 1.222 9 residues pruned to eliminate duplicates Z: 6 2.930 1.505 0.670 0.316 0.800 0.400 N 0.799 Z: 21 21.254 1.749 0.799 0.848 0.900 0.400 CB 1.245 20 residues pruned to eliminate duplicates Z: 25 30.305 1.790 1.060 0.906 1.000 0.792 CA 1.193 25 residues pruned to eliminate duplicates Z: 26 22.423 1.833 0.578 0.885 1.000 0.840 CA 1.119 26 residues pruned to eliminate duplicates Z: 27 31.067 1.835 0.934 0.905 1.000 0.692 CB 1.222 26 residues pruned to eliminate duplicates Z: 37 46.744 1.871 1.273 0.949 0.944 0.500 CB 1.339 37 residues pruned to eliminate duplicates Z: 14 16.819 1.812 0.863 0.882 0.923 0.923 CA 1.083 14 residues pruned to eliminate duplicates Z: 20 16.852 1.748 0.779 0.771 0.947 0.684 CB 1.033 20 residues pruned to eliminate duplicates Z: 32 31.654 1.869 0.773 0.911 0.968 0.484 CB 1.257 32 residues pruned to eliminate duplicates Z: 35 39.153 1.833 0.994 0.939 0.971 0.676 CA 1.315 35 residues pruned to eliminate duplicates Z: 16 19.265 1.898 0.500 0.914 1.000 0.867 CA 1.236 16 residues pruned to eliminate duplicates Z: 22 15.433 1.762 0.592 0.619 0.905 0.571 CB 1.186 22 residues pruned to eliminate duplicates Z: 6 8.304 1.655 0.384 0.780 1.000 1.000 CA 1.266 6 residues pruned to eliminate duplicates Z: 25 17.142 1.701 0.510 0.878 0.917 0.667 CA 1.079 25 residues pruned to eliminate duplicates Z: 18 24.765 1.852 0.819 0.845 1.000 0.588 CB 1.326 18 residues pruned to eliminate duplicates Z: 38 27.743 1.803 0.688 0.909 0.946 0.703 CB 1.124 38 residues pruned to eliminate duplicates Z: 30 23.793 1.813 0.336 0.891 1.000 0.759 CB 1.311 29 residues pruned to eliminate duplicates Z: 27 29.833 1.900 0.656 0.890 1.000 0.846 CB 1.338 27 residues pruned to eliminate duplicates Z: 6 7.206 1.690 0.609 0.378 1.000 0.400 O 1.349 Z: 13 10.859 1.807 0.652 0.558 0.750 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 17 18.589 1.776 1.007 0.885 0.938 0.812 CB 1.004 17 residues pruned to eliminate duplicates Z: 31 23.483 1.813 0.719 0.774 1.000 0.767 CA 1.080 31 residues pruned to eliminate duplicates Z: 33 27.983 1.828 0.438 0.905 0.969 0.812 CA 1.383 33 residues pruned to eliminate duplicates Z: 7 7.031 1.566 0.272 0.699 1.000 0.333 CA 1.202 7 residues pruned to eliminate duplicates Z: 26 26.514 1.803 1.084 0.919 0.960 0.560 CB 1.036 26 residues pruned to eliminate duplicates Z: 35 42.000 1.865 0.945 0.929 1.000 0.618 CA 1.390 35 residues pruned to eliminate duplicates Z: 22 19.814 1.963 0.376 0.887 0.952 0.810 CB 1.212 22 residues pruned to eliminate duplicates Z: 7 4.517 1.648 0.159 0.391 1.000 0.667 CB 1.083 Z: 8 4.363 1.197 0.552 0.779 0.857 0.571 CA 0.810 Z: 37 36.004 1.827 0.957 0.914 0.944 0.639 CA 1.257 37 residues pruned to eliminate duplicates Z: 14 23.826 1.957 1.039 0.920 0.923 0.769 CB 1.263 14 residues pruned to eliminate duplicates Z: 6 5.684 1.537 0.204 0.717 1.000 0.600 CA 1.129 6 residues pruned to eliminate duplicates Z: 36 32.943 1.854 0.566 0.918 0.971 0.743 CB 1.392 36 residues pruned to eliminate duplicates Z: 12 17.538 1.757 0.847 0.876 1.000 0.727 CB 1.184 12 residues pruned to eliminate duplicates Z: 11 12.626 1.542 0.651 0.854 1.000 0.600 CA 1.158 11 residues pruned to eliminate duplicates Z: 19 18.662 1.752 0.914 0.810 1.000 0.889 CB 1.001 19 residues pruned to eliminate duplicates 7 1.561 1.383 0.072 0.324 0.500 0.333 CB 1.043 ? Z: 6 6.588 1.868 0.268 0.784 0.800 0.800 CA 1.211 Z: 19 21.899 1.803 0.784 0.865 0.944 0.667 CB 1.245 19 residues pruned to eliminate duplicates 6 1.088 1.771 0.169 0.706 1.000 0.600 CB 0.195 ? Z: 13 18.790 1.718 0.794 0.868 1.000 0.667 CA 1.286 13 residues pruned to eliminate duplicates Z: 37 37.417 1.803 1.103 0.924 0.944 0.556 CB 1.223 37 residues pruned to eliminate duplicates Z: 6 3.052 1.478 0.642 0.423 0.600 0.200 CB 1.016 Z: 6 3.152 1.560 0.218 0.317 0.800 0.400 N 1.136 Z: 38 28.651 1.798 0.606 0.865 0.919 0.595 CB 1.301 38 residues pruned to eliminate duplicates Z: 17 21.785 1.824 0.896 0.832 1.000 0.750 CB 1.182 17 residues pruned to eliminate duplicates Z: 15 14.040 1.641 0.631 0.889 0.857 0.429 CA 1.178 15 residues pruned to eliminate duplicates Z: 17 7.265 1.692 0.530 0.389 0.750 0.438 CB 1.052 17 residues pruned to eliminate duplicates Z: 7 2.690 1.657 0.852 0.579 0.833 0.833 CA 0.398 6 residues pruned to eliminate duplicates Z: 29 25.377 1.800 0.990 0.678 0.893 0.500 CB 1.274 29 residues pruned to eliminate duplicates Z: 22 9.541 1.633 0.761 0.529 0.810 0.524 CB 0.869 17 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 37 B: 38 C: 7 D: 18 E: 31 CC for partial structure against native data = 49.31 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.379, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.442, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.528, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.716 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.549, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 747 peaks > 0.5 sigma used to seed fragment search Space for about 199 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 46.925 1.946 0.957 0.929 1.000 0.711 CA 1.399 B: 28 37.343 1.976 0.769 0.928 1.000 0.704 CA 1.439 28 residues pruned to eliminate duplicates C: 27 41.379 2.075 0.877 0.929 1.000 0.500 CA 1.458 27 residues pruned to eliminate duplicates D: 38 54.111 2.003 1.082 0.949 1.000 0.784 CB 1.472 39 residues pruned to eliminate duplicates E: 9 6.980 1.795 0.279 0.555 1.000 0.500 CA 1.019 F: 38 38.532 1.925 0.681 0.936 0.973 0.730 CB 1.402 G: 18 25.230 1.938 0.862 0.846 0.941 0.765 CB 1.338 H: 26 40.987 2.096 0.759 0.942 1.000 0.800 CA 1.542 26 residues pruned to eliminate duplicates I: 33 39.407 1.955 0.903 0.932 1.000 0.688 CB 1.307 33 residues pruned to eliminate duplicates J: 18 31.757 2.045 0.879 0.934 0.941 0.588 CB 1.486 18 residues pruned to eliminate duplicates K: 6 6.195 1.947 0.017 0.820 0.800 0.800 CB 1.325 6 residues pruned to eliminate duplicates L: 24 31.668 2.093 0.640 0.915 1.000 0.783 CA 1.359 24 residues pruned to eliminate duplicates M: 37 36.098 1.939 0.732 0.915 0.944 0.556 CB 1.340 37 residues pruned to eliminate duplicates N: 28 33.560 1.970 0.776 0.937 0.963 0.593 CB 1.334 28 residues pruned to eliminate duplicates O: 26 31.819 1.945 0.966 0.895 0.920 0.720 CB 1.297 P: 18 24.916 1.950 0.728 0.865 1.000 0.882 CB 1.314 18 residues pruned to eliminate duplicates Q: 38 42.544 1.933 0.841 0.936 0.973 0.595 CB 1.407 38 residues pruned to eliminate duplicates R: 18 29.990 2.003 0.933 0.918 0.941 0.706 CA 1.407 18 residues pruned to eliminate duplicates S: 40 44.840 1.918 1.126 0.906 0.949 0.538 CB 1.320 40 residues pruned to eliminate duplicates T: 18 26.263 1.985 0.720 0.868 0.941 0.941 CB 1.449 18 residues pruned to eliminate duplicates U: 17 29.710 1.995 0.798 0.903 1.000 0.938 CB 1.476 18 residues pruned to eliminate duplicates V: 37 53.978 2.022 1.132 0.920 0.972 0.444 CA 1.512 37 residues pruned to eliminate duplicates W: 19 20.157 1.874 0.704 0.855 1.000 0.778 CB 1.098 19 residues pruned to eliminate duplicates X: 37 41.011 1.938 0.757 0.940 1.000 0.778 CB 1.394 37 residues pruned to eliminate duplicates Y: 19 23.998 1.854 0.748 0.864 1.000 0.889 CB 1.279 19 residues pruned to eliminate duplicates Z: 24 30.110 1.913 1.030 0.885 0.957 0.696 CB 1.220 24 residues pruned to eliminate duplicates Z: 38 37.565 1.980 0.674 0.947 1.000 0.919 CA 1.288 38 residues pruned to eliminate duplicates Z: 37 44.458 1.996 0.849 0.927 0.972 0.750 CB 1.448 37 residues pruned to eliminate duplicates Z: 17 32.511 2.006 1.050 0.913 1.000 0.812 CB 1.399 17 residues pruned to eliminate duplicates Z: 22 35.615 2.059 0.855 0.950 1.000 0.857 CA 1.403 22 residues pruned to eliminate duplicates Z: 18 24.775 1.919 0.717 0.802 1.000 0.765 CB 1.401 18 residues pruned to eliminate duplicates Z: 33 36.928 1.971 0.787 0.923 0.938 0.688 CB 1.390 33 residues pruned to eliminate duplicates Z: 25 37.445 1.995 0.983 0.940 0.958 0.792 CA 1.400 26 residues pruned to eliminate duplicates Z: 17 37.896 2.019 1.160 0.898 1.000 0.812 CB 1.554 17 residues pruned to eliminate duplicates Z: 38 36.972 1.948 0.559 0.933 1.000 0.811 CB 1.397 38 residues pruned to eliminate duplicates Z: 25 46.739 2.123 1.191 0.933 1.000 0.583 CB 1.431 25 residues pruned to eliminate duplicates Z: 36 29.795 1.965 0.479 0.898 0.971 0.857 CA 1.276 36 residues pruned to eliminate duplicates Z: 38 42.367 1.925 0.874 0.926 1.000 0.757 CB 1.354 38 residues pruned to eliminate duplicates Z: 26 26.889 1.917 0.686 0.899 0.920 0.920 CA 1.292 26 residues pruned to eliminate duplicates Z: 6 5.917 1.540 0.446 0.662 0.800 0.800 N 1.278 Z: 28 36.407 1.971 0.878 0.924 0.963 0.815 CA 1.381 28 residues pruned to eliminate duplicates Z: 35 42.795 1.962 0.831 0.931 1.000 0.735 CB 1.428 35 residues pruned to eliminate duplicates Z: 18 24.857 1.917 1.108 0.832 1.000 0.471 CB 1.120 18 residues pruned to eliminate duplicates Z: 28 32.618 1.855 0.963 0.904 0.963 0.741 CB 1.275 28 residues pruned to eliminate duplicates Z: 27 25.841 1.923 0.608 0.886 0.923 0.885 CA 1.281 26 residues pruned to eliminate duplicates Z: 38 42.874 1.977 0.869 0.928 1.000 0.784 CA 1.335 38 residues pruned to eliminate duplicates Z: 18 28.494 1.956 0.871 0.865 1.000 0.765 CB 1.384 18 residues pruned to eliminate duplicates Z: 18 28.218 1.925 1.218 0.858 1.000 0.647 CB 1.181 18 residues pruned to eliminate duplicates Z: 18 24.175 1.946 0.664 0.864 0.941 0.941 CA 1.410 18 residues pruned to eliminate duplicates Z: 8 8.220 1.749 0.265 0.715 0.857 0.714 CB 1.349 6 residues pruned to eliminate duplicates Z: 7 13.512 1.604 1.172 0.768 1.000 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 38 41.110 1.932 0.818 0.903 0.973 0.784 CB 1.409 38 residues pruned to eliminate duplicates Z: 38 49.924 2.001 1.010 0.952 1.000 0.757 CA 1.405 38 residues pruned to eliminate duplicates Z: 36 31.222 1.924 0.431 0.915 0.971 0.800 CB 1.394 36 residues pruned to eliminate duplicates Z: 37 41.544 1.932 0.800 0.948 1.000 0.667 CB 1.375 37 residues pruned to eliminate duplicates Z: 8 4.946 1.677 0.208 0.470 0.857 0.429 CB 1.110 8 residues pruned to eliminate duplicates Z: 38 34.668 1.924 0.564 0.925 1.000 0.784 CB 1.330 38 residues pruned to eliminate duplicates Z: 36 30.777 1.919 0.543 0.915 0.943 0.771 CB 1.316 36 residues pruned to eliminate duplicates Z: 39 52.288 1.957 1.016 0.940 1.000 0.737 CB 1.493 39 residues pruned to eliminate duplicates Z: 8 5.172 1.764 0.177 0.466 0.857 0.429 CB 1.138 8 residues pruned to eliminate duplicates Z: 35 36.558 1.933 0.664 0.902 1.000 0.735 CB 1.390 35 residues pruned to eliminate duplicates Z: 13 19.682 1.939 0.753 0.869 0.917 0.833 CA 1.332 13 residues pruned to eliminate duplicates Z: 18 31.895 1.927 1.121 0.904 1.000 0.824 CB 1.349 17 residues pruned to eliminate duplicates Z: 30 29.757 1.987 0.590 0.893 1.000 0.828 CA 1.256 30 residues pruned to eliminate duplicates Z: 27 31.788 1.947 0.858 0.898 0.923 0.615 CA 1.336 27 residues pruned to eliminate duplicates Z: 27 46.477 2.068 1.116 0.936 0.962 0.500 CB 1.508 27 residues pruned to eliminate duplicates Z: 25 35.304 1.938 1.048 0.937 0.958 0.708 CB 1.318 25 residues pruned to eliminate duplicates Z: 6 11.166 1.806 0.574 0.751 1.000 0.800 CA 1.405 7 residues pruned to eliminate duplicates Z: 10 16.836 1.915 0.646 0.893 1.000 0.667 CA 1.278 9 residues pruned to eliminate duplicates Z: 38 41.472 1.939 0.817 0.916 0.973 0.703 CB 1.405 38 residues pruned to eliminate duplicates Z: 22 33.308 1.952 0.947 0.904 0.952 0.476 CA 1.430 22 residues pruned to eliminate duplicates Z: 36 41.641 1.945 0.749 0.933 1.000 0.886 CB 1.445 36 residues pruned to eliminate duplicates Z: 38 27.295 1.860 0.388 0.932 0.973 0.973 CA 1.248 38 residues pruned to eliminate duplicates Z: 18 22.679 1.831 0.686 0.837 1.000 0.706 CA 1.333 18 residues pruned to eliminate duplicates Z: 26 36.334 1.970 0.853 0.940 1.000 0.760 CB 1.383 26 residues pruned to eliminate duplicates Z: 37 35.238 1.946 0.552 0.912 0.944 0.722 CB 1.459 37 residues pruned to eliminate duplicates Z: 37 38.435 1.919 0.788 0.896 0.972 0.667 CB 1.376 37 residues pruned to eliminate duplicates Z: 38 43.137 1.952 1.038 0.910 0.919 0.595 CB 1.376 38 residues pruned to eliminate duplicates Z: 23 27.603 1.909 0.784 0.890 0.955 0.773 CB 1.302 23 residues pruned to eliminate duplicates Z: 38 41.009 1.953 0.735 0.927 1.000 0.811 CA 1.394 38 residues pruned to eliminate duplicates Z: 41 46.371 1.953 0.975 0.777 1.000 0.625 CA 1.488 43 residues pruned to eliminate duplicates 6 1.108 1.337 0.079 0.295 0.600 0.400 N 0.721 ? Z: 37 41.320 1.981 0.763 0.940 1.000 0.917 CA 1.370 37 residues pruned to eliminate duplicates Z: 14 6.273 1.609 0.335 0.391 0.769 0.462 CB 1.181 14 residues pruned to eliminate duplicates Z: 6 4.145 1.776 0.192 0.589 0.800 0.400 CB 1.005 6 residues pruned to eliminate duplicates Z: 26 28.988 1.933 0.672 0.927 1.000 0.880 CA 1.257 26 residues pruned to eliminate duplicates Z: 10 8.965 1.616 0.316 0.859 1.000 0.778 CB 1.034 10 residues pruned to eliminate duplicates Z: 38 31.311 1.894 0.485 0.898 0.946 0.757 CA 1.383 38 residues pruned to eliminate duplicates Z: 38 31.677 1.898 0.434 0.910 1.000 0.811 CA 1.357 38 residues pruned to eliminate duplicates Z: 38 28.473 1.885 0.322 0.911 0.946 0.865 CA 1.408 38 residues pruned to eliminate duplicates Z: 15 23.046 2.044 0.492 0.879 1.000 0.714 CA 1.464 15 residues pruned to eliminate duplicates Z: 12 15.229 1.661 0.837 0.871 1.000 0.636 CA 1.097 12 residues pruned to eliminate duplicates Z: 26 40.552 1.927 1.233 0.936 1.000 0.400 CB 1.313 26 residues pruned to eliminate duplicates Z: 18 23.668 1.960 0.774 0.861 0.941 0.882 CB 1.289 18 residues pruned to eliminate duplicates Z: 38 32.244 1.917 0.521 0.900 0.973 0.784 CB 1.335 38 residues pruned to eliminate duplicates Z: 24 24.550 1.865 0.466 0.924 0.913 0.696 CB 1.439 24 residues pruned to eliminate duplicates Z: 25 40.121 2.105 0.937 0.940 0.958 0.583 CB 1.456 25 residues pruned to eliminate duplicates Z: 36 36.195 1.944 0.751 0.916 0.914 0.600 CB 1.388 36 residues pruned to eliminate duplicates Z: 37 40.009 1.961 0.727 0.927 1.000 0.778 CB 1.380 37 residues pruned to eliminate duplicates Z: 38 38.470 1.913 0.659 0.944 1.000 0.811 CA 1.380 38 residues pruned to eliminate duplicates Z: 8 3.476 1.488 0.552 0.257 0.714 0.286 N 1.052 Z: 8 7.383 1.624 0.381 0.829 0.857 0.571 CB 1.092 8 residues pruned to eliminate duplicates Z: 8 7.554 1.415 0.878 0.667 0.857 0.571 CA 1.074 8 residues pruned to eliminate duplicates Z: 21 34.877 1.971 1.090 0.918 0.900 0.600 CA 1.484 23 residues pruned to eliminate duplicates Z: 35 40.855 1.971 0.723 0.941 1.000 0.794 CB 1.431 35 residues pruned to eliminate duplicates Z: 7 7.302 1.451 0.637 0.785 0.833 0.833 N 1.172 7 residues pruned to eliminate duplicates Z: 13 7.554 1.683 0.428 0.498 0.917 0.250 CB 0.992 9 residues pruned to eliminate duplicates Z: 6 5.616 1.968 -0.097 0.829 0.800 0.800 CA 1.330 6 residues pruned to eliminate duplicates Z: 36 27.451 1.886 0.376 0.898 0.943 0.771 CA 1.356 36 residues pruned to eliminate duplicates Z: 18 19.450 1.869 0.593 0.793 0.941 0.765 CB 1.302 18 residues pruned to eliminate duplicates Z: 41 34.527 1.972 0.752 0.674 0.925 0.650 CB 1.455 41 residues pruned to eliminate duplicates Z: 25 38.189 1.966 1.075 0.933 1.000 0.542 CB 1.333 25 residues pruned to eliminate duplicates Z: 23 34.591 1.942 1.191 0.891 0.955 0.636 CA 1.305 23 residues pruned to eliminate duplicates Z: 6 5.177 1.589 0.036 0.625 1.000 0.800 C 1.251 Z: 19 20.118 1.856 0.880 0.765 0.944 0.611 CA 1.137 19 residues pruned to eliminate duplicates Z: 18 25.259 1.909 0.834 0.850 1.000 0.882 CA 1.296 18 residues pruned to eliminate duplicates Z: 38 37.365 1.959 0.740 0.936 1.000 0.730 CA 1.255 38 residues pruned to eliminate duplicates Z: 6 6.430 1.584 1.204 0.619 1.000 0.800 CB 0.736 Z: 101 52.309 1.933 0.652 0.771 0.900 0.760 CA 1.432 105 residues pruned to eliminate duplicates Z: 35 37.349 1.944 0.903 0.895 0.941 0.618 CA 1.319 35 residues pruned to eliminate duplicates Z: 31 21.343 1.891 0.152 0.903 1.000 0.933 CB 1.275 31 residues pruned to eliminate duplicates Z: 14 24.075 1.875 0.961 0.898 1.000 0.769 CB 1.299 14 residues pruned to eliminate duplicates Z: 37 43.327 1.994 0.891 0.784 0.972 0.722 CB 1.534 37 residues pruned to eliminate duplicates Z: 7 6.215 1.586 0.162 0.849 1.000 0.833 CA 1.020 7 residues pruned to eliminate duplicates Z: 28 35.097 1.956 0.734 0.906 1.000 0.815 CB 1.416 28 residues pruned to eliminate duplicates Z: 6 3.225 1.462 0.344 0.277 0.800 0.600 CA 1.180 Z: 37 35.421 1.940 0.623 0.910 0.972 0.722 CB 1.368 37 residues pruned to eliminate duplicates Z: 23 22.748 1.909 1.147 0.891 0.864 0.409 CB 0.985 23 residues pruned to eliminate duplicates Z: 38 38.189 1.915 1.058 0.920 0.892 0.297 CB 1.258 38 residues pruned to eliminate duplicates Z: 26 46.878 2.120 0.986 0.945 1.000 0.680 CB 1.540 26 residues pruned to eliminate duplicates Z: 18 15.994 1.789 0.641 0.612 0.882 0.529 CA 1.346 18 residues pruned to eliminate duplicates Z: 29 33.142 1.884 0.934 0.854 0.929 0.714 CB 1.368 29 residues pruned to eliminate duplicates Z: 25 19.391 1.802 0.518 0.715 1.000 0.667 CB 1.191 25 residues pruned to eliminate duplicates Z: 38 52.329 1.979 1.088 0.944 1.000 0.459 CB 1.442 38 residues pruned to eliminate duplicates Z: 12 14.109 1.603 0.608 0.872 1.000 1.000 CA 1.203 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 30.999 2.008 0.758 0.930 0.958 0.875 CA 1.308 25 residues pruned to eliminate duplicates Z: 45 39.721 1.975 0.947 0.739 0.932 0.727 CB 1.349 45 residues pruned to eliminate duplicates Z: 70 58.678 1.990 0.954 0.834 0.942 0.783 CA 1.445 70 residues pruned to eliminate duplicates Z: 44 46.954 2.025 0.842 0.816 0.977 0.837 CA 1.494 44 residues pruned to eliminate duplicates Z: 55 49.605 1.987 0.940 0.780 0.963 0.593 CA 1.421 55 residues pruned to eliminate duplicates Z: 67 49.205 1.961 0.879 0.774 0.909 0.621 CA 1.419 67 residues pruned to eliminate duplicates Z: 52 52.442 1.967 0.910 0.824 0.980 0.686 CA 1.506 52 residues pruned to eliminate duplicates Z: 58 47.507 1.941 0.772 0.812 0.947 0.772 CB 1.471 58 residues pruned to eliminate duplicates Z: 77 46.194 1.931 0.770 0.702 0.947 0.632 CB 1.361 77 residues pruned to eliminate duplicates Z: 34 40.876 2.088 0.898 0.814 0.939 0.788 CA 1.455 34 residues pruned to eliminate duplicates Z: 66 59.810 1.989 0.986 0.814 0.985 0.569 CA 1.451 66 residues pruned to eliminate duplicates Z: 62 55.483 1.989 0.954 0.791 0.951 0.656 CB 1.489 62 residues pruned to eliminate duplicates Z: 57 59.571 2.028 1.062 0.832 0.982 0.661 CB 1.455 57 residues pruned to eliminate duplicates Z: 71 62.509 1.968 1.058 0.850 0.957 0.714 CB 1.427 71 residues pruned to eliminate duplicates Z: 61 58.455 1.975 0.995 0.850 0.983 0.667 CB 1.442 61 residues pruned to eliminate duplicates Z: 60 52.404 1.943 1.007 0.801 0.983 0.593 CB 1.368 60 residues pruned to eliminate duplicates Z: 56 60.358 2.027 1.061 0.848 0.982 0.655 CB 1.472 56 residues pruned to eliminate duplicates Z: 68 65.555 2.005 1.033 0.849 0.985 0.701 CB 1.478 68 residues pruned to eliminate duplicates Z: 59 57.813 1.973 0.997 0.832 0.983 0.552 CB 1.472 59 residues pruned to eliminate duplicates Z: 70 63.109 1.964 1.047 0.851 0.957 0.609 CB 1.463 70 residues pruned to eliminate duplicates Z: 67 56.360 1.956 0.999 0.820 0.970 0.712 CB 1.386 67 residues pruned to eliminate duplicates Z: 71 64.540 1.968 1.048 0.850 0.971 0.643 CB 1.460 71 residues pruned to eliminate duplicates Z: 70 64.701 1.975 0.994 0.842 1.000 0.580 CB 1.473 70 residues pruned to eliminate duplicates Z: 68 62.292 1.983 1.026 0.862 0.970 0.672 CB 1.434 68 residues pruned to eliminate duplicates Z: 69 65.416 1.990 0.998 0.869 0.971 0.676 CB 1.501 69 residues pruned to eliminate duplicates Z: 70 64.487 1.957 1.161 0.849 1.000 0.536 CB 1.360 70 residues pruned to eliminate duplicates Z: 38 56.349 1.995 1.210 0.951 1.000 0.595 CB 1.448 38 residues pruned to eliminate duplicates Z: 65 53.691 1.915 1.035 0.771 0.938 0.578 CB 1.445 65 residues pruned to eliminate duplicates Z: 37 48.378 1.952 1.266 0.897 0.917 0.556 CB 1.423 36 residues pruned to eliminate duplicates Z: 28 41.518 1.948 1.142 0.908 0.963 0.778 CB 1.412 28 residues pruned to eliminate duplicates Z: 44 47.288 1.986 1.066 0.775 0.930 0.512 CB 1.482 44 residues pruned to eliminate duplicates Z: 69 67.053 1.973 1.144 0.862 0.985 0.500 CB 1.433 69 residues pruned to eliminate duplicates Z: 11 19.234 1.731 1.028 0.905 0.900 0.500 CB 1.371 11 residues pruned to eliminate duplicates Z: 70 67.561 1.979 1.185 0.867 0.971 0.623 CB 1.416 70 residues pruned to eliminate duplicates Z: 15 20.520 1.684 1.036 0.854 0.929 0.571 CA 1.272 15 residues pruned to eliminate duplicates Z: 60 41.984 1.905 0.531 0.873 0.983 0.780 CB 1.388 60 residues pruned to eliminate duplicates Z: 45 28.801 1.878 0.479 0.748 0.955 0.727 CB 1.313 45 residues pruned to eliminate duplicates Z: 59 44.264 1.912 0.575 0.851 1.000 0.759 CB 1.428 59 residues pruned to eliminate duplicates Z: 19 21.257 1.845 0.395 0.905 1.000 0.722 CA 1.385 19 residues pruned to eliminate duplicates Z: 37 30.247 1.876 0.378 0.911 1.000 0.806 CA 1.381 37 residues pruned to eliminate duplicates Z: 30 26.733 1.867 0.438 0.876 0.966 0.793 CB 1.392 30 residues pruned to eliminate duplicates Z: 55 42.295 1.920 0.729 0.838 0.963 0.759 CB 1.346 55 residues pruned to eliminate duplicates Z: 62 39.293 1.875 0.688 0.804 0.934 0.623 CB 1.304 57 residues pruned to eliminate duplicates Z: 38 37.317 1.931 0.569 0.927 1.000 0.811 CB 1.419 38 residues pruned to eliminate duplicates Z: 14 16.560 1.771 0.577 0.860 0.923 0.692 CB 1.310 14 residues pruned to eliminate duplicates Z: 58 42.542 1.904 0.734 0.858 0.930 0.649 CB 1.352 58 residues pruned to eliminate duplicates Z: 40 35.643 1.897 0.654 0.872 1.000 0.615 CB 1.326 40 residues pruned to eliminate duplicates Z: 52 44.391 1.958 0.715 0.848 0.980 0.725 CB 1.402 52 residues pruned to eliminate duplicates Z: 31 34.576 1.967 0.900 0.879 0.933 0.767 CB 1.312 31 residues pruned to eliminate duplicates Z: 54 34.523 1.897 0.764 0.709 0.906 0.585 CB 1.294 54 residues pruned to eliminate duplicates Z: 72 46.341 1.896 0.790 0.799 0.915 0.690 CB 1.363 72 residues pruned to eliminate duplicates Z: 37 36.447 1.920 0.859 0.898 0.944 0.556 CB 1.289 37 residues pruned to eliminate duplicates Z: 54 39.842 1.902 0.829 0.714 0.943 0.453 CB 1.373 54 residues pruned to eliminate duplicates Z: 28 26.427 1.935 0.860 0.808 0.852 0.444 CB 1.268 28 residues pruned to eliminate duplicates Z: 43 38.495 1.882 0.911 0.838 0.976 0.571 CB 1.265 43 residues pruned to eliminate duplicates Z: 37 42.438 1.957 0.914 0.939 0.972 0.639 CB 1.350 37 residues pruned to eliminate duplicates Z: 72 52.238 1.915 0.865 0.836 0.944 0.690 CB 1.377 72 residues pruned to eliminate duplicates Z: 30 38.734 1.975 0.971 0.905 0.966 0.552 CB 1.363 30 residues pruned to eliminate duplicates Z: 35 32.262 1.911 0.929 0.790 0.853 0.471 CB 1.364 35 residues pruned to eliminate duplicates Z: 47 33.932 1.875 0.910 0.684 0.957 0.630 CB 1.234 47 residues pruned to eliminate duplicates Z: 33 26.804 1.882 0.847 0.730 0.844 0.469 CB 1.314 33 residues pruned to eliminate duplicates Z: 60 41.789 1.915 0.755 0.844 0.949 0.695 CB 1.269 60 residues pruned to eliminate duplicates Z: 36 32.398 1.907 0.822 0.847 0.914 0.543 CB 1.280 36 residues pruned to eliminate duplicates Z: 40 38.435 1.915 0.773 0.862 1.000 0.641 CB 1.331 40 residues pruned to eliminate duplicates Z: 32 32.862 1.964 0.677 0.831 0.968 0.710 CA 1.391 32 residues pruned to eliminate duplicates Z: 42 34.659 1.870 0.660 0.839 0.976 0.780 CB 1.335 42 residues pruned to eliminate duplicates Z: 20 17.876 1.902 0.281 0.796 0.947 0.789 CB 1.371 20 residues pruned to eliminate duplicates Z: 40 36.342 1.906 0.701 0.870 0.974 0.667 CB 1.345 40 residues pruned to eliminate duplicates Z: 34 35.511 1.945 0.789 0.834 0.970 0.788 CB 1.374 34 residues pruned to eliminate duplicates Z: 58 43.412 1.935 0.709 0.885 0.930 0.667 CB 1.351 58 residues pruned to eliminate duplicates Z: 58 43.469 1.911 0.756 0.833 0.965 0.667 CB 1.334 58 residues pruned to eliminate duplicates Z: 8 5.709 1.716 0.149 0.614 0.857 0.857 CA 1.146 8 residues pruned to eliminate duplicates Z: 20 24.735 1.917 0.680 0.844 0.947 0.684 CB 1.384 20 residues pruned to eliminate duplicates Z: 23 22.535 1.892 0.561 0.709 0.955 0.773 CB 1.410 23 residues pruned to eliminate duplicates Z: 24 23.069 1.878 0.810 0.675 0.913 0.783 CB 1.320 24 residues pruned to eliminate duplicates Z: 24 21.639 1.840 0.775 0.693 0.913 0.696 CB 1.268 24 residues pruned to eliminate duplicates Z: 52 41.562 1.954 0.698 0.822 0.941 0.706 CB 1.410 52 residues pruned to eliminate duplicates Z: 76 50.192 1.910 0.807 0.772 0.960 0.693 CA 1.375 76 residues pruned to eliminate duplicates Z: 32 29.771 1.926 0.861 0.756 0.935 0.806 CA 1.269 32 residues pruned to eliminate duplicates Z: 94 55.272 1.959 0.652 0.776 0.935 0.753 CB 1.484 94 residues pruned to eliminate duplicates Z: 60 45.356 1.935 0.730 0.832 0.949 0.746 CB 1.395 60 residues pruned to eliminate duplicates Z: 20 25.020 1.908 0.759 0.774 0.947 0.895 CA 1.417 20 residues pruned to eliminate duplicates Z: 23 24.286 1.883 0.638 0.734 0.955 0.818 CA 1.425 23 residues pruned to eliminate duplicates Z: 25 23.428 1.862 0.762 0.676 0.917 0.667 CB 1.351 25 residues pruned to eliminate duplicates Z: 23 20.688 1.867 0.891 0.666 0.864 0.727 CB 1.241 23 residues pruned to eliminate duplicates Z: 59 49.747 1.933 0.810 0.852 1.000 0.707 CB 1.381 59 residues pruned to eliminate duplicates Z: 8 9.008 1.878 0.564 0.677 0.857 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 12 6.668 1.775 0.570 0.536 0.818 0.636 CB 0.852 12 residues pruned to eliminate duplicates Z: 14 21.247 1.896 1.173 0.774 0.923 0.692 CA 1.216 14 residues pruned to eliminate duplicates Z: 67 46.515 1.961 0.663 0.817 0.985 0.773 CA 1.354 67 residues pruned to eliminate duplicates Z: 20 27.435 1.938 0.860 0.817 1.000 0.789 CA 1.326 20 residues pruned to eliminate duplicates Z: 49 39.261 1.981 0.644 0.823 0.979 0.833 CA 1.343 49 residues pruned to eliminate duplicates Z: 31 19.155 1.834 0.733 0.645 0.800 0.400 CB 1.201 31 residues pruned to eliminate duplicates Z: 51 44.445 1.993 0.665 0.817 0.980 0.800 CA 1.467 51 residues pruned to eliminate duplicates Z: 58 45.454 1.991 0.760 0.811 0.965 0.807 CA 1.359 58 residues pruned to eliminate duplicates Z: 57 46.620 1.995 0.743 0.811 0.964 0.821 CA 1.417 57 residues pruned to eliminate duplicates Z: 55 58.247 2.033 0.937 0.865 0.981 0.796 CB 1.503 55 residues pruned to eliminate duplicates Z: 51 47.417 1.989 0.885 0.798 0.960 0.680 CA 1.435 51 residues pruned to eliminate duplicates Z: 88 49.014 1.929 0.660 0.757 0.943 0.678 CB 1.385 96 residues pruned to eliminate duplicates Z: 23 32.207 1.935 0.935 0.843 0.955 0.591 CA 1.430 23 residues pruned to eliminate duplicates Z: 62 49.073 1.985 0.801 0.769 1.000 0.803 CA 1.384 62 residues pruned to eliminate duplicates Z: 54 43.872 1.978 0.795 0.758 0.962 0.736 CB 1.402 54 residues pruned to eliminate duplicates Z: 23 28.684 1.924 0.948 0.797 0.909 0.727 CA 1.384 23 residues pruned to eliminate duplicates Z: 59 48.821 2.010 0.806 0.796 0.948 0.638 CA 1.437 59 residues pruned to eliminate duplicates Z: 50 46.365 1.984 0.877 0.827 0.939 0.776 CB 1.427 50 residues pruned to eliminate duplicates Z: 61 52.144 2.011 0.912 0.777 0.950 0.700 CA 1.443 61 residues pruned to eliminate duplicates Z: 49 49.412 1.966 0.991 0.785 0.979 0.729 CB 1.448 49 residues pruned to eliminate duplicates Z: 56 57.867 2.015 0.910 0.851 1.000 0.745 CA 1.500 56 residues pruned to eliminate duplicates Z: 52 50.752 1.967 0.847 0.821 1.000 0.686 CB 1.481 52 residues pruned to eliminate duplicates Z: 66 54.717 1.971 0.853 0.827 0.954 0.800 CA 1.468 66 residues pruned to eliminate duplicates Z: 68 55.194 1.993 0.823 0.837 0.955 0.731 CA 1.453 68 residues pruned to eliminate duplicates Z: 57 55.450 1.995 0.923 0.849 0.946 0.571 CB 1.512 57 residues pruned to eliminate duplicates Z: 32 23.847 1.936 0.508 0.653 0.935 0.645 CA 1.360 32 residues pruned to eliminate duplicates Z: 47 51.454 1.991 0.945 0.829 0.978 0.739 CB 1.507 47 residues pruned to eliminate duplicates Z: 53 44.904 2.001 0.759 0.760 0.962 0.654 CB 1.460 53 residues pruned to eliminate duplicates Z: 71 62.199 1.989 0.868 0.841 0.986 0.743 CA 1.514 71 residues pruned to eliminate duplicates Z: 59 52.748 1.996 0.878 0.829 0.966 0.759 CB 1.440 59 residues pruned to eliminate duplicates 132 residues left after pruning, divided into chains as follows: A: 126 B: 6 CC for partial structure against native data = 50.61 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.388, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.546, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 772 peaks > 0.5 sigma used to seed fragment search Space for about 199 unique residues taking solvent into account 168 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 47.142 2.013 0.911 0.937 1.000 0.800 CA 1.441 B: 18 26.864 1.962 0.616 0.870 1.000 1.000 CB 1.500 C: 21 25.348 1.918 0.628 0.863 0.950 0.950 CA 1.401 21 residues pruned to eliminate duplicates D: 19 24.766 1.845 0.763 0.892 1.000 0.833 CB 1.289 19 residues pruned to eliminate duplicates E: 23 36.072 2.033 0.771 0.938 0.909 0.591 CA 1.635 23 residues pruned to eliminate duplicates F: 26 41.015 2.084 0.814 0.934 1.000 0.960 CA 1.513 26 residues pruned to eliminate duplicates G: 38 45.139 1.947 1.041 0.909 0.919 0.568 CB 1.442 38 residues pruned to eliminate duplicates H: 19 26.596 1.947 0.644 0.840 1.000 0.889 CB 1.461 19 residues pruned to eliminate duplicates I: 12 5.546 1.573 0.159 0.432 1.000 0.545 CA 0.984 J: 34 50.644 1.992 1.077 0.939 1.000 0.727 CB 1.480 31 residues pruned to eliminate duplicates K: 38 46.835 1.972 0.991 0.926 1.000 0.784 CA 1.375 38 residues pruned to eliminate duplicates L: 38 36.683 1.897 0.725 0.880 0.973 0.649 CB 1.373 M: 38 49.902 2.000 0.996 0.942 1.000 0.757 CA 1.426 38 residues pruned to eliminate duplicates N: 39 37.889 1.966 0.660 0.942 0.974 0.868 CA 1.340 39 residues pruned to eliminate duplicates O: 39 50.520 1.960 1.032 0.944 1.000 0.605 CA 1.424 39 residues pruned to eliminate duplicates P: 38 52.605 2.002 1.037 0.939 1.000 0.595 CA 1.474 38 residues pruned to eliminate duplicates Q: 7 4.860 1.809 0.164 0.634 0.833 0.667 CA 0.997 7 residues pruned to eliminate duplicates R: 37 38.712 1.929 0.765 0.932 0.972 0.667 CB 1.361 37 residues pruned to eliminate duplicates S: 38 34.302 1.900 0.660 0.885 0.946 0.784 CB 1.365 38 residues pruned to eliminate duplicates T: 37 34.194 1.949 0.557 0.936 0.972 0.806 CB 1.345 37 residues pruned to eliminate duplicates U: 36 38.490 1.896 0.916 0.918 0.971 0.571 CB 1.300 36 residues pruned to eliminate duplicates V: 19 25.275 1.943 0.624 0.839 1.000 0.944 CB 1.410 18 residues pruned to eliminate duplicates W: 26 33.802 1.948 1.047 0.902 0.920 0.760 CB 1.315 X: 34 36.368 1.933 0.748 0.918 0.970 0.697 CB 1.362 34 residues pruned to eliminate duplicates Y: 18 26.643 1.959 0.809 0.852 0.941 0.765 CB 1.433 19 residues pruned to eliminate duplicates Z: 38 39.187 1.974 0.729 0.916 1.000 0.784 CA 1.333 39 residues pruned to eliminate duplicates Z: 22 36.487 1.945 1.133 0.927 0.952 0.571 CA 1.412 22 residues pruned to eliminate duplicates Z: 36 38.868 1.893 0.741 0.916 1.000 0.714 CA 1.408 36 residues pruned to eliminate duplicates Z: 22 36.471 2.097 0.839 0.946 1.000 0.619 CA 1.428 22 residues pruned to eliminate duplicates Z: 8 7.075 1.777 0.149 0.609 1.000 0.714 CA 1.181 12 residues pruned to eliminate duplicates Z: 25 27.032 1.832 0.806 0.925 1.000 0.708 CB 1.170 25 residues pruned to eliminate duplicates Z: 27 28.218 1.986 0.468 0.921 0.962 0.923 CA 1.389 27 residues pruned to eliminate duplicates Z: 38 48.830 1.949 1.215 0.933 0.919 0.432 CB 1.413 38 residues pruned to eliminate duplicates Z: 24 39.300 1.914 1.139 0.925 1.000 0.609 CB 1.405 24 residues pruned to eliminate duplicates Z: 25 38.577 1.963 1.034 0.939 1.000 0.625 CB 1.370 26 residues pruned to eliminate duplicates Z: 18 21.975 1.867 0.633 0.890 1.000 0.824 CA 1.258 18 residues pruned to eliminate duplicates Z: 9 5.609 1.723 0.088 0.576 0.875 0.750 CA 1.123 9 residues pruned to eliminate duplicates Z: 19 29.941 1.922 0.900 0.873 1.000 0.778 CB 1.407 18 residues pruned to eliminate duplicates Z: 19 25.225 1.976 0.867 0.837 0.944 0.833 CB 1.276 19 residues pruned to eliminate duplicates Z: 37 34.791 1.940 0.500 0.940 0.972 0.778 CB 1.423 37 residues pruned to eliminate duplicates Z: 18 29.149 1.969 0.822 0.874 1.000 0.941 CB 1.434 18 residues pruned to eliminate duplicates Z: 18 22.672 1.954 0.436 0.847 1.000 0.882 CA 1.455 18 residues pruned to eliminate duplicates Z: 18 32.396 2.062 0.862 0.920 0.941 0.588 CB 1.531 18 residues pruned to eliminate duplicates Z: 17 31.794 2.034 0.991 0.942 1.000 0.938 CB 1.361 18 residues pruned to eliminate duplicates Z: 26 30.804 1.909 0.679 0.945 1.000 0.840 CA 1.330 25 residues pruned to eliminate duplicates Z: 25 25.260 1.967 0.424 0.935 0.958 0.917 CA 1.338 25 residues pruned to eliminate duplicates Z: 39 36.831 1.879 0.860 0.867 0.974 0.737 CB 1.285 39 residues pruned to eliminate duplicates Z: 39 43.268 1.942 0.802 0.946 1.000 0.868 CA 1.387 39 residues pruned to eliminate duplicates Z: 26 35.067 1.944 0.984 0.932 1.000 0.760 CB 1.270 27 residues pruned to eliminate duplicates Z: 36 41.566 1.928 0.760 0.939 1.000 0.857 CA 1.439 36 residues pruned to eliminate duplicates Z: 37 38.134 1.939 0.755 0.926 0.944 0.694 CB 1.386 37 residues pruned to eliminate duplicates Z: 18 28.917 2.022 0.645 0.914 1.000 0.941 CA 1.491 18 residues pruned to eliminate duplicates Z: 38 57.473 2.003 1.226 0.929 0.973 0.541 CB 1.524 38 residues pruned to eliminate duplicates Z: 36 34.978 1.932 0.621 0.948 0.971 0.829 CB 1.342 36 residues pruned to eliminate duplicates Z: 36 41.746 1.943 0.854 0.930 1.000 0.657 CB 1.370 36 residues pruned to eliminate duplicates Z: 38 45.952 2.003 0.934 0.938 0.973 0.649 CA 1.394 38 residues pruned to eliminate duplicates Z: 37 41.621 1.938 0.913 0.925 0.944 0.583 CB 1.390 37 residues pruned to eliminate duplicates Z: 27 31.366 1.890 0.715 0.909 1.000 0.692 CB 1.346 27 residues pruned to eliminate duplicates Z: 39 56.627 1.993 1.088 0.949 1.000 0.605 CB 1.523 39 residues pruned to eliminate duplicates Z: 26 34.692 1.930 0.965 0.925 0.960 0.680 CB 1.338 26 residues pruned to eliminate duplicates Z: 36 30.187 1.941 0.573 0.878 0.943 0.800 CA 1.287 36 residues pruned to eliminate duplicates Z: 25 34.850 1.938 1.118 0.947 0.958 0.625 CB 1.250 25 residues pruned to eliminate duplicates Z: 27 32.874 1.967 0.596 0.908 1.000 0.808 CA 1.459 27 residues pruned to eliminate duplicates Z: 18 25.163 1.910 0.707 0.917 0.941 0.941 CA 1.404 18 residues pruned to eliminate duplicates Z: 38 36.859 1.913 0.666 0.924 0.973 0.730 CB 1.372 38 residues pruned to eliminate duplicates Z: 38 33.760 1.954 0.598 0.932 1.000 0.919 CA 1.241 38 residues pruned to eliminate duplicates Z: 26 27.665 1.861 0.728 0.895 1.000 0.840 CA 1.233 26 residues pruned to eliminate duplicates Z: 26 34.555 1.931 1.130 0.905 0.920 0.720 CB 1.299 26 residues pruned to eliminate duplicates Z: 19 31.601 2.038 0.855 0.905 0.944 0.667 CA 1.485 19 residues pruned to eliminate duplicates Z: 36 42.246 1.905 0.981 0.924 0.971 0.657 CB 1.368 36 residues pruned to eliminate duplicates Z: 18 25.971 1.966 0.602 0.901 1.000 1.000 CA 1.427 18 residues pruned to eliminate duplicates Z: 23 41.043 1.943 1.146 0.929 1.000 0.818 CA 1.469 22 residues pruned to eliminate duplicates Z: 19 17.760 1.830 0.470 0.907 0.944 0.889 CA 1.172 19 residues pruned to eliminate duplicates Z: 24 24.862 1.916 0.460 0.943 0.957 0.783 CB 1.344 24 residues pruned to eliminate duplicates Z: 38 55.943 2.019 1.105 0.942 1.000 0.622 CA 1.501 38 residues pruned to eliminate duplicates Z: 37 38.270 1.941 0.756 0.914 0.972 0.806 CB 1.360 37 residues pruned to eliminate duplicates Z: 7 6.534 1.619 0.546 0.738 0.833 0.833 CA 1.032 Z: 40 29.328 1.889 0.382 0.872 0.974 0.718 CB 1.346 37 residues pruned to eliminate duplicates Z: 38 39.460 1.974 0.681 0.926 1.000 0.784 CA 1.371 38 residues pruned to eliminate duplicates Z: 15 17.437 1.980 0.166 0.890 1.000 0.857 CA 1.452 15 residues pruned to eliminate duplicates Z: 34 30.643 1.926 0.659 0.858 0.939 0.606 CB 1.309 34 residues pruned to eliminate duplicates Z: 12 18.261 1.921 0.768 0.738 0.909 0.545 CA 1.440 12 residues pruned to eliminate duplicates Z: 38 47.591 1.951 1.157 0.939 0.946 0.541 CB 1.366 38 residues pruned to eliminate duplicates Z: 37 34.123 1.950 0.490 0.926 0.972 0.750 CB 1.412 37 residues pruned to eliminate duplicates Z: 36 35.736 1.820 0.974 0.899 0.943 0.543 CB 1.274 36 residues pruned to eliminate duplicates Z: 21 25.945 1.942 0.708 0.823 1.000 0.650 CB 1.322 24 residues pruned to eliminate duplicates Z: 18 28.005 1.912 0.784 0.875 1.000 0.824 CA 1.448 18 residues pruned to eliminate duplicates Z: 26 38.301 1.936 0.914 0.944 1.000 0.720 CB 1.431 26 residues pruned to eliminate duplicates Z: 17 25.100 2.034 0.461 0.906 1.000 0.812 CB 1.503 17 residues pruned to eliminate duplicates Z: 26 26.235 1.979 0.433 0.890 0.960 0.800 CA 1.386 26 residues pruned to eliminate duplicates Z: 38 38.878 1.946 0.709 0.944 1.000 0.919 CA 1.331 38 residues pruned to eliminate duplicates Z: 26 27.135 1.908 0.639 0.939 1.000 0.920 CA 1.206 25 residues pruned to eliminate duplicates Z: 36 43.449 1.994 0.844 0.942 1.000 0.800 CA 1.386 36 residues pruned to eliminate duplicates Z: 27 35.843 1.897 1.097 0.873 0.962 0.731 CB 1.339 28 residues pruned to eliminate duplicates Z: 67 39.207 1.895 0.675 0.712 0.909 0.727 CB 1.380 63 residues pruned to eliminate duplicates Z: 17 23.615 1.985 0.533 0.857 0.938 0.812 CB 1.525 17 residues pruned to eliminate duplicates Z: 11 18.393 2.096 0.444 0.786 1.000 0.500 CA 1.495 11 residues pruned to eliminate duplicates Z: 18 28.827 1.962 0.736 0.882 1.000 0.882 CB 1.486 18 residues pruned to eliminate duplicates Z: 24 21.540 1.893 0.438 0.933 0.957 0.957 CA 1.204 24 residues pruned to eliminate duplicates Z: 38 56.677 2.010 1.208 0.954 0.973 0.595 CA 1.484 38 residues pruned to eliminate duplicates Z: 25 23.393 1.924 0.444 0.862 1.000 0.708 CB 1.261 25 residues pruned to eliminate duplicates Z: 39 36.136 1.921 0.672 0.923 1.000 0.947 CA 1.283 39 residues pruned to eliminate duplicates Z: 38 49.766 1.985 1.000 0.941 1.000 0.811 CA 1.430 38 residues pruned to eliminate duplicates Z: 37 41.783 1.945 0.807 0.938 0.972 0.750 CB 1.418 38 residues pruned to eliminate duplicates Z: 11 10.722 1.684 0.322 0.878 0.900 0.600 CA 1.228 11 residues pruned to eliminate duplicates Z: 25 32.144 1.957 0.846 0.951 0.958 0.875 CA 1.306 25 residues pruned to eliminate duplicates Z: 14 9.427 1.657 0.154 0.886 1.000 0.923 CA 0.987 14 residues pruned to eliminate duplicates Z: 10 11.829 1.687 0.308 0.909 1.000 0.889 CA 1.268 10 residues pruned to eliminate duplicates Z: 37 47.558 1.992 1.089 0.925 0.944 0.417 CB 1.415 37 residues pruned to eliminate duplicates Z: 37 31.154 1.915 0.399 0.914 1.000 0.861 CA 1.371 37 residues pruned to eliminate duplicates Z: 26 44.343 2.072 1.193 0.943 0.920 0.400 CB 1.470 26 residues pruned to eliminate duplicates Z: 37 36.339 1.895 0.735 0.916 0.972 0.722 CB 1.338 37 residues pruned to eliminate duplicates Z: 7 6.103 1.588 0.370 0.707 0.833 0.667 CB 1.138 8 residues pruned to eliminate duplicates Z: 37 40.498 1.940 0.744 0.934 1.000 0.806 CB 1.391 37 residues pruned to eliminate duplicates Z: 39 29.253 1.863 0.356 0.865 1.000 0.842 CA 1.376 39 residues pruned to eliminate duplicates Z: 37 37.803 1.916 0.749 0.932 0.972 0.778 CB 1.351 37 residues pruned to eliminate duplicates Z: 37 37.820 1.909 0.816 0.935 1.000 0.722 CB 1.267 36 residues pruned to eliminate duplicates Z: 11 6.178 1.651 0.157 0.452 0.900 0.500 CA 1.194 8 residues pruned to eliminate duplicates Z: 37 33.556 1.932 0.482 0.931 0.972 0.833 CB 1.404 37 residues pruned to eliminate duplicates Z: 36 28.058 1.924 0.305 0.917 0.943 0.743 CA 1.414 36 residues pruned to eliminate duplicates Z: 9 7.679 1.761 0.407 0.435 0.875 0.500 N 1.339 9 residues pruned to eliminate duplicates Z: 6 3.880 1.550 0.840 0.295 0.800 0.600 N 0.957 Z: 28 40.099 2.017 0.963 0.891 0.963 0.630 CB 1.455 28 residues pruned to eliminate duplicates Z: 26 30.720 2.034 0.634 0.893 0.960 0.640 CA 1.383 26 residues pruned to eliminate duplicates Z: 10 11.628 1.836 0.889 0.822 0.889 0.667 CB 0.951 10 residues pruned to eliminate duplicates Z: 55 42.711 1.916 0.819 0.824 0.963 0.704 CB 1.308 56 residues pruned to eliminate duplicates Z: 14 9.208 1.606 0.304 0.763 0.846 0.538 CA 1.141 14 residues pruned to eliminate duplicates Z: 36 35.480 1.931 0.676 0.932 0.971 0.800 CB 1.332 36 residues pruned to eliminate duplicates Z: 7 10.154 2.077 0.113 0.735 1.000 1.000 CB 1.453 7 residues pruned to eliminate duplicates Z: 28 24.511 1.801 0.536 0.830 0.963 0.741 CB 1.332 28 residues pruned to eliminate duplicates Z: 26 27.033 1.938 0.505 0.919 1.000 0.880 CA 1.307 26 residues pruned to eliminate duplicates Z: 45 25.711 1.793 0.587 0.720 0.864 0.682 CB 1.293 45 residues pruned to eliminate duplicates Z: 18 22.394 1.914 0.785 0.880 0.941 0.706 CA 1.223 18 residues pruned to eliminate duplicates Z: 23 36.596 2.022 1.008 0.847 1.000 0.636 CB 1.427 23 residues pruned to eliminate duplicates Z: 12 16.964 1.815 0.983 0.805 0.818 0.455 CB 1.331 12 residues pruned to eliminate duplicates Z: 43 21.973 1.710 0.854 0.650 0.786 0.619 CB 1.184 43 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 17.766 1.679 0.502 0.902 1.000 0.529 CA 1.218 17 residues pruned to eliminate duplicates Z: 38 29.554 1.894 0.381 0.890 0.973 0.838 CA 1.373 38 residues pruned to eliminate duplicates Z: 6 3.143 1.646 0.352 0.482 0.600 0.000 CB 1.072 6 residues pruned to eliminate duplicates Z: 37 34.452 1.933 0.505 0.885 1.000 0.750 CB 1.425 37 residues pruned to eliminate duplicates Z: 15 15.386 1.735 0.535 0.832 0.929 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 78 49.351 1.941 0.729 0.817 0.961 0.688 CB 1.324 78 residues pruned to eliminate duplicates Z: 24 27.964 1.928 0.645 0.936 0.957 0.783 CB 1.339 24 residues pruned to eliminate duplicates Z: 36 28.393 1.941 0.500 0.800 0.943 0.714 CB 1.345 36 residues pruned to eliminate duplicates Z: 34 27.569 1.958 0.463 0.791 0.879 0.727 CB 1.477 34 residues pruned to eliminate duplicates Z: 55 44.053 1.953 0.733 0.832 0.981 0.722 CB 1.355 55 residues pruned to eliminate duplicates Z: 77 49.146 1.936 0.700 0.765 0.961 0.750 CB 1.410 77 residues pruned to eliminate duplicates Z: 16 19.842 1.908 0.849 0.742 0.867 0.600 CA 1.349 16 residues pruned to eliminate duplicates Z: 36 33.409 1.954 0.701 0.836 0.943 0.657 CB 1.348 36 residues pruned to eliminate duplicates Z: 106 60.708 1.958 0.775 0.792 0.933 0.705 CB 1.413 104 residues pruned to eliminate duplicates Z: 36 38.057 1.933 0.833 0.935 0.943 0.600 CB 1.342 36 residues pruned to eliminate duplicates Z: 65 46.510 1.952 0.771 0.809 0.969 0.656 CB 1.327 65 residues pruned to eliminate duplicates Z: 58 42.305 1.937 0.774 0.771 0.947 0.649 CB 1.354 58 residues pruned to eliminate duplicates Z: 114 61.192 1.979 0.604 0.815 0.947 0.717 CB 1.456 120 residues pruned to eliminate duplicates Z: 35 31.776 1.946 0.738 0.784 0.912 0.735 CB 1.376 35 residues pruned to eliminate duplicates Z: 38 37.456 1.919 0.697 0.875 0.973 0.649 CB 1.413 38 residues pruned to eliminate duplicates Z: 34 30.039 1.909 0.704 0.719 0.909 0.545 CB 1.450 34 residues pruned to eliminate duplicates Z: 81 51.610 1.946 0.728 0.783 0.938 0.775 CB 1.426 81 residues pruned to eliminate duplicates Z: 35 37.924 1.933 0.917 0.818 0.941 0.706 CB 1.416 35 residues pruned to eliminate duplicates Z: 34 29.201 1.904 0.589 0.819 0.909 0.727 CB 1.401 34 residues pruned to eliminate duplicates Z: 30 39.367 2.016 0.885 0.888 0.931 0.690 CB 1.488 30 residues pruned to eliminate duplicates Z: 17 16.826 1.921 0.592 0.715 0.875 0.500 CB 1.294 17 residues pruned to eliminate duplicates Z: 25 32.377 2.035 0.771 0.889 0.917 0.750 CB 1.441 25 residues pruned to eliminate duplicates Z: 37 28.280 1.932 0.695 0.731 0.861 0.611 CB 1.358 37 residues pruned to eliminate duplicates Z: 31 32.639 1.987 0.699 0.866 0.900 0.600 CB 1.436 31 residues pruned to eliminate duplicates Z: 71 50.659 1.969 0.760 0.793 0.929 0.657 CB 1.455 71 residues pruned to eliminate duplicates Z: 36 28.715 1.904 0.673 0.666 0.943 0.629 CB 1.386 36 residues pruned to eliminate duplicates Z: 38 34.812 1.928 0.658 0.886 0.946 0.676 CB 1.366 38 residues pruned to eliminate duplicates Z: 30 36.632 2.023 0.800 0.887 0.931 0.655 CB 1.447 30 residues pruned to eliminate duplicates Z: 68 45.684 1.952 0.651 0.789 0.940 0.731 CB 1.429 68 residues pruned to eliminate duplicates Z: 93 57.911 1.981 0.646 0.794 0.978 0.804 CA 1.462 93 residues pruned to eliminate duplicates Z: 69 50.578 1.964 0.786 0.802 0.941 0.721 CB 1.427 69 residues pruned to eliminate duplicates Z: 34 34.390 1.944 0.669 0.839 0.970 0.758 CA 1.422 34 residues pruned to eliminate duplicates Z: 33 39.839 1.979 0.817 0.857 1.000 0.688 CB 1.443 33 residues pruned to eliminate duplicates Z: 68 42.797 1.941 0.721 0.765 0.896 0.657 CB 1.381 68 residues pruned to eliminate duplicates Z: 59 43.653 1.946 0.643 0.851 0.966 0.724 CB 1.374 59 residues pruned to eliminate duplicates Z: 41 35.955 1.929 0.682 0.873 0.950 0.775 CB 1.343 41 residues pruned to eliminate duplicates Z: 81 51.196 1.937 0.743 0.815 0.938 0.675 CB 1.375 81 residues pruned to eliminate duplicates Z: 74 48.167 1.965 0.793 0.767 0.918 0.699 CB 1.376 74 residues pruned to eliminate duplicates Z: 110 63.102 1.976 0.727 0.779 0.963 0.807 CB 1.437 110 residues pruned to eliminate duplicates Z: 80 52.164 1.959 0.670 0.812 0.962 0.709 CB 1.421 80 residues pruned to eliminate duplicates Z: 20 28.370 1.961 0.925 0.771 1.000 0.842 CB 1.357 20 residues pruned to eliminate duplicates Z: 40 32.462 1.950 0.711 0.720 0.923 0.769 CA 1.384 40 residues pruned to eliminate duplicates Z: 56 35.703 1.906 0.621 0.784 0.909 0.764 CB 1.335 56 residues pruned to eliminate duplicates Z: 36 36.970 2.000 0.654 0.813 1.000 0.800 CB 1.439 36 residues pruned to eliminate duplicates Z: 114 66.974 1.987 0.758 0.810 0.947 0.743 CB 1.454 114 residues pruned to eliminate duplicates Z: 83 55.683 1.959 0.808 0.808 0.963 0.695 CB 1.378 83 residues pruned to eliminate duplicates Z: 52 49.976 1.992 0.853 0.847 0.980 0.765 CB 1.435 52 residues pruned to eliminate duplicates Z: 72 46.012 1.957 0.664 0.775 0.944 0.775 CB 1.394 72 residues pruned to eliminate duplicates Z: 13 6.763 1.682 0.425 0.433 0.833 0.667 CB 1.048 13 residues pruned to eliminate duplicates Z: 21 10.586 1.732 0.485 0.384 0.850 0.550 CB 1.225 21 residues pruned to eliminate duplicates Z: 53 45.834 1.986 0.778 0.826 0.981 0.827 CB 1.384 53 residues pruned to eliminate duplicates Z: 30 27.347 1.882 0.902 0.722 0.862 0.552 CA 1.347 30 residues pruned to eliminate duplicates Z: 63 40.978 1.920 0.743 0.772 0.919 0.645 CB 1.330 63 residues pruned to eliminate duplicates Z: 51 41.082 1.934 0.692 0.818 0.960 0.880 CA 1.403 51 residues pruned to eliminate duplicates Z: 33 30.329 1.972 0.636 0.760 0.938 0.812 CB 1.407 33 residues pruned to eliminate duplicates Z: 126 69.379 1.970 0.703 0.830 0.968 0.768 CA 1.437 126 residues pruned to eliminate duplicates Z: 86 55.247 1.963 0.717 0.792 0.988 0.835 CA 1.392 86 residues pruned to eliminate duplicates Z: 48 46.112 2.006 0.706 0.833 1.000 0.830 CA 1.475 48 residues pruned to eliminate duplicates Z: 15 19.036 1.884 0.814 0.787 0.929 0.714 CA 1.246 15 residues pruned to eliminate duplicates Z: 68 52.559 1.964 0.809 0.820 0.955 0.761 CB 1.433 68 residues pruned to eliminate duplicates Z: 41 35.763 1.956 0.743 0.709 0.950 0.850 CA 1.445 41 residues pruned to eliminate duplicates Z: 52 40.252 1.943 0.697 0.803 0.941 0.784 CA 1.394 52 residues pruned to eliminate duplicates Z: 17 15.694 1.838 0.865 0.681 0.812 0.688 CA 1.193 17 residues pruned to eliminate duplicates Z: 85 49.099 1.928 0.693 0.782 0.940 0.702 CB 1.361 85 residues pruned to eliminate duplicates Z: 102 49.333 1.901 0.799 0.740 0.911 0.663 CB 1.271 102 residues pruned to eliminate duplicates Z: 51 43.861 1.981 0.738 0.776 0.960 0.760 CA 1.471 51 residues pruned to eliminate duplicates Z: 21 25.156 1.971 0.694 0.806 0.950 0.850 CA 1.358 21 residues pruned to eliminate duplicates Z: 71 51.964 1.976 0.776 0.864 0.943 0.814 CA 1.375 71 residues pruned to eliminate duplicates Z: 70 54.635 1.987 0.753 0.867 0.986 0.797 CA 1.401 70 residues pruned to eliminate duplicates Z: 54 42.472 1.927 0.743 0.752 0.981 0.774 CB 1.414 54 residues pruned to eliminate duplicates Z: 61 38.136 1.926 0.677 0.761 0.900 0.667 CA 1.344 61 residues pruned to eliminate duplicates Z: 54 45.921 1.993 0.782 0.798 0.943 0.736 CA 1.451 54 residues pruned to eliminate duplicates Z: 57 44.054 1.978 0.747 0.780 0.946 0.661 CA 1.407 57 residues pruned to eliminate duplicates Z: 68 37.024 1.918 0.634 0.690 0.940 0.657 CA 1.289 68 residues pruned to eliminate duplicates Z: 109 59.912 1.947 0.727 0.773 0.935 0.657 CB 1.441 109 residues pruned to eliminate duplicates Z: 84 47.852 1.920 0.808 0.722 0.916 0.687 CB 1.352 84 residues pruned to eliminate duplicates Z: 103 61.752 1.963 0.780 0.822 0.941 0.716 CB 1.406 103 residues pruned to eliminate duplicates Z: 60 37.773 1.929 0.688 0.729 0.966 0.644 CB 1.272 60 residues pruned to eliminate duplicates Z: 56 47.115 2.014 0.864 0.826 0.909 0.655 CB 1.404 56 residues pruned to eliminate duplicates Z: 45 30.303 1.920 0.890 0.704 0.886 0.523 CB 1.179 45 residues pruned to eliminate duplicates Z: 37 38.070 1.975 0.944 0.786 0.944 0.639 CB 1.361 37 residues pruned to eliminate duplicates Z: 68 52.130 1.982 0.842 0.844 0.925 0.746 CA 1.403 68 residues pruned to eliminate duplicates Z: 28 36.892 2.078 0.688 0.911 1.000 0.926 CB 1.435 28 residues pruned to eliminate duplicates Z: 26 24.266 1.989 0.564 0.694 0.960 0.720 CB 1.362 26 residues pruned to eliminate duplicates Z: 46 37.459 1.974 0.812 0.769 0.889 0.689 CB 1.385 46 residues pruned to eliminate duplicates Z: 29 25.440 1.963 0.644 0.673 0.857 0.714 CB 1.481 29 residues pruned to eliminate duplicates Z: 31 29.457 1.970 0.653 0.708 0.933 0.767 CA 1.465 31 residues pruned to eliminate duplicates Z: 27 40.811 2.147 0.802 0.883 0.962 0.885 CA 1.555 27 residues pruned to eliminate duplicates Z: 19 21.500 2.036 0.407 0.781 0.889 0.833 CB 1.554 19 residues pruned to eliminate duplicates Z: 103 56.765 1.960 0.738 0.768 0.912 0.735 CB 1.427 103 residues pruned to eliminate duplicates Z: 76 50.921 1.965 0.796 0.784 0.907 0.627 CB 1.431 76 residues pruned to eliminate duplicates Z: 28 31.010 2.026 0.776 0.802 0.889 0.519 CB 1.433 28 residues pruned to eliminate duplicates Z: 29 36.022 2.069 0.848 0.803 0.929 0.786 CB 1.472 29 residues pruned to eliminate duplicates Z: 33 33.521 1.979 0.840 0.730 0.969 0.594 CB 1.366 33 residues pruned to eliminate duplicates Z: 29 43.980 2.091 0.956 0.811 1.000 0.607 CB 1.550 29 residues pruned to eliminate duplicates Z: 64 53.921 1.938 1.027 0.808 0.952 0.556 CB 1.388 64 residues pruned to eliminate duplicates Z: 70 62.073 1.947 0.941 0.869 1.000 0.623 CB 1.444 70 residues pruned to eliminate duplicates Z: 41 50.037 1.992 0.970 0.873 0.975 0.700 CB 1.506 41 residues pruned to eliminate duplicates Z: 41 39.976 1.989 0.886 0.870 0.900 0.700 CB 1.367 41 residues pruned to eliminate duplicates Z: 40 52.730 2.002 1.091 0.884 1.000 0.641 CA 1.457 40 residues pruned to eliminate duplicates Z: 70 61.560 1.961 1.045 0.818 0.986 0.536 CB 1.423 70 residues pruned to eliminate duplicates Z: 40 53.451 2.006 1.085 0.901 0.974 0.692 CB 1.499 40 residues pruned to eliminate duplicates Z: 42 43.915 1.941 0.989 0.846 0.927 0.561 CB 1.424 42 residues pruned to eliminate duplicates Z: 39 57.388 2.029 1.140 0.907 1.000 0.632 CB 1.524 39 residues pruned to eliminate duplicates Z: 38 53.989 2.006 1.155 0.958 0.973 0.568 CB 1.448 38 residues pruned to eliminate duplicates Z: 37 57.005 2.022 1.150 0.927 1.000 0.528 CA 1.532 37 residues pruned to eliminate duplicates Z: 40 54.481 2.012 1.120 0.893 0.974 0.667 CB 1.506 40 residues pruned to eliminate duplicates Z: 38 54.413 2.041 1.108 0.854 1.000 0.703 CB 1.536 38 residues pruned to eliminate duplicates Z: 40 52.875 1.975 1.189 0.884 0.974 0.564 CB 1.453 40 residues pruned to eliminate duplicates Z: 39 51.781 2.018 1.128 0.888 0.947 0.474 CB 1.487 39 residues pruned to eliminate duplicates Z: 40 52.693 2.005 1.154 0.865 0.949 0.538 CB 1.508 40 residues pruned to eliminate duplicates Z: 61 59.655 1.967 1.096 0.839 0.967 0.600 CB 1.443 61 residues pruned to eliminate duplicates Z: 39 54.572 2.026 1.125 0.894 1.000 0.605 CB 1.474 39 residues pruned to eliminate duplicates Z: 17 19.527 1.748 0.942 0.752 0.875 0.438 CB 1.313 17 residues pruned to eliminate duplicates Z: 41 46.212 1.999 1.095 0.857 0.900 0.425 CB 1.429 41 residues pruned to eliminate duplicates Z: 11 16.435 1.731 0.831 0.817 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 40 57.525 2.019 1.225 0.888 0.974 0.590 CB 1.516 41 residues pruned to eliminate duplicates Z: 39 50.012 1.965 1.128 0.935 1.000 0.289 CB 1.352 39 residues pruned to eliminate duplicates Z: 38 58.025 2.043 1.156 0.926 1.000 0.703 CB 1.519 38 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 10 B: 125 CC for partial structure against native data = 50.28 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.382, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.442, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.523, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.538, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.542, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.542, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.543, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 744 peaks > 0.5 sigma used to seed fragment search Space for about 199 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 31.752 1.890 0.542 0.916 0.971 0.829 CA 1.339 B: 26 38.498 2.050 0.723 0.915 1.000 0.760 CA 1.540 36 residues pruned to eliminate duplicates C: 38 32.194 1.888 0.510 0.924 0.973 0.811 CA 1.340 26 residues pruned to eliminate duplicates D: 19 26.020 1.951 0.592 0.838 1.000 0.833 CB 1.476 E: 19 20.898 1.886 0.489 0.814 1.000 0.778 CB 1.335 20 residues pruned to eliminate duplicates F: 36 33.843 1.897 0.852 0.902 0.886 0.600 CB 1.312 G: 38 52.723 2.010 1.067 0.935 0.973 0.568 CB 1.495 38 residues pruned to eliminate duplicates H: 13 25.227 1.953 1.319 0.885 0.917 0.833 CA 1.267 13 residues pruned to eliminate duplicates I: 36 29.787 1.888 0.641 0.789 0.943 0.829 CA 1.337 36 residues pruned to eliminate duplicates J: 20 26.144 1.850 0.850 0.818 0.947 0.789 CA 1.404 19 residues pruned to eliminate duplicates K: 35 33.581 1.903 0.756 0.909 0.941 0.765 CB 1.299 35 residues pruned to eliminate duplicates L: 10 6.168 1.830 0.110 0.468 0.889 0.778 CA 1.176 M: 38 42.078 1.926 1.058 0.909 0.919 0.514 CB 1.348 38 residues pruned to eliminate duplicates N: 6 5.767 1.698 0.466 0.704 0.800 0.800 CB 1.075 6 residues pruned to eliminate duplicates O: 22 30.553 1.925 0.935 0.920 1.000 0.667 CA 1.261 22 residues pruned to eliminate duplicates P: 19 27.107 2.040 0.756 0.823 0.944 0.778 CB 1.427 20 residues pruned to eliminate duplicates Q: 38 29.791 1.936 0.454 0.931 1.000 0.892 CA 1.216 38 residues pruned to eliminate duplicates R: 26 50.692 2.097 1.213 0.940 1.000 0.400 CB 1.518 26 residues pruned to eliminate duplicates S: 36 35.586 1.986 0.572 0.927 0.971 0.771 CA 1.390 36 residues pruned to eliminate duplicates T: 20 32.266 1.966 0.907 0.923 0.895 0.684 CB 1.551 20 residues pruned to eliminate duplicates U: 21 19.941 1.888 0.423 0.819 0.900 0.800 CB 1.398 21 residues pruned to eliminate duplicates V: 36 38.803 1.932 0.716 0.901 1.000 0.800 CB 1.412 36 residues pruned to eliminate duplicates W: 26 41.231 2.020 1.030 0.895 0.960 0.440 CB 1.501 26 residues pruned to eliminate duplicates X: 26 26.355 1.964 0.581 0.894 0.920 0.800 CB 1.323 26 residues pruned to eliminate duplicates Y: 26 29.885 1.918 0.999 0.904 0.880 0.520 CB 1.261 Z: 27 35.808 1.980 0.839 0.894 0.962 0.769 CB 1.439 27 residues pruned to eliminate duplicates Z: 39 40.070 1.967 0.776 0.921 0.974 0.763 CA 1.345 39 residues pruned to eliminate duplicates Z: 23 32.163 1.911 0.904 0.914 0.955 0.682 CB 1.397 22 residues pruned to eliminate duplicates Z: 18 23.575 1.992 0.706 0.857 0.941 0.882 CB 1.318 18 residues pruned to eliminate duplicates Z: 29 39.079 1.954 0.916 0.929 1.000 0.679 CB 1.381 29 residues pruned to eliminate duplicates Z: 35 31.945 2.007 0.461 0.919 0.971 0.853 CA 1.356 35 residues pruned to eliminate duplicates Z: 19 22.472 1.905 0.497 0.874 1.000 0.889 CA 1.351 19 residues pruned to eliminate duplicates Z: 37 36.100 1.931 0.653 0.904 0.972 0.722 CB 1.381 38 residues pruned to eliminate duplicates Z: 38 47.850 1.982 0.945 0.919 1.000 0.541 CA 1.439 38 residues pruned to eliminate duplicates Z: 19 24.546 1.988 0.793 0.828 0.944 0.889 CB 1.294 19 residues pruned to eliminate duplicates Z: 29 37.878 1.940 1.162 0.911 0.929 0.357 CB 1.303 29 residues pruned to eliminate duplicates Z: 32 30.421 1.991 0.629 0.883 0.935 0.710 CA 1.301 32 residues pruned to eliminate duplicates Z: 38 32.790 1.892 0.684 0.875 0.946 0.568 CB 1.300 36 residues pruned to eliminate duplicates Z: 35 41.985 1.986 0.835 0.952 0.971 0.824 CA 1.401 35 residues pruned to eliminate duplicates Z: 19 26.996 1.866 0.780 0.885 1.000 0.889 CB 1.383 18 residues pruned to eliminate duplicates Z: 18 26.113 1.963 0.907 0.856 0.941 0.824 CB 1.326 18 residues pruned to eliminate duplicates Z: 35 41.805 1.960 0.796 0.923 1.000 0.676 CB 1.431 37 residues pruned to eliminate duplicates Z: 24 24.929 1.824 0.693 0.886 1.000 0.870 CA 1.215 24 residues pruned to eliminate duplicates Z: 39 49.163 1.958 1.083 0.933 0.974 0.526 CB 1.401 39 residues pruned to eliminate duplicates Z: 39 48.237 1.981 1.047 0.926 0.974 0.474 CB 1.390 39 residues pruned to eliminate duplicates Z: 13 19.528 1.877 0.948 0.897 1.000 0.750 CA 1.103 12 residues pruned to eliminate duplicates Z: 38 35.890 1.922 0.541 0.919 1.000 0.811 CB 1.404 35 residues pruned to eliminate duplicates Z: 27 25.686 1.942 0.377 0.873 0.962 0.769 CA 1.426 27 residues pruned to eliminate duplicates Z: 37 38.947 1.926 0.868 0.918 0.944 0.528 CB 1.347 37 residues pruned to eliminate duplicates Z: 37 37.790 1.963 0.644 0.926 0.972 0.750 CB 1.408 37 residues pruned to eliminate duplicates Z: 26 38.047 1.926 1.014 0.952 1.000 0.640 CA 1.352 27 residues pruned to eliminate duplicates Z: 36 39.889 1.961 0.707 0.931 1.000 0.714 CB 1.408 36 residues pruned to eliminate duplicates Z: 31 32.744 1.909 0.716 0.914 1.000 0.800 CA 1.290 31 residues pruned to eliminate duplicates Z: 26 23.327 1.862 0.468 0.910 0.960 0.840 CA 1.261 26 residues pruned to eliminate duplicates Z: 19 22.469 1.876 0.917 0.855 0.889 0.833 CB 1.222 19 residues pruned to eliminate duplicates Z: 24 25.095 1.909 0.481 0.951 0.957 0.783 CA 1.333 24 residues pruned to eliminate duplicates Z: 37 33.959 1.936 0.568 0.912 0.944 0.806 CB 1.397 37 residues pruned to eliminate duplicates Z: 39 30.893 1.878 0.528 0.892 1.000 0.789 CA 1.254 39 residues pruned to eliminate duplicates Z: 39 56.882 2.002 1.142 0.945 1.000 0.684 CB 1.489 39 residues pruned to eliminate duplicates Z: 20 24.285 1.953 0.703 0.785 0.947 0.842 CB 1.376 20 residues pruned to eliminate duplicates Z: 26 26.105 1.920 0.508 0.954 1.000 0.920 CA 1.240 26 residues pruned to eliminate duplicates Z: 37 35.776 1.920 0.632 0.910 1.000 0.778 CB 1.349 37 residues pruned to eliminate duplicates Z: 15 24.077 1.969 0.599 0.839 1.000 0.786 CB 1.527 15 residues pruned to eliminate duplicates Z: 16 19.068 1.903 0.476 0.829 0.867 0.867 CA 1.522 16 residues pruned to eliminate duplicates Z: 24 27.458 1.909 0.788 0.941 0.913 0.565 CA 1.275 24 residues pruned to eliminate duplicates Z: 20 23.266 1.785 0.883 0.871 0.895 0.789 CA 1.295 20 residues pruned to eliminate duplicates Z: 19 22.271 1.991 0.792 0.784 0.889 0.667 CB 1.289 19 residues pruned to eliminate duplicates Z: 38 37.258 1.930 0.603 0.903 1.000 0.892 CB 1.412 38 residues pruned to eliminate duplicates Z: 36 36.085 1.919 0.584 0.905 1.000 0.829 CB 1.428 36 residues pruned to eliminate duplicates Z: 6 5.346 1.777 0.349 0.597 0.800 0.800 CA 1.137 Z: 19 21.585 1.915 0.550 0.797 1.000 0.833 CB 1.322 19 residues pruned to eliminate duplicates Z: 37 39.251 1.940 0.799 0.923 0.972 0.806 CB 1.355 37 residues pruned to eliminate duplicates Z: 19 20.673 1.804 0.617 0.866 0.944 0.722 CA 1.294 19 residues pruned to eliminate duplicates Z: 39 37.273 1.928 0.585 0.939 1.000 0.868 CA 1.375 39 residues pruned to eliminate duplicates Z: 36 45.423 1.992 0.784 0.924 1.000 0.714 CA 1.518 36 residues pruned to eliminate duplicates Z: 26 36.258 1.922 0.945 0.937 1.000 0.720 CA 1.350 26 residues pruned to eliminate duplicates Z: 13 19.181 1.885 0.724 0.938 1.000 1.000 CA 1.185 13 residues pruned to eliminate duplicates Z: 17 21.067 1.899 0.731 0.916 1.000 0.688 CA 1.131 17 residues pruned to eliminate duplicates Z: 15 24.041 1.975 0.943 0.900 0.929 0.500 CA 1.288 15 residues pruned to eliminate duplicates Z: 29 40.095 1.938 0.993 0.937 1.000 0.786 CB 1.366 29 residues pruned to eliminate duplicates Z: 17 34.560 2.039 0.936 0.948 1.000 0.688 CA 1.512 17 residues pruned to eliminate duplicates Z: 22 35.598 1.965 1.058 0.925 0.952 0.667 CA 1.416 22 residues pruned to eliminate duplicates Z: 11 10.734 1.614 0.430 0.858 1.000 0.700 CB 1.083 11 residues pruned to eliminate duplicates Z: 37 31.327 1.908 0.481 0.922 0.972 0.750 CB 1.337 37 residues pruned to eliminate duplicates Z: 37 38.458 1.876 0.785 0.899 0.972 0.611 CB 1.408 37 residues pruned to eliminate duplicates Z: 38 48.168 2.003 1.061 0.935 0.919 0.514 CB 1.455 38 residues pruned to eliminate duplicates Z: 37 36.911 1.947 0.594 0.934 0.972 0.722 CB 1.423 37 residues pruned to eliminate duplicates Z: 37 34.089 1.913 0.526 0.921 0.972 0.778 CB 1.409 37 residues pruned to eliminate duplicates Z: 38 35.853 1.905 0.598 0.930 1.000 0.865 CB 1.354 38 residues pruned to eliminate duplicates Z: 23 32.335 1.912 0.922 0.905 0.955 0.682 CA 1.399 23 residues pruned to eliminate duplicates Z: 19 22.161 1.846 0.654 0.808 1.000 0.944 CB 1.307 19 residues pruned to eliminate duplicates Z: 18 20.193 1.888 0.512 0.910 0.941 0.824 CA 1.293 18 residues pruned to eliminate duplicates Z: 27 22.940 1.872 0.694 0.803 0.885 0.731 CA 1.231 27 residues pruned to eliminate duplicates Z: 37 40.515 1.886 0.941 0.923 0.944 0.639 CB 1.373 37 residues pruned to eliminate duplicates Z: 17 18.470 1.879 0.353 0.842 0.938 0.812 CA 1.444 17 residues pruned to eliminate duplicates Z: 36 36.635 1.952 0.655 0.931 1.000 0.771 CB 1.340 36 residues pruned to eliminate duplicates Z: 39 36.347 1.962 0.658 0.923 0.974 0.868 CA 1.308 39 residues pruned to eliminate duplicates Z: 11 7.691 1.632 0.139 0.519 1.000 0.600 CB 1.283 10 residues pruned to eliminate duplicates Z: 30 32.650 1.877 0.708 0.925 1.000 0.724 CB 1.327 30 residues pruned to eliminate duplicates Z: 6 3.423 1.680 0.381 0.498 0.600 0.600 CB 1.102 Z: 6 5.446 1.460 0.808 0.505 1.000 0.800 N 0.918 Z: 22 14.424 1.776 0.463 0.523 1.000 0.619 CA 1.185 39 residues pruned to eliminate duplicates Z: 8 4.312 1.527 0.241 0.622 0.857 0.714 CB 0.894 Z: 35 26.743 1.830 0.729 0.665 0.912 0.588 CB 1.364 35 residues pruned to eliminate duplicates Z: 31 25.987 1.822 0.990 0.777 0.933 0.700 CB 1.098 31 residues pruned to eliminate duplicates Z: 27 28.076 1.909 0.630 0.912 0.962 0.769 CA 1.303 27 residues pruned to eliminate duplicates Z: 11 12.468 1.608 0.599 0.874 0.900 0.800 CB 1.240 11 residues pruned to eliminate duplicates Z: 22 23.303 1.862 0.632 0.912 1.000 0.762 CB 1.186 22 residues pruned to eliminate duplicates Z: 14 9.236 1.555 0.282 0.932 1.000 0.923 CA 0.898 14 residues pruned to eliminate duplicates Z: 27 37.763 2.030 0.881 0.893 0.923 0.808 CB 1.508 27 residues pruned to eliminate duplicates Z: 16 11.021 1.581 0.853 0.871 0.867 0.600 CB 0.818 16 residues pruned to eliminate duplicates Z: 7 6.037 1.565 0.362 0.695 0.833 0.833 CB 1.161 Z: 25 34.554 1.897 1.025 0.895 1.000 0.667 CA 1.316 25 residues pruned to eliminate duplicates Z: 23 32.905 1.895 0.962 0.878 0.955 0.500 CA 1.434 23 residues pruned to eliminate duplicates Z: 7 4.676 1.424 0.440 0.409 0.833 0.667 CA 1.230 Z: 31 17.975 1.817 0.125 0.917 1.000 0.833 CA 1.133 31 residues pruned to eliminate duplicates Z: 37 32.911 1.927 0.393 0.927 0.972 0.861 CA 1.472 37 residues pruned to eliminate duplicates Z: 42 31.570 1.856 0.642 0.855 0.951 0.634 CB 1.255 42 residues pruned to eliminate duplicates Z: 26 27.028 1.921 0.620 0.934 1.000 0.920 CA 1.212 26 residues pruned to eliminate duplicates Z: 34 32.207 1.940 0.555 0.938 0.970 0.909 CA 1.333 34 residues pruned to eliminate duplicates Z: 23 36.242 1.923 1.139 0.925 0.955 0.500 CB 1.381 23 residues pruned to eliminate duplicates Z: 35 49.074 2.026 1.145 0.935 0.971 0.500 CB 1.390 35 residues pruned to eliminate duplicates Z: 27 33.458 1.887 0.961 0.923 1.000 0.769 CA 1.246 27 residues pruned to eliminate duplicates Z: 12 4.608 1.699 -0.052 0.382 0.818 0.545 CA 1.196 Z: 10 2.489 1.442 0.731 0.501 0.889 0.889 CB 0.373 Z: 13 8.928 1.704 0.383 0.607 0.833 0.750 CA 1.185 13 residues pruned to eliminate duplicates Z: 7 5.103 1.727 0.360 0.676 0.667 0.667 CB 1.131 7 residues pruned to eliminate duplicates Z: 30 24.415 1.887 0.622 0.920 0.931 0.724 CB 1.121 30 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 4.931 1.745 0.023 0.413 0.900 0.700 CA 1.063 10 residues pruned to eliminate duplicates Z: 6 3.324 1.573 0.405 0.265 1.000 0.600 CA 0.880 6 residues pruned to eliminate duplicates Z: 9 9.428 1.925 0.310 0.417 1.000 0.625 CA 1.442 10 residues pruned to eliminate duplicates 6 1.671 1.377 0.458 0.100 0.600 0.400 O 1.034 ? Z: 38 25.602 1.816 0.279 0.892 1.000 0.703 CA 1.302 38 residues pruned to eliminate duplicates Z: 36 21.236 1.812 0.576 0.647 0.886 0.629 CB 1.237 36 residues pruned to eliminate duplicates Z: 8 3.342 1.513 0.220 0.439 0.714 0.429 CB 1.020 8 residues pruned to eliminate duplicates Z: 11 9.515 1.667 0.365 0.732 0.900 0.700 CA 1.192 11 residues pruned to eliminate duplicates Z: 15 8.570 1.604 0.430 0.553 0.857 0.429 CB 1.106 15 residues pruned to eliminate duplicates Z: 19 14.670 1.812 0.432 0.717 0.833 0.556 CB 1.313 19 residues pruned to eliminate duplicates Z: 20 22.389 1.868 0.598 0.888 0.947 0.684 CB 1.309 20 residues pruned to eliminate duplicates Z: 15 15.971 1.897 0.488 0.795 0.929 0.929 CA 1.257 15 residues pruned to eliminate duplicates Z: 53 39.857 1.961 0.590 0.823 0.942 0.692 CB 1.422 51 residues pruned to eliminate duplicates Z: 37 30.466 1.902 0.421 0.920 1.000 0.750 CB 1.323 37 residues pruned to eliminate duplicates Z: 35 32.086 1.941 0.760 0.765 0.912 0.588 CB 1.396 35 residues pruned to eliminate duplicates Z: 75 46.046 1.942 0.724 0.764 0.932 0.635 CB 1.356 75 residues pruned to eliminate duplicates Z: 38 35.286 1.912 0.570 0.914 1.000 0.730 CB 1.367 38 residues pruned to eliminate duplicates Z: 36 30.487 1.916 0.694 0.770 0.914 0.657 CB 1.368 36 residues pruned to eliminate duplicates Z: 28 27.560 1.925 0.636 0.795 0.963 0.852 CA 1.350 28 residues pruned to eliminate duplicates Z: 39 27.514 1.895 0.659 0.704 0.895 0.737 CB 1.317 39 residues pruned to eliminate duplicates Z: 108 50.400 1.925 0.624 0.720 0.925 0.673 CB 1.381 110 residues pruned to eliminate duplicates Z: 31 40.026 1.999 0.807 0.902 1.000 0.833 CB 1.443 31 residues pruned to eliminate duplicates Z: 35 33.642 1.958 0.799 0.780 0.882 0.647 CB 1.450 35 residues pruned to eliminate duplicates Z: 36 31.212 1.894 0.779 0.773 0.914 0.629 CB 1.346 36 residues pruned to eliminate duplicates Z: 34 33.830 1.945 0.788 0.799 0.939 0.697 CB 1.388 34 residues pruned to eliminate duplicates Z: 36 28.253 1.912 0.666 0.748 0.914 0.657 CB 1.313 36 residues pruned to eliminate duplicates Z: 61 36.862 1.920 0.674 0.710 0.883 0.717 CB 1.385 61 residues pruned to eliminate duplicates Z: 27 27.077 1.992 0.529 0.793 0.962 0.577 CB 1.402 27 residues pruned to eliminate duplicates Z: 32 31.758 2.006 0.602 0.853 0.903 0.774 CB 1.453 32 residues pruned to eliminate duplicates Z: 79 50.241 1.957 0.695 0.770 0.936 0.744 CB 1.443 79 residues pruned to eliminate duplicates Z: 20 18.373 1.982 0.452 0.783 0.895 0.789 CB 1.276 20 residues pruned to eliminate duplicates Z: 56 42.462 1.957 0.667 0.833 0.964 0.855 CB 1.366 56 residues pruned to eliminate duplicates Z: 29 25.770 1.937 0.473 0.754 0.964 0.679 CB 1.412 29 residues pruned to eliminate duplicates Z: 59 38.008 1.910 0.635 0.736 0.931 0.672 CB 1.389 59 residues pruned to eliminate duplicates Z: 34 34.399 1.958 0.668 0.830 0.970 0.667 CB 1.421 34 residues pruned to eliminate duplicates Z: 122 59.614 1.940 0.652 0.784 0.909 0.760 CA 1.448 122 residues pruned to eliminate duplicates Z: 112 61.156 1.979 0.674 0.805 0.919 0.721 CB 1.461 112 residues pruned to eliminate duplicates Z: 45 32.889 1.874 0.743 0.671 0.932 0.568 CB 1.392 45 residues pruned to eliminate duplicates Z: 100 59.059 1.968 0.728 0.807 0.949 0.707 CB 1.406 100 residues pruned to eliminate duplicates Z: 65 47.390 1.980 0.702 0.794 0.969 0.688 CB 1.403 65 residues pruned to eliminate duplicates Z: 29 31.000 1.967 0.747 0.803 0.929 0.643 CB 1.409 29 residues pruned to eliminate duplicates Z: 48 42.008 1.984 0.715 0.818 0.957 0.723 CB 1.427 48 residues pruned to eliminate duplicates Z: 54 40.932 1.969 0.508 0.819 0.981 0.792 CB 1.463 54 residues pruned to eliminate duplicates Z: 52 35.098 1.946 0.660 0.737 0.863 0.608 CB 1.425 52 residues pruned to eliminate duplicates Z: 121 66.192 1.964 0.656 0.822 0.967 0.692 CA 1.454 121 residues pruned to eliminate duplicates Z: 100 59.306 1.945 0.756 0.774 0.960 0.727 CA 1.428 100 residues pruned to eliminate duplicates Z: 57 43.698 1.945 0.800 0.809 0.893 0.554 CB 1.427 57 residues pruned to eliminate duplicates Z: 55 45.444 1.967 0.783 0.830 0.963 0.722 CB 1.377 55 residues pruned to eliminate duplicates Z: 52 36.024 1.957 0.717 0.757 0.902 0.686 CB 1.324 52 residues pruned to eliminate duplicates Z: 84 52.062 1.932 0.723 0.789 0.940 0.687 CB 1.417 84 residues pruned to eliminate duplicates Z: 72 42.208 1.902 0.681 0.742 0.915 0.761 CB 1.377 72 residues pruned to eliminate duplicates Z: 81 50.312 1.971 0.644 0.783 0.950 0.738 CA 1.425 81 residues pruned to eliminate duplicates Z: 95 54.104 1.987 0.714 0.787 0.947 0.766 CB 1.345 95 residues pruned to eliminate duplicates Z: 18 31.207 2.020 0.954 0.862 1.000 0.882 CB 1.408 18 residues pruned to eliminate duplicates Z: 59 40.498 1.893 0.797 0.748 0.948 0.690 CB 1.321 59 residues pruned to eliminate duplicates Z: 40 32.209 1.893 0.828 0.703 0.897 0.538 CB 1.381 40 residues pruned to eliminate duplicates Z: 52 38.709 1.922 0.715 0.761 0.961 0.647 CB 1.357 52 residues pruned to eliminate duplicates Z: 56 42.037 1.957 0.747 0.787 0.927 0.764 CB 1.389 56 residues pruned to eliminate duplicates Z: 56 41.859 1.946 0.800 0.790 0.909 0.727 CB 1.373 56 residues pruned to eliminate duplicates Z: 102 52.317 1.930 0.631 0.731 0.941 0.663 CB 1.428 102 residues pruned to eliminate duplicates Z: 61 42.166 1.951 0.695 0.734 0.950 0.683 CA 1.404 61 residues pruned to eliminate duplicates Z: 10 8.088 1.805 0.627 0.613 0.889 0.667 CB 0.927 10 residues pruned to eliminate duplicates Z: 48 39.907 1.922 0.785 0.782 0.957 0.766 CB 1.382 48 residues pruned to eliminate duplicates Z: 107 63.156 1.953 0.731 0.790 0.972 0.745 CB 1.448 107 residues pruned to eliminate duplicates Z: 21 21.978 1.943 0.683 0.794 0.900 0.750 CA 1.291 21 residues pruned to eliminate duplicates Z: 84 52.683 1.928 0.775 0.793 0.940 0.759 CB 1.391 84 residues pruned to eliminate duplicates Z: 26 26.355 1.932 0.675 0.718 0.960 0.760 CB 1.393 26 residues pruned to eliminate duplicates Z: 19 12.893 1.727 0.809 0.480 0.778 0.333 CA 1.277 19 residues pruned to eliminate duplicates Z: 67 46.680 1.965 0.661 0.869 0.955 0.742 CA 1.347 67 residues pruned to eliminate duplicates Z: 19 18.363 1.952 0.750 0.735 0.833 0.833 CA 1.231 19 residues pruned to eliminate duplicates Z: 22 23.289 1.950 0.684 0.798 0.905 0.714 CA 1.318 22 residues pruned to eliminate duplicates Z: 67 55.224 1.989 0.811 0.805 1.000 0.758 CB 1.446 67 residues pruned to eliminate duplicates Z: 29 17.946 1.864 0.572 0.578 0.857 0.607 CA 1.253 29 residues pruned to eliminate duplicates Z: 65 47.473 1.955 0.711 0.795 0.984 0.703 CA 1.392 65 residues pruned to eliminate duplicates Z: 22 12.075 1.847 0.189 0.583 0.810 0.524 CA 1.369 22 residues pruned to eliminate duplicates Z: 68 47.880 1.936 0.685 0.816 1.000 0.791 CA 1.363 68 residues pruned to eliminate duplicates Z: 76 47.803 1.921 0.763 0.744 0.947 0.747 CB 1.384 76 residues pruned to eliminate duplicates Z: 69 44.861 1.909 0.694 0.789 0.956 0.824 CA 1.366 69 residues pruned to eliminate duplicates Z: 83 47.435 1.934 0.698 0.741 0.951 0.634 CB 1.351 83 residues pruned to eliminate duplicates Z: 48 47.356 1.985 0.778 0.865 1.000 0.872 CA 1.434 48 residues pruned to eliminate duplicates Z: 46 34.228 2.000 0.534 0.809 0.889 0.756 CA 1.429 46 residues pruned to eliminate duplicates Z: 124 62.484 1.922 0.670 0.812 0.927 0.764 CA 1.443 124 residues pruned to eliminate duplicates Z: 45 37.350 1.949 0.803 0.838 0.886 0.659 CB 1.352 45 residues pruned to eliminate duplicates Z: 56 55.710 2.037 0.798 0.881 0.982 0.855 CB 1.513 56 residues pruned to eliminate duplicates Z: 70 45.929 1.919 0.753 0.727 0.957 0.652 CB 1.400 70 residues pruned to eliminate duplicates Z: 41 39.469 1.974 0.898 0.774 0.975 0.725 CB 1.340 41 residues pruned to eliminate duplicates Z: 48 41.760 1.937 0.921 0.791 0.957 0.702 CB 1.324 48 residues pruned to eliminate duplicates Z: 40 32.660 1.961 0.830 0.804 0.846 0.718 CB 1.321 40 residues pruned to eliminate duplicates Z: 66 56.617 1.979 0.922 0.882 0.923 0.723 CA 1.447 66 residues pruned to eliminate duplicates Z: 98 50.901 1.926 0.748 0.700 0.907 0.639 CB 1.410 98 residues pruned to eliminate duplicates Z: 33 30.637 2.005 0.583 0.788 0.906 0.750 CB 1.462 33 residues pruned to eliminate duplicates Z: 53 50.468 2.030 0.882 0.904 0.942 0.654 CB 1.385 53 residues pruned to eliminate duplicates Z: 29 34.053 2.031 0.763 0.801 0.964 0.786 CA 1.432 29 residues pruned to eliminate duplicates Z: 20 24.407 1.960 0.769 0.744 0.895 0.684 CA 1.451 20 residues pruned to eliminate duplicates Z: 62 50.693 1.963 0.752 0.843 1.000 0.705 CB 1.405 62 residues pruned to eliminate duplicates Z: 19 26.042 2.037 0.718 0.778 0.944 0.778 CB 1.454 19 residues pruned to eliminate duplicates Z: 99 59.730 1.954 0.796 0.778 0.949 0.694 CB 1.418 99 residues pruned to eliminate duplicates Z: 106 67.046 1.980 0.806 0.799 0.971 0.771 CB 1.449 106 residues pruned to eliminate duplicates Z: 74 47.689 1.947 0.757 0.760 0.959 0.671 CB 1.351 74 residues pruned to eliminate duplicates Z: 26 21.333 1.943 0.805 0.670 0.840 0.480 CB 1.238 26 residues pruned to eliminate duplicates Z: 68 50.894 1.975 0.869 0.822 0.985 0.657 CB 1.293 68 residues pruned to eliminate duplicates Z: 27 36.717 2.094 0.895 0.859 0.962 0.615 CB 1.389 27 residues pruned to eliminate duplicates Z: 28 32.364 2.078 0.793 0.826 0.889 0.667 CA 1.418 28 residues pruned to eliminate duplicates Z: 43 40.175 1.914 0.804 0.824 0.976 0.667 CB 1.389 43 residues pruned to eliminate duplicates Z: 18 29.552 2.059 1.209 0.828 0.941 0.588 CB 1.261 18 residues pruned to eliminate duplicates Z: 38 47.574 2.019 1.192 0.826 0.919 0.486 CB 1.450 38 residues pruned to eliminate duplicates Z: 41 43.760 1.939 0.913 0.832 0.975 0.525 CA 1.436 41 residues pruned to eliminate duplicates Z: 42 43.163 1.951 1.013 0.808 0.951 0.561 CB 1.380 42 residues pruned to eliminate duplicates Z: 35 34.621 1.963 1.186 0.755 0.824 0.382 CB 1.338 35 residues pruned to eliminate duplicates Z: 38 50.886 2.031 1.004 0.885 1.000 0.568 CB 1.484 38 residues pruned to eliminate duplicates Z: 59 51.463 1.952 1.005 0.851 0.966 0.586 CB 1.324 59 residues pruned to eliminate duplicates Z: 43 48.801 1.949 1.040 0.866 0.952 0.595 CA 1.456 43 residues pruned to eliminate duplicates Z: 31 44.462 2.035 1.050 0.902 0.967 0.533 CB 1.436 31 residues pruned to eliminate duplicates Z: 39 46.543 2.005 1.132 0.848 0.947 0.579 CB 1.383 39 residues pruned to eliminate duplicates Z: 42 47.747 1.968 1.099 0.855 0.951 0.439 CB 1.401 42 residues pruned to eliminate duplicates Z: 41 49.957 1.983 1.136 0.847 0.950 0.625 CB 1.457 42 residues pruned to eliminate duplicates Z: 34 47.959 2.010 1.147 0.942 1.000 0.576 CB 1.342 34 residues pruned to eliminate duplicates Z: 16 21.412 1.725 0.918 0.789 0.933 0.600 CB 1.389 15 residues pruned to eliminate duplicates Z: 27 33.100 1.939 1.242 0.909 0.846 0.385 CB 1.253 27 residues pruned to eliminate duplicates Z: 27 33.977 1.968 1.147 0.878 0.846 0.385 CB 1.353 27 residues pruned to eliminate duplicates Z: 41 44.098 1.945 1.070 0.802 0.925 0.475 CA 1.438 41 residues pruned to eliminate duplicates Z: 13 11.097 1.857 0.797 0.695 0.667 0.583 CA 1.205 13 residues pruned to eliminate duplicates Z: 40 45.221 1.986 1.115 0.848 0.923 0.487 CB 1.385 40 residues pruned to eliminate duplicates Z: 27 26.750 1.873 0.981 0.775 0.846 0.385 CA 1.311 27 residues pruned to eliminate duplicates Z: 66 54.649 1.948 1.043 0.817 0.969 0.523 CB 1.334 66 residues pruned to eliminate duplicates Z: 13 14.405 1.718 0.846 0.676 0.833 0.667 CA 1.338 13 residues pruned to eliminate duplicates Z: 20 15.093 1.835 0.802 0.657 0.789 0.421 CB 1.147 20 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 9 B: 129 CC for partial structure against native data = 51.67 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.384, Connect. = 0.658 for dens.mod. cycle 1 = 0.306, Contrast = 0.444, Connect. = 0.686 for dens.mod. cycle 2 = 0.309, Contrast = 0.600, Connect. = 0.743 for dens.mod. cycle 3 = 0.308, Contrast = 0.569, Connect. = 0.735 for dens.mod. cycle 4 = 0.309, Contrast = 0.602, Connect. = 0.742 for dens.mod. cycle 5 = 0.309, Contrast = 0.589, Connect. = 0.740 for dens.mod. cycle 6 = 0.309, Contrast = 0.599, Connect. = 0.743 for dens.mod. cycle 7 = 0.309, Contrast = 0.594, Connect. = 0.742 for dens.mod. cycle 8 = 0.309, Contrast = 0.597, Connect. = 0.743 for dens.mod. cycle 9 = 0.309, Contrast = 0.594, Connect. = 0.743 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.11 - 4.03 - 3.32 - 3.05 - 2.85 - 2.69 - 2.56 - 2.46 - 2.37 - 2.29 0.682 0.754 0.807 0.657 0.619 0.660 0.673 0.678 0.701 0.685 0.819 0.888 0.967 0.816 0.769 0.838 0.842 0.845 0.878 0.885 N 827 820 838 821 819 841 844 783 819 812 Estimated mean FOM = 0.692 Pseudo-free CC = 70.94 % Best trace (cycle 4 with CC 51.67%) was saved as ./2etd-2.3-parrot-hancs/2etd-2.3-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.0 - FFTs and peak-searches 2.5 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 202.3 - Tripeptide search 2699.1 - Chain tracing 0.0 - NCS analysis 1.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:50:39 Total time: 2907.19 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 48.67 Used memory is bytes: 2889128