++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:58:53 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: ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.ins Phases from ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.phi Native data from ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.hkl Listing output to ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.lst Phases output to ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.phs Poly-Ala trace output to ./2od4-1.7-parrot-noncs/2od4-1.7-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 22447 Reflections read from file ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.phi 22447 Reflections read from file ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.hkl 22447 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by 0.004137h^2 -0.000181k^2 -0.000782l^2 +0.000000kl +0.001288hl +0.000000hk 236 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 64 x 256 x 39 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|> = 0.605 ** -f missing ?? ** = 0.300, Contrast = 0.321, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.398, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.498, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.527, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.577, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1265 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 37.074 2.075 1.258 0.885 0.950 0.850 CB 1.344 B: 7 18.817 2.186 0.585 0.891 1.000 1.000 CB 1.594 C: 23 32.965 1.992 1.002 0.900 0.955 0.591 CB 1.319 7 residues pruned to eliminate duplicates D: 14 26.107 2.095 0.959 0.888 0.923 0.923 CB 1.377 E: 22 29.730 2.018 0.976 0.899 0.952 0.667 CB 1.221 22 residues pruned to eliminate duplicates F: 15 15.485 2.055 0.635 0.504 0.857 0.500 CB 1.432 G: 10 24.901 2.099 0.680 0.881 1.000 0.889 CA 1.705 10 residues pruned to eliminate duplicates H: 94 43.114 1.972 0.712 0.628 0.925 0.667 CB 1.270 37 residues pruned to eliminate duplicates I: 21 32.024 2.021 0.849 0.892 0.950 0.600 CB 1.450 21 residues pruned to eliminate duplicates J: 14 28.486 2.180 0.657 0.942 1.000 0.846 CB 1.517 14 residues pruned to eliminate duplicates K: 23 29.612 1.953 0.715 0.910 0.955 0.773 CB 1.400 23 residues pruned to eliminate duplicates L: 11 19.043 2.040 1.025 0.749 0.900 0.900 CB 1.297 M: 14 27.101 2.108 0.759 0.927 1.000 0.846 CB 1.421 14 residues pruned to eliminate duplicates N: 22 31.562 2.075 0.641 0.862 1.000 0.762 CB 1.485 O: 76 49.926 2.083 0.938 0.629 0.947 0.707 CB 1.337 79 residues pruned to eliminate duplicates P: 13 25.658 2.145 0.693 0.938 1.000 1.000 CB 1.418 13 residues pruned to eliminate duplicates Q: 12 27.896 2.192 1.052 0.942 1.000 0.818 CB 1.297 12 residues pruned to eliminate duplicates R: 22 32.546 2.087 0.727 0.889 1.000 0.762 CB 1.419 22 residues pruned to eliminate duplicates S: 48 34.851 2.012 0.776 0.598 0.957 0.723 CB 1.353 24 residues pruned to eliminate duplicates T: 11 12.525 1.859 1.218 0.556 0.900 0.700 CB 1.010 11 residues pruned to eliminate duplicates U: 13 11.433 1.903 0.767 0.452 0.917 0.583 CB 1.125 11 residues pruned to eliminate duplicates V: 13 28.131 2.091 1.149 0.917 1.000 0.833 CB 1.276 13 residues pruned to eliminate duplicates W: 32 32.278 2.054 0.810 0.665 0.968 0.581 CB 1.382 32 residues pruned to eliminate duplicates X: 21 27.207 2.093 0.407 0.884 1.000 0.850 CB 1.493 21 residues pruned to eliminate duplicates Y: 29 34.365 2.087 0.932 0.673 0.964 0.786 CB 1.424 26 residues pruned to eliminate duplicates Z: 10 17.067 2.070 0.488 0.837 0.778 0.444 C 1.775 10 residues pruned to eliminate duplicates Z: 37 40.175 2.115 0.852 0.781 0.972 0.806 CB 1.372 37 residues pruned to eliminate duplicates Z: 37 32.808 2.072 1.013 0.597 0.944 0.806 CB 1.265 37 residues pruned to eliminate duplicates Z: 23 31.964 1.958 0.851 0.926 1.000 0.818 CB 1.318 23 residues pruned to eliminate duplicates Z: 14 19.780 1.915 0.904 0.693 0.923 0.692 CB 1.366 13 residues pruned to eliminate duplicates Z: 23 24.056 1.922 0.730 0.909 0.955 0.864 CB 1.147 23 residues pruned to eliminate duplicates Z: 28 35.778 2.089 0.887 0.761 0.963 0.963 CB 1.440 28 residues pruned to eliminate duplicates Z: 12 14.445 1.844 0.620 0.842 0.818 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 22 28.204 1.980 0.798 0.850 0.952 0.810 CB 1.345 22 residues pruned to eliminate duplicates Z: 21 43.438 2.132 1.085 0.904 0.950 0.450 CB 1.638 21 residues pruned to eliminate duplicates Z: 13 10.772 1.976 0.753 0.391 0.833 0.667 CB 1.210 13 residues pruned to eliminate duplicates Z: 23 29.437 2.020 0.659 0.855 0.955 0.727 CB 1.448 23 residues pruned to eliminate duplicates Z: 42 40.121 2.078 0.843 0.643 1.000 0.659 CB 1.430 47 residues pruned to eliminate duplicates Z: 13 22.989 1.905 0.623 0.820 1.000 0.750 CA 1.626 13 residues pruned to eliminate duplicates Z: 22 28.971 1.951 0.860 0.895 0.952 0.619 CB 1.311 22 residues pruned to eliminate duplicates Z: 36 41.395 2.126 0.868 0.801 0.943 0.714 CB 1.437 36 residues pruned to eliminate duplicates Z: 23 27.377 1.934 0.982 0.880 0.909 0.318 CB 1.214 23 residues pruned to eliminate duplicates Z: 22 32.173 2.024 0.747 0.875 1.000 0.714 CB 1.444 22 residues pruned to eliminate duplicates Z: 11 11.535 1.971 0.751 0.467 1.000 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 17 16.991 1.950 1.010 0.423 0.938 0.562 CB 1.253 15 residues pruned to eliminate duplicates Z: 29 33.140 1.951 0.946 0.720 0.964 0.786 CB 1.402 29 residues pruned to eliminate duplicates Z: 31 29.958 2.043 0.634 0.713 1.000 0.600 CB 1.351 34 residues pruned to eliminate duplicates Z: 50 37.494 1.957 0.881 0.604 0.959 0.735 CB 1.374 45 residues pruned to eliminate duplicates Z: 23 28.531 1.939 0.729 0.912 0.955 0.818 CB 1.347 23 residues pruned to eliminate duplicates Z: 15 22.476 2.035 0.662 0.852 0.929 0.929 CB 1.414 15 residues pruned to eliminate duplicates Z: 7 3.009 1.534 0.574 0.522 0.667 0.500 CA 0.746 7 residues pruned to eliminate duplicates Z: 21 31.200 2.002 1.046 0.878 0.950 0.450 CB 1.301 21 residues pruned to eliminate duplicates Z: 22 30.869 2.040 0.705 0.870 0.952 0.762 CB 1.484 22 residues pruned to eliminate duplicates Z: 43 33.860 2.070 0.654 0.650 0.929 0.667 CB 1.429 43 residues pruned to eliminate duplicates Z: 11 21.770 2.123 0.455 0.905 1.000 0.900 CB 1.587 11 residues pruned to eliminate duplicates Z: 15 13.230 1.881 0.588 0.589 1.000 0.643 CB 1.087 15 residues pruned to eliminate duplicates Z: 20 18.560 2.014 0.654 0.530 1.000 0.789 CB 1.241 20 residues pruned to eliminate duplicates Z: 22 28.795 1.977 0.818 0.881 0.952 0.810 CB 1.329 22 residues pruned to eliminate duplicates Z: 29 31.034 2.078 0.765 0.720 0.929 0.893 CB 1.411 29 residues pruned to eliminate duplicates Z: 14 14.914 1.882 0.669 0.527 0.923 0.615 CA 1.388 13 residues pruned to eliminate duplicates Z: 22 35.517 2.111 0.789 0.875 1.000 0.810 CB 1.492 22 residues pruned to eliminate duplicates Z: 22 25.440 2.037 0.488 0.899 1.000 0.857 CB 1.310 22 residues pruned to eliminate duplicates Z: 10 10.315 1.783 0.154 0.896 0.889 0.556 CB 1.347 10 residues pruned to eliminate duplicates Z: 55 35.336 1.988 0.907 0.622 0.907 0.667 CB 1.246 55 residues pruned to eliminate duplicates Z: 22 40.688 2.058 1.011 0.918 0.952 0.857 CB 1.588 22 residues pruned to eliminate duplicates Z: 14 31.340 2.103 1.162 0.917 0.923 0.615 CB 1.461 14 residues pruned to eliminate duplicates Z: 22 29.778 1.940 0.970 0.873 0.952 0.571 CB 1.300 22 residues pruned to eliminate duplicates Z: 14 31.046 2.156 1.154 0.925 1.000 0.923 CB 1.301 14 residues pruned to eliminate duplicates Z: 22 33.732 2.041 1.279 0.932 0.952 0.571 CB 1.161 22 residues pruned to eliminate duplicates Z: 10 24.702 2.087 0.967 0.914 0.889 0.667 CB 1.596 10 residues pruned to eliminate duplicates Z: 22 40.322 1.999 1.226 0.909 0.952 0.571 CB 1.474 22 residues pruned to eliminate duplicates Z: 21 25.081 2.067 0.349 0.885 1.000 0.900 CB 1.453 21 residues pruned to eliminate duplicates Z: 21 25.520 1.966 0.584 0.846 1.000 0.650 CB 1.362 21 residues pruned to eliminate duplicates Z: 11 24.733 2.145 0.898 0.902 0.900 0.800 CB 1.523 11 residues pruned to eliminate duplicates Z: 21 29.682 2.099 0.558 0.886 1.000 0.650 CB 1.464 21 residues pruned to eliminate duplicates Z: 38 32.872 2.000 0.785 0.699 0.973 0.838 CB 1.297 37 residues pruned to eliminate duplicates Z: 69 40.536 2.080 0.910 0.574 0.926 0.721 CB 1.243 69 residues pruned to eliminate duplicates Z: 23 25.885 1.894 0.906 0.882 0.955 0.682 CB 1.159 23 residues pruned to eliminate duplicates Z: 37 33.954 2.065 0.819 0.782 0.944 0.722 CB 1.244 38 residues pruned to eliminate duplicates Z: 10 15.853 1.994 0.424 0.872 1.000 0.889 CB 1.356 10 residues pruned to eliminate duplicates Z: 43 35.998 2.051 0.999 0.627 0.976 0.690 CB 1.231 43 residues pruned to eliminate duplicates Z: 9 11.057 1.697 0.498 0.803 0.875 0.375 CA 1.349 9 residues pruned to eliminate duplicates Z: 23 40.034 2.137 0.918 0.920 0.955 0.727 CB 1.536 23 residues pruned to eliminate duplicates Z: 12 14.883 1.862 0.423 0.915 1.000 1.000 CB 1.197 12 residues pruned to eliminate duplicates Z: 9 11.174 2.022 0.027 0.923 1.000 1.000 CB 1.338 9 residues pruned to eliminate duplicates Z: 24 16.756 1.886 0.940 0.400 0.913 0.522 CB 1.162 24 residues pruned to eliminate duplicates Z: 8 12.912 2.062 0.723 0.585 0.857 0.571 CB 1.477 8 residues pruned to eliminate duplicates Z: 14 27.488 2.136 0.858 0.936 1.000 0.846 CB 1.338 14 residues pruned to eliminate duplicates Z: 22 30.931 1.991 0.866 0.898 0.905 0.762 CB 1.436 22 residues pruned to eliminate duplicates Z: 22 29.843 1.980 0.786 0.900 1.000 0.762 CB 1.315 22 residues pruned to eliminate duplicates Z: 21 13.966 1.798 0.641 0.560 0.850 0.650 CB 1.175 21 residues pruned to eliminate duplicates Z: 14 14.349 2.139 0.458 0.521 0.846 0.538 CB 1.477 14 residues pruned to eliminate duplicates Z: 87 48.314 2.008 0.934 0.666 0.942 0.756 CB 1.222 87 residues pruned to eliminate duplicates Z: 47 32.181 2.001 0.699 0.593 0.957 0.652 CB 1.335 47 residues pruned to eliminate duplicates Z: 22 29.878 2.067 0.893 0.901 0.952 0.810 CB 1.249 22 residues pruned to eliminate duplicates Z: 36 28.705 1.965 0.666 0.648 0.943 0.686 CB 1.369 36 residues pruned to eliminate duplicates Z: 25 37.655 2.120 0.935 0.746 1.000 0.875 CB 1.505 25 residues pruned to eliminate duplicates Z: 10 18.715 2.132 0.378 0.897 1.000 0.889 CB 1.519 10 residues pruned to eliminate duplicates Z: 43 30.298 2.037 0.697 0.634 0.905 0.619 CB 1.319 43 residues pruned to eliminate duplicates Z: 48 31.468 2.037 0.728 0.579 0.915 0.617 CB 1.321 48 residues pruned to eliminate duplicates Z: 24 23.488 1.856 0.479 0.888 0.957 0.826 CB 1.343 24 residues pruned to eliminate duplicates Z: 10 20.653 1.939 0.945 0.841 0.889 0.778 C 1.531 10 residues pruned to eliminate duplicates Z: 19 18.583 1.986 0.788 0.525 0.889 0.778 CB 1.354 19 residues pruned to eliminate duplicates Z: 14 16.652 2.065 0.485 0.923 1.000 1.000 CB 1.058 14 residues pruned to eliminate duplicates Z: 45 32.859 2.007 0.974 0.610 0.864 0.432 CB 1.305 47 residues pruned to eliminate duplicates Z: 15 22.109 1.910 1.185 0.889 0.929 0.643 CB 1.098 15 residues pruned to eliminate duplicates Z: 23 31.398 1.962 0.913 0.908 1.000 0.909 CB 1.267 23 residues pruned to eliminate duplicates Z: 16 20.450 1.954 0.659 0.924 1.000 0.933 CB 1.144 16 residues pruned to eliminate duplicates Z: 80 44.315 2.023 0.780 0.632 0.937 0.684 CB 1.306 80 residues pruned to eliminate duplicates Z: 23 28.210 1.907 0.783 0.868 0.955 0.682 CB 1.355 23 residues pruned to eliminate duplicates Z: 9 12.104 1.957 0.901 0.516 0.875 0.625 CB 1.295 9 residues pruned to eliminate duplicates Z: 46 38.635 2.051 0.805 0.623 1.000 0.667 CB 1.385 46 residues pruned to eliminate duplicates Z: 23 25.055 1.910 0.561 0.892 0.955 0.727 CB 1.349 23 residues pruned to eliminate duplicates Z: 6 3.656 1.695 0.258 0.391 0.800 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 11 27.260 2.124 0.885 0.928 1.000 0.700 CB 1.507 11 residues pruned to eliminate duplicates Z: 22 28.383 1.969 0.865 0.892 0.905 0.810 CB 1.340 22 residues pruned to eliminate duplicates Z: 23 23.704 1.814 0.661 0.840 0.955 0.636 CB 1.312 23 residues pruned to eliminate duplicates Z: 7 8.822 1.943 0.298 0.596 1.000 0.833 CB 1.303 7 residues pruned to eliminate duplicates Z: 15 12.212 1.863 0.490 0.472 0.929 0.500 CB 1.302 15 residues pruned to eliminate duplicates Z: 22 32.231 2.060 0.756 0.861 1.000 0.762 CB 1.428 22 residues pruned to eliminate duplicates Z: 7 17.629 2.009 0.688 0.807 1.000 1.000 CB 1.623 7 residues pruned to eliminate duplicates Z: 22 34.782 1.990 0.965 0.916 0.905 0.810 CB 1.514 22 residues pruned to eliminate duplicates Z: 36 38.714 2.148 0.759 0.759 0.914 0.714 CB 1.505 36 residues pruned to eliminate duplicates Z: 83 57.125 2.046 1.002 0.663 0.976 0.659 CB 1.357 84 residues pruned to eliminate duplicates Z: 42 32.104 1.998 0.751 0.620 0.927 0.707 CB 1.381 42 residues pruned to eliminate duplicates Z: 15 21.140 1.957 0.693 0.710 1.000 0.929 CB 1.409 14 residues pruned to eliminate duplicates Z: 22 29.216 1.984 0.682 0.896 0.952 0.857 CB 1.438 22 residues pruned to eliminate duplicates Z: 14 20.352 2.003 0.753 0.924 1.000 0.769 CB 1.129 14 residues pruned to eliminate duplicates Z: 45 36.978 2.035 0.953 0.655 0.955 0.705 CB 1.272 45 residues pruned to eliminate duplicates Z: 9 8.680 2.005 0.095 0.509 0.875 0.750 CB 1.583 9 residues pruned to eliminate duplicates Z: 10 12.234 2.010 0.869 0.501 1.000 0.778 CB 1.085 10 residues pruned to eliminate duplicates Z: 23 25.805 2.018 0.561 0.854 1.000 0.636 CB 1.291 23 residues pruned to eliminate duplicates Z: 21 27.240 1.870 1.188 0.862 0.950 0.450 CB 1.150 21 residues pruned to eliminate duplicates Z: 22 28.333 2.083 0.510 0.879 1.000 0.762 CB 1.425 22 residues pruned to eliminate duplicates Z: 44 34.137 2.036 0.809 0.667 0.953 0.744 CB 1.270 44 residues pruned to eliminate duplicates Z: 11 21.900 1.937 1.131 0.705 1.000 0.800 CB 1.393 11 residues pruned to eliminate duplicates Z: 23 21.717 1.822 0.485 0.859 0.955 0.682 CB 1.319 23 residues pruned to eliminate duplicates Z: 21 29.658 1.989 1.120 0.920 0.900 0.400 CB 1.230 21 residues pruned to eliminate duplicates Z: 8 5.979 1.837 0.933 0.268 0.714 0.571 CA 1.161 8 residues pruned to eliminate duplicates Z: 29 36.095 2.126 0.785 0.733 0.964 0.821 CB 1.512 29 residues pruned to eliminate duplicates Z: 22 31.496 2.077 0.686 0.875 1.000 0.762 CB 1.427 22 residues pruned to eliminate duplicates Z: 10 22.239 2.062 0.909 0.926 1.000 0.889 CB 1.320 10 residues pruned to eliminate duplicates Z: 13 15.852 2.040 0.760 0.570 0.917 0.750 CB 1.299 14 residues pruned to eliminate duplicates Z: 14 29.568 2.132 1.157 0.928 0.923 0.846 CB 1.353 14 residues pruned to eliminate duplicates Z: 6 8.158 1.782 0.828 0.559 0.800 0.800 N 1.322 Z: 7 20.003 2.139 0.671 0.911 1.000 1.000 CB 1.620 7 residues pruned to eliminate duplicates Z: 16 13.314 2.049 0.817 0.409 1.000 0.667 CB 1.016 16 residues pruned to eliminate duplicates Z: 27 27.778 1.956 0.961 0.619 0.962 0.692 CB 1.320 27 residues pruned to eliminate duplicates Z: 15 17.146 2.032 0.616 0.546 0.929 0.643 CB 1.438 15 residues pruned to eliminate duplicates Z: 14 15.080 1.850 0.510 0.840 0.923 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 22 26.324 2.002 0.654 0.868 0.905 0.857 CB 1.402 22 residues pruned to eliminate duplicates Z: 16 26.132 2.047 0.704 0.849 1.000 0.733 CB 1.434 16 residues pruned to eliminate duplicates Z: 16 23.566 1.988 0.730 0.820 1.000 0.733 CB 1.341 16 residues pruned to eliminate duplicates Z: 48 32.263 2.000 0.723 0.585 0.936 0.702 CB 1.344 48 residues pruned to eliminate duplicates Z: 9 6.096 1.683 0.498 0.415 0.875 0.500 CB 1.068 14 residues pruned to eliminate duplicates Z: 12 24.622 1.912 1.262 0.798 0.909 0.545 CB 1.455 12 residues pruned to eliminate duplicates Z: 14 18.090 1.949 0.706 0.615 1.000 0.846 CB 1.353 14 residues pruned to eliminate duplicates Z: 33 30.429 1.952 0.935 0.632 0.969 0.812 CB 1.298 33 residues pruned to eliminate duplicates Z: 22 26.980 2.034 0.765 0.899 0.952 0.810 CB 1.231 22 residues pruned to eliminate duplicates Z: 21 30.126 2.070 0.646 0.869 1.000 0.700 CB 1.445 21 residues pruned to eliminate duplicates Z: 23 26.792 1.929 0.970 0.636 1.000 0.727 CB 1.324 23 residues pruned to eliminate duplicates Z: 14 25.730 2.115 0.627 0.927 1.000 1.000 CB 1.453 14 residues pruned to eliminate duplicates Z: 11 16.312 1.919 0.377 0.869 1.000 0.800 CB 1.426 11 residues pruned to eliminate duplicates Z: 17 12.788 1.923 0.949 0.349 0.938 0.562 CB 1.072 17 residues pruned to eliminate duplicates Z: 13 9.716 1.800 0.468 0.450 1.000 0.500 CB 1.117 13 residues pruned to eliminate duplicates Z: 6 3.650 1.627 0.940 0.286 0.800 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 22 21.753 2.015 0.936 0.432 0.952 0.667 CB 1.371 22 residues pruned to eliminate duplicates Z: 97 50.022 1.994 0.866 0.630 0.948 0.688 CB 1.281 191 residues pruned to eliminate duplicates Z: 9 14.263 1.815 0.393 0.911 1.000 0.875 CB 1.414 Z: 18 13.382 1.916 0.657 0.397 0.882 0.588 CB 1.291 18 residues pruned to eliminate duplicates Z: 33 32.237 2.005 0.683 0.728 1.000 0.781 CB 1.375 33 residues pruned to eliminate duplicates Z: 6 2.221 1.502 -0.169 0.467 1.000 0.400 N 0.824 Z: 15 17.959 1.829 0.784 0.633 1.000 0.786 CB 1.298 Z: 12 17.132 1.893 0.359 0.921 1.000 0.909 CB 1.413 12 residues pruned to eliminate duplicates Z: 39 29.631 1.986 0.817 0.598 0.947 0.711 CB 1.280 15 residues pruned to eliminate duplicates Z: 9 11.689 1.861 1.057 0.855 0.875 0.500 CB 0.911 9 residues pruned to eliminate duplicates Z: 21 21.954 2.089 1.081 0.492 1.000 0.650 CB 1.139 Z: 11 29.176 2.151 0.933 0.906 1.000 0.800 CB 1.577 11 residues pruned to eliminate duplicates Z: 22 32.676 2.086 0.736 0.847 1.000 0.714 CB 1.462 22 residues pruned to eliminate duplicates Z: 9 22.024 2.161 0.695 0.896 1.000 0.625 CB 1.523 9 residues pruned to eliminate duplicates Z: 7 5.345 1.701 0.129 0.524 1.000 0.500 CB 1.109 Z: 11 23.733 2.017 0.614 0.901 1.000 0.800 CA 1.645 11 residues pruned to eliminate duplicates Z: 34 31.741 2.055 0.680 0.725 0.970 0.818 CB 1.347 34 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 94 B: 9 C: 36 D: 17 E: 6 CC for partial structure against native data = 36.29 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.424, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.588, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1199 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 265 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 32.344 2.146 0.933 0.928 1.000 1.000 CB 1.410 B: 15 37.594 2.232 1.170 0.922 1.000 0.714 CB 1.459 C: 15 42.256 2.289 1.139 0.925 1.000 0.786 CB 1.619 15 residues pruned to eliminate duplicates D: 23 35.507 2.173 0.591 0.878 1.000 0.818 CB 1.589 E: 10 19.398 2.121 0.522 0.897 0.889 0.667 CA 1.613 F: 13 39.472 2.215 1.214 0.864 1.000 0.750 CB 1.704 13 residues pruned to eliminate duplicates G: 14 31.405 2.232 0.744 0.899 1.000 0.846 CB 1.599 14 residues pruned to eliminate duplicates H: 57 48.723 2.229 0.744 0.593 0.946 0.625 CB 1.620 36 residues pruned to eliminate duplicates I: 23 30.204 1.929 0.814 0.849 0.955 0.727 CB 1.429 23 residues pruned to eliminate duplicates J: 23 30.474 2.186 0.468 0.875 0.955 0.773 CB 1.542 23 residues pruned to eliminate duplicates K: 10 17.855 2.077 0.527 0.882 1.000 1.000 CB 1.358 L: 23 39.250 2.147 0.903 0.928 0.955 0.773 CB 1.503 25 residues pruned to eliminate duplicates M: 83 52.402 2.145 0.769 0.657 0.915 0.720 CB 1.441 23 residues pruned to eliminate duplicates N: 52 42.003 2.118 0.841 0.598 0.941 0.745 CB 1.460 51 residues pruned to eliminate duplicates O: 14 31.974 2.240 0.856 0.939 1.000 0.923 CB 1.482 14 residues pruned to eliminate duplicates P: 23 38.961 2.128 0.948 0.927 0.955 0.909 CB 1.471 23 residues pruned to eliminate duplicates Q: 14 30.991 2.283 0.794 0.924 1.000 0.846 CB 1.475 14 residues pruned to eliminate duplicates R: 82 67.671 2.245 0.844 0.662 0.963 0.642 CB 1.622 71 residues pruned to eliminate duplicates S: 23 23.019 2.046 0.535 0.768 0.955 0.636 CB 1.291 23 residues pruned to eliminate duplicates T: 89 52.568 2.136 0.768 0.605 0.920 0.636 CB 1.458 85 residues pruned to eliminate duplicates U: 30 37.747 2.210 0.794 0.702 0.931 0.759 CB 1.580 30 residues pruned to eliminate duplicates V: 44 35.560 2.054 0.634 0.658 0.953 0.837 CB 1.463 43 residues pruned to eliminate duplicates W: 22 31.980 2.213 0.570 0.870 0.952 0.619 CB 1.539 22 residues pruned to eliminate duplicates X: 14 33.292 2.329 0.788 0.946 1.000 0.846 CB 1.533 14 residues pruned to eliminate duplicates Y: 82 64.159 2.216 0.763 0.646 0.975 0.654 CB 1.633 82 residues pruned to eliminate duplicates Z: 13 26.242 2.067 0.758 0.830 0.917 0.583 CB 1.709 13 residues pruned to eliminate duplicates Z: 45 34.588 2.125 0.597 0.631 0.977 0.659 CB 1.390 45 residues pruned to eliminate duplicates Z: 86 56.860 2.159 0.739 0.654 0.965 0.706 CB 1.475 87 residues pruned to eliminate duplicates Z: 11 23.338 2.194 0.399 0.848 1.000 0.800 CB 1.784 11 residues pruned to eliminate duplicates Z: 36 39.050 2.153 0.781 0.673 0.886 0.743 CB 1.656 36 residues pruned to eliminate duplicates Z: 14 24.675 1.947 0.635 0.886 1.000 0.846 CB 1.551 14 residues pruned to eliminate duplicates Z: 23 44.542 2.201 0.872 0.902 0.955 0.500 CB 1.722 23 residues pruned to eliminate duplicates Z: 23 28.691 2.171 0.385 0.881 0.955 0.864 CB 1.543 23 residues pruned to eliminate duplicates Z: 10 23.168 2.154 0.690 0.877 0.889 0.889 CA 1.734 10 residues pruned to eliminate duplicates Z: 86 52.379 2.174 0.678 0.610 0.953 0.694 CB 1.473 86 residues pruned to eliminate duplicates Z: 22 40.041 2.182 1.062 0.904 0.952 0.667 CB 1.453 22 residues pruned to eliminate duplicates Z: 48 41.863 2.261 0.677 0.571 0.936 0.596 CB 1.607 48 residues pruned to eliminate duplicates Z: 37 36.978 2.171 0.697 0.653 0.944 0.833 CB 1.535 37 residues pruned to eliminate duplicates Z: 21 29.870 2.034 0.663 0.896 1.000 0.750 CB 1.414 21 residues pruned to eliminate duplicates Z: 22 25.238 1.965 0.557 0.896 0.905 0.762 CB 1.425 22 residues pruned to eliminate duplicates Z: 16 38.499 2.150 1.088 0.882 1.000 0.733 CB 1.601 16 residues pruned to eliminate duplicates Z: 83 58.209 2.168 0.832 0.638 0.976 0.720 CB 1.458 83 residues pruned to eliminate duplicates Z: 29 38.299 2.229 0.787 0.674 0.964 0.821 CB 1.605 29 residues pruned to eliminate duplicates Z: 15 18.550 2.143 0.709 0.575 0.857 0.571 CB 1.469 Z: 11 14.093 2.054 0.771 0.602 0.800 0.700 CA 1.390 11 residues pruned to eliminate duplicates Z: 51 39.609 2.138 0.655 0.574 0.960 0.660 CB 1.536 51 residues pruned to eliminate duplicates Z: 37 47.195 2.272 0.765 0.753 0.944 0.722 CB 1.658 38 residues pruned to eliminate duplicates Z: 23 25.261 1.914 0.572 0.863 1.000 0.682 CB 1.313 23 residues pruned to eliminate duplicates Z: 80 57.147 2.208 0.758 0.620 0.962 0.633 CB 1.538 80 residues pruned to eliminate duplicates Z: 22 26.652 1.995 0.524 0.890 1.000 0.810 CB 1.377 22 residues pruned to eliminate duplicates Z: 24 43.254 2.263 0.970 0.894 0.913 0.609 CB 1.591 24 residues pruned to eliminate duplicates Z: 14 19.798 2.191 0.803 0.555 0.923 0.692 CB 1.427 14 residues pruned to eliminate duplicates Z: 22 34.299 2.239 0.553 0.876 1.000 0.762 CB 1.565 22 residues pruned to eliminate duplicates Z: 97 57.320 2.133 0.829 0.647 0.969 0.677 CB 1.349 88 residues pruned to eliminate duplicates Z: 11 23.922 2.135 0.661 0.795 0.900 0.600 CB 1.829 11 residues pruned to eliminate duplicates Z: 9 24.058 2.323 0.470 0.894 1.000 0.875 CB 1.786 9 residues pruned to eliminate duplicates Z: 50 42.158 2.200 0.746 0.568 0.959 0.653 CB 1.530 50 residues pruned to eliminate duplicates Z: 13 19.991 2.055 0.674 0.681 0.917 0.750 CA 1.550 13 residues pruned to eliminate duplicates Z: 51 33.535 2.080 0.625 0.593 0.960 0.660 CB 1.338 51 residues pruned to eliminate duplicates Z: 38 50.031 2.291 0.757 0.740 1.000 0.757 CB 1.647 38 residues pruned to eliminate duplicates Z: 22 37.777 2.172 1.032 0.915 0.952 0.762 CB 1.386 22 residues pruned to eliminate duplicates Z: 25 31.230 2.108 0.581 0.841 0.917 0.792 CB 1.555 25 residues pruned to eliminate duplicates Z: 23 27.349 2.150 0.351 0.849 0.909 0.682 CB 1.637 23 residues pruned to eliminate duplicates Z: 9 28.124 2.340 0.672 0.890 1.000 1.000 CA 1.828 9 residues pruned to eliminate duplicates Z: 51 38.067 2.120 0.723 0.604 0.980 0.740 CB 1.362 51 residues pruned to eliminate duplicates Z: 12 21.539 1.839 0.874 0.864 1.000 0.909 CA 1.382 12 residues pruned to eliminate duplicates Z: 18 13.099 1.998 0.581 0.434 0.824 0.529 CB 1.307 17 residues pruned to eliminate duplicates Z: 54 50.866 2.240 0.767 0.633 0.962 0.736 CB 1.619 54 residues pruned to eliminate duplicates Z: 12 43.280 2.418 1.175 0.928 1.000 0.636 CB 1.737 12 residues pruned to eliminate duplicates Z: 9 17.586 2.013 0.418 0.913 1.000 0.500 CB 1.541 9 residues pruned to eliminate duplicates Z: 61 41.012 2.128 0.651 0.570 0.883 0.617 CB 1.594 61 residues pruned to eliminate duplicates Z: 15 17.942 2.146 0.596 0.513 0.929 0.571 CB 1.488 16 residues pruned to eliminate duplicates Z: 23 32.938 2.120 0.610 0.886 1.000 0.818 CB 1.485 23 residues pruned to eliminate duplicates Z: 14 25.255 2.025 0.927 0.813 0.923 0.769 CB 1.481 15 residues pruned to eliminate duplicates Z: 56 53.208 2.234 0.813 0.644 0.945 0.655 CB 1.639 56 residues pruned to eliminate duplicates Z: 93 58.527 2.187 0.742 0.617 0.913 0.576 CB 1.571 96 residues pruned to eliminate duplicates Z: 16 34.221 2.238 0.803 0.927 1.000 0.867 CB 1.534 16 residues pruned to eliminate duplicates Z: 23 46.639 2.213 0.893 0.906 0.955 0.591 CB 1.769 23 residues pruned to eliminate duplicates Z: 33 38.436 2.221 0.634 0.696 0.938 0.688 CB 1.670 33 residues pruned to eliminate duplicates Z: 11 20.672 1.949 0.730 0.851 1.000 0.800 CB 1.434 11 residues pruned to eliminate duplicates Z: 9 14.250 1.996 0.982 0.495 1.000 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 16 19.119 2.096 0.885 0.472 0.800 0.600 CA 1.607 16 residues pruned to eliminate duplicates Z: 41 41.515 2.141 0.688 0.724 0.950 0.650 CB 1.562 41 residues pruned to eliminate duplicates Z: 22 40.096 2.255 0.706 0.882 1.000 0.810 CB 1.645 22 residues pruned to eliminate duplicates Z: 22 23.845 1.987 0.454 0.881 0.952 0.762 CB 1.369 22 residues pruned to eliminate duplicates Z: 22 25.138 1.999 0.476 0.893 0.952 0.810 CB 1.401 22 residues pruned to eliminate duplicates Z: 21 35.266 2.203 0.880 0.919 0.950 0.850 CB 1.413 21 residues pruned to eliminate duplicates Z: 88 55.688 2.169 0.677 0.662 0.977 0.713 CB 1.446 88 residues pruned to eliminate duplicates Z: 34 38.181 2.147 0.721 0.722 0.970 0.576 CB 1.519 34 residues pruned to eliminate duplicates Z: 14 41.483 2.293 1.156 0.933 1.000 0.769 CB 1.623 14 residues pruned to eliminate duplicates Z: 13 30.039 2.063 0.686 0.895 1.000 0.917 CA 1.787 13 residues pruned to eliminate duplicates Z: 22 34.203 2.187 0.518 0.902 1.000 0.905 CB 1.603 22 residues pruned to eliminate duplicates Z: 40 36.027 2.154 0.675 0.628 0.949 0.795 CB 1.494 40 residues pruned to eliminate duplicates Z: 42 42.263 2.204 0.816 0.670 0.902 0.732 CB 1.562 42 residues pruned to eliminate duplicates Z: 84 68.236 2.245 0.811 0.637 0.952 0.711 CB 1.703 84 residues pruned to eliminate duplicates Z: 35 38.827 2.178 0.663 0.703 0.971 0.735 CB 1.574 35 residues pruned to eliminate duplicates Z: 15 29.432 2.212 0.569 0.936 1.000 1.000 CB 1.578 15 residues pruned to eliminate duplicates Z: 24 36.962 2.104 0.751 0.874 1.000 0.826 CB 1.523 24 residues pruned to eliminate duplicates Z: 21 46.350 2.316 0.988 0.889 0.900 0.400 CB 1.801 21 residues pruned to eliminate duplicates Z: 35 30.340 2.095 0.656 0.706 0.912 0.588 CB 1.365 35 residues pruned to eliminate duplicates Z: 13 10.290 1.765 0.143 0.828 0.917 0.417 CB 1.209 13 residues pruned to eliminate duplicates Z: 87 55.151 2.154 0.726 0.619 0.942 0.686 CB 1.517 87 residues pruned to eliminate duplicates Z: 15 36.880 2.277 1.038 0.917 1.000 0.714 CB 1.500 15 residues pruned to eliminate duplicates Z: 13 19.262 2.089 0.582 0.676 0.917 0.750 CB 1.560 13 residues pruned to eliminate duplicates Z: 22 38.671 2.183 1.003 0.931 0.952 0.762 CB 1.416 22 residues pruned to eliminate duplicates Z: 49 43.725 2.227 0.710 0.587 0.979 0.729 CB 1.558 49 residues pruned to eliminate duplicates Z: 38 46.921 2.233 0.748 0.746 0.973 0.784 CB 1.630 38 residues pruned to eliminate duplicates Z: 15 21.923 1.825 1.062 0.847 0.929 0.714 CB 1.245 15 residues pruned to eliminate duplicates Z: 15 14.919 2.174 0.569 0.512 0.857 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 23 35.779 2.150 0.667 0.875 0.955 0.727 CB 1.622 23 residues pruned to eliminate duplicates Z: 68 45.746 2.203 0.679 0.552 0.881 0.597 CB 1.631 68 residues pruned to eliminate duplicates Z: 12 23.744 1.916 0.723 0.870 1.000 0.636 CB 1.583 12 residues pruned to eliminate duplicates Z: 37 45.953 2.212 0.774 0.769 0.944 0.667 CB 1.628 37 residues pruned to eliminate duplicates Z: 39 38.848 2.181 0.747 0.704 0.921 0.658 CB 1.491 39 residues pruned to eliminate duplicates Z: 23 42.332 2.141 0.959 0.932 0.955 0.909 CB 1.575 23 residues pruned to eliminate duplicates Z: 22 35.695 2.148 0.919 0.898 0.952 0.667 CB 1.419 22 residues pruned to eliminate duplicates Z: 12 25.027 2.071 0.837 0.888 0.818 0.636 CA 1.747 12 residues pruned to eliminate duplicates Z: 10 14.195 1.847 0.330 0.908 0.889 0.889 CB 1.539 10 residues pruned to eliminate duplicates Z: 22 27.670 1.914 0.662 0.904 1.000 0.619 CB 1.352 22 residues pruned to eliminate duplicates Z: 13 11.284 1.916 0.638 0.461 0.917 0.750 CB 1.178 13 residues pruned to eliminate duplicates Z: 15 38.624 2.246 1.198 0.942 0.929 0.857 CB 1.562 15 residues pruned to eliminate duplicates Z: 24 51.066 2.260 0.998 0.911 1.000 0.478 CB 1.671 24 residues pruned to eliminate duplicates Z: 15 33.737 2.206 0.889 0.928 1.000 0.929 CB 1.515 15 residues pruned to eliminate duplicates Z: 39 48.173 2.220 0.798 0.779 0.947 0.763 CB 1.616 39 residues pruned to eliminate duplicates Z: 14 20.838 2.008 0.576 0.791 1.000 0.923 CB 1.415 14 residues pruned to eliminate duplicates Z: 22 26.022 1.970 0.389 0.904 1.000 0.810 CB 1.477 22 residues pruned to eliminate duplicates Z: 9 16.637 1.985 0.438 0.913 1.000 0.625 CB 1.459 9 residues pruned to eliminate duplicates Z: 12 24.052 2.123 0.836 0.859 0.909 0.455 CB 1.506 12 residues pruned to eliminate duplicates Z: 22 24.512 1.959 0.430 0.885 1.000 0.714 CB 1.379 22 residues pruned to eliminate duplicates Z: 62 42.280 2.238 0.658 0.534 0.885 0.689 CB 1.595 62 residues pruned to eliminate duplicates Z: 14 32.435 2.307 1.037 0.865 0.923 0.923 CB 1.519 14 residues pruned to eliminate duplicates Z: 22 28.882 1.972 0.598 0.901 1.000 0.857 CB 1.428 22 residues pruned to eliminate duplicates Z: 15 37.865 2.257 0.984 0.900 1.000 0.857 CB 1.615 15 residues pruned to eliminate duplicates Z: 36 40.162 2.237 0.670 0.664 0.943 0.771 CB 1.656 36 residues pruned to eliminate duplicates Z: 11 12.917 2.011 0.930 0.568 0.900 0.800 CB 1.095 11 residues pruned to eliminate duplicates Z: 23 33.283 2.157 0.808 0.899 0.955 0.864 CB 1.362 23 residues pruned to eliminate duplicates Z: 38 41.615 2.118 0.997 0.652 0.946 0.649 CB 1.485 38 residues pruned to eliminate duplicates Z: 23 29.601 2.082 0.628 0.918 0.909 0.818 CB 1.445 23 residues pruned to eliminate duplicates Z: 22 42.436 2.218 1.005 0.881 0.905 0.476 CB 1.666 22 residues pruned to eliminate duplicates Z: 15 10.719 2.003 0.676 0.246 0.857 0.429 CB 1.335 15 residues pruned to eliminate duplicates Z: 19 19.007 2.073 0.547 0.559 0.833 0.500 CB 1.583 19 residues pruned to eliminate duplicates Z: 13 20.297 2.229 0.760 0.559 0.917 0.667 CB 1.539 13 residues pruned to eliminate duplicates Z: 22 36.804 2.210 0.630 0.869 1.000 0.714 CB 1.629 22 residues pruned to eliminate duplicates Z: 9 16.672 2.067 0.860 0.513 0.875 0.750 CB 1.730 9 residues pruned to eliminate duplicates Z: 24 44.023 2.219 0.937 0.874 1.000 0.565 CB 1.555 24 residues pruned to eliminate duplicates Z: 31 32.604 2.185 0.612 0.656 0.933 0.833 CA 1.566 31 residues pruned to eliminate duplicates Z: 30 32.560 2.153 0.687 0.716 0.931 0.759 CB 1.470 30 residues pruned to eliminate duplicates Z: 34 38.668 2.190 0.655 0.718 0.970 0.758 CB 1.573 34 residues pruned to eliminate duplicates Z: 12 29.778 2.211 0.891 0.838 0.909 0.545 CA 1.766 12 residues pruned to eliminate duplicates Z: 16 16.256 1.899 0.599 0.547 0.933 0.733 CB 1.415 16 residues pruned to eliminate duplicates Z: 24 30.247 2.033 0.731 0.829 0.913 0.739 CB 1.478 24 residues pruned to eliminate duplicates Z: 7 5.094 1.250 0.737 0.682 0.833 0.667 N 0.972 7 residues pruned to eliminate duplicates Z: 56 56.930 2.259 0.896 0.630 0.945 0.655 CB 1.677 56 residues pruned to eliminate duplicates Z: 23 21.307 2.134 0.708 0.556 0.864 0.773 CB 1.365 23 residues pruned to eliminate duplicates Z: 25 37.158 2.136 0.876 0.707 0.917 0.583 CB 1.710 25 residues pruned to eliminate duplicates Z: 22 28.198 1.957 0.665 0.886 1.000 0.762 CB 1.362 22 residues pruned to eliminate duplicates Z: 38 44.774 2.148 0.862 0.706 0.973 0.649 CB 1.569 38 residues pruned to eliminate duplicates Z: 27 28.135 2.141 0.553 0.701 0.962 0.731 CB 1.437 27 residues pruned to eliminate duplicates Z: 11 17.028 1.806 0.440 0.924 1.000 0.900 CB 1.454 11 residues pruned to eliminate duplicates Z: 22 26.481 2.055 0.723 0.654 1.000 0.762 CB 1.414 22 residues pruned to eliminate duplicates Z: 37 46.317 2.198 0.741 0.756 0.944 0.639 CB 1.700 37 residues pruned to eliminate duplicates Z: 22 26.471 1.947 0.709 0.819 0.952 0.619 CB 1.382 22 residues pruned to eliminate duplicates Z: 22 24.084 1.974 0.458 0.889 0.952 0.810 CB 1.380 22 residues pruned to eliminate duplicates Z: 23 24.824 1.935 0.480 0.892 1.000 0.818 CB 1.328 23 residues pruned to eliminate duplicates Z: 23 40.072 2.136 0.994 0.907 0.955 0.909 CB 1.494 23 residues pruned to eliminate duplicates Z: 9 8.070 2.032 0.406 0.324 0.750 0.500 C 1.615 9 residues pruned to eliminate duplicates Z: 37 37.544 2.198 0.610 0.733 0.917 0.694 CB 1.564 37 residues pruned to eliminate duplicates Z: 26 40.176 2.159 0.918 0.677 0.960 0.880 CB 1.718 26 residues pruned to eliminate duplicates Z: 11 11.805 1.815 0.146 0.856 1.000 0.700 CB 1.324 11 residues pruned to eliminate duplicates Z: 37 50.688 2.268 0.750 0.765 0.972 0.806 CB 1.731 37 residues pruned to eliminate duplicates Z: 32 31.333 2.115 0.734 0.629 0.903 0.806 CB 1.504 32 residues pruned to eliminate duplicates Z: 18 13.070 1.888 0.692 0.339 0.706 0.471 CA 1.676 18 residues pruned to eliminate duplicates Z: 23 48.679 2.202 1.022 0.934 0.955 0.500 CB 1.703 23 residues pruned to eliminate duplicates Z: 9 5.118 1.707 0.627 0.459 0.875 0.375 CB 0.776 9 residues pruned to eliminate duplicates Z: 10 11.007 1.903 0.373 0.814 0.778 0.333 CA 1.374 10 residues pruned to eliminate duplicates Z: 33 33.995 2.198 0.543 0.668 0.938 0.688 CB 1.618 33 residues pruned to eliminate duplicates Z: 13 17.773 1.911 0.809 0.814 0.750 0.500 CA 1.506 13 residues pruned to eliminate duplicates Z: 10 19.916 2.067 0.805 0.747 1.000 0.889 CB 1.427 10 residues pruned to eliminate duplicates Z: 24 45.755 2.190 1.155 0.874 0.957 0.565 CB 1.539 24 residues pruned to eliminate duplicates Z: 12 33.277 2.210 0.796 0.933 1.000 0.818 CB 1.764 12 residues pruned to eliminate duplicates Z: 22 29.799 1.949 0.788 0.886 0.952 0.762 CB 1.414 22 residues pruned to eliminate duplicates Z: 70 54.246 2.201 0.811 0.609 0.957 0.725 CB 1.544 70 residues pruned to eliminate duplicates Z: 7 10.075 1.825 0.515 0.722 1.000 0.667 CB 1.217 7 residues pruned to eliminate duplicates Z: 7 3.834 1.525 0.566 0.668 0.667 0.333 N 0.842 Z: 22 28.939 1.975 0.647 0.878 1.000 0.810 CB 1.409 22 residues pruned to eliminate duplicates Z: 13 10.440 1.773 0.221 0.758 0.917 0.750 CB 1.207 20 residues pruned to eliminate duplicates Z: 26 12.401 1.975 0.590 0.402 0.760 0.560 CB 1.152 26 residues pruned to eliminate duplicates Z: 16 26.763 2.195 1.001 0.583 0.933 0.667 CB 1.557 16 residues pruned to eliminate duplicates Z: 31 35.743 2.193 0.749 0.617 0.967 0.733 CB 1.575 31 residues pruned to eliminate duplicates Z: 8 5.759 1.817 0.163 0.339 0.857 0.571 C 1.432 8 residues pruned to eliminate duplicates Z: 42 42.983 2.217 0.745 0.646 0.927 0.756 CB 1.634 42 residues pruned to eliminate duplicates Z: 7 6.694 1.711 0.333 0.677 1.000 0.833 CB 1.017 7 residues pruned to eliminate duplicates Z: 22 26.433 1.932 0.848 0.892 0.952 0.762 CB 1.219 22 residues pruned to eliminate duplicates Z: 11 6.241 1.652 0.515 0.578 0.900 0.800 CB 0.812 11 residues pruned to eliminate duplicates Z: 37 29.123 2.072 0.491 0.677 0.972 0.667 CB 1.373 37 residues pruned to eliminate duplicates Z: 18 21.298 1.992 0.490 0.882 0.941 0.824 CB 1.338 18 residues pruned to eliminate duplicates Z: 11 16.496 2.119 0.272 0.888 1.000 1.000 CB 1.394 11 residues pruned to eliminate duplicates Z: 25 35.620 2.088 0.726 0.884 1.000 0.792 CB 1.457 25 residues pruned to eliminate duplicates Z: 89 51.489 2.104 0.725 0.606 0.932 0.716 CB 1.467 89 residues pruned to eliminate duplicates Z: 7 7.572 1.869 1.088 0.389 1.000 0.667 CB 0.891 7 residues pruned to eliminate duplicates Z: 22 29.221 2.004 0.756 0.891 0.952 0.714 CB 1.368 22 residues pruned to eliminate duplicates 7 1.281 1.547 0.210 0.265 0.833 0.500 CB 0.438 ? Z: 15 17.465 2.099 0.676 0.482 0.929 0.714 CB 1.455 15 residues pruned to eliminate duplicates Z: 86 55.862 2.134 0.735 0.650 0.976 0.694 CB 1.457 86 residues pruned to eliminate duplicates Z: 26 25.155 2.212 0.991 0.400 0.960 0.720 CB 1.322 26 residues pruned to eliminate duplicates Z: 23 25.435 1.836 0.864 0.873 0.955 0.591 CB 1.209 23 residues pruned to eliminate duplicates Z: 55 50.999 2.242 0.778 0.610 0.963 0.593 CB 1.629 55 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 84 59.908 2.231 0.711 0.655 0.928 0.663 CB 1.608 84 residues pruned to eliminate duplicates Z: 37 45.222 2.269 0.612 0.733 0.972 0.639 CB 1.718 37 residues pruned to eliminate duplicates Z: 38 39.053 2.133 0.731 0.667 0.892 0.730 CB 1.671 38 residues pruned to eliminate duplicates Z: 95 66.013 2.273 0.730 0.636 0.936 0.702 CB 1.628 95 residues pruned to eliminate duplicates Z: 36 44.293 2.287 0.696 0.730 0.943 0.800 CB 1.665 36 residues pruned to eliminate duplicates Z: 28 43.428 2.307 0.803 0.730 0.963 0.889 CB 1.696 29 residues pruned to eliminate duplicates Z: 6 2.812 1.652 0.942 0.334 0.600 0.400 CA 0.783 6 residues pruned to eliminate duplicates Z: 85 62.035 2.244 0.658 0.638 0.964 0.714 CB 1.658 85 residues pruned to eliminate duplicates Z: 36 48.940 2.304 0.758 0.767 0.943 0.800 CB 1.709 36 residues pruned to eliminate duplicates Z: 52 47.501 2.225 0.801 0.577 0.922 0.647 CB 1.673 52 residues pruned to eliminate duplicates Z: 85 62.751 2.241 0.697 0.658 0.952 0.643 CB 1.632 85 residues pruned to eliminate duplicates Z: 39 43.493 2.250 0.778 0.715 0.921 0.711 CB 1.575 39 residues pruned to eliminate duplicates Z: 32 37.338 2.104 0.935 0.666 0.903 0.516 CB 1.565 32 residues pruned to eliminate duplicates Z: 36 47.884 2.291 0.730 0.783 0.943 0.743 CB 1.689 36 residues pruned to eliminate duplicates Z: 34 46.992 2.170 0.977 0.726 0.970 0.697 CB 1.603 34 residues pruned to eliminate duplicates Z: 29 29.121 2.133 0.654 0.622 0.857 0.607 CB 1.623 29 residues pruned to eliminate duplicates Z: 38 37.217 2.189 0.741 0.701 0.865 0.649 CB 1.546 38 residues pruned to eliminate duplicates Z: 30 42.842 2.235 0.890 0.758 0.862 0.552 CB 1.736 30 residues pruned to eliminate duplicates Z: 26 28.506 2.026 0.912 0.635 0.960 0.640 CB 1.350 26 residues pruned to eliminate duplicates Z: 41 29.281 2.101 0.808 0.457 0.850 0.450 CB 1.498 41 residues pruned to eliminate duplicates Z: 74 56.410 2.254 0.651 0.643 0.945 0.521 CB 1.642 74 residues pruned to eliminate duplicates Z: 23 37.206 2.187 1.022 0.609 0.955 0.364 CB 1.694 23 residues pruned to eliminate duplicates Z: 36 51.536 2.239 0.896 0.777 0.943 0.800 CB 1.705 36 residues pruned to eliminate duplicates Z: 28 43.274 2.219 0.982 0.767 0.926 0.519 CB 1.615 28 residues pruned to eliminate duplicates Z: 36 46.708 2.147 0.927 0.757 0.971 0.600 CB 1.564 36 residues pruned to eliminate duplicates Z: 83 66.572 2.226 0.829 0.672 0.976 0.683 CB 1.579 83 residues pruned to eliminate duplicates Z: 10 25.657 2.320 0.621 0.839 0.889 0.778 CA 1.911 10 residues pruned to eliminate duplicates Z: 51 45.729 2.237 0.847 0.599 0.900 0.540 CB 1.583 51 residues pruned to eliminate duplicates Z: 10 27.101 2.182 0.767 0.893 1.000 0.667 CA 1.682 10 residues pruned to eliminate duplicates Z: 37 52.427 2.184 1.038 0.773 0.972 0.750 CB 1.586 37 residues pruned to eliminate duplicates Z: 57 51.917 2.250 0.740 0.613 0.964 0.643 CB 1.651 57 residues pruned to eliminate duplicates Z: 80 61.582 2.243 0.766 0.639 0.949 0.684 CB 1.618 79 residues pruned to eliminate duplicates Z: 15 18.767 1.845 0.674 0.732 0.929 0.357 CA 1.420 15 residues pruned to eliminate duplicates Z: 26 27.877 2.300 0.655 0.488 0.920 0.680 CB 1.612 26 residues pruned to eliminate duplicates Z: 38 42.588 2.313 0.834 0.599 0.892 0.486 CB 1.683 38 residues pruned to eliminate duplicates Z: 21 24.450 2.106 0.826 0.496 0.900 0.550 CA 1.586 21 residues pruned to eliminate duplicates Z: 49 43.227 2.231 0.573 0.586 0.958 0.667 CB 1.709 49 residues pruned to eliminate duplicates Z: 41 36.482 2.159 0.775 0.557 0.950 0.575 CB 1.499 41 residues pruned to eliminate duplicates Z: 51 42.522 2.211 0.736 0.571 0.920 0.560 CB 1.590 51 residues pruned to eliminate duplicates Z: 83 65.226 2.243 0.807 0.670 0.939 0.634 CB 1.617 83 residues pruned to eliminate duplicates Z: 80 62.018 2.196 0.787 0.615 0.949 0.646 CB 1.679 80 residues pruned to eliminate duplicates Z: 19 18.557 2.108 0.821 0.377 0.944 0.722 CB 1.376 19 residues pruned to eliminate duplicates Z: 19 22.677 2.210 0.742 0.364 0.944 0.556 CB 1.701 19 residues pruned to eliminate duplicates Z: 48 46.040 2.234 0.738 0.607 1.000 0.638 CB 1.562 48 residues pruned to eliminate duplicates Z: 16 17.298 2.127 0.706 0.282 0.933 0.467 CB 1.686 16 residues pruned to eliminate duplicates Z: 94 61.316 2.183 0.852 0.596 0.935 0.645 CB 1.534 91 residues pruned to eliminate duplicates Z: 7 6.173 1.667 0.567 0.233 1.000 0.500 CB 1.316 7 residues pruned to eliminate duplicates Z: 47 44.067 2.247 0.700 0.596 0.957 0.696 CB 1.623 47 residues pruned to eliminate duplicates Z: 105 59.948 2.181 0.753 0.608 0.962 0.692 CB 1.443 147 residues pruned to eliminate duplicates Z: 6 4.004 1.393 1.024 0.279 0.800 0.400 C 1.020 6 residues pruned to eliminate duplicates Z: 48 46.245 2.267 0.770 0.587 0.957 0.660 CB 1.616 48 residues pruned to eliminate duplicates Z: 81 61.755 2.219 0.720 0.661 0.975 0.675 CB 1.598 81 residues pruned to eliminate duplicates Z: 48 47.631 2.221 0.769 0.612 1.000 0.723 CB 1.591 48 residues pruned to eliminate duplicates Z: 82 66.267 2.235 0.840 0.639 0.963 0.667 CB 1.633 82 residues pruned to eliminate duplicates Z: 60 43.045 2.243 0.673 0.525 0.932 0.661 CB 1.563 60 residues pruned to eliminate duplicates Z: 33 41.330 2.256 0.595 0.722 1.000 0.812 CB 1.661 33 residues pruned to eliminate duplicates Z: 47 47.133 2.247 0.777 0.611 0.978 0.717 CB 1.601 47 residues pruned to eliminate duplicates Z: 34 40.727 2.188 0.691 0.741 0.970 0.788 CB 1.592 34 residues pruned to eliminate duplicates Z: 32 42.175 2.256 0.757 0.708 0.968 0.742 CB 1.634 32 residues pruned to eliminate duplicates Z: 82 67.131 2.281 0.820 0.646 0.963 0.741 CB 1.628 82 residues pruned to eliminate duplicates Z: 82 63.383 2.192 0.826 0.669 0.938 0.617 CB 1.605 82 residues pruned to eliminate duplicates Z: 82 65.750 2.228 0.833 0.635 0.963 0.691 CB 1.637 82 residues pruned to eliminate duplicates Z: 50 45.906 2.226 0.767 0.589 0.959 0.714 CB 1.596 50 residues pruned to eliminate duplicates Z: 81 63.995 2.232 0.795 0.657 0.963 0.675 CB 1.604 81 residues pruned to eliminate duplicates Z: 46 43.093 2.263 0.689 0.590 0.978 0.689 CB 1.578 46 residues pruned to eliminate duplicates Z: 47 49.484 2.270 0.779 0.621 0.957 0.652 CB 1.685 47 residues pruned to eliminate duplicates Z: 48 42.129 2.212 0.711 0.583 0.936 0.702 CB 1.602 48 residues pruned to eliminate duplicates Z: 54 47.655 2.216 0.749 0.598 0.962 0.660 CB 1.599 54 residues pruned to eliminate duplicates Z: 81 61.101 2.225 0.774 0.642 0.963 0.688 CB 1.574 81 residues pruned to eliminate duplicates Z: 48 41.541 2.213 0.686 0.591 0.957 0.702 CB 1.555 48 residues pruned to eliminate duplicates Z: 84 66.931 2.265 0.748 0.670 0.964 0.699 CB 1.645 84 residues pruned to eliminate duplicates Z: 49 42.851 2.231 0.722 0.601 0.938 0.750 CB 1.561 49 residues pruned to eliminate duplicates Z: 48 49.052 2.268 0.757 0.598 0.979 0.660 CB 1.670 48 residues pruned to eliminate duplicates Z: 32 42.357 2.255 0.642 0.712 1.000 0.774 CB 1.695 32 residues pruned to eliminate duplicates Z: 53 37.538 2.150 0.676 0.527 0.923 0.654 CB 1.523 53 residues pruned to eliminate duplicates Z: 82 64.144 2.190 0.814 0.672 0.963 0.593 CB 1.590 82 residues pruned to eliminate duplicates Z: 33 38.829 2.210 0.586 0.719 1.000 0.719 CB 1.606 33 residues pruned to eliminate duplicates Z: 49 45.520 2.247 0.641 0.609 0.979 0.750 CB 1.641 49 residues pruned to eliminate duplicates Z: 16 14.151 2.180 0.522 0.346 0.867 0.467 CB 1.502 16 residues pruned to eliminate duplicates Z: 8 6.701 1.959 0.284 0.471 0.857 0.571 CA 1.210 8 residues pruned to eliminate duplicates Z: 29 30.423 2.110 0.846 0.586 0.893 0.679 CB 1.522 29 residues pruned to eliminate duplicates Z: 17 16.517 2.163 0.782 0.441 0.812 0.500 CB 1.402 17 residues pruned to eliminate duplicates Z: 14 14.999 2.224 0.668 0.430 0.769 0.615 CB 1.567 14 residues pruned to eliminate duplicates Z: 13 18.235 2.209 0.626 0.537 0.917 0.667 CA 1.542 13 residues pruned to eliminate duplicates Z: 10 21.892 2.322 0.728 0.669 1.000 0.778 CB 1.555 10 residues pruned to eliminate duplicates Z: 17 15.927 2.130 0.796 0.456 0.812 0.562 CB 1.339 17 residues pruned to eliminate duplicates Z: 60 42.229 2.167 0.718 0.520 0.915 0.678 CB 1.582 60 residues pruned to eliminate duplicates Z: 14 22.249 2.276 0.852 0.536 0.923 0.692 CB 1.530 14 residues pruned to eliminate duplicates Z: 15 21.308 2.241 0.882 0.499 0.857 0.714 CB 1.577 15 residues pruned to eliminate duplicates Z: 23 23.718 2.186 0.652 0.546 0.864 0.727 CB 1.549 23 residues pruned to eliminate duplicates Z: 15 17.638 2.111 0.787 0.458 0.857 0.643 CB 1.522 15 residues pruned to eliminate duplicates Z: 17 13.499 1.908 0.436 0.554 0.938 0.625 CB 1.246 17 residues pruned to eliminate duplicates Z: 99 57.550 2.135 0.733 0.643 0.939 0.735 CB 1.464 99 residues pruned to eliminate duplicates Z: 87 53.544 2.165 0.688 0.615 0.965 0.686 CB 1.468 87 residues pruned to eliminate duplicates Z: 82 49.798 2.158 0.635 0.631 0.951 0.667 CB 1.457 56 residues pruned to eliminate duplicates Z: 22 29.837 1.993 0.826 0.889 0.952 0.762 CB 1.353 22 residues pruned to eliminate duplicates Z: 85 57.136 2.171 0.805 0.652 0.952 0.714 CB 1.450 39 residues pruned to eliminate duplicates Z: 21 27.515 2.032 0.588 0.900 0.950 0.850 CB 1.433 21 residues pruned to eliminate duplicates Z: 50 48.478 2.212 0.740 0.712 0.939 0.714 CB 1.582 50 residues pruned to eliminate duplicates Z: 95 55.086 2.166 0.698 0.626 0.947 0.691 CB 1.449 95 residues pruned to eliminate duplicates Z: 40 38.835 2.145 0.581 0.674 0.974 0.821 CB 1.603 40 residues pruned to eliminate duplicates Z: 88 54.926 2.168 0.733 0.637 0.954 0.655 CB 1.445 88 residues pruned to eliminate duplicates Z: 39 47.654 2.242 0.825 0.742 0.947 0.763 CB 1.606 39 residues pruned to eliminate duplicates Z: 46 37.918 2.112 0.647 0.624 0.956 0.800 CA 1.513 46 residues pruned to eliminate duplicates Z: 33 34.348 2.200 0.672 0.603 0.938 0.781 CB 1.596 33 residues pruned to eliminate duplicates Z: 51 48.288 2.164 0.782 0.694 0.940 0.740 CB 1.577 51 residues pruned to eliminate duplicates Z: 35 33.752 2.195 0.521 0.650 0.941 0.853 CB 1.602 35 residues pruned to eliminate duplicates Z: 33 34.760 2.209 0.699 0.578 0.938 0.781 CB 1.620 33 residues pruned to eliminate duplicates Z: 30 35.612 2.251 0.634 0.670 0.931 0.828 CB 1.650 30 residues pruned to eliminate duplicates Z: 36 32.930 2.195 0.560 0.615 0.914 0.800 CB 1.596 36 residues pruned to eliminate duplicates Z: 38 52.449 2.284 0.887 0.737 1.000 0.703 CB 1.617 38 residues pruned to eliminate duplicates Z: 35 37.441 2.243 0.676 0.615 0.941 0.824 CB 1.627 35 residues pruned to eliminate duplicates Z: 49 40.712 2.090 0.764 0.644 0.917 0.708 CB 1.520 49 residues pruned to eliminate duplicates Z: 40 38.904 2.217 0.741 0.682 0.897 0.692 CB 1.522 40 residues pruned to eliminate duplicates Z: 30 39.629 2.234 0.854 0.722 0.897 0.655 CB 1.622 30 residues pruned to eliminate duplicates Z: 34 33.881 2.170 0.782 0.596 0.909 0.848 CB 1.530 34 residues pruned to eliminate duplicates Z: 42 37.272 2.125 0.736 0.679 0.927 0.659 CB 1.444 42 residues pruned to eliminate duplicates Z: 36 39.702 2.180 0.846 0.654 0.943 0.800 CB 1.532 36 residues pruned to eliminate duplicates Z: 36 36.634 2.075 0.877 0.612 0.943 0.657 CB 1.516 36 residues pruned to eliminate duplicates Z: 38 48.801 2.273 0.860 0.741 0.973 0.703 CB 1.571 38 residues pruned to eliminate duplicates Z: 40 43.499 2.200 0.897 0.695 0.897 0.692 CB 1.556 40 residues pruned to eliminate duplicates Z: 31 40.657 2.194 0.891 0.657 0.933 0.767 CB 1.657 31 residues pruned to eliminate duplicates Z: 39 49.219 2.239 0.851 0.716 0.974 0.711 CB 1.626 39 residues pruned to eliminate duplicates Z: 39 46.381 2.232 0.807 0.736 0.974 0.763 CB 1.550 39 residues pruned to eliminate duplicates Z: 41 41.618 2.217 0.807 0.665 0.925 0.725 CB 1.524 41 residues pruned to eliminate duplicates Z: 38 46.409 2.272 0.772 0.699 0.973 0.622 CB 1.624 38 residues pruned to eliminate duplicates Z: 29 40.052 2.236 0.734 0.756 0.964 0.643 CB 1.612 29 residues pruned to eliminate duplicates Z: 12 25.218 2.232 0.905 0.767 0.909 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 14 15.696 1.955 0.921 0.573 0.923 0.538 CB 1.170 14 residues pruned to eliminate duplicates Z: 83 56.843 2.147 0.781 0.608 0.976 0.598 CB 1.519 83 residues pruned to eliminate duplicates Z: 108 54.357 2.093 0.692 0.576 0.944 0.682 CB 1.461 96 residues pruned to eliminate duplicates Z: 11 10.665 1.761 0.572 0.605 0.800 0.700 CB 1.377 11 residues pruned to eliminate duplicates Z: 91 57.881 2.128 0.769 0.613 0.967 0.711 CB 1.506 91 residues pruned to eliminate duplicates Z: 49 38.497 2.092 0.720 0.631 0.979 0.688 CB 1.395 49 residues pruned to eliminate duplicates Z: 70 36.325 2.078 0.643 0.531 0.913 0.638 CB 1.361 70 residues pruned to eliminate duplicates Z: 36 30.867 2.192 0.760 0.559 0.943 0.743 CB 1.355 36 residues pruned to eliminate duplicates Z: 49 33.440 2.099 0.583 0.614 0.979 0.729 CB 1.332 49 residues pruned to eliminate duplicates Z: 37 34.574 2.144 0.925 0.554 0.972 0.722 CB 1.363 37 residues pruned to eliminate duplicates Z: 61 43.188 2.134 0.796 0.627 0.933 0.717 CB 1.382 71 residues pruned to eliminate duplicates Z: 6 5.219 1.766 0.970 0.371 0.800 0.600 CA 0.963 6 residues pruned to eliminate duplicates Z: 34 32.364 2.187 0.870 0.557 1.000 0.727 CB 1.303 34 residues pruned to eliminate duplicates Z: 85 52.969 2.124 0.860 0.650 0.929 0.631 CB 1.370 85 residues pruned to eliminate duplicates Z: 87 53.880 2.163 0.702 0.616 0.965 0.698 CB 1.467 87 residues pruned to eliminate duplicates Z: 81 55.672 2.171 0.795 0.643 0.925 0.688 CB 1.512 81 residues pruned to eliminate duplicates Z: 7 4.827 1.861 0.382 0.387 0.833 0.333 CB 1.036 Z: 54 23.336 1.940 0.475 0.478 0.868 0.566 CB 1.321 61 residues pruned to eliminate duplicates Z: 9 5.263 1.729 0.362 0.328 0.875 0.375 CB 1.091 9 residues pruned to eliminate duplicates Z: 14 9.225 1.814 0.549 0.362 0.923 0.462 CB 1.144 182 residues left after pruning, divided into chains as follows: A: 176 B: 6 CC for partial structure against native data = 40.72 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.422, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1202 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 33.593 2.268 0.747 0.932 1.000 0.769 CB 1.642 B: 16 37.308 2.198 0.950 0.910 1.000 0.933 CB 1.594 C: 22 31.163 2.131 0.556 0.909 0.952 0.810 CB 1.528 15 residues pruned to eliminate duplicates D: 13 31.822 2.309 0.657 0.925 1.000 1.000 CB 1.685 13 residues pruned to eliminate duplicates E: 14 32.267 2.260 0.748 0.947 1.000 1.000 CB 1.565 14 residues pruned to eliminate duplicates F: 21 35.491 2.195 0.764 0.889 1.000 0.750 CB 1.476 G: 9 24.932 2.304 0.527 0.915 1.000 1.000 CA 1.770 9 residues pruned to eliminate duplicates H: 22 33.148 2.167 0.728 0.922 1.000 0.667 CB 1.358 22 residues pruned to eliminate duplicates I: 28 43.791 2.234 0.813 0.736 0.963 0.815 CB 1.748 13 residues pruned to eliminate duplicates J: 15 40.948 2.265 0.965 0.933 1.000 1.000 CB 1.716 16 residues pruned to eliminate duplicates K: 53 40.011 2.123 0.671 0.568 0.981 0.654 CB 1.494 31 residues pruned to eliminate duplicates L: 38 47.194 2.216 0.760 0.764 0.946 0.703 CB 1.664 36 residues pruned to eliminate duplicates M: 23 44.265 2.151 1.022 0.923 0.955 0.773 CB 1.597 15 residues pruned to eliminate duplicates N: 23 39.142 2.126 0.673 0.899 1.000 0.773 CB 1.677 23 residues pruned to eliminate duplicates O: 39 34.050 2.152 0.538 0.700 0.921 0.632 CB 1.510 23 residues pruned to eliminate duplicates P: 22 29.876 2.189 0.450 0.883 1.000 0.857 CB 1.486 Q: 23 30.161 2.160 0.565 0.870 0.909 0.818 CB 1.527 23 residues pruned to eliminate duplicates R: 15 40.327 2.260 1.073 0.940 1.000 0.929 CB 1.597 15 residues pruned to eliminate duplicates S: 51 40.936 2.190 0.696 0.573 0.940 0.700 CB 1.546 51 residues pruned to eliminate duplicates T: 23 38.983 2.138 1.069 0.917 0.864 0.773 CB 1.535 23 residues pruned to eliminate duplicates U: 22 33.377 2.124 0.666 0.890 1.000 0.810 CB 1.481 21 residues pruned to eliminate duplicates V: 14 15.698 1.897 0.884 0.538 1.000 0.615 CB 1.174 W: 24 32.471 2.090 0.586 0.883 0.957 0.913 CB 1.545 22 residues pruned to eliminate duplicates X: 22 35.151 2.220 0.792 0.912 0.952 0.810 CB 1.433 22 residues pruned to eliminate duplicates Y: 46 45.476 2.248 0.721 0.615 1.000 0.756 CB 1.572 24 residues pruned to eliminate duplicates Z: 11 7.947 1.960 0.480 0.560 0.700 0.600 CA 1.167 Z: 16 31.825 2.164 0.783 0.933 1.000 0.867 CB 1.486 16 residues pruned to eliminate duplicates Z: 74 51.553 2.182 0.631 0.624 0.959 0.685 CB 1.573 77 residues pruned to eliminate duplicates Z: 43 44.373 2.248 0.802 0.650 0.976 0.690 CB 1.506 43 residues pruned to eliminate duplicates Z: 22 44.676 2.266 0.899 0.919 0.952 0.429 CB 1.677 23 residues pruned to eliminate duplicates Z: 39 40.173 2.138 0.637 0.657 0.947 0.763 CB 1.700 39 residues pruned to eliminate duplicates Z: 22 34.313 2.120 0.668 0.896 1.000 0.762 CB 1.517 22 residues pruned to eliminate duplicates Z: 83 66.484 2.226 0.801 0.657 0.951 0.683 CB 1.664 83 residues pruned to eliminate duplicates Z: 81 61.634 2.217 0.754 0.663 0.963 0.675 CB 1.583 81 residues pruned to eliminate duplicates Z: 22 27.396 2.185 0.335 0.868 0.952 0.667 CB 1.573 22 residues pruned to eliminate duplicates Z: 20 27.889 2.180 0.354 0.909 1.000 0.737 CB 1.537 20 residues pruned to eliminate duplicates Z: 12 18.374 1.995 0.505 0.860 0.909 0.727 CB 1.492 12 residues pruned to eliminate duplicates Z: 73 59.327 2.178 0.832 0.646 0.944 0.639 CB 1.619 73 residues pruned to eliminate duplicates Z: 10 23.689 2.110 0.556 0.903 1.000 1.000 CA 1.713 10 residues pruned to eliminate duplicates Z: 22 38.252 2.255 0.607 0.902 1.000 0.952 CB 1.643 25 residues pruned to eliminate duplicates Z: 16 28.539 2.122 0.803 0.934 1.000 0.933 CB 1.343 16 residues pruned to eliminate duplicates Z: 85 58.138 2.211 0.739 0.645 0.952 0.702 CB 1.513 88 residues pruned to eliminate duplicates Z: 15 39.748 2.314 0.900 0.939 1.000 1.000 CB 1.680 15 residues pruned to eliminate duplicates Z: 38 43.380 2.186 0.691 0.739 0.919 0.757 CB 1.694 38 residues pruned to eliminate duplicates Z: 15 16.529 2.138 0.584 0.498 0.929 0.643 CB 1.407 11 residues pruned to eliminate duplicates Z: 13 20.667 2.072 0.516 0.709 1.000 0.833 CB 1.571 13 residues pruned to eliminate duplicates Z: 23 34.208 2.157 0.578 0.867 1.000 0.818 CB 1.568 23 residues pruned to eliminate duplicates Z: 15 24.558 2.236 0.503 0.942 1.000 1.000 CB 1.355 15 residues pruned to eliminate duplicates Z: 37 39.253 2.172 0.866 0.664 0.917 0.667 CB 1.512 37 residues pruned to eliminate duplicates Z: 22 30.019 2.121 0.473 0.850 0.952 0.667 CB 1.632 22 residues pruned to eliminate duplicates Z: 9 30.000 2.336 0.764 0.891 1.000 0.625 CA 1.849 9 residues pruned to eliminate duplicates Z: 83 58.949 2.189 0.748 0.643 0.939 0.683 CB 1.585 81 residues pruned to eliminate duplicates Z: 15 36.779 2.231 0.819 0.848 1.000 0.500 CB 1.798 15 residues pruned to eliminate duplicates Z: 22 35.716 2.082 0.802 0.863 1.000 0.714 CB 1.524 22 residues pruned to eliminate duplicates Z: 70 48.910 2.186 0.712 0.584 0.942 0.623 CB 1.541 70 residues pruned to eliminate duplicates Z: 26 25.805 2.097 0.800 0.490 0.960 0.640 CB 1.438 26 residues pruned to eliminate duplicates Z: 34 34.805 2.140 0.586 0.649 0.939 0.788 CB 1.654 34 residues pruned to eliminate duplicates Z: 15 39.238 2.281 0.884 0.920 1.000 0.714 CB 1.719 15 residues pruned to eliminate duplicates Z: 14 17.174 2.116 0.862 0.507 0.769 0.692 CB 1.561 14 residues pruned to eliminate duplicates Z: 29 36.249 2.134 0.831 0.690 0.964 0.750 CB 1.527 29 residues pruned to eliminate duplicates Z: 88 60.574 2.166 0.755 0.639 0.966 0.678 CB 1.554 87 residues pruned to eliminate duplicates Z: 15 14.835 2.105 0.550 0.464 0.929 0.571 CB 1.358 15 residues pruned to eliminate duplicates Z: 23 27.636 2.012 0.654 0.861 0.864 0.591 CB 1.506 23 residues pruned to eliminate duplicates Z: 9 8.119 2.128 0.612 0.356 0.625 0.625 CB 1.566 9 residues pruned to eliminate duplicates Z: 23 30.448 2.043 0.611 0.861 1.000 0.682 CB 1.450 23 residues pruned to eliminate duplicates Z: 46 42.636 2.245 0.657 0.606 0.978 0.689 CB 1.579 46 residues pruned to eliminate duplicates Z: 38 44.255 2.222 0.635 0.755 0.973 0.757 CB 1.639 38 residues pruned to eliminate duplicates Z: 13 17.170 2.045 0.768 0.820 0.917 0.750 CB 1.133 13 residues pruned to eliminate duplicates Z: 14 35.184 2.219 0.906 0.915 1.000 0.923 CB 1.632 14 residues pruned to eliminate duplicates Z: 22 40.595 2.195 0.984 0.912 0.952 0.714 CB 1.513 22 residues pruned to eliminate duplicates Z: 24 48.318 2.203 0.998 0.919 1.000 0.826 CB 1.613 24 residues pruned to eliminate duplicates Z: 23 40.364 2.237 0.845 0.923 0.955 0.818 CB 1.535 23 residues pruned to eliminate duplicates Z: 15 39.281 2.250 0.936 0.918 1.000 1.000 CB 1.699 15 residues pruned to eliminate duplicates Z: 51 40.576 2.199 0.723 0.556 0.940 0.640 CB 1.525 51 residues pruned to eliminate duplicates Z: 15 14.584 1.932 1.016 0.397 0.929 0.571 CB 1.201 15 residues pruned to eliminate duplicates Z: 23 43.601 2.131 1.049 0.921 1.000 0.682 CB 1.498 23 residues pruned to eliminate duplicates Z: 23 41.146 2.114 0.961 0.919 0.955 0.636 CB 1.562 23 residues pruned to eliminate duplicates Z: 23 33.621 2.153 0.496 0.891 1.000 0.818 CB 1.600 23 residues pruned to eliminate duplicates Z: 21 48.738 2.303 0.988 0.928 0.950 0.600 CB 1.755 21 residues pruned to eliminate duplicates Z: 30 38.585 2.185 0.647 0.703 0.966 0.759 CB 1.715 30 residues pruned to eliminate duplicates Z: 15 31.041 2.275 0.557 0.933 1.000 0.929 CB 1.634 15 residues pruned to eliminate duplicates Z: 15 15.266 1.967 0.522 0.432 1.000 0.643 CB 1.461 15 residues pruned to eliminate duplicates Z: 15 32.540 2.244 0.661 0.927 1.000 1.000 CA 1.635 15 residues pruned to eliminate duplicates Z: 38 36.610 2.167 0.607 0.678 0.946 0.838 CB 1.551 38 residues pruned to eliminate duplicates Z: 12 13.819 1.995 0.043 0.900 1.000 0.909 CA 1.430 12 residues pruned to eliminate duplicates Z: 24 26.799 2.039 0.452 0.863 0.870 0.739 CB 1.593 24 residues pruned to eliminate duplicates Z: 94 57.877 2.184 0.709 0.621 0.935 0.634 CB 1.533 94 residues pruned to eliminate duplicates Z: 13 14.229 1.874 0.367 0.637 1.000 0.750 CB 1.410 13 residues pruned to eliminate duplicates Z: 22 28.948 2.129 0.527 0.882 0.952 0.714 CB 1.476 22 residues pruned to eliminate duplicates Z: 9 16.182 1.899 0.335 0.911 1.000 0.750 CA 1.600 9 residues pruned to eliminate duplicates Z: 31 35.796 2.138 0.695 0.677 0.933 0.767 CB 1.641 31 residues pruned to eliminate duplicates Z: 15 30.363 2.228 0.541 0.923 1.000 0.857 CB 1.662 15 residues pruned to eliminate duplicates Z: 10 18.214 2.124 0.478 0.861 0.889 0.778 CA 1.599 10 residues pruned to eliminate duplicates Z: 45 38.986 2.222 0.840 0.516 0.909 0.659 CB 1.557 45 residues pruned to eliminate duplicates Z: 25 32.105 1.993 0.569 0.856 1.000 0.875 CB 1.545 25 residues pruned to eliminate duplicates Z: 22 34.586 2.200 0.609 0.876 0.952 0.905 CB 1.627 22 residues pruned to eliminate duplicates Z: 22 48.705 2.270 1.079 0.922 0.952 0.476 CB 1.662 22 residues pruned to eliminate duplicates Z: 22 33.484 2.101 0.647 0.871 1.000 0.810 CB 1.540 22 residues pruned to eliminate duplicates Z: 12 15.988 1.965 0.584 0.626 1.000 0.545 CB 1.375 12 residues pruned to eliminate duplicates Z: 44 43.628 2.232 0.680 0.681 0.953 0.791 CB 1.576 44 residues pruned to eliminate duplicates Z: 17 13.451 2.035 0.753 0.459 0.812 0.688 CB 1.210 17 residues pruned to eliminate duplicates Z: 57 39.522 2.144 0.699 0.577 0.911 0.661 CB 1.478 57 residues pruned to eliminate duplicates Z: 13 19.495 2.049 0.757 0.599 1.000 0.750 CB 1.422 13 residues pruned to eliminate duplicates Z: 107 55.178 2.162 0.710 0.568 0.906 0.689 CB 1.499 107 residues pruned to eliminate duplicates Z: 38 49.079 2.204 0.800 0.750 0.946 0.757 CB 1.720 38 residues pruned to eliminate duplicates Z: 21 27.990 2.115 0.487 0.879 1.000 0.800 CB 1.443 21 residues pruned to eliminate duplicates Z: 36 34.582 2.158 0.668 0.643 0.943 0.743 CB 1.506 36 residues pruned to eliminate duplicates Z: 50 36.594 2.157 0.478 0.569 0.980 0.755 CB 1.567 50 residues pruned to eliminate duplicates Z: 15 34.452 2.245 0.698 0.932 1.000 1.000 CB 1.687 15 residues pruned to eliminate duplicates Z: 39 45.762 2.263 0.750 0.731 0.974 0.763 CB 1.564 40 residues pruned to eliminate duplicates Z: 10 5.234 1.840 0.424 0.511 0.778 0.667 CB 0.847 Z: 21 37.943 2.258 0.687 0.923 0.950 0.650 CB 1.648 21 residues pruned to eliminate duplicates Z: 21 31.108 2.131 0.585 0.827 1.000 0.600 CB 1.553 21 residues pruned to eliminate duplicates Z: 23 37.013 2.150 0.848 0.901 0.955 0.682 CB 1.485 23 residues pruned to eliminate duplicates Z: 96 62.430 2.230 0.655 0.648 0.968 0.674 CB 1.562 96 residues pruned to eliminate duplicates Z: 31 35.490 2.168 0.614 0.661 1.000 0.800 CB 1.594 31 residues pruned to eliminate duplicates Z: 15 44.164 2.206 1.258 0.949 1.000 0.929 CB 1.636 15 residues pruned to eliminate duplicates Z: 51 37.747 2.167 0.663 0.543 0.940 0.720 CB 1.511 51 residues pruned to eliminate duplicates Z: 22 32.775 2.076 0.637 0.853 0.952 0.714 CB 1.633 22 residues pruned to eliminate duplicates Z: 22 20.198 2.165 0.657 0.417 0.952 0.714 CB 1.406 22 residues pruned to eliminate duplicates Z: 13 25.951 2.155 0.841 0.798 0.917 0.750 CB 1.588 13 residues pruned to eliminate duplicates Z: 8 13.814 2.212 0.223 0.910 1.000 1.000 CB 1.370 8 residues pruned to eliminate duplicates Z: 11 26.643 2.166 0.746 0.923 1.000 0.800 CB 1.565 11 residues pruned to eliminate duplicates Z: 15 39.501 2.198 1.115 0.907 1.000 0.643 CB 1.614 15 residues pruned to eliminate duplicates Z: 23 32.030 2.105 0.526 0.885 1.000 0.773 CB 1.535 23 residues pruned to eliminate duplicates Z: 15 17.251 2.195 0.601 0.533 0.857 0.714 CB 1.481 15 residues pruned to eliminate duplicates Z: 23 31.381 2.137 0.502 0.859 1.000 0.773 CB 1.534 23 residues pruned to eliminate duplicates Z: 19 21.242 2.003 1.094 0.502 0.833 0.500 CB 1.430 19 residues pruned to eliminate duplicates Z: 83 70.621 2.238 0.847 0.675 0.988 0.780 CB 1.626 83 residues pruned to eliminate duplicates Z: 58 52.620 2.240 0.925 0.627 0.930 0.719 CB 1.543 58 residues pruned to eliminate duplicates Z: 22 31.794 2.088 0.733 0.875 1.000 0.810 CB 1.394 22 residues pruned to eliminate duplicates Z: 23 25.659 2.142 0.438 0.861 0.864 0.682 CB 1.510 23 residues pruned to eliminate duplicates Z: 22 20.668 2.012 0.546 0.483 1.000 0.714 CA 1.475 22 residues pruned to eliminate duplicates Z: 33 28.314 2.039 0.591 0.666 0.906 0.719 CB 1.461 33 residues pruned to eliminate duplicates Z: 38 39.193 2.223 0.537 0.731 0.946 0.784 CB 1.619 38 residues pruned to eliminate duplicates Z: 23 44.320 2.157 1.018 0.917 0.955 0.909 CB 1.605 23 residues pruned to eliminate duplicates Z: 22 25.873 2.036 0.484 0.792 0.952 0.571 CB 1.518 22 residues pruned to eliminate duplicates Z: 17 23.108 2.028 0.613 0.860 0.938 0.688 CB 1.385 17 residues pruned to eliminate duplicates Z: 23 34.790 2.146 0.730 0.869 1.000 0.864 CB 1.460 23 residues pruned to eliminate duplicates Z: 94 55.593 2.158 0.709 0.617 0.935 0.677 CB 1.495 94 residues pruned to eliminate duplicates Z: 6 2.798 1.340 1.022 0.438 0.600 0.400 CB 0.821 Z: 15 30.297 2.281 0.540 0.929 1.000 0.929 CA 1.613 15 residues pruned to eliminate duplicates Z: 12 12.018 1.927 0.658 0.402 0.909 0.455 CB 1.383 12 residues pruned to eliminate duplicates Z: 9 12.746 2.011 0.731 0.453 0.875 0.625 CA 1.552 9 residues pruned to eliminate duplicates Z: 22 24.807 2.158 0.529 0.627 0.952 0.714 CB 1.528 22 residues pruned to eliminate duplicates Z: 6 2.648 1.197 0.299 0.633 1.000 0.800 N 0.672 Z: 10 8.004 1.791 0.415 0.393 0.889 0.556 CA 1.326 10 residues pruned to eliminate duplicates Z: 15 21.694 1.963 0.852 0.582 1.000 0.786 CB 1.475 15 residues pruned to eliminate duplicates Z: 13 24.950 2.071 0.708 0.906 0.917 0.750 CB 1.580 13 residues pruned to eliminate duplicates Z: 94 61.555 2.189 0.748 0.635 0.935 0.688 CB 1.571 94 residues pruned to eliminate duplicates Z: 14 29.089 2.075 1.047 0.731 1.000 0.923 CB 1.544 14 residues pruned to eliminate duplicates Z: 83 62.394 2.216 0.705 0.660 0.951 0.659 CB 1.653 83 residues pruned to eliminate duplicates Z: 14 17.608 1.967 0.572 0.678 1.000 0.769 CB 1.341 14 residues pruned to eliminate duplicates Z: 14 24.151 2.073 0.850 0.680 1.000 0.846 CB 1.480 14 residues pruned to eliminate duplicates Z: 37 49.674 2.244 0.753 0.729 0.972 0.639 CB 1.761 37 residues pruned to eliminate duplicates Z: 7 2.571 1.266 0.508 0.392 1.000 0.667 CB 0.617 7 residues pruned to eliminate duplicates Z: 30 29.486 2.199 0.552 0.642 0.897 0.793 CB 1.567 30 residues pruned to eliminate duplicates Z: 29 39.749 2.174 0.755 0.714 0.964 0.786 CA 1.682 29 residues pruned to eliminate duplicates Z: 16 8.575 1.599 0.328 0.424 0.933 0.467 CB 1.209 16 residues pruned to eliminate duplicates Z: 16 12.018 1.866 0.671 0.474 0.867 0.600 CB 1.178 16 residues pruned to eliminate duplicates Z: 46 39.696 2.205 0.730 0.627 0.933 0.711 CB 1.475 46 residues pruned to eliminate duplicates Z: 28 42.874 2.188 0.943 0.728 0.963 0.852 CB 1.641 28 residues pruned to eliminate duplicates Z: 60 50.540 2.272 0.741 0.576 0.966 0.695 CB 1.600 60 residues pruned to eliminate duplicates Z: 21 43.178 2.233 0.893 0.939 0.950 0.850 CB 1.672 21 residues pruned to eliminate duplicates Z: 29 41.268 2.201 0.819 0.695 1.000 0.857 CB 1.629 29 residues pruned to eliminate duplicates Z: 23 28.278 2.094 0.640 0.854 0.909 0.818 CB 1.426 23 residues pruned to eliminate duplicates Z: 50 35.113 2.104 0.637 0.607 0.878 0.653 CB 1.500 50 residues pruned to eliminate duplicates Z: 29 21.023 1.939 0.742 0.381 0.964 0.536 CB 1.383 29 residues pruned to eliminate duplicates Z: 30 18.970 1.869 0.710 0.504 0.862 0.655 CB 1.272 30 residues pruned to eliminate duplicates Z: 23 36.052 2.114 0.723 0.889 1.000 0.773 CB 1.519 23 residues pruned to eliminate duplicates Z: 24 50.361 2.264 0.902 0.915 1.000 0.696 CB 1.723 24 residues pruned to eliminate duplicates Z: 6 6.872 1.632 0.765 0.845 1.000 1.000 CB 0.793 Z: 97 57.396 2.198 0.665 0.596 0.948 0.646 CB 1.540 97 residues pruned to eliminate duplicates Z: 22 28.320 2.114 0.494 0.873 0.905 0.810 CB 1.575 22 residues pruned to eliminate duplicates Z: 22 29.814 2.129 0.512 0.880 1.000 0.714 CB 1.464 22 residues pruned to eliminate duplicates Z: 22 27.218 2.074 0.465 0.898 0.952 0.810 CB 1.469 32 residues pruned to eliminate duplicates Z: 25 31.686 2.068 0.601 0.868 0.958 0.792 CB 1.490 25 residues pruned to eliminate duplicates Z: 25 31.973 2.168 0.574 0.796 1.000 0.792 CB 1.475 25 residues pruned to eliminate duplicates Z: 22 26.573 2.118 0.549 0.888 0.905 0.667 CB 1.407 22 residues pruned to eliminate duplicates Z: 12 19.652 1.983 0.783 0.812 1.000 0.455 CB 1.277 12 residues pruned to eliminate duplicates Z: 15 21.659 1.991 0.623 0.690 1.000 0.857 CB 1.505 15 residues pruned to eliminate duplicates Z: 69 49.694 2.095 0.745 0.600 0.985 0.662 CB 1.521 69 residues pruned to eliminate duplicates Z: 6 4.801 1.689 0.831 0.447 0.800 0.400 N 0.917 Z: 10 2.698 1.518 0.514 0.191 0.667 0.444 CA 0.849 Z: 15 25.886 2.217 0.472 0.925 1.000 0.929 CB 1.487 15 residues pruned to eliminate duplicates Z: 22 29.295 2.127 0.519 0.909 0.952 0.905 CB 1.475 22 residues pruned to eliminate duplicates Z: 22 30.769 2.116 0.766 0.749 0.857 0.571 CB 1.678 22 residues pruned to eliminate duplicates Z: 46 37.228 2.152 0.571 0.576 0.978 0.644 CB 1.561 46 residues pruned to eliminate duplicates Z: 13 16.292 2.159 0.551 0.462 0.917 0.583 CB 1.594 13 residues pruned to eliminate duplicates Z: 38 41.962 2.137 0.774 0.697 0.946 0.730 CB 1.607 38 residues pruned to eliminate duplicates Z: 12 17.078 1.893 0.600 0.823 0.909 0.727 CA 1.414 12 residues pruned to eliminate duplicates Z: 11 24.793 2.086 0.855 0.845 0.900 0.800 CB 1.673 11 residues pruned to eliminate duplicates Z: 49 42.428 2.161 0.748 0.580 0.958 0.646 CB 1.566 49 residues pruned to eliminate duplicates Z: 10 16.184 2.287 0.476 0.678 1.000 0.778 CB 1.357 10 residues pruned to eliminate duplicates Z: 65 47.936 2.159 0.740 0.655 0.969 0.703 CB 1.426 65 residues pruned to eliminate duplicates Z: 6 3.390 1.290 0.149 0.535 1.000 0.800 C 0.989 6 residues pruned to eliminate duplicates Z: 22 32.170 2.152 0.900 0.680 0.952 0.714 CB 1.527 22 residues pruned to eliminate duplicates Z: 28 29.903 2.271 0.926 0.462 0.963 0.815 CB 1.420 28 residues pruned to eliminate duplicates Z: 9 21.473 2.252 0.590 0.755 1.000 0.875 CB 1.690 9 residues pruned to eliminate duplicates Z: 60 45.187 2.167 0.699 0.588 0.966 0.712 CB 1.520 60 residues pruned to eliminate duplicates Z: 13 15.670 2.276 0.558 0.519 0.917 0.667 CB 1.366 14 residues pruned to eliminate duplicates Z: 24 36.592 2.061 0.766 0.844 1.000 0.783 CB 1.560 24 residues pruned to eliminate duplicates Z: 24 42.022 2.234 0.881 0.691 1.000 0.739 CB 1.751 24 residues pruned to eliminate duplicates Z: 30 24.884 2.019 0.844 0.567 0.862 0.690 CB 1.350 30 residues pruned to eliminate duplicates Z: 10 24.882 2.082 0.851 0.924 0.889 0.778 CA 1.700 10 residues pruned to eliminate duplicates Z: 23 27.454 2.121 0.459 0.866 0.909 0.773 CB 1.524 23 residues pruned to eliminate duplicates Z: 8 4.793 1.381 0.647 0.458 0.857 0.714 C 0.970 Z: 71 56.946 2.241 0.711 0.618 0.943 0.586 CB 1.684 71 residues pruned to eliminate duplicates Z: 14 19.782 2.081 0.545 0.663 0.923 0.769 CA 1.590 14 residues pruned to eliminate duplicates Z: 6 7.013 1.478 0.730 0.542 1.000 0.600 CB 1.177 Z: 7 2.827 1.408 0.089 0.546 1.000 0.833 CB 0.719 Z: 14 12.756 2.015 0.613 0.518 0.846 0.615 CB 1.263 14 residues pruned to eliminate duplicates Z: 8 4.265 1.638 0.400 0.298 1.000 0.429 CB 0.881 Using tripeptides from previous cycle as seeds Z: 6 3.237 1.490 0.489 0.387 1.000 0.800 CA 0.735 6 residues pruned to eliminate duplicates Z: 38 39.736 2.122 0.763 0.697 0.892 0.703 CB 1.636 38 residues pruned to eliminate duplicates Z: 38 48.667 2.184 0.847 0.749 0.946 0.541 CB 1.679 38 residues pruned to eliminate duplicates Z: 38 46.624 2.188 0.745 0.723 0.946 0.784 CA 1.735 38 residues pruned to eliminate duplicates Z: 29 41.577 2.213 0.800 0.757 0.964 0.893 CB 1.627 29 residues pruned to eliminate duplicates Z: 15 17.898 1.922 0.600 0.629 1.000 0.857 CB 1.378 15 residues pruned to eliminate duplicates Z: 37 46.209 2.212 0.814 0.709 0.944 0.639 CB 1.681 37 residues pruned to eliminate duplicates Z: 29 38.517 2.210 0.712 0.683 0.964 0.786 CB 1.685 29 residues pruned to eliminate duplicates Z: 29 41.620 2.170 0.891 0.692 0.964 0.750 CB 1.668 29 residues pruned to eliminate duplicates Z: 36 40.455 2.158 0.868 0.645 0.914 0.686 CB 1.621 36 residues pruned to eliminate duplicates Z: 55 51.093 2.219 0.770 0.625 0.963 0.667 CB 1.634 55 residues pruned to eliminate duplicates Z: 84 66.009 2.222 0.764 0.651 0.964 0.687 CB 1.666 84 residues pruned to eliminate duplicates Z: 29 44.287 2.202 0.814 0.740 1.000 0.714 CB 1.691 29 residues pruned to eliminate duplicates Z: 77 58.628 2.190 0.770 0.611 0.961 0.605 CB 1.625 77 residues pruned to eliminate duplicates Z: 38 53.926 2.187 0.945 0.732 0.973 0.730 CB 1.739 38 residues pruned to eliminate duplicates Z: 14 34.898 2.294 0.915 0.938 1.000 0.692 CB 1.533 14 residues pruned to eliminate duplicates Z: 28 44.953 2.256 0.857 0.738 1.000 0.778 CB 1.668 28 residues pruned to eliminate duplicates Z: 84 57.689 2.207 0.823 0.606 0.916 0.639 CB 1.555 84 residues pruned to eliminate duplicates Z: 18 28.599 2.016 1.096 0.666 0.941 0.471 CB 1.496 18 residues pruned to eliminate duplicates Z: 29 43.082 2.155 1.043 0.693 0.964 0.571 CB 1.608 29 residues pruned to eliminate duplicates Z: 14 37.098 2.254 0.992 0.934 1.000 0.615 CB 1.599 14 residues pruned to eliminate duplicates Z: 19 31.156 2.191 0.964 0.714 0.944 0.444 CB 1.488 19 residues pruned to eliminate duplicates Z: 36 52.833 2.237 0.883 0.807 0.943 0.686 CB 1.720 36 residues pruned to eliminate duplicates Z: 81 60.994 2.214 0.744 0.658 0.963 0.637 CB 1.585 81 residues pruned to eliminate duplicates Z: 37 49.126 2.169 0.975 0.738 0.917 0.611 CB 1.684 37 residues pruned to eliminate duplicates Z: 94 73.403 2.256 0.875 0.654 0.968 0.613 CB 1.611 107 residues pruned to eliminate duplicates Z: 22 47.204 2.277 1.011 0.912 0.952 0.619 CB 1.673 22 residues pruned to eliminate duplicates Z: 61 49.658 2.190 0.766 0.583 0.967 0.667 CB 1.583 61 residues pruned to eliminate duplicates Z: 12 25.531 1.986 1.035 0.773 0.909 0.727 CA 1.645 12 residues pruned to eliminate duplicates Z: 82 61.861 2.236 0.717 0.659 0.963 0.654 CB 1.605 82 residues pruned to eliminate duplicates Z: 12 20.214 2.025 0.774 0.729 0.909 0.727 CB 1.519 12 residues pruned to eliminate duplicates Z: 53 48.331 2.231 0.809 0.624 0.885 0.538 CB 1.670 53 residues pruned to eliminate duplicates Z: 14 21.107 1.887 0.733 0.793 0.923 0.692 CA 1.499 14 residues pruned to eliminate duplicates Z: 81 61.375 2.221 0.753 0.669 0.925 0.625 CB 1.631 81 residues pruned to eliminate duplicates Z: 83 66.399 2.263 0.776 0.642 0.963 0.683 CB 1.658 83 residues pruned to eliminate duplicates Z: 54 42.161 2.154 0.771 0.536 0.906 0.566 CB 1.619 54 residues pruned to eliminate duplicates Z: 19 17.719 2.061 0.752 0.397 0.889 0.611 CB 1.451 19 residues pruned to eliminate duplicates Z: 148 67.171 2.197 0.678 0.572 0.925 0.667 CB 1.515 180 residues pruned to eliminate duplicates Z: 7 6.636 1.935 0.590 0.162 1.000 0.000 CA 1.331 7 residues pruned to eliminate duplicates Z: 70 44.806 2.189 0.683 0.563 0.913 0.580 CB 1.508 70 residues pruned to eliminate duplicates Z: 46 43.021 2.251 0.722 0.605 0.978 0.733 CB 1.531 46 residues pruned to eliminate duplicates Z: 47 46.039 2.229 0.854 0.614 0.978 0.674 CB 1.507 47 residues pruned to eliminate duplicates Z: 48 44.028 2.216 0.756 0.575 0.979 0.681 CB 1.570 48 residues pruned to eliminate duplicates Z: 54 46.957 2.208 0.678 0.620 0.943 0.736 CB 1.647 54 residues pruned to eliminate duplicates Z: 47 43.960 2.207 0.747 0.602 0.978 0.652 CB 1.559 47 residues pruned to eliminate duplicates Z: 48 43.816 2.213 0.684 0.614 0.979 0.745 CB 1.573 48 residues pruned to eliminate duplicates Z: 49 46.825 2.215 0.716 0.624 0.979 0.646 CB 1.615 49 residues pruned to eliminate duplicates Z: 48 49.409 2.258 0.832 0.604 0.979 0.638 CB 1.613 48 residues pruned to eliminate duplicates Z: 93 62.900 2.205 0.770 0.633 0.957 0.652 CB 1.551 93 residues pruned to eliminate duplicates Z: 47 45.507 2.239 0.688 0.613 1.000 0.717 CB 1.595 47 residues pruned to eliminate duplicates Z: 47 47.245 2.243 0.795 0.609 0.978 0.696 CB 1.595 47 residues pruned to eliminate duplicates Z: 47 45.418 2.251 0.741 0.612 0.978 0.696 CB 1.571 47 residues pruned to eliminate duplicates Z: 81 60.278 2.211 0.732 0.619 0.975 0.700 CB 1.613 81 residues pruned to eliminate duplicates Z: 48 40.897 2.184 0.677 0.605 0.957 0.638 CB 1.539 48 residues pruned to eliminate duplicates Z: 60 45.988 2.198 0.755 0.583 0.966 0.644 CB 1.483 60 residues pruned to eliminate duplicates Z: 60 40.616 2.210 0.718 0.554 0.932 0.712 CB 1.417 60 residues pruned to eliminate duplicates Z: 80 59.228 2.188 0.771 0.621 0.924 0.658 CB 1.661 82 residues pruned to eliminate duplicates Z: 24 32.615 2.106 0.617 0.867 0.913 0.783 CB 1.600 24 residues pruned to eliminate duplicates Z: 40 34.982 2.089 0.703 0.662 0.923 0.744 CB 1.468 40 residues pruned to eliminate duplicates Z: 60 46.052 2.226 0.750 0.586 0.966 0.712 CB 1.467 60 residues pruned to eliminate duplicates Z: 67 45.528 2.202 0.736 0.567 0.909 0.652 CB 1.512 67 residues pruned to eliminate duplicates Z: 78 44.676 2.100 0.731 0.532 0.896 0.636 CB 1.514 78 residues pruned to eliminate duplicates Z: 48 42.642 2.226 0.578 0.604 0.979 0.766 CB 1.639 48 residues pruned to eliminate duplicates Z: 102 62.899 2.179 0.788 0.626 0.950 0.663 CB 1.501 100 residues pruned to eliminate duplicates Z: 11 10.173 2.090 -0.270 0.931 1.000 0.900 CB 1.472 11 residues pruned to eliminate duplicates Z: 48 41.265 2.238 0.659 0.585 0.915 0.702 CB 1.633 48 residues pruned to eliminate duplicates Z: 32 41.426 2.233 0.710 0.708 1.000 0.806 CB 1.613 32 residues pruned to eliminate duplicates Z: 33 39.198 2.249 0.642 0.695 0.969 0.781 CB 1.621 33 residues pruned to eliminate duplicates Z: 81 67.020 2.244 0.782 0.677 0.950 0.688 CB 1.677 81 residues pruned to eliminate duplicates Z: 23 35.196 2.181 0.580 0.887 0.955 0.727 CB 1.645 23 residues pruned to eliminate duplicates Z: 81 67.243 2.223 0.770 0.684 0.975 0.650 CB 1.655 81 residues pruned to eliminate duplicates Z: 23 36.050 2.202 0.662 0.867 0.955 0.682 CB 1.609 23 residues pruned to eliminate duplicates Z: 83 63.461 2.211 0.761 0.653 0.963 0.707 CB 1.620 83 residues pruned to eliminate duplicates Z: 82 67.390 2.223 0.841 0.659 0.963 0.667 CB 1.640 81 residues pruned to eliminate duplicates Z: 6 7.095 1.974 0.527 0.446 0.800 0.800 C 1.391 6 residues pruned to eliminate duplicates Z: 9 9.107 2.106 0.240 0.333 1.000 0.500 CB 1.479 9 residues pruned to eliminate duplicates Z: 16 15.900 2.023 0.686 0.482 0.867 0.600 CB 1.415 16 residues pruned to eliminate duplicates Z: 17 13.287 1.947 0.561 0.443 0.938 0.562 CB 1.236 17 residues pruned to eliminate duplicates Z: 14 15.714 2.055 0.710 0.497 0.846 0.692 CB 1.470 14 residues pruned to eliminate duplicates Z: 58 44.226 2.226 0.653 0.604 0.947 0.684 CB 1.522 58 residues pruned to eliminate duplicates Z: 68 48.480 2.199 0.773 0.579 0.940 0.657 CB 1.496 68 residues pruned to eliminate duplicates Z: 62 39.764 2.188 0.638 0.549 0.918 0.607 CB 1.475 62 residues pruned to eliminate duplicates Z: 51 38.463 2.099 0.741 0.602 0.900 0.600 CB 1.501 51 residues pruned to eliminate duplicates Z: 48 42.996 2.218 0.667 0.618 0.979 0.787 CB 1.550 48 residues pruned to eliminate duplicates Z: 59 39.455 2.207 0.627 0.533 0.931 0.724 CB 1.500 59 residues pruned to eliminate duplicates Z: 81 57.290 2.214 0.725 0.656 0.963 0.675 CB 1.507 81 residues pruned to eliminate duplicates Z: 84 59.431 2.180 0.732 0.644 0.964 0.699 CB 1.567 84 residues pruned to eliminate duplicates Z: 57 44.698 2.244 0.768 0.577 0.929 0.625 CB 1.506 57 residues pruned to eliminate duplicates Z: 80 48.998 2.209 0.559 0.595 0.911 0.734 CB 1.604 63 residues pruned to eliminate duplicates Z: 6 6.505 2.040 0.699 0.239 1.000 0.200 CB 1.136 6 residues pruned to eliminate duplicates Z: 50 44.620 2.230 0.734 0.603 0.980 0.694 CB 1.526 50 residues pruned to eliminate duplicates Z: 48 43.282 2.217 0.779 0.614 0.936 0.681 CB 1.535 48 residues pruned to eliminate duplicates Z: 51 44.368 2.212 0.705 0.605 0.940 0.620 CB 1.602 51 residues pruned to eliminate duplicates Z: 46 44.191 2.210 0.794 0.629 0.956 0.778 CB 1.540 46 residues pruned to eliminate duplicates Z: 54 46.726 2.228 0.718 0.623 0.962 0.717 CB 1.552 54 residues pruned to eliminate duplicates Z: 84 60.355 2.233 0.731 0.648 0.964 0.699 CB 1.548 84 residues pruned to eliminate duplicates Z: 58 46.740 2.227 0.779 0.627 0.947 0.667 CB 1.464 58 residues pruned to eliminate duplicates Z: 94 62.805 2.209 0.776 0.664 0.935 0.710 CB 1.524 94 residues pruned to eliminate duplicates Z: 70 43.150 2.184 0.745 0.535 0.899 0.623 CB 1.466 70 residues pruned to eliminate duplicates Z: 108 61.415 2.156 0.716 0.611 0.944 0.692 CB 1.531 108 residues pruned to eliminate duplicates Z: 76 56.567 2.228 0.756 0.654 0.947 0.653 CB 1.529 76 residues pruned to eliminate duplicates Z: 87 59.606 2.178 0.752 0.640 0.965 0.721 CB 1.531 87 residues pruned to eliminate duplicates Z: 55 38.059 2.161 0.731 0.556 0.889 0.630 CB 1.474 55 residues pruned to eliminate duplicates Z: 57 47.033 2.202 0.752 0.640 0.946 0.679 CB 1.511 57 residues pruned to eliminate duplicates Z: 50 46.247 2.245 0.736 0.608 0.980 0.694 CB 1.562 50 residues pruned to eliminate duplicates Z: 54 52.786 2.252 0.900 0.646 0.962 0.774 CB 1.537 54 residues pruned to eliminate duplicates Z: 52 41.335 2.157 0.783 0.589 0.922 0.725 CB 1.500 52 residues pruned to eliminate duplicates Z: 51 40.769 2.210 0.678 0.585 0.960 0.660 CB 1.492 51 residues pruned to eliminate duplicates Z: 52 43.617 2.173 0.763 0.580 0.980 0.608 CB 1.505 52 residues pruned to eliminate duplicates Z: 60 38.248 2.176 0.686 0.547 0.915 0.644 CB 1.415 60 residues pruned to eliminate duplicates Z: 52 40.850 2.180 0.737 0.560 0.961 0.647 CB 1.484 52 residues pruned to eliminate duplicates Z: 85 62.099 2.233 0.700 0.638 0.988 0.714 CB 1.588 85 residues pruned to eliminate duplicates Z: 50 47.433 2.243 0.804 0.597 0.980 0.735 CB 1.559 50 residues pruned to eliminate duplicates Z: 94 59.262 2.171 0.718 0.602 0.978 0.710 CB 1.527 94 residues pruned to eliminate duplicates Z: 15 13.388 1.931 0.318 0.562 0.929 0.500 CB 1.426 15 residues pruned to eliminate duplicates Z: 59 40.884 2.169 0.682 0.546 0.983 0.655 CB 1.432 59 residues pruned to eliminate duplicates Z: 59 42.429 2.211 0.589 0.571 0.948 0.621 CB 1.561 59 residues pruned to eliminate duplicates Z: 64 41.982 2.114 0.702 0.529 0.952 0.619 CB 1.500 64 residues pruned to eliminate duplicates Z: 52 40.276 2.203 0.664 0.599 0.941 0.608 CB 1.487 52 residues pruned to eliminate duplicates Z: 50 43.684 2.171 0.761 0.579 1.000 0.653 CB 1.512 50 residues pruned to eliminate duplicates Z: 99 60.381 2.165 0.702 0.609 0.939 0.663 CB 1.589 43 residues pruned to eliminate duplicates 6 1.067 1.134 -0.105 0.223 1.000 0.600 N 0.650 ? Z: 6 7.347 1.699 0.952 0.369 0.800 0.400 CB 1.425 6 residues pruned to eliminate duplicates Z: 32 31.250 2.085 0.686 0.656 0.935 0.774 CA 1.476 32 residues pruned to eliminate duplicates Z: 50 45.511 2.197 0.619 0.734 0.918 0.694 CB 1.614 50 residues pruned to eliminate duplicates Z: 40 34.847 2.190 0.529 0.672 0.897 0.692 CB 1.585 40 residues pruned to eliminate duplicates Z: 20 17.675 2.053 0.476 0.527 0.947 0.789 CB 1.376 20 residues pruned to eliminate duplicates Z: 19 19.288 2.126 0.518 0.494 0.944 0.778 CB 1.500 19 residues pruned to eliminate duplicates Z: 29 42.194 2.242 0.763 0.701 1.000 0.893 CA 1.679 29 residues pruned to eliminate duplicates Z: 38 43.390 2.223 0.757 0.743 0.919 0.730 CB 1.599 38 residues pruned to eliminate duplicates Z: 35 40.242 2.265 0.556 0.694 0.971 0.824 CB 1.690 35 residues pruned to eliminate duplicates Z: 80 53.898 2.219 0.649 0.613 0.937 0.608 CB 1.589 80 residues pruned to eliminate duplicates Z: 39 43.443 2.201 0.738 0.734 0.947 0.737 CB 1.576 39 residues pruned to eliminate duplicates Z: 38 43.137 2.198 0.906 0.754 0.865 0.703 CB 1.561 38 residues pruned to eliminate duplicates Z: 38 47.089 2.213 0.752 0.761 0.973 0.757 CB 1.627 38 residues pruned to eliminate duplicates Z: 33 32.957 2.159 0.612 0.610 0.938 0.719 CB 1.608 33 residues pruned to eliminate duplicates Z: 39 39.591 2.170 0.748 0.715 0.895 0.711 CB 1.557 39 residues pruned to eliminate duplicates Z: 51 42.856 2.134 0.775 0.642 0.900 0.780 CB 1.557 51 residues pruned to eliminate duplicates Z: 40 41.994 2.176 0.752 0.662 0.974 0.667 CB 1.559 40 residues pruned to eliminate duplicates Z: 29 38.530 2.214 0.718 0.662 1.000 0.821 CB 1.647 29 residues pruned to eliminate duplicates Z: 53 42.302 2.114 0.671 0.656 0.923 0.673 CB 1.556 53 residues pruned to eliminate duplicates Z: 13 27.081 2.374 0.463 0.802 1.000 0.333 CB 1.729 13 residues pruned to eliminate duplicates Z: 64 48.611 2.194 0.780 0.592 0.952 0.651 CB 1.508 64 residues pruned to eliminate duplicates Z: 38 44.030 2.232 0.739 0.711 0.946 0.757 CB 1.627 38 residues pruned to eliminate duplicates Z: 36 48.089 2.263 0.751 0.753 0.971 0.743 CB 1.685 36 residues pruned to eliminate duplicates Z: 86 59.201 2.211 0.693 0.651 0.953 0.718 CB 1.565 86 residues pruned to eliminate duplicates Z: 10 19.870 2.271 0.786 0.797 0.889 0.667 CB 1.416 10 residues pruned to eliminate duplicates Z: 39 42.561 2.142 0.795 0.697 0.974 0.737 CB 1.541 39 residues pruned to eliminate duplicates Z: 100 63.885 2.164 0.827 0.637 0.919 0.677 CB 1.553 100 residues pruned to eliminate duplicates Z: 39 43.986 2.199 0.802 0.717 0.947 0.763 CB 1.562 39 residues pruned to eliminate duplicates Z: 12 15.121 2.170 0.894 0.626 0.818 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 85 60.689 2.235 0.715 0.651 0.952 0.702 CB 1.576 85 residues pruned to eliminate duplicates Z: 90 60.713 2.201 0.752 0.641 0.955 0.730 CB 1.532 90 residues pruned to eliminate duplicates Z: 24 19.919 1.921 0.522 0.603 0.957 0.565 CB 1.347 17 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 177 B: 6 CC for partial structure against native data = 39.06 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.410, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.458, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1226 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 29.294 2.157 0.773 0.928 1.000 1.000 CB 1.434 B: 22 34.195 2.197 0.602 0.895 0.952 0.762 CB 1.595 C: 22 32.432 2.199 0.495 0.905 1.000 0.810 CB 1.532 22 residues pruned to eliminate duplicates D: 15 37.816 2.253 0.951 0.935 1.000 0.857 CB 1.602 E: 10 24.103 2.232 0.662 0.880 0.889 0.889 CA 1.765 F: 14 27.724 2.249 0.614 0.943 1.000 0.923 CB 1.468 14 residues pruned to eliminate duplicates G: 14 27.829 2.286 0.564 0.943 1.000 0.846 CB 1.496 14 residues pruned to eliminate duplicates H: 22 31.784 2.132 0.556 0.851 0.952 0.810 CB 1.624 22 residues pruned to eliminate duplicates I: 21 30.669 2.121 0.648 0.860 0.950 0.700 CB 1.519 21 residues pruned to eliminate duplicates J: 16 34.815 2.177 0.918 0.944 1.000 0.867 CB 1.491 16 residues pruned to eliminate duplicates K: 30 38.858 2.170 0.752 0.685 1.000 0.759 CB 1.602 15 residues pruned to eliminate duplicates L: 22 33.595 2.212 0.492 0.905 0.952 0.857 CB 1.659 22 residues pruned to eliminate duplicates M: 22 38.155 2.208 0.736 0.920 1.000 0.905 CB 1.530 15 residues pruned to eliminate duplicates N: 14 38.838 2.222 1.073 0.937 1.000 1.000 CB 1.628 14 residues pruned to eliminate duplicates O: 23 31.086 2.126 0.537 0.911 1.000 0.864 CB 1.438 23 residues pruned to eliminate duplicates P: 25 46.208 2.210 1.005 0.922 0.958 0.667 CB 1.562 23 residues pruned to eliminate duplicates Q: 16 34.377 2.185 0.965 0.933 1.000 0.867 CB 1.443 16 residues pruned to eliminate duplicates R: 93 59.567 2.208 0.669 0.606 0.967 0.717 CB 1.576 46 residues pruned to eliminate duplicates S: 92 59.102 2.171 0.700 0.632 0.967 0.692 CB 1.533 94 residues pruned to eliminate duplicates T: 17 35.092 2.079 0.973 0.907 1.000 0.812 CA 1.520 17 residues pruned to eliminate duplicates U: 22 28.854 2.186 0.434 0.883 0.952 0.667 CB 1.525 V: 13 30.749 2.050 0.904 0.893 1.000 0.750 CB 1.632 13 residues pruned to eliminate duplicates W: 12 20.747 1.931 0.472 0.862 1.000 0.727 CB 1.616 12 residues pruned to eliminate duplicates X: 51 40.326 2.084 0.651 0.673 0.940 0.680 CB 1.503 68 residues pruned to eliminate duplicates Y: 22 31.577 2.199 0.529 0.888 0.952 0.714 CB 1.550 22 residues pruned to eliminate duplicates Z: 22 35.224 2.199 0.640 0.887 0.952 0.762 CB 1.613 22 residues pruned to eliminate duplicates Z: 16 28.649 2.061 0.832 0.939 1.000 1.000 CB 1.361 Z: 22 35.661 2.173 0.596 0.873 1.000 0.857 CB 1.634 22 residues pruned to eliminate duplicates Z: 14 28.128 2.260 0.679 0.929 1.000 0.846 CB 1.439 15 residues pruned to eliminate duplicates Z: 24 34.342 2.083 0.972 0.903 0.870 0.783 CB 1.429 24 residues pruned to eliminate duplicates Z: 48 46.659 2.253 0.748 0.602 0.979 0.702 CB 1.602 48 residues pruned to eliminate duplicates Z: 12 30.918 2.142 0.812 0.924 1.000 0.818 CB 1.686 12 residues pruned to eliminate duplicates Z: 22 32.770 2.187 0.569 0.875 0.952 0.810 CB 1.591 22 residues pruned to eliminate duplicates Z: 29 38.012 2.229 0.599 0.727 1.000 0.857 CB 1.642 44 residues pruned to eliminate duplicates Z: 94 57.011 2.213 0.661 0.613 0.957 0.710 CB 1.510 91 residues pruned to eliminate duplicates Z: 12 30.189 1.937 1.067 0.887 1.000 0.909 CA 1.639 10 residues pruned to eliminate duplicates Z: 11 10.181 2.049 0.574 0.575 0.800 0.500 CB 1.162 Z: 29 36.781 2.134 0.620 0.693 1.000 0.786 CB 1.686 29 residues pruned to eliminate duplicates Z: 29 45.192 2.207 0.852 0.757 1.000 0.821 CB 1.662 29 residues pruned to eliminate duplicates Z: 22 36.545 2.244 0.600 0.917 0.952 0.476 CB 1.646 11 residues pruned to eliminate duplicates Z: 47 45.856 2.210 0.769 0.620 0.978 0.739 CB 1.578 22 residues pruned to eliminate duplicates Z: 57 47.130 2.259 0.762 0.543 0.964 0.625 CB 1.573 59 residues pruned to eliminate duplicates Z: 15 39.307 2.260 0.892 0.945 1.000 0.857 CA 1.700 15 residues pruned to eliminate duplicates Z: 25 27.392 2.038 0.471 0.826 0.917 0.625 CB 1.534 25 residues pruned to eliminate duplicates Z: 48 42.314 2.198 0.712 0.586 0.936 0.723 CB 1.612 48 residues pruned to eliminate duplicates Z: 15 45.028 2.227 1.227 0.943 1.000 0.929 CB 1.682 15 residues pruned to eliminate duplicates Z: 80 63.969 2.235 0.714 0.682 0.962 0.684 CB 1.652 80 residues pruned to eliminate duplicates Z: 21 40.988 2.270 0.782 0.919 0.950 0.550 CB 1.682 21 residues pruned to eliminate duplicates Z: 23 30.786 2.174 0.463 0.885 0.955 0.864 CB 1.561 23 residues pruned to eliminate duplicates Z: 100 61.839 2.180 0.747 0.625 0.939 0.657 CB 1.545 99 residues pruned to eliminate duplicates Z: 21 29.227 2.247 0.356 0.880 0.950 0.850 CB 1.636 21 residues pruned to eliminate duplicates Z: 22 30.202 2.213 0.345 0.889 0.952 0.905 CB 1.673 22 residues pruned to eliminate duplicates Z: 22 45.596 2.294 0.869 0.908 0.952 0.714 CB 1.731 23 residues pruned to eliminate duplicates Z: 22 35.319 2.151 0.787 0.897 0.952 0.667 CB 1.506 22 residues pruned to eliminate duplicates Z: 22 33.489 2.160 0.553 0.865 0.952 0.619 CB 1.676 22 residues pruned to eliminate duplicates Z: 25 31.296 2.028 0.541 0.862 0.958 0.792 CA 1.566 25 residues pruned to eliminate duplicates Z: 16 28.887 2.218 0.489 0.920 1.000 1.000 CA 1.590 16 residues pruned to eliminate duplicates Z: 24 32.624 2.068 0.678 0.852 0.957 0.696 CB 1.516 24 residues pruned to eliminate duplicates Z: 21 25.401 2.101 0.837 0.659 0.850 0.750 CB 1.493 15 residues pruned to eliminate duplicates Z: 50 42.882 2.274 0.621 0.604 0.939 0.653 CB 1.603 50 residues pruned to eliminate duplicates Z: 22 29.395 2.206 0.417 0.896 0.952 0.905 CB 1.543 22 residues pruned to eliminate duplicates Z: 14 21.146 1.956 0.716 0.689 1.000 0.846 CB 1.469 14 residues pruned to eliminate duplicates Z: 13 15.961 2.252 0.728 0.485 0.833 0.750 CB 1.442 11 residues pruned to eliminate duplicates Z: 48 44.365 2.224 0.742 0.594 0.957 0.702 CB 1.594 48 residues pruned to eliminate duplicates Z: 16 34.774 2.212 0.951 0.902 0.933 0.667 CA 1.590 16 residues pruned to eliminate duplicates Z: 10 24.352 2.190 0.651 0.902 1.000 0.667 CB 1.601 10 residues pruned to eliminate duplicates Z: 23 36.621 2.168 0.907 0.914 0.909 0.773 CB 1.470 23 residues pruned to eliminate duplicates Z: 18 17.073 1.988 0.840 0.555 0.765 0.706 CB 1.402 31 residues pruned to eliminate duplicates Z: 60 44.261 2.222 0.693 0.591 0.915 0.661 CB 1.534 47 residues pruned to eliminate duplicates Z: 6 8.617 1.994 0.890 0.682 0.800 0.800 CA 1.082 6 residues pruned to eliminate duplicates Z: 51 39.003 2.240 0.693 0.578 0.900 0.700 CB 1.498 51 residues pruned to eliminate duplicates Z: 16 29.814 2.181 0.732 0.927 0.933 0.800 CB 1.530 16 residues pruned to eliminate duplicates Z: 87 55.809 2.220 0.585 0.648 0.965 0.674 CB 1.544 87 residues pruned to eliminate duplicates Z: 22 30.663 2.165 0.512 0.848 0.905 0.714 CB 1.675 22 residues pruned to eliminate duplicates Z: 10 25.174 2.070 0.739 0.850 1.000 0.778 CB 1.728 10 residues pruned to eliminate duplicates Z: 39 34.869 2.092 0.513 0.674 0.974 0.816 CB 1.563 39 residues pruned to eliminate duplicates Z: 54 54.284 2.213 0.831 0.659 0.943 0.642 CB 1.683 83 residues pruned to eliminate duplicates Z: 22 39.563 2.208 0.806 0.933 0.952 0.381 CB 1.586 Z: 22 34.146 2.182 0.619 0.907 0.952 0.905 CB 1.574 22 residues pruned to eliminate duplicates Z: 14 14.955 2.202 0.619 0.477 0.846 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 48 41.457 2.347 0.717 0.597 0.915 0.745 CB 1.496 48 residues pruned to eliminate duplicates Z: 22 38.433 2.235 0.946 0.881 0.905 0.667 CB 1.544 22 residues pruned to eliminate duplicates Z: 48 43.215 2.225 0.660 0.602 0.979 0.638 CB 1.584 48 residues pruned to eliminate duplicates Z: 22 32.831 2.197 0.476 0.889 1.000 0.762 CB 1.590 22 residues pruned to eliminate duplicates Z: 20 15.287 1.928 0.791 0.448 0.895 0.684 CB 1.197 21 residues pruned to eliminate duplicates Z: 49 38.797 2.223 0.578 0.604 0.938 0.646 CB 1.542 49 residues pruned to eliminate duplicates Z: 25 26.840 2.081 0.431 0.876 0.958 0.667 CB 1.396 25 residues pruned to eliminate duplicates Z: 22 33.337 2.167 0.554 0.894 1.000 0.810 CB 1.549 22 residues pruned to eliminate duplicates Z: 15 21.280 1.984 1.029 0.782 0.786 0.643 CB 1.403 15 residues pruned to eliminate duplicates Z: 15 25.454 2.133 0.864 0.808 0.929 0.786 CB 1.408 15 residues pruned to eliminate duplicates Z: 22 44.655 2.247 0.953 0.920 0.952 0.524 CB 1.642 22 residues pruned to eliminate duplicates Z: 23 29.830 2.122 0.410 0.879 1.000 0.864 CB 1.542 23 residues pruned to eliminate duplicates Z: 95 61.847 2.180 0.664 0.643 0.947 0.713 CB 1.624 95 residues pruned to eliminate duplicates Z: 16 13.318 2.041 0.547 0.517 0.867 0.600 CB 1.235 16 residues pruned to eliminate duplicates Z: 84 59.946 2.216 0.636 0.633 0.964 0.699 CB 1.663 143 residues pruned to eliminate duplicates Z: 16 28.975 2.215 0.646 0.903 1.000 0.667 CB 1.462 16 residues pruned to eliminate duplicates Z: 22 28.770 2.194 0.465 0.898 0.905 0.762 CB 1.544 22 residues pruned to eliminate duplicates Z: 23 37.637 2.142 0.823 0.907 0.955 0.773 CB 1.530 23 residues pruned to eliminate duplicates Z: 22 30.164 2.173 0.412 0.867 1.000 0.810 CB 1.570 22 residues pruned to eliminate duplicates Z: 50 41.579 2.258 0.595 0.587 0.959 0.653 CB 1.582 50 residues pruned to eliminate duplicates Z: 22 32.927 2.170 0.590 0.844 0.952 0.762 CB 1.627 22 residues pruned to eliminate duplicates Z: 22 33.609 2.165 0.553 0.877 0.952 0.714 CB 1.663 22 residues pruned to eliminate duplicates Z: 12 24.254 2.180 0.669 0.873 0.909 0.545 CB 1.609 12 residues pruned to eliminate duplicates Z: 23 34.191 2.153 0.518 0.872 1.000 0.909 CB 1.625 Z: 39 40.490 2.155 0.687 0.732 0.895 0.684 CB 1.639 61 residues pruned to eliminate duplicates Z: 32 30.797 2.101 0.700 0.617 0.903 0.774 CB 1.535 32 residues pruned to eliminate duplicates Z: 15 29.863 2.229 0.535 0.924 1.000 0.929 CA 1.638 15 residues pruned to eliminate duplicates Z: 22 34.033 2.197 0.476 0.900 1.000 0.762 CB 1.636 22 residues pruned to eliminate duplicates Z: 24 33.694 2.054 0.670 0.861 0.957 0.609 CB 1.574 23 residues pruned to eliminate duplicates Z: 14 19.648 2.136 0.854 0.552 0.923 0.615 CB 1.417 Z: 15 21.283 2.118 0.417 0.933 0.929 0.929 CB 1.425 Z: 13 14.609 1.870 0.610 0.676 0.917 0.833 CB 1.299 13 residues pruned to eliminate duplicates Z: 11 15.580 1.956 0.352 0.863 0.900 0.800 CA 1.519 11 residues pruned to eliminate duplicates Z: 60 46.757 2.185 0.765 0.591 0.966 0.644 CB 1.498 60 residues pruned to eliminate duplicates Z: 23 28.214 2.137 0.310 0.854 1.000 0.909 CA 1.586 23 residues pruned to eliminate duplicates Z: 44 36.567 2.119 0.587 0.623 0.953 0.744 CA 1.548 44 residues pruned to eliminate duplicates Z: 23 30.208 2.139 0.379 0.847 1.000 0.773 CB 1.621 23 residues pruned to eliminate duplicates Z: 38 34.471 2.156 0.657 0.757 0.838 0.757 CB 1.506 38 residues pruned to eliminate duplicates Z: 22 27.114 2.193 0.283 0.861 0.952 0.857 CB 1.623 22 residues pruned to eliminate duplicates Z: 8 6.693 1.830 0.412 0.650 0.714 0.571 C 1.191 7 residues pruned to eliminate duplicates Z: 55 51.269 2.264 0.688 0.645 0.963 0.704 CB 1.655 24 residues pruned to eliminate duplicates Z: 14 16.236 1.873 0.818 0.628 1.000 0.692 CB 1.172 14 residues pruned to eliminate duplicates Z: 15 18.388 2.167 0.660 0.518 0.929 0.714 CB 1.446 15 residues pruned to eliminate duplicates Z: 16 15.541 2.122 0.699 0.357 0.867 0.533 CB 1.499 16 residues pruned to eliminate duplicates Z: 9 12.727 2.094 0.325 0.915 1.000 0.875 CB 1.146 9 residues pruned to eliminate duplicates Z: 21 29.327 2.180 0.301 0.893 1.000 0.850 CB 1.660 21 residues pruned to eliminate duplicates Z: 48 44.338 2.281 0.633 0.630 0.957 0.702 CB 1.605 48 residues pruned to eliminate duplicates Z: 11 21.043 1.989 0.561 0.854 1.000 0.900 CA 1.583 11 residues pruned to eliminate duplicates Z: 11 13.494 1.947 0.076 0.910 1.000 0.900 CA 1.444 11 residues pruned to eliminate duplicates Z: 16 25.267 2.124 0.495 0.913 1.000 1.000 CA 1.454 16 residues pruned to eliminate duplicates Z: 16 11.560 1.999 0.803 0.458 0.800 0.533 CB 1.080 16 residues pruned to eliminate duplicates Z: 14 15.299 1.988 0.587 0.574 1.000 0.692 CB 1.252 13 residues pruned to eliminate duplicates Z: 44 45.131 2.298 0.600 0.649 1.000 0.791 CB 1.629 44 residues pruned to eliminate duplicates Z: 23 30.337 2.169 0.446 0.852 0.955 0.773 CB 1.598 23 residues pruned to eliminate duplicates Z: 46 43.558 2.247 0.779 0.683 0.933 0.756 CB 1.471 46 residues pruned to eliminate duplicates Z: 37 45.818 2.218 0.692 0.755 0.972 0.806 CB 1.667 107 residues pruned to eliminate duplicates Z: 21 17.523 2.018 0.714 0.383 0.900 0.500 CB 1.425 Z: 24 29.528 2.110 0.459 0.890 0.957 0.739 CA 1.505 Z: 17 12.572 2.049 0.770 0.306 0.812 0.562 CB 1.324 16 residues pruned to eliminate duplicates Z: 33 28.125 2.074 0.497 0.657 0.906 0.719 CA 1.528 33 residues pruned to eliminate duplicates Z: 37 41.081 2.202 0.640 0.734 1.000 0.694 CB 1.537 37 residues pruned to eliminate duplicates Z: 14 20.479 2.004 0.592 0.858 0.846 0.615 CB 1.549 14 residues pruned to eliminate duplicates Z: 60 45.596 2.223 0.644 0.585 0.932 0.678 CB 1.606 60 residues pruned to eliminate duplicates Z: 24 32.821 2.029 0.598 0.873 1.000 0.870 CB 1.537 24 residues pruned to eliminate duplicates Z: 12 27.281 2.155 0.702 0.896 1.000 0.909 CB 1.606 12 residues pruned to eliminate duplicates Z: 17 24.006 2.112 0.421 0.925 1.000 0.938 CA 1.403 17 residues pruned to eliminate duplicates Z: 15 10.187 1.784 0.559 0.427 1.000 0.571 CB 1.056 15 residues pruned to eliminate duplicates Z: 13 17.014 1.916 0.546 0.680 1.000 0.333 CB 1.406 13 residues pruned to eliminate duplicates Z: 15 20.490 2.038 0.461 0.918 1.000 0.500 CB 1.297 Z: 21 32.498 2.207 0.544 0.857 0.950 0.700 CB 1.654 21 residues pruned to eliminate duplicates Z: 6 9.342 1.997 0.267 0.589 1.000 0.400 CB 1.517 6 residues pruned to eliminate duplicates Z: 24 28.154 2.183 1.008 0.432 0.957 0.522 CB 1.503 22 residues pruned to eliminate duplicates Z: 23 43.218 2.127 1.003 0.926 0.955 0.909 CB 1.589 23 residues pruned to eliminate duplicates Z: 21 42.459 2.203 0.987 0.923 1.000 0.600 CB 1.524 14 residues pruned to eliminate duplicates Z: 30 35.971 2.128 0.721 0.675 0.966 0.862 CB 1.607 52 residues pruned to eliminate duplicates Z: 14 39.117 2.292 1.094 0.931 1.000 0.769 CB 1.580 Z: 23 31.990 2.145 0.549 0.875 0.955 0.864 CB 1.563 23 residues pruned to eliminate duplicates Z: 70 42.657 2.142 0.758 0.516 0.928 0.536 CB 1.447 70 residues pruned to eliminate duplicates Z: 15 33.325 2.233 0.720 0.931 1.000 1.000 CA 1.621 15 residues pruned to eliminate duplicates Z: 13 22.229 2.040 0.466 0.837 1.000 0.750 CB 1.605 13 residues pruned to eliminate duplicates Z: 23 34.006 2.121 0.605 0.842 0.955 0.545 CB 1.663 23 residues pruned to eliminate duplicates Z: 7 5.578 1.523 0.705 0.467 1.000 0.500 CB 0.907 7 residues pruned to eliminate duplicates Z: 24 28.736 2.171 0.340 0.869 0.957 0.783 CB 1.572 24 residues pruned to eliminate duplicates Z: 60 41.040 2.189 0.674 0.559 0.898 0.644 CB 1.533 61 residues pruned to eliminate duplicates Z: 6 3.152 1.429 0.489 0.372 0.800 0.400 CB 0.950 Z: 10 19.740 2.114 0.579 0.854 1.000 0.778 CB 1.456 10 residues pruned to eliminate duplicates Z: 56 49.645 2.225 0.782 0.623 0.964 0.618 CB 1.559 56 residues pruned to eliminate duplicates Z: 17 14.947 1.841 0.652 0.542 1.000 0.688 CB 1.179 17 residues pruned to eliminate duplicates Z: 13 20.702 1.764 0.893 0.702 1.000 0.833 CB 1.489 13 residues pruned to eliminate duplicates Z: 30 33.842 2.210 0.963 0.532 0.966 0.655 CB 1.453 30 residues pruned to eliminate duplicates Z: 14 38.654 2.296 0.929 0.932 1.000 0.923 CB 1.690 14 residues pruned to eliminate duplicates Z: 13 30.168 2.271 0.881 0.923 1.000 0.917 CB 1.433 13 residues pruned to eliminate duplicates Z: 8 5.290 2.020 0.135 0.275 1.000 0.429 CA 1.126 8 residues pruned to eliminate duplicates Z: 15 20.612 1.948 0.870 0.672 0.929 0.786 CB 1.389 15 residues pruned to eliminate duplicates Z: 11 27.635 2.271 0.690 0.927 1.000 0.900 CB 1.595 11 residues pruned to eliminate duplicates Z: 7 7.642 1.766 0.628 0.654 0.833 0.833 CB 1.128 7 residues pruned to eliminate duplicates Z: 13 22.158 1.963 0.601 0.887 1.000 0.750 CB 1.468 13 residues pruned to eliminate duplicates Z: 9 15.162 2.037 0.824 0.463 0.875 0.625 CA 1.713 9 residues pruned to eliminate duplicates Z: 13 9.553 1.939 0.564 0.437 0.750 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 10 2.388 1.336 0.331 0.213 0.778 0.556 CA 0.807 Z: 23 32.657 2.160 0.750 0.823 0.864 0.727 CB 1.612 23 residues pruned to eliminate duplicates Z: 37 35.829 2.337 0.726 0.478 0.917 0.583 CB 1.651 37 residues pruned to eliminate duplicates Z: 47 36.623 2.183 0.583 0.631 0.935 0.739 CB 1.478 47 residues pruned to eliminate duplicates Z: 12 16.947 1.849 1.121 0.540 0.909 0.818 CB 1.378 14 residues pruned to eliminate duplicates Z: 11 18.671 2.057 0.288 0.909 1.000 0.900 CB 1.581 11 residues pruned to eliminate duplicates Z: 14 27.495 2.252 0.740 0.935 0.923 0.308 CB 1.470 14 residues pruned to eliminate duplicates Z: 22 23.031 2.004 0.553 0.656 1.000 0.952 CB 1.397 22 residues pruned to eliminate duplicates Z: 24 27.886 2.061 0.407 0.863 0.957 0.826 CB 1.538 24 residues pruned to eliminate duplicates Z: 25 35.490 2.155 0.977 0.650 0.958 0.792 CB 1.543 25 residues pruned to eliminate duplicates Z: 8 4.167 1.567 0.519 0.808 0.857 0.429 CB 0.590 Z: 43 44.788 2.269 0.727 0.617 1.000 0.738 CB 1.580 43 residues pruned to eliminate duplicates Z: 13 28.809 1.907 1.024 0.893 1.000 0.917 CB 1.546 13 residues pruned to eliminate duplicates Z: 8 12.371 2.061 0.813 0.394 0.857 0.714 CB 1.633 8 residues pruned to eliminate duplicates Z: 21 21.843 1.986 0.480 0.846 0.800 0.600 CB 1.543 21 residues pruned to eliminate duplicates Z: 22 41.401 2.201 0.890 0.880 0.905 0.333 CB 1.740 13 residues pruned to eliminate duplicates Z: 93 53.573 2.204 0.604 0.572 0.946 0.717 CB 1.558 102 residues pruned to eliminate duplicates Z: 11 21.196 2.094 0.564 0.839 1.000 0.900 CA 1.529 11 residues pruned to eliminate duplicates Z: 46 47.965 2.180 0.756 0.701 0.933 0.778 CB 1.666 46 residues pruned to eliminate duplicates Z: 11 20.672 2.116 0.555 0.840 1.000 0.200 CB 1.482 11 residues pruned to eliminate duplicates Z: 27 24.281 2.162 0.361 0.741 0.923 0.808 CB 1.412 27 residues pruned to eliminate duplicates Z: 39 37.299 2.129 0.530 0.695 0.974 0.684 CB 1.596 39 residues pruned to eliminate duplicates Z: 13 15.795 2.155 0.796 0.525 0.833 0.667 CB 1.380 13 residues pruned to eliminate duplicates Z: 40 45.545 2.237 0.769 0.676 0.949 0.692 CB 1.652 123 residues pruned to eliminate duplicates Z: 28 25.922 2.081 0.317 0.725 0.926 0.630 CB 1.606 28 residues pruned to eliminate duplicates Z: 84 57.376 2.226 0.605 0.663 0.952 0.675 CB 1.591 84 residues pruned to eliminate duplicates Z: 42 41.107 2.124 0.720 0.696 0.927 0.805 CB 1.585 42 residues pruned to eliminate duplicates Z: 51 46.766 2.230 0.736 0.626 0.940 0.620 CB 1.614 51 residues pruned to eliminate duplicates Z: 8 7.023 1.762 0.426 0.456 0.857 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 27 26.065 2.029 0.692 0.545 0.923 0.577 CB 1.542 27 residues pruned to eliminate duplicates Z: 30 30.959 2.130 0.617 0.683 0.931 0.862 CA 1.515 30 residues pruned to eliminate duplicates Z: 27 31.089 2.128 0.784 0.573 0.846 0.615 CA 1.768 Z: 13 22.037 2.007 0.690 0.867 0.917 0.750 CB 1.497 13 residues pruned to eliminate duplicates Z: 34 47.634 2.222 0.924 0.733 0.939 0.636 CB 1.674 34 residues pruned to eliminate duplicates Z: 9 2.899 1.492 0.144 0.326 0.750 0.500 CB 0.969 Z: 11 20.115 2.108 0.389 0.906 1.000 0.800 CA 1.545 Z: 34 42.144 2.247 0.911 0.558 0.970 0.727 CB 1.666 25 residues pruned to eliminate duplicates Z: 48 38.877 2.191 0.632 0.587 0.957 0.702 CB 1.523 48 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.871 1.469 0.550 0.421 1.000 0.600 CA 1.038 6 residues pruned to eliminate duplicates Z: 39 37.821 2.203 0.653 0.662 0.895 0.632 CB 1.620 39 residues pruned to eliminate duplicates Z: 12 19.564 2.093 0.668 0.666 1.000 0.636 CB 1.450 12 residues pruned to eliminate duplicates Z: 15 17.917 2.027 0.502 0.516 1.000 0.714 CA 1.548 15 residues pruned to eliminate duplicates Z: 29 32.924 2.140 0.734 0.589 0.929 0.679 CB 1.658 29 residues pruned to eliminate duplicates Z: 28 25.866 2.144 0.545 0.585 0.926 0.667 CB 1.495 28 residues pruned to eliminate duplicates Z: 28 27.123 2.133 0.675 0.555 0.889 0.667 CB 1.557 28 residues pruned to eliminate duplicates Z: 31 29.253 2.106 0.648 0.592 0.900 0.733 CB 1.566 31 residues pruned to eliminate duplicates Z: 21 33.014 2.145 0.879 0.686 0.950 0.800 CB 1.625 9 residues pruned to eliminate duplicates Z: 16 32.581 2.229 0.925 0.809 1.000 0.800 CB 1.497 17 residues pruned to eliminate duplicates Z: 15 34.515 2.227 0.953 0.872 1.000 1.000 CB 1.546 15 residues pruned to eliminate duplicates Z: 14 33.655 2.201 0.863 0.934 1.000 0.923 CB 1.588 14 residues pruned to eliminate duplicates Z: 83 62.984 2.235 0.685 0.654 0.963 0.756 CB 1.661 130 residues pruned to eliminate duplicates Z: 43 42.683 2.171 0.828 0.562 0.929 0.595 CB 1.682 20 residues pruned to eliminate duplicates Z: 15 28.210 2.197 0.821 0.930 0.929 0.500 CB 1.419 15 residues pruned to eliminate duplicates Z: 85 64.447 2.238 0.747 0.636 0.952 0.667 CB 1.662 85 residues pruned to eliminate duplicates Z: 28 40.817 2.185 0.850 0.731 1.000 0.741 CB 1.578 28 residues pruned to eliminate duplicates Z: 82 64.075 2.249 0.698 0.648 0.975 0.667 CB 1.665 82 residues pruned to eliminate duplicates Z: 97 63.430 2.217 0.735 0.601 0.958 0.698 CB 1.595 97 residues pruned to eliminate duplicates Z: 29 44.622 2.214 1.007 0.710 0.964 0.679 CB 1.627 29 residues pruned to eliminate duplicates Z: 21 47.706 2.295 1.033 0.914 0.950 0.500 CB 1.701 22 residues pruned to eliminate duplicates Z: 21 42.235 2.297 0.813 0.905 0.900 0.450 CB 1.795 21 residues pruned to eliminate duplicates Z: 38 49.777 2.169 0.892 0.747 0.973 0.703 CB 1.644 38 residues pruned to eliminate duplicates Z: 37 53.037 2.201 0.892 0.775 0.972 0.694 CB 1.712 36 residues pruned to eliminate duplicates Z: 23 43.261 2.134 0.864 0.889 1.000 0.636 CB 1.669 23 residues pruned to eliminate duplicates Z: 42 43.597 2.201 0.780 0.674 0.902 0.634 CB 1.640 43 residues pruned to eliminate duplicates Z: 9 29.012 2.349 0.630 0.915 1.000 1.000 CA 1.893 9 residues pruned to eliminate duplicates Z: 38 50.681 2.190 0.982 0.742 0.946 0.649 CB 1.635 38 residues pruned to eliminate duplicates Z: 38 48.852 2.132 0.897 0.745 0.946 0.649 CB 1.686 38 residues pruned to eliminate duplicates Z: 82 69.216 2.246 0.770 0.677 0.975 0.741 CB 1.684 82 residues pruned to eliminate duplicates Z: 17 15.845 1.911 0.696 0.523 0.812 0.500 CB 1.471 17 residues pruned to eliminate duplicates Z: 56 48.112 2.199 0.830 0.598 0.927 0.673 CB 1.584 56 residues pruned to eliminate duplicates Z: 82 62.530 2.230 0.724 0.661 0.951 0.605 CB 1.638 82 residues pruned to eliminate duplicates Z: 6 8.275 1.723 0.671 0.560 1.000 0.800 CB 1.212 4 residues pruned to eliminate duplicates Z: 6 5.703 1.779 1.089 0.410 0.600 0.400 CB 1.256 6 residues pruned to eliminate duplicates Z: 81 66.367 2.221 0.748 0.671 0.975 0.675 CB 1.674 81 residues pruned to eliminate duplicates Z: 47 45.995 2.231 0.688 0.605 1.000 0.674 CB 1.629 44 residues pruned to eliminate duplicates Z: 7 8.369 1.903 0.811 0.260 1.000 0.000 CA 1.304 7 residues pruned to eliminate duplicates Z: 84 59.293 2.211 0.676 0.628 0.964 0.663 CB 1.616 84 residues pruned to eliminate duplicates Z: 19 19.501 2.171 0.623 0.414 0.889 0.556 CB 1.605 19 residues pruned to eliminate duplicates Z: 15 21.993 2.056 1.017 0.352 1.000 0.571 CB 1.664 15 residues pruned to eliminate duplicates Z: 61 43.405 2.220 0.662 0.548 0.917 0.633 CB 1.581 48 residues pruned to eliminate duplicates Z: 6 5.469 1.602 0.333 0.411 1.000 0.600 N 1.258 6 residues pruned to eliminate duplicates Z: 60 49.147 2.190 0.694 0.597 0.949 0.695 CB 1.656 52 residues pruned to eliminate duplicates Z: 25 31.728 2.192 0.373 0.804 1.000 0.792 CB 1.650 25 residues pruned to eliminate duplicates Z: 46 45.565 2.257 0.725 0.612 0.978 0.756 CB 1.605 46 residues pruned to eliminate duplicates Z: 36 37.164 2.222 0.625 0.690 0.943 0.800 CB 1.552 36 residues pruned to eliminate duplicates Z: 94 64.888 2.223 0.788 0.642 0.935 0.624 CB 1.585 94 residues pruned to eliminate duplicates Z: 82 62.795 2.200 0.731 0.650 0.963 0.654 CB 1.655 82 residues pruned to eliminate duplicates Z: 47 38.251 2.182 0.656 0.636 0.957 0.739 CB 1.436 47 residues pruned to eliminate duplicates Z: 23 31.245 2.137 0.522 0.866 0.909 0.818 CB 1.648 23 residues pruned to eliminate duplicates Z: 45 48.039 2.280 0.750 0.638 0.977 0.727 CB 1.633 45 residues pruned to eliminate duplicates Z: 34 33.251 2.230 0.501 0.677 0.939 0.758 CB 1.564 34 residues pruned to eliminate duplicates Z: 60 46.463 2.226 0.687 0.587 0.932 0.746 CB 1.589 60 residues pruned to eliminate duplicates Z: 94 57.498 2.184 0.674 0.585 0.935 0.656 CB 1.607 94 residues pruned to eliminate duplicates Z: 46 45.708 2.245 0.653 0.620 1.000 0.778 CB 1.639 46 residues pruned to eliminate duplicates Z: 56 46.913 2.243 0.606 0.616 0.945 0.655 CB 1.664 56 residues pruned to eliminate duplicates Z: 32 41.830 2.259 0.675 0.710 0.968 0.710 CB 1.695 32 residues pruned to eliminate duplicates Z: 34 37.106 2.150 0.732 0.624 0.939 0.667 CB 1.644 34 residues pruned to eliminate duplicates Z: 81 60.379 2.221 0.652 0.646 0.975 0.725 CB 1.645 81 residues pruned to eliminate duplicates Z: 57 50.577 2.237 0.726 0.631 0.946 0.714 CB 1.635 57 residues pruned to eliminate duplicates Z: 81 64.754 2.204 0.812 0.646 0.975 0.663 CB 1.622 80 residues pruned to eliminate duplicates Z: 23 34.973 2.185 0.505 0.892 1.000 0.909 CB 1.628 23 residues pruned to eliminate duplicates Z: 54 44.405 2.184 0.711 0.591 0.962 0.717 CB 1.555 54 residues pruned to eliminate duplicates Z: 33 38.229 2.197 0.660 0.698 0.969 0.812 CB 1.597 33 residues pruned to eliminate duplicates Z: 47 46.447 2.253 0.685 0.610 1.000 0.717 CB 1.626 47 residues pruned to eliminate duplicates Z: 32 40.514 2.239 0.669 0.734 1.000 0.871 CB 1.578 32 residues pruned to eliminate duplicates Z: 95 61.894 2.226 0.726 0.629 0.947 0.628 CB 1.555 95 residues pruned to eliminate duplicates Z: 91 44.742 2.132 0.533 0.578 0.911 0.633 CB 1.469 91 residues pruned to eliminate duplicates Z: 15 11.762 1.968 0.472 0.505 0.929 0.571 CB 1.163 15 residues pruned to eliminate duplicates Z: 17 12.684 2.074 0.637 0.431 0.750 0.625 CB 1.337 17 residues pruned to eliminate duplicates Z: 19 14.364 1.990 0.754 0.390 0.778 0.556 CB 1.401 17 residues pruned to eliminate duplicates Z: 7 8.376 1.829 0.724 0.473 1.000 0.833 CA 1.114 7 residues pruned to eliminate duplicates Z: 15 19.454 2.183 0.849 0.545 0.929 0.714 CB 1.327 17 residues pruned to eliminate duplicates Z: 6 9.789 1.562 0.975 0.584 1.000 0.600 CA 1.309 Z: 6 7.624 1.620 1.185 0.456 0.800 0.400 CA 1.259 6 residues pruned to eliminate duplicates Z: 37 42.058 2.227 0.780 0.728 0.944 0.639 CB 1.525 37 residues pruned to eliminate duplicates Z: 86 59.422 2.240 0.714 0.629 0.941 0.718 CB 1.580 86 residues pruned to eliminate duplicates Z: 77 50.365 2.252 0.591 0.601 0.947 0.645 CB 1.546 63 residues pruned to eliminate duplicates Z: 7 7.105 1.708 0.495 0.467 1.000 0.667 CA 1.176 7 residues pruned to eliminate duplicates Z: 47 45.366 2.281 0.673 0.625 0.957 0.674 CB 1.630 47 residues pruned to eliminate duplicates Z: 86 62.820 2.250 0.725 0.643 0.953 0.682 CB 1.612 86 residues pruned to eliminate duplicates Z: 93 58.862 2.210 0.673 0.601 0.957 0.696 CB 1.576 93 residues pruned to eliminate duplicates Z: 59 42.934 2.228 0.598 0.576 0.931 0.655 CB 1.581 59 residues pruned to eliminate duplicates Z: 51 47.067 2.269 0.753 0.583 0.960 0.660 CB 1.609 51 residues pruned to eliminate duplicates Z: 71 59.671 2.268 0.825 0.639 0.943 0.700 CB 1.605 71 residues pruned to eliminate duplicates Z: 51 47.152 2.267 0.753 0.609 0.940 0.640 CB 1.609 51 residues pruned to eliminate duplicates Z: 62 50.048 2.210 0.729 0.618 0.967 0.689 CB 1.551 62 residues pruned to eliminate duplicates Z: 53 44.269 2.233 0.760 0.569 0.942 0.654 CB 1.552 53 residues pruned to eliminate duplicates Z: 60 42.853 2.199 0.649 0.557 0.949 0.593 CB 1.534 60 residues pruned to eliminate duplicates Z: 87 63.009 2.252 0.730 0.648 0.965 0.663 CB 1.574 87 residues pruned to eliminate duplicates Z: 68 44.465 2.244 0.644 0.572 0.925 0.597 CB 1.485 68 residues pruned to eliminate duplicates Z: 66 43.954 2.191 0.649 0.582 0.923 0.600 CB 1.510 66 residues pruned to eliminate duplicates Z: 90 56.152 2.225 0.637 0.624 0.944 0.663 CB 1.540 90 residues pruned to eliminate duplicates Z: 52 44.587 2.228 0.703 0.580 0.961 0.725 CB 1.585 52 residues pruned to eliminate duplicates Z: 61 37.987 2.185 0.686 0.524 0.900 0.667 CB 1.444 61 residues pruned to eliminate duplicates Z: 58 50.710 2.266 0.657 0.638 0.965 0.684 CB 1.630 58 residues pruned to eliminate duplicates Z: 52 44.019 2.223 0.739 0.581 0.961 0.608 CB 1.535 52 residues pruned to eliminate duplicates Z: 50 44.982 2.257 0.774 0.592 0.959 0.694 CB 1.533 50 residues pruned to eliminate duplicates Z: 48 42.868 2.239 0.733 0.620 0.936 0.723 CB 1.538 48 residues pruned to eliminate duplicates Z: 59 43.964 2.258 0.735 0.598 0.879 0.672 CB 1.527 59 residues pruned to eliminate duplicates Z: 47 47.580 2.250 0.777 0.638 0.957 0.696 CB 1.611 47 residues pruned to eliminate duplicates Z: 80 61.601 2.243 0.743 0.669 0.937 0.671 CB 1.620 80 residues pruned to eliminate duplicates Z: 95 57.958 2.247 0.677 0.602 0.915 0.649 CB 1.575 95 residues pruned to eliminate duplicates Z: 94 60.387 2.208 0.749 0.620 0.946 0.710 CB 1.531 94 residues pruned to eliminate duplicates Z: 52 47.026 2.258 0.703 0.590 0.980 0.706 CB 1.602 52 residues pruned to eliminate duplicates Z: 65 59.462 2.274 0.849 0.620 0.953 0.719 CB 1.657 65 residues pruned to eliminate duplicates Z: 107 56.014 2.126 0.708 0.600 0.925 0.632 CB 1.473 107 residues pruned to eliminate duplicates Z: 63 47.181 2.143 0.787 0.554 0.935 0.613 CB 1.588 63 residues pruned to eliminate duplicates Z: 64 42.528 2.163 0.674 0.556 0.921 0.635 CB 1.522 64 residues pruned to eliminate duplicates Z: 66 45.073 2.204 0.704 0.543 0.908 0.585 CB 1.571 66 residues pruned to eliminate duplicates Z: 48 43.629 2.268 0.704 0.599 0.957 0.681 CB 1.566 48 residues pruned to eliminate duplicates Z: 53 43.379 2.228 0.672 0.608 0.942 0.673 CB 1.547 53 residues pruned to eliminate duplicates Z: 51 44.005 2.271 0.692 0.586 0.940 0.680 CB 1.586 51 residues pruned to eliminate duplicates Z: 63 46.336 2.214 0.728 0.578 0.919 0.629 CB 1.552 63 residues pruned to eliminate duplicates Z: 50 44.641 2.276 0.630 0.582 0.980 0.673 CB 1.622 50 residues pruned to eliminate duplicates Z: 74 56.545 2.271 0.681 0.640 0.945 0.753 CB 1.609 74 residues pruned to eliminate duplicates Z: 57 44.652 2.230 0.696 0.591 0.929 0.607 CB 1.557 57 residues pruned to eliminate duplicates Z: 50 50.523 2.272 0.869 0.613 0.959 0.612 CB 1.593 50 residues pruned to eliminate duplicates Z: 88 60.381 2.205 0.767 0.601 0.943 0.632 CB 1.600 88 residues pruned to eliminate duplicates Z: 88 59.605 2.191 0.728 0.629 0.943 0.644 CB 1.585 88 residues pruned to eliminate duplicates Z: 69 35.701 2.108 0.638 0.477 0.868 0.441 CB 1.479 69 residues pruned to eliminate duplicates Z: 52 43.505 2.251 0.679 0.572 0.941 0.667 CB 1.598 52 residues pruned to eliminate duplicates Z: 105 62.702 2.200 0.686 0.619 0.952 0.702 CB 1.557 105 residues pruned to eliminate duplicates Z: 61 48.094 2.214 0.709 0.609 0.967 0.650 CB 1.531 61 residues pruned to eliminate duplicates Z: 52 41.645 2.235 0.610 0.600 0.941 0.725 CB 1.565 52 residues pruned to eliminate duplicates Z: 39 37.264 2.203 0.498 0.677 0.921 0.658 CB 1.689 39 residues pruned to eliminate duplicates Z: 31 33.009 2.164 0.632 0.628 0.933 0.767 CB 1.620 31 residues pruned to eliminate duplicates Z: 15 15.754 2.146 0.458 0.539 0.929 0.714 CA 1.396 15 residues pruned to eliminate duplicates Z: 38 38.756 2.218 0.688 0.731 0.919 0.568 CB 1.504 38 residues pruned to eliminate duplicates Z: 30 33.121 2.143 0.627 0.680 0.966 0.793 CA 1.548 31 residues pruned to eliminate duplicates Z: 6 2.470 1.655 0.016 0.183 0.800 0.400 CA 1.202 6 residues pruned to eliminate duplicates Z: 32 31.946 2.118 0.653 0.622 0.968 0.774 CA 1.509 32 residues pruned to eliminate duplicates Z: 47 33.789 2.032 0.592 0.587 0.978 0.739 CA 1.448 47 residues pruned to eliminate duplicates Z: 38 38.751 2.186 0.609 0.723 0.946 0.757 CB 1.565 35 residues pruned to eliminate duplicates Z: 16 21.679 2.207 0.227 0.908 0.933 0.867 CB 1.573 16 residues pruned to eliminate duplicates Z: 51 40.212 2.099 0.594 0.638 0.960 0.740 CB 1.556 51 residues pruned to eliminate duplicates Z: 37 38.849 2.243 0.617 0.711 0.917 0.639 CB 1.607 37 residues pruned to eliminate duplicates Z: 30 34.778 2.153 0.668 0.670 0.966 0.862 CB 1.592 30 residues pruned to eliminate duplicates Z: 89 53.138 2.214 0.581 0.610 0.943 0.682 CB 1.545 89 residues pruned to eliminate duplicates Z: 32 36.721 2.167 0.787 0.661 0.935 0.806 CA 1.568 32 residues pruned to eliminate duplicates Z: 32 35.258 2.184 0.633 0.675 0.935 0.774 CB 1.615 32 residues pruned to eliminate duplicates Z: 30 36.889 2.168 0.768 0.694 0.931 0.793 CB 1.608 30 residues pruned to eliminate duplicates Z: 90 47.311 2.098 0.650 0.568 0.888 0.607 CB 1.527 90 residues pruned to eliminate duplicates Z: 29 45.025 2.282 0.725 0.775 1.000 0.679 CB 1.695 29 residues pruned to eliminate duplicates Z: 39 40.743 2.139 0.754 0.698 0.947 0.658 CB 1.553 39 residues pruned to eliminate duplicates Z: 63 47.710 2.085 0.702 0.702 0.952 0.613 CB 1.492 63 residues pruned to eliminate duplicates Z: 39 43.914 2.148 0.749 0.727 0.974 0.711 CB 1.587 39 residues pruned to eliminate duplicates Z: 40 38.398 2.116 0.675 0.673 0.923 0.641 CB 1.602 40 residues pruned to eliminate duplicates Z: 13 26.125 2.306 0.576 0.808 0.917 0.583 CB 1.732 13 residues pruned to eliminate duplicates Z: 43 41.056 2.142 0.814 0.654 0.929 0.595 CB 1.521 43 residues pruned to eliminate duplicates Z: 38 42.394 2.169 0.629 0.742 1.000 0.703 CB 1.588 38 residues pruned to eliminate duplicates Z: 14 9.482 1.825 0.490 0.460 1.000 0.462 CB 1.008 169 residues left after pruning, divided into chains as follows: A: 21 B: 44 C: 21 D: 75 E: 8 CC for partial structure against native data = 34.55 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.411, Connect. = 0.748 for dens.mod. cycle 1 = 0.301, Contrast = 0.462, Connect. = 0.768 for dens.mod. cycle 2 = 0.302, Contrast = 0.573, Connect. = 0.805 for dens.mod. cycle 3 = 0.302, Contrast = 0.577, Connect. = 0.806 for dens.mod. cycle 4 = 0.302, Contrast = 0.592, Connect. = 0.809 for dens.mod. cycle 5 = 0.302, Contrast = 0.597, Connect. = 0.810 for dens.mod. cycle 6 = 0.302, Contrast = 0.606, Connect. = 0.812 for dens.mod. cycle 7 TimeTaking 95.4