null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:19:18 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: ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.ins Phases from ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.phi Native data from ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.hkl Listing output to ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.lst Phases output to ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.phs Poly-Ala trace output to ./2aj6-1.9-parrot-noncs/2aj6-1.9-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: I 2 2 2 Allowed origin shift code: 15 11094 Reflections read from file ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.phi 11094 Reflections read from file ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.hkl 11094 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.002108h^2 +0.000091k^2 -0.000338l^2 +0.000000kl +0.000000hl +0.000000hk 26 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 64 x 128 x 36 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.755 = 0.299, Contrast = 0.080, Connect. = 0.456 for dens.mod. cycle 1 = 0.299, Contrast = 0.273, Connect. = 0.580 for dens.mod. cycle 2 = 0.299, Contrast = 0.449, Connect. = 0.692 for dens.mod. cycle 3 = 0.299, Contrast = 0.506, Connect. = 0.715 for dens.mod. cycle 4 = 0.299, Contrast = 0.535, Connect. = 0.728 for dens.mod. cycle 5 = 0.299, Contrast = 0.553, Connect. = 0.734 for dens.mod. cycle 6 = 0.299, Contrast = 0.566, Connect. = 0.740 for dens.mod. cycle 7 = 0.299, Contrast = 0.573, Connect. = 0.743 for dens.mod. cycle 8 = 0.299, Contrast = 0.579, Connect. = 0.744 for dens.mod. cycle 9 = 0.299, Contrast = 0.582, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 615 peaks > 0.5 sigma used to seed fragment search Space for about 148 unique residues taking solvent into account 129 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 40.503 2.226 1.105 0.887 0.941 0.824 CA 1.606 B: 23 51.214 2.212 1.271 0.877 1.000 0.636 CB 1.578 C: 20 35.395 2.147 0.892 0.922 0.895 0.684 CA 1.572 18 residues pruned to eliminate duplicates D: 19 39.287 2.152 0.885 0.914 1.000 0.667 CA 1.614 19 residues pruned to eliminate duplicates E: 19 21.060 2.112 1.001 0.492 0.889 0.611 CB 1.332 F: 24 38.770 2.135 1.205 0.831 0.913 0.565 CB 1.413 24 residues pruned to eliminate duplicates G: 7 20.778 2.176 1.144 0.609 1.000 0.500 CB 1.639 H: 18 44.992 2.246 1.098 0.919 0.941 0.588 CA 1.734 19 residues pruned to eliminate duplicates I: 18 26.571 2.094 0.493 0.914 1.000 0.765 CB 1.458 J: 17 34.214 2.290 0.562 0.946 1.000 0.938 CA 1.654 19 residues pruned to eliminate duplicates K: 76 58.157 2.148 1.157 0.635 0.947 0.613 CB 1.349 67 residues pruned to eliminate duplicates L: 21 44.445 2.251 1.068 0.855 1.000 0.750 CB 1.576 21 residues pruned to eliminate duplicates M: 16 36.946 2.204 1.090 0.939 0.933 0.733 CB 1.542 16 residues pruned to eliminate duplicates N: 17 27.107 2.152 0.459 0.922 0.938 0.875 CB 1.618 17 residues pruned to eliminate duplicates O: 19 42.434 2.188 1.085 0.896 0.944 0.556 CB 1.663 19 residues pruned to eliminate duplicates P: 17 50.102 2.323 1.181 0.941 1.000 0.688 CA 1.715 17 residues pruned to eliminate duplicates Q: 17 35.521 2.231 0.770 0.960 1.000 0.938 CA 1.541 17 residues pruned to eliminate duplicates R: 14 24.584 2.133 1.065 0.616 1.000 0.769 CB 1.388 13 residues pruned to eliminate duplicates S: 20 42.560 2.213 1.094 0.912 0.947 0.789 CB 1.576 20 residues pruned to eliminate duplicates T: 18 35.352 2.283 0.641 0.928 0.941 0.824 CA 1.703 18 residues pruned to eliminate duplicates U: 16 26.190 2.016 0.798 0.800 0.933 0.800 CB 1.537 14 residues pruned to eliminate duplicates V: 21 45.555 2.132 1.238 0.931 1.000 0.750 CB 1.492 21 residues pruned to eliminate duplicates W: 20 40.438 2.225 0.956 0.920 1.000 0.842 CB 1.501 20 residues pruned to eliminate duplicates X: 21 38.973 2.076 0.912 0.875 1.000 0.600 CA 1.597 19 residues pruned to eliminate duplicates Y: 20 44.948 2.245 1.070 0.925 1.000 0.789 CB 1.558 20 residues pruned to eliminate duplicates Z: 19 50.064 2.346 1.147 0.949 1.000 0.833 CB 1.617 19 residues pruned to eliminate duplicates Z: 10 18.667 2.121 1.119 0.502 0.889 0.556 CB 1.554 10 residues pruned to eliminate duplicates Z: 18 35.612 2.100 1.019 0.950 1.000 0.824 CB 1.405 18 residues pruned to eliminate duplicates Z: 18 34.301 2.119 0.888 0.951 1.000 0.765 CB 1.433 18 residues pruned to eliminate duplicates Z: 18 29.941 2.106 0.978 0.934 0.824 0.647 CB 1.476 18 residues pruned to eliminate duplicates Z: 22 41.035 2.190 1.155 0.876 0.952 0.857 CB 1.448 22 residues pruned to eliminate duplicates Z: 18 39.019 2.214 0.964 0.917 1.000 0.882 CA 1.536 18 residues pruned to eliminate duplicates Z: 19 28.984 2.128 0.628 0.915 0.944 0.722 CA 1.476 22 residues pruned to eliminate duplicates Z: 24 43.618 2.129 1.101 0.864 1.000 0.609 CB 1.491 24 residues pruned to eliminate duplicates Z: 21 34.446 2.172 0.721 0.939 0.950 0.900 CB 1.507 21 residues pruned to eliminate duplicates Z: 18 34.326 2.238 0.775 0.928 0.941 0.941 CA 1.559 18 residues pruned to eliminate duplicates Z: 20 45.022 2.141 1.104 0.893 1.000 0.579 CA 1.646 20 residues pruned to eliminate duplicates Z: 19 29.685 1.997 0.875 0.929 1.000 0.722 CB 1.307 19 residues pruned to eliminate duplicates Z: 18 36.070 2.200 0.961 0.926 0.941 0.706 CA 1.511 18 residues pruned to eliminate duplicates Z: 23 45.067 2.202 1.245 0.863 0.955 0.545 CB 1.494 23 residues pruned to eliminate duplicates Z: 23 48.128 2.241 1.187 0.880 1.000 0.727 CB 1.517 23 residues pruned to eliminate duplicates Z: 17 36.490 2.300 0.694 0.932 1.000 0.688 CA 1.635 17 residues pruned to eliminate duplicates Z: 18 23.248 1.998 0.452 0.910 1.000 0.882 CB 1.378 18 residues pruned to eliminate duplicates Z: 24 38.238 2.121 0.968 0.845 0.957 0.565 CB 1.484 24 residues pruned to eliminate duplicates Z: 39 30.619 2.097 0.847 0.477 0.974 0.605 CB 1.348 27 residues pruned to eliminate duplicates Z: 18 34.139 2.043 1.174 0.949 0.941 0.412 CB 1.367 18 residues pruned to eliminate duplicates Z: 19 47.073 2.301 1.097 0.944 1.000 0.944 CB 1.592 19 residues pruned to eliminate duplicates Z: 17 29.301 2.093 0.643 0.924 1.000 0.812 CB 1.496 17 residues pruned to eliminate duplicates Z: 19 50.819 2.274 1.512 0.904 0.944 0.778 CB 1.582 19 residues pruned to eliminate duplicates Z: 30 32.365 2.105 0.786 0.662 0.897 0.690 CA 1.534 19 residues pruned to eliminate duplicates Z: 18 27.176 2.114 0.574 0.928 0.941 0.824 CB 1.473 18 residues pruned to eliminate duplicates Z: 85 57.955 2.137 1.020 0.602 0.976 0.667 CB 1.362 85 residues pruned to eliminate duplicates Z: 6 9.909 2.081 0.388 0.693 0.800 0.400 CA 1.607 6 residues pruned to eliminate duplicates Z: 20 41.902 2.221 1.066 0.928 1.000 0.895 CB 1.466 20 residues pruned to eliminate duplicates Z: 19 37.759 2.209 0.860 0.930 0.944 0.611 CA 1.603 19 residues pruned to eliminate duplicates Z: 49 32.707 1.998 0.979 0.489 0.875 0.542 CB 1.381 49 residues pruned to eliminate duplicates Z: 112 75.180 2.199 1.081 0.642 0.928 0.649 CB 1.472 119 residues pruned to eliminate duplicates Z: 26 21.490 2.068 0.932 0.542 0.800 0.560 CB 1.291 26 residues pruned to eliminate duplicates Z: 17 34.123 2.126 0.978 0.951 1.000 0.688 CB 1.398 17 residues pruned to eliminate duplicates Z: 18 38.508 2.227 0.898 0.872 1.000 0.706 CA 1.611 18 residues pruned to eliminate duplicates Z: 37 31.730 2.112 0.875 0.512 0.944 0.722 CB 1.398 37 residues pruned to eliminate duplicates Z: 19 43.191 2.318 0.911 0.943 1.000 0.833 CB 1.593 19 residues pruned to eliminate duplicates Z: 60 59.314 2.172 1.067 0.682 0.966 0.644 CB 1.507 60 residues pruned to eliminate duplicates Z: 55 46.280 2.175 0.887 0.602 0.944 0.685 CB 1.474 55 residues pruned to eliminate duplicates Z: 19 49.842 2.273 1.231 0.942 1.000 0.667 CB 1.607 19 residues pruned to eliminate duplicates Z: 18 32.670 2.234 0.675 0.905 0.941 0.882 CA 1.602 18 residues pruned to eliminate duplicates Z: 53 56.888 2.203 0.976 0.718 0.962 0.808 CB 1.549 53 residues pruned to eliminate duplicates Z: 19 55.999 2.338 1.397 0.955 1.000 0.722 CB 1.619 19 residues pruned to eliminate duplicates Z: 19 43.523 2.189 1.218 0.956 1.000 0.444 CB 1.451 19 residues pruned to eliminate duplicates Z: 17 41.389 2.137 1.130 0.942 1.000 0.375 CB 1.577 17 residues pruned to eliminate duplicates Z: 24 29.984 2.206 1.031 0.519 0.957 0.652 CB 1.432 24 residues pruned to eliminate duplicates Z: 20 28.273 2.095 0.614 0.933 0.947 0.895 CA 1.412 20 residues pruned to eliminate duplicates Z: 60 62.287 2.182 1.114 0.705 0.966 0.729 CB 1.510 59 residues pruned to eliminate duplicates Z: 20 31.390 2.052 0.651 0.877 1.000 0.789 CB 1.543 20 residues pruned to eliminate duplicates Z: 20 22.248 2.075 1.038 0.527 0.895 0.737 CB 1.313 20 residues pruned to eliminate duplicates Z: 6 5.878 1.852 -0.164 0.635 1.000 0.800 CB 1.496 Z: 17 37.862 2.255 0.806 0.939 1.000 0.812 CA 1.615 17 residues pruned to eliminate duplicates Z: 8 6.767 1.978 0.477 0.527 0.857 0.857 CB 0.995 8 residues pruned to eliminate duplicates Z: 7 9.962 1.748 0.841 0.683 0.833 0.500 CA 1.282 7 residues pruned to eliminate duplicates Z: 17 34.904 2.159 0.990 0.907 0.938 0.688 CB 1.540 17 residues pruned to eliminate duplicates Z: 20 42.509 2.228 1.053 0.904 1.000 0.737 CB 1.518 20 residues pruned to eliminate duplicates Z: 15 25.675 2.042 1.187 0.543 1.000 0.571 CB 1.474 15 residues pruned to eliminate duplicates Z: 77 54.222 2.075 0.856 0.616 0.974 0.684 CB 1.486 77 residues pruned to eliminate duplicates Z: 25 25.295 2.034 0.870 0.562 1.000 0.625 CB 1.278 25 residues pruned to eliminate duplicates Z: 16 28.230 2.041 0.760 0.898 1.000 0.733 CB 1.451 16 residues pruned to eliminate duplicates Z: 17 32.035 2.130 0.806 0.917 0.938 0.688 CB 1.567 17 residues pruned to eliminate duplicates Z: 53 57.048 2.152 1.036 0.748 0.981 0.769 CB 1.475 53 residues pruned to eliminate duplicates Z: 8 2.992 1.529 0.174 0.319 0.714 0.429 CB 1.077 6 residues pruned to eliminate duplicates Z: 36 25.891 2.054 0.499 0.589 0.829 0.686 CB 1.574 36 residues pruned to eliminate duplicates Z: 24 26.644 2.112 1.005 0.569 0.913 0.652 CB 1.344 24 residues pruned to eliminate duplicates Z: 13 7.064 1.624 0.062 0.617 0.917 0.667 CB 1.155 Z: 17 30.064 2.109 0.585 0.937 1.000 0.938 CB 1.565 17 residues pruned to eliminate duplicates Z: 8 6.722 1.666 0.816 0.607 0.857 0.714 N 0.885 Z: 55 51.727 2.134 0.914 0.682 0.963 0.685 CB 1.514 55 residues pruned to eliminate duplicates Z: 9 7.685 1.646 0.626 0.457 0.875 0.625 CB 1.212 9 residues pruned to eliminate duplicates Z: 10 5.551 1.673 0.000 0.455 0.778 0.556 O 1.489 9 residues pruned to eliminate duplicates Z: 8 5.121 1.813 0.011 0.304 0.857 0.571 N 1.533 8 residues pruned to eliminate duplicates Z: 24 34.602 2.088 0.986 0.675 0.957 0.696 CB 1.549 24 residues pruned to eliminate duplicates Z: 24 26.675 2.068 0.954 0.517 0.957 0.696 CB 1.415 24 residues pruned to eliminate duplicates Z: 42 23.622 1.995 0.729 0.421 0.927 0.561 CB 1.252 42 residues pruned to eliminate duplicates Z: 39 45.417 2.112 1.185 0.590 0.974 0.579 CB 1.504 39 residues pruned to eliminate duplicates Z: 6 2.597 1.403 0.689 0.344 0.800 0.400 N 0.725 Z: 9 11.227 1.993 0.999 0.529 1.000 0.625 CB 0.968 9 residues pruned to eliminate duplicates Z: 7 5.570 1.746 -0.019 0.697 0.833 0.667 O 1.331 6 residues pruned to eliminate duplicates Z: 19 9.936 1.704 0.727 0.344 0.778 0.500 CB 1.212 19 residues pruned to eliminate duplicates Z: 21 41.948 2.171 1.004 0.932 1.000 0.950 CA 1.506 21 residues pruned to eliminate duplicates Z: 15 4.646 1.722 0.380 0.311 0.714 0.357 CB 0.901 29 residues pruned to eliminate duplicates Z: 8 5.745 1.877 -0.147 0.768 0.857 0.857 CB 1.247 Z: 23 23.254 1.902 0.876 0.587 0.955 0.727 CB 1.339 23 residues pruned to eliminate duplicates Z: 18 38.748 2.090 1.132 0.912 1.000 0.471 CB 1.494 18 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 112 CC for partial structure against native data = 48.19 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.299, Contrast = 0.418, Connect. = 0.680 for dens.mod. cycle 1 = 0.299, Contrast = 0.475, Connect. = 0.709 for dens.mod. cycle 2 = 0.299, Contrast = 0.559, Connect. = 0.738 for dens.mod. cycle 3 = 0.299, Contrast = 0.566, Connect. = 0.739 for dens.mod. cycle 4 = 0.299, Contrast = 0.576, Connect. = 0.741 for dens.mod. cycle 5 = 0.299, Contrast = 0.579, Connect. = 0.742 for dens.mod. cycle 6 = 0.299, Contrast = 0.583, Connect. = 0.743 for dens.mod. cycle 7 = 0.299, Contrast = 0.585, Connect. = 0.744 for dens.mod. cycle 8 = 0.299, Contrast = 0.586, Connect. = 0.745 for dens.mod. cycle 9 = 0.299, Contrast = 0.588, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 687 peaks > 0.5 sigma used to seed fragment search Space for about 148 unique residues taking solvent into account 150 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 43.982 2.287 0.834 0.934 1.000 0.789 CB 1.677 B: 24 28.564 2.169 0.883 0.493 0.957 0.652 CB 1.536 C: 18 40.155 2.251 1.001 0.880 0.941 0.529 CA 1.664 D: 24 36.626 2.154 0.879 0.827 0.913 0.609 CB 1.558 23 residues pruned to eliminate duplicates E: 18 44.036 2.340 0.882 0.932 0.941 0.412 CA 1.800 19 residues pruned to eliminate duplicates F: 17 31.849 2.114 0.732 0.922 1.000 0.875 CB 1.530 G: 20 37.547 2.137 0.852 0.914 1.000 0.684 CA 1.539 18 residues pruned to eliminate duplicates H: 17 30.444 2.242 0.762 0.881 0.875 0.750 CB 1.594 17 residues pruned to eliminate duplicates I: 19 45.275 2.193 1.055 0.944 1.000 0.722 CA 1.639 20 residues pruned to eliminate duplicates J: 18 23.746 2.048 0.466 0.921 0.941 0.882 CB 1.434 18 residues pruned to eliminate duplicates K: 38 28.666 2.087 0.692 0.499 0.892 0.649 CB 1.498 26 residues pruned to eliminate duplicates L: 19 50.636 2.393 0.990 0.953 1.000 0.778 CA 1.725 21 residues pruned to eliminate duplicates M: 16 39.087 2.261 1.000 0.936 0.933 0.467 CA 1.665 15 residues pruned to eliminate duplicates N: 19 24.188 2.191 0.922 0.564 0.889 0.778 CB 1.431 19 residues pruned to eliminate duplicates O: 11 15.821 1.995 1.158 0.459 0.900 0.500 CB 1.347 10 residues pruned to eliminate duplicates P: 17 23.686 2.087 0.530 0.924 0.875 0.750 CB 1.489 17 residues pruned to eliminate duplicates Q: 20 45.950 2.294 0.857 0.954 1.000 0.895 CA 1.702 20 residues pruned to eliminate duplicates R: 17 32.516 2.153 0.837 0.915 0.938 0.625 CB 1.550 17 residues pruned to eliminate duplicates S: 20 42.450 2.245 0.877 0.920 1.000 0.842 CA 1.628 20 residues pruned to eliminate duplicates T: 18 39.278 2.247 0.882 0.952 1.000 0.941 CA 1.551 18 residues pruned to eliminate duplicates U: 17 34.556 2.149 0.963 0.922 0.938 0.562 CB 1.536 17 residues pruned to eliminate duplicates V: 18 35.975 2.250 0.796 0.938 1.000 0.941 CA 1.501 18 residues pruned to eliminate duplicates W: 19 38.812 2.180 0.917 0.877 1.000 0.222 CA 1.589 19 residues pruned to eliminate duplicates X: 21 41.110 2.217 0.902 0.919 0.950 0.800 CB 1.617 21 residues pruned to eliminate duplicates Y: 19 45.850 2.380 0.813 0.947 1.000 0.889 CA 1.731 19 residues pruned to eliminate duplicates Z: 20 35.388 2.226 0.643 0.943 1.000 0.842 CA 1.538 20 residues pruned to eliminate duplicates Z: 20 39.550 2.267 0.832 0.945 0.947 0.737 CB 1.596 20 residues pruned to eliminate duplicates Z: 19 50.682 2.395 1.083 0.954 0.944 0.611 CB 1.743 19 residues pruned to eliminate duplicates Z: 18 38.898 2.277 0.738 0.932 1.000 0.765 CA 1.665 18 residues pruned to eliminate duplicates Z: 18 34.596 2.239 0.830 0.872 0.941 0.765 CA 1.587 18 residues pruned to eliminate duplicates Z: 20 46.238 2.288 0.901 0.940 1.000 0.895 CA 1.693 19 residues pruned to eliminate duplicates Z: 13 14.955 2.045 0.916 0.462 0.833 0.750 CB 1.374 13 residues pruned to eliminate duplicates Z: 19 39.656 2.193 0.794 0.917 1.000 0.278 CA 1.677 19 residues pruned to eliminate duplicates Z: 61 49.687 2.241 0.781 0.566 0.917 0.683 CB 1.645 56 residues pruned to eliminate duplicates Z: 22 26.887 2.142 0.861 0.534 1.000 0.762 CB 1.424 22 residues pruned to eliminate duplicates Z: 20 27.834 2.128 0.553 0.906 1.000 0.789 CA 1.374 20 residues pruned to eliminate duplicates Z: 18 41.752 2.236 0.982 0.952 1.000 0.882 CA 1.574 18 residues pruned to eliminate duplicates Z: 18 37.458 2.266 1.022 0.922 0.765 0.353 CA 1.823 18 residues pruned to eliminate duplicates Z: 18 38.556 2.281 0.754 0.940 1.000 0.941 CA 1.623 18 residues pruned to eliminate duplicates Z: 17 31.942 2.073 0.753 0.911 1.000 0.812 CB 1.558 17 residues pruned to eliminate duplicates Z: 18 42.150 2.382 0.700 0.955 1.000 0.824 CA 1.735 18 residues pruned to eliminate duplicates Z: 14 35.675 2.385 0.855 0.930 0.923 0.692 CA 1.694 14 residues pruned to eliminate duplicates Z: 16 20.583 2.032 0.874 0.555 0.867 0.667 CB 1.526 16 residues pruned to eliminate duplicates Z: 112 72.532 2.234 0.879 0.636 0.928 0.676 CB 1.556 98 residues pruned to eliminate duplicates Z: 19 29.626 2.214 0.456 0.936 0.944 0.944 CA 1.598 19 residues pruned to eliminate duplicates Z: 55 50.697 2.188 0.775 0.707 0.963 0.685 CB 1.528 54 residues pruned to eliminate duplicates Z: 18 31.316 2.247 0.718 0.885 0.941 0.882 CA 1.510 18 residues pruned to eliminate duplicates Z: 17 33.514 2.141 1.058 0.928 0.875 0.562 CB 1.522 17 residues pruned to eliminate duplicates Z: 24 36.016 2.126 0.883 0.866 0.957 0.261 CB 1.435 24 residues pruned to eliminate duplicates Z: 18 27.606 2.028 0.505 0.921 1.000 0.941 CB 1.544 18 residues pruned to eliminate duplicates Z: 14 33.703 2.290 0.915 0.932 0.846 0.308 CB 1.759 14 residues pruned to eliminate duplicates Z: 20 28.286 2.118 0.603 0.869 0.947 0.895 CA 1.473 20 residues pruned to eliminate duplicates Z: 20 37.395 2.244 0.892 0.923 0.947 0.842 CB 1.499 20 residues pruned to eliminate duplicates Z: 16 20.484 2.056 0.888 0.473 0.933 0.467 CB 1.501 16 residues pruned to eliminate duplicates Z: 18 36.704 2.125 1.116 0.948 0.941 0.647 CB 1.452 18 residues pruned to eliminate duplicates Z: 84 61.459 2.174 0.957 0.628 0.952 0.663 CB 1.478 84 residues pruned to eliminate duplicates Z: 29 28.225 2.178 0.669 0.632 0.821 0.786 CA 1.578 29 residues pruned to eliminate duplicates Z: 18 35.037 2.090 1.122 0.955 0.941 0.294 CB 1.399 18 residues pruned to eliminate duplicates Z: 19 40.804 2.268 0.942 0.932 0.944 0.833 CA 1.615 19 residues pruned to eliminate duplicates Z: 10 26.657 2.273 0.957 0.911 0.889 0.333 CB 1.593 10 residues pruned to eliminate duplicates Z: 7 10.438 1.937 0.305 0.844 1.000 1.000 CA 1.254 7 residues pruned to eliminate duplicates Z: 31 38.427 2.193 0.929 0.694 0.900 0.667 CB 1.543 31 residues pruned to eliminate duplicates Z: 19 22.313 2.120 0.315 0.860 1.000 0.889 CA 1.386 19 residues pruned to eliminate duplicates Z: 19 52.140 2.281 1.160 0.947 1.000 0.333 CB 1.723 19 residues pruned to eliminate duplicates Z: 38 40.183 2.143 0.908 0.547 1.000 0.568 CB 1.544 38 residues pruned to eliminate duplicates Z: 10 10.080 1.999 0.322 0.442 1.000 0.333 CA 1.350 10 residues pruned to eliminate duplicates Z: 65 40.584 2.116 0.663 0.556 0.922 0.641 CB 1.481 65 residues pruned to eliminate duplicates Z: 7 6.078 1.782 0.270 0.734 0.833 0.833 CB 1.066 7 residues pruned to eliminate duplicates Z: 60 52.264 2.259 0.899 0.598 0.932 0.695 CB 1.550 60 residues pruned to eliminate duplicates Z: 20 53.512 2.299 1.150 0.954 1.000 0.737 CB 1.708 20 residues pruned to eliminate duplicates Z: 7 10.979 1.830 0.636 0.878 0.833 0.667 CA 1.305 7 residues pruned to eliminate duplicates Z: 12 5.854 1.713 0.568 0.333 0.727 0.545 CB 1.084 12 residues pruned to eliminate duplicates Z: 84 54.603 2.159 0.724 0.637 0.916 0.747 CB 1.547 29 residues pruned to eliminate duplicates Z: 20 33.694 2.073 0.777 0.898 1.000 0.789 CA 1.500 20 residues pruned to eliminate duplicates Z: 24 26.860 2.128 0.876 0.544 0.870 0.609 CB 1.545 24 residues pruned to eliminate duplicates Z: 19 44.573 2.349 0.998 0.929 0.944 0.556 CB 1.658 19 residues pruned to eliminate duplicates Z: 22 24.528 2.073 0.776 0.529 0.952 0.619 CB 1.483 22 residues pruned to eliminate duplicates Z: 10 9.055 2.003 0.640 0.418 0.778 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 19 33.922 2.012 1.153 0.950 0.944 0.389 CB 1.348 24 residues pruned to eliminate duplicates Z: 62 62.738 2.203 1.046 0.720 1.000 0.508 CB 1.461 52 residues pruned to eliminate duplicates Z: 55 52.532 2.194 0.872 0.713 0.963 0.630 CB 1.490 55 residues pruned to eliminate duplicates Z: 15 21.259 2.152 0.714 0.895 0.714 0.214 CB 1.547 15 residues pruned to eliminate duplicates Z: 39 36.527 2.102 0.788 0.538 0.974 0.632 CB 1.561 12 residues pruned to eliminate duplicates Z: 9 4.692 1.802 -0.190 0.301 1.000 0.375 CB 1.418 Z: 25 38.086 2.142 0.870 0.746 1.000 0.750 CB 1.558 25 residues pruned to eliminate duplicates Z: 18 24.055 2.015 0.551 0.918 0.941 0.706 CB 1.399 18 residues pruned to eliminate duplicates Z: 53 54.365 2.220 0.791 0.732 0.962 0.750 CB 1.600 53 residues pruned to eliminate duplicates Z: 19 40.439 2.075 0.998 0.908 1.000 0.278 CB 1.633 19 residues pruned to eliminate duplicates Z: 18 25.268 2.006 0.603 0.923 1.000 1.000 CB 1.339 18 residues pruned to eliminate duplicates Z: 61 42.852 2.198 0.774 0.553 0.900 0.683 CB 1.497 37 residues pruned to eliminate duplicates Z: 14 4.883 1.535 0.127 0.233 0.846 0.308 CB 1.262 10 residues pruned to eliminate duplicates Z: 19 29.976 1.990 1.025 0.956 0.944 0.556 CB 1.276 19 residues pruned to eliminate duplicates Z: 20 42.432 2.216 1.005 0.895 0.947 0.737 CA 1.658 20 residues pruned to eliminate duplicates Z: 54 50.606 2.132 0.788 0.730 0.962 0.755 CB 1.541 54 residues pruned to eliminate duplicates Z: 20 40.411 2.207 0.874 0.923 1.000 0.684 CB 1.575 20 residues pruned to eliminate duplicates Z: 19 42.059 2.304 0.875 0.917 1.000 0.778 CB 1.619 19 residues pruned to eliminate duplicates Z: 10 15.073 1.980 0.711 0.610 0.889 0.778 CB 1.503 10 residues pruned to eliminate duplicates Z: 20 41.475 2.277 0.957 0.852 0.947 0.737 CB 1.667 20 residues pruned to eliminate duplicates Z: 18 38.884 2.125 1.116 0.942 1.000 0.588 CB 1.454 18 residues pruned to eliminate duplicates Z: 30 27.156 2.081 0.908 0.499 0.862 0.552 CB 1.475 30 residues pruned to eliminate duplicates Z: 54 50.364 2.155 0.801 0.722 0.943 0.736 CB 1.547 54 residues pruned to eliminate duplicates Z: 9 11.485 2.009 0.374 0.513 1.000 0.625 CA 1.452 10 residues pruned to eliminate duplicates Z: 54 49.954 2.173 0.787 0.727 0.925 0.679 CB 1.558 54 residues pruned to eliminate duplicates Z: 26 27.721 2.119 0.831 0.519 1.000 0.720 CB 1.402 26 residues pruned to eliminate duplicates Z: 10 5.693 1.614 0.798 0.425 0.778 0.556 CB 0.909 10 residues pruned to eliminate duplicates Z: 24 20.454 2.071 0.824 0.460 0.783 0.652 CB 1.504 24 residues pruned to eliminate duplicates Z: 7 2.634 1.519 -0.005 0.596 0.833 0.500 CB 0.779 Z: 24 34.630 2.106 0.859 0.745 1.000 0.826 CB 1.482 24 residues pruned to eliminate duplicates Z: 16 25.311 2.118 0.649 0.906 0.933 0.733 CA 1.426 16 residues pruned to eliminate duplicates Z: 7 4.072 1.885 -0.053 0.442 0.667 0.000 CB 1.483 Z: 6 5.230 1.763 0.055 0.714 0.800 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 20 40.420 2.236 0.879 0.937 0.947 0.316 CB 1.621 20 residues pruned to eliminate duplicates Z: 20 38.441 2.266 0.782 0.846 1.000 0.895 CA 1.622 20 residues pruned to eliminate duplicates Z: 17 33.515 2.252 0.699 0.887 1.000 0.688 CA 1.580 17 residues pruned to eliminate duplicates Z: 6 7.171 2.184 0.282 0.341 0.800 0.400 CA 1.704 6 residues pruned to eliminate duplicates Z: 21 10.905 1.729 0.585 0.348 0.850 0.550 CB 1.235 21 residues pruned to eliminate duplicates Z: 6 8.042 1.744 0.612 0.765 1.000 0.600 N 1.011 Z: 9 5.725 1.939 0.396 0.404 0.750 0.375 CB 1.103 16 residues pruned to eliminate duplicates Z: 17 18.103 1.975 0.167 0.940 1.000 0.938 CB 1.364 17 residues pruned to eliminate duplicates Z: 48 42.661 2.208 0.697 0.586 0.936 0.660 CB 1.633 48 residues pruned to eliminate duplicates Z: 6 4.354 1.613 0.738 0.444 0.800 0.400 CB 0.920 6 residues pruned to eliminate duplicates Z: 17 22.298 2.099 0.395 0.946 0.938 0.750 CB 1.405 17 residues pruned to eliminate duplicates Z: 20 17.145 1.866 0.628 0.542 0.947 0.737 CB 1.312 20 residues pruned to eliminate duplicates Z: 8 2.002 1.547 -0.336 0.415 0.857 0.429 CB 0.938 8 residues pruned to eliminate duplicates Z: 61 54.381 2.181 0.821 0.670 0.967 0.700 CB 1.564 61 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.566 1.765 0.449 0.341 1.000 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 35 32.599 2.114 0.688 0.644 0.912 0.647 CB 1.501 35 residues pruned to eliminate duplicates Z: 54 54.035 2.170 0.938 0.717 0.943 0.679 CB 1.537 54 residues pruned to eliminate duplicates Z: 58 50.660 2.166 0.805 0.665 0.930 0.702 CB 1.584 58 residues pruned to eliminate duplicates Z: 55 52.786 2.192 0.837 0.709 0.963 0.741 CB 1.532 55 residues pruned to eliminate duplicates Z: 54 57.296 2.229 0.889 0.729 0.962 0.623 CB 1.581 54 residues pruned to eliminate duplicates Z: 88 65.143 2.200 0.879 0.632 0.966 0.598 CB 1.546 88 residues pruned to eliminate duplicates Z: 55 53.809 2.191 0.827 0.700 0.981 0.704 CB 1.553 55 residues pruned to eliminate duplicates Z: 54 50.074 2.209 0.696 0.704 0.981 0.698 CB 1.555 54 residues pruned to eliminate duplicates Z: 57 50.414 2.160 0.892 0.684 0.911 0.661 CB 1.529 57 residues pruned to eliminate duplicates Z: 62 57.786 2.179 0.920 0.684 0.967 0.754 CB 1.545 62 residues pruned to eliminate duplicates Z: 61 53.268 2.210 0.791 0.698 0.933 0.733 CB 1.554 61 residues pruned to eliminate duplicates Z: 61 58.007 2.178 0.893 0.684 1.000 0.650 CB 1.534 61 residues pruned to eliminate duplicates Z: 75 64.295 2.241 0.905 0.659 0.986 0.622 CB 1.532 75 residues pruned to eliminate duplicates Z: 56 53.178 2.177 0.874 0.694 0.964 0.727 CB 1.527 56 residues pruned to eliminate duplicates Z: 53 56.376 2.208 0.922 0.718 0.962 0.673 CB 1.573 53 residues pruned to eliminate duplicates Z: 53 57.823 2.204 0.942 0.718 0.981 0.712 CB 1.568 53 residues pruned to eliminate duplicates Z: 59 56.851 2.172 0.963 0.703 0.948 0.672 CB 1.535 59 residues pruned to eliminate duplicates Z: 31 44.160 2.199 1.025 0.735 0.967 0.633 CB 1.517 31 residues pruned to eliminate duplicates Z: 54 57.136 2.207 0.967 0.705 0.962 0.679 CB 1.559 54 residues pruned to eliminate duplicates Z: 53 60.950 2.223 0.963 0.720 1.000 0.654 CB 1.588 53 residues pruned to eliminate duplicates Z: 63 55.662 2.190 0.864 0.652 0.968 0.565 CB 1.554 63 residues pruned to eliminate duplicates Z: 53 58.949 2.235 0.942 0.724 0.962 0.596 CB 1.601 53 residues pruned to eliminate duplicates Z: 88 63.871 2.203 0.815 0.630 0.977 0.678 CB 1.552 88 residues pruned to eliminate duplicates Z: 76 60.797 2.216 0.802 0.643 1.000 0.640 CB 1.538 76 residues pruned to eliminate duplicates Z: 53 54.726 2.236 0.822 0.713 0.962 0.750 CB 1.598 53 residues pruned to eliminate duplicates Z: 55 50.696 2.179 0.773 0.696 0.981 0.593 CB 1.521 55 residues pruned to eliminate duplicates Z: 61 60.281 2.226 0.888 0.694 0.983 0.750 CB 1.578 61 residues pruned to eliminate duplicates Z: 51 62.339 2.243 0.948 0.751 1.000 0.680 CB 1.613 51 residues pruned to eliminate duplicates Z: 53 58.464 2.208 0.962 0.728 0.981 0.615 CB 1.554 53 residues pruned to eliminate duplicates Z: 35 27.113 1.971 0.620 0.589 0.882 0.618 CB 1.516 35 residues pruned to eliminate duplicates Z: 53 57.894 2.223 0.848 0.732 1.000 0.596 CB 1.587 53 residues pruned to eliminate duplicates Z: 61 57.820 2.182 0.979 0.680 0.967 0.633 CB 1.516 61 residues pruned to eliminate duplicates Z: 49 49.808 2.209 0.873 0.666 0.958 0.708 CB 1.555 49 residues pruned to eliminate duplicates Z: 53 55.631 2.222 0.856 0.714 0.981 0.673 CB 1.572 53 residues pruned to eliminate duplicates Z: 61 62.765 2.229 0.941 0.704 0.983 0.650 CB 1.582 61 residues pruned to eliminate duplicates Z: 61 57.788 2.167 0.901 0.696 1.000 0.583 CB 1.515 61 residues pruned to eliminate duplicates Z: 56 53.075 2.169 0.960 0.676 0.964 0.564 CB 1.485 56 residues pruned to eliminate duplicates Z: 23 37.925 2.151 0.940 0.766 0.955 0.682 CB 1.603 23 residues pruned to eliminate duplicates Z: 55 58.714 2.186 0.998 0.694 1.000 0.630 CB 1.533 55 residues pruned to eliminate duplicates Z: 20 32.431 2.043 1.044 0.768 0.947 0.474 CB 1.483 20 residues pruned to eliminate duplicates Z: 76 64.053 2.200 1.066 0.639 0.947 0.547 CB 1.509 76 residues pruned to eliminate duplicates Z: 34 37.583 2.138 1.045 0.637 0.909 0.394 CB 1.447 34 residues pruned to eliminate duplicates Z: 59 62.862 2.189 1.042 0.707 1.000 0.517 CB 1.529 59 residues pruned to eliminate duplicates Z: 54 58.115 2.188 0.975 0.704 0.981 0.509 CB 1.563 54 residues pruned to eliminate duplicates Z: 54 59.160 2.181 1.066 0.717 0.962 0.453 CB 1.540 54 residues pruned to eliminate duplicates Z: 53 58.746 2.202 1.125 0.711 0.942 0.558 CB 1.526 53 residues pruned to eliminate duplicates Z: 61 53.421 2.138 1.014 0.683 0.900 0.550 CB 1.504 61 residues pruned to eliminate duplicates Z: 88 62.784 2.171 0.959 0.635 0.943 0.494 CB 1.479 88 residues pruned to eliminate duplicates Z: 12 10.192 1.915 0.522 0.522 0.909 0.636 CB 1.135 12 residues pruned to eliminate duplicates Z: 11 17.200 2.088 0.912 0.559 1.000 0.800 CB 1.286 11 residues pruned to eliminate duplicates Z: 15 17.283 2.065 0.922 0.427 0.857 0.571 CB 1.465 15 residues pruned to eliminate duplicates Z: 113 77.411 2.220 0.917 0.639 0.973 0.554 CB 1.550 113 residues pruned to eliminate duplicates Z: 36 36.861 2.215 0.759 0.541 0.971 0.571 CB 1.582 36 residues pruned to eliminate duplicates Z: 41 32.716 2.159 0.833 0.469 0.925 0.575 CB 1.459 41 residues pruned to eliminate duplicates Z: 36 35.218 2.157 0.943 0.496 0.971 0.629 CB 1.467 36 residues pruned to eliminate duplicates Z: 25 31.808 2.178 0.924 0.518 1.000 0.667 CB 1.523 25 residues pruned to eliminate duplicates Z: 22 25.308 2.201 0.823 0.474 0.905 0.714 CB 1.563 22 residues pruned to eliminate duplicates Z: 13 11.753 1.998 0.662 0.369 0.917 0.583 CB 1.283 13 residues pruned to eliminate duplicates Z: 110 72.426 2.208 0.810 0.656 0.954 0.642 CB 1.573 110 residues pruned to eliminate duplicates Z: 58 42.575 2.195 0.686 0.558 0.912 0.649 CB 1.578 58 residues pruned to eliminate duplicates Z: 20 25.440 2.153 0.876 0.525 0.947 0.632 CB 1.488 20 residues pruned to eliminate duplicates Z: 104 64.689 2.207 0.693 0.633 0.951 0.689 CB 1.582 104 residues pruned to eliminate duplicates Z: 36 34.163 2.169 0.779 0.514 1.000 0.629 CB 1.475 36 residues pruned to eliminate duplicates Z: 25 30.718 2.162 0.867 0.552 0.958 0.750 CB 1.541 25 residues pruned to eliminate duplicates Z: 87 59.252 2.177 0.856 0.604 0.953 0.500 CB 1.502 87 residues pruned to eliminate duplicates Z: 32 24.321 2.095 0.687 0.451 0.935 0.613 CB 1.388 32 residues pruned to eliminate duplicates Z: 113 75.058 2.218 0.880 0.649 0.946 0.661 CB 1.564 113 residues pruned to eliminate duplicates Z: 60 36.103 2.145 0.577 0.513 0.898 0.644 CB 1.527 60 residues pruned to eliminate duplicates Z: 29 24.805 2.111 0.858 0.446 0.857 0.571 CB 1.473 29 residues pruned to eliminate duplicates Z: 112 71.153 2.200 0.878 0.638 0.919 0.658 CB 1.563 112 residues pruned to eliminate duplicates Z: 59 42.290 2.200 0.686 0.555 0.897 0.690 CB 1.583 59 residues pruned to eliminate duplicates Z: 55 47.631 2.230 0.773 0.590 0.944 0.667 CB 1.592 55 residues pruned to eliminate duplicates Z: 95 61.332 2.183 0.884 0.604 0.947 0.543 CB 1.472 95 residues pruned to eliminate duplicates Z: 51 38.388 2.163 0.718 0.575 0.900 0.600 CB 1.510 51 residues pruned to eliminate duplicates Z: 38 33.762 2.128 0.924 0.467 0.946 0.649 CB 1.482 38 residues pruned to eliminate duplicates Z: 25 23.757 2.046 1.038 0.482 0.917 0.667 CB 1.292 25 residues pruned to eliminate duplicates Z: 61 40.698 2.150 0.746 0.545 0.900 0.700 CB 1.488 61 residues pruned to eliminate duplicates Z: 113 71.109 2.218 0.826 0.638 0.929 0.679 CB 1.569 113 residues pruned to eliminate duplicates Z: 24 20.389 2.046 0.849 0.494 0.957 0.652 CB 1.182 24 residues pruned to eliminate duplicates Z: 24 20.620 2.048 0.919 0.477 0.957 0.826 CB 1.171 24 residues pruned to eliminate duplicates Z: 37 30.459 2.145 0.835 0.508 0.917 0.694 CB 1.396 37 residues pruned to eliminate duplicates Z: 90 68.170 2.194 1.019 0.632 0.944 0.640 CB 1.527 90 residues pruned to eliminate duplicates Z: 51 38.628 2.227 0.655 0.519 0.900 0.660 CB 1.616 51 residues pruned to eliminate duplicates Z: 111 69.364 2.219 0.771 0.637 0.936 0.682 CB 1.581 111 residues pruned to eliminate duplicates Z: 112 73.906 2.216 0.940 0.641 0.946 0.595 CB 1.512 112 residues pruned to eliminate duplicates Z: 54 39.126 2.238 0.690 0.553 0.830 0.717 CB 1.626 54 residues pruned to eliminate duplicates Z: 30 27.065 2.225 0.641 0.582 0.759 0.621 CA 1.677 30 residues pruned to eliminate duplicates Z: 62 49.956 2.234 0.815 0.575 0.918 0.672 CB 1.599 62 residues pruned to eliminate duplicates Z: 54 44.727 2.240 0.809 0.571 0.906 0.642 CB 1.564 54 residues pruned to eliminate duplicates Z: 63 48.326 2.179 0.840 0.571 0.952 0.645 CB 1.502 63 residues pruned to eliminate duplicates Z: 51 43.540 2.220 0.717 0.578 0.940 0.780 CB 1.595 51 residues pruned to eliminate duplicates Z: 29 37.005 2.236 0.869 0.651 0.893 0.750 CA 1.628 29 residues pruned to eliminate duplicates Z: 88 63.206 2.191 0.838 0.654 0.897 0.632 CB 1.627 88 residues pruned to eliminate duplicates Z: 63 45.864 2.176 0.800 0.562 0.919 0.629 CB 1.524 63 residues pruned to eliminate duplicates Z: 88 64.863 2.168 0.870 0.668 0.931 0.644 CB 1.578 88 residues pruned to eliminate duplicates Z: 104 67.056 2.197 0.896 0.619 0.903 0.670 CB 1.570 104 residues pruned to eliminate duplicates Z: 35 28.430 2.149 0.767 0.540 0.794 0.647 CB 1.554 35 residues pruned to eliminate duplicates Z: 62 50.213 2.215 0.925 0.562 0.902 0.623 CB 1.575 62 residues pruned to eliminate duplicates Z: 57 47.705 2.206 0.885 0.548 0.929 0.589 CB 1.575 57 residues pruned to eliminate duplicates Z: 72 57.161 2.202 0.864 0.652 0.887 0.620 CB 1.616 72 residues pruned to eliminate duplicates Z: 112 70.374 2.219 0.811 0.613 0.937 0.604 CB 1.594 112 residues pruned to eliminate duplicates Z: 30 40.062 2.245 1.007 0.634 0.862 0.448 CB 1.688 30 residues pruned to eliminate duplicates Z: 110 60.653 2.148 0.852 0.577 0.908 0.495 CB 1.493 110 residues pruned to eliminate duplicates Z: 30 37.640 2.225 0.915 0.657 0.897 0.241 CB 1.581 30 residues pruned to eliminate duplicates Z: 63 49.702 2.163 0.949 0.559 0.919 0.581 CB 1.538 63 residues pruned to eliminate duplicates Z: 29 33.640 2.206 0.923 0.616 0.786 0.357 CB 1.709 29 residues pruned to eliminate duplicates Z: 61 53.639 2.247 0.905 0.594 0.950 0.583 CB 1.555 61 residues pruned to eliminate duplicates Z: 60 49.908 2.231 0.876 0.582 0.932 0.576 CB 1.539 60 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 46.85 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.413, Connect. = 0.678 for dens.mod. cycle 1 = 0.299, Contrast = 0.471, Connect. = 0.708 for dens.mod. cycle 2 = 0.299, Contrast = 0.560, Connect. = 0.738 for dens.mod. cycle 3 = 0.299, Contrast = 0.565, Connect. = 0.739 for dens.mod. cycle 4 = 0.299, Contrast = 0.574, Connect. = 0.740 for dens.mod. cycle 5 = 0.299, Contrast = 0.577, Connect. = 0.741 for dens.mod. cycle 6 = 0.299, Contrast = 0.581, Connect. = 0.743 for dens.mod. cycle 7 = 0.299, Contrast = 0.583, Connect. = 0.744 for dens.mod. cycle 8 = 0.299, Contrast = 0.585, Connect. = 0.744 for dens.mod. cycle 9 = 0.299, Contrast = 0.586, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 705 peaks > 0.5 sigma used to seed fragment search Space for about 148 unique residues taking solvent into account 153 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 34.410 2.230 0.706 0.860 1.000 0.667 CA 1.568 B: 14 24.480 2.225 0.898 0.505 1.000 0.692 CB 1.600 C: 18 41.185 2.278 0.921 0.921 1.000 0.765 CA 1.606 19 residues pruned to eliminate duplicates D: 19 37.785 2.178 0.810 0.876 1.000 0.667 CA 1.642 19 residues pruned to eliminate duplicates E: 16 18.607 2.129 0.137 0.919 0.933 0.800 CB 1.499 F: 20 40.900 2.181 0.923 0.913 1.000 0.421 CA 1.584 G: 18 39.353 2.296 0.653 0.906 1.000 0.941 CA 1.789 18 residues pruned to eliminate duplicates H: 19 45.158 2.205 0.991 0.944 1.000 0.667 CB 1.680 19 residues pruned to eliminate duplicates I: 18 39.846 2.276 0.777 0.930 1.000 0.941 CA 1.671 18 residues pruned to eliminate duplicates J: 19 50.571 2.395 0.961 0.944 1.000 0.778 CB 1.757 20 residues pruned to eliminate duplicates K: 18 29.910 2.068 0.864 0.944 0.941 0.824 CB 1.384 16 residues pruned to eliminate duplicates L: 22 24.394 2.140 0.574 0.556 1.000 0.667 CB 1.496 9 residues pruned to eliminate duplicates M: 20 32.486 2.153 0.642 0.906 1.000 0.947 CA 1.500 18 residues pruned to eliminate duplicates N: 21 42.396 2.207 0.971 0.922 0.950 0.800 CA 1.613 21 residues pruned to eliminate duplicates O: 18 44.754 2.279 0.990 0.925 1.000 0.824 CA 1.680 20 residues pruned to eliminate duplicates P: 20 46.915 2.273 0.954 0.940 1.000 0.842 CA 1.683 20 residues pruned to eliminate duplicates Q: 21 39.536 2.193 0.916 0.911 0.950 0.700 CA 1.570 21 residues pruned to eliminate duplicates R: 18 26.426 2.033 0.610 0.906 0.941 0.824 CB 1.480 18 residues pruned to eliminate duplicates S: 76 62.266 2.199 1.079 0.650 0.933 0.520 CB 1.465 51 residues pruned to eliminate duplicates T: 18 42.918 2.286 0.871 0.945 1.000 0.882 CA 1.684 18 residues pruned to eliminate duplicates U: 17 34.111 2.157 0.919 0.933 0.938 0.562 CB 1.533 17 residues pruned to eliminate duplicates V: 17 24.548 2.216 0.309 0.876 1.000 0.688 CA 1.538 17 residues pruned to eliminate duplicates W: 18 36.493 2.243 0.727 0.945 1.000 0.941 CA 1.581 18 residues pruned to eliminate duplicates X: 21 42.693 2.195 0.990 0.915 1.000 0.550 CA 1.544 21 residues pruned to eliminate duplicates Y: 18 33.030 2.237 0.702 0.919 0.941 0.824 CA 1.575 18 residues pruned to eliminate duplicates Z: 18 39.761 2.262 0.830 0.929 0.941 0.588 CA 1.733 18 residues pruned to eliminate duplicates Z: 9 18.280 2.138 0.943 0.565 0.875 0.625 CB 1.669 9 residues pruned to eliminate duplicates Z: 20 35.134 2.169 0.867 0.882 0.895 0.474 CA 1.609 20 residues pruned to eliminate duplicates Z: 10 15.362 2.102 0.785 0.550 0.889 0.667 CB 1.462 10 residues pruned to eliminate duplicates Z: 23 37.054 2.195 0.787 0.867 0.955 0.773 CB 1.543 23 residues pruned to eliminate duplicates Z: 21 38.264 2.173 0.807 0.898 1.000 0.650 CA 1.559 21 residues pruned to eliminate duplicates Z: 18 35.842 2.091 1.078 0.936 0.941 0.529 CB 1.480 18 residues pruned to eliminate duplicates Z: 19 19.905 2.043 0.786 0.524 0.889 0.667 CB 1.412 19 residues pruned to eliminate duplicates Z: 18 30.731 2.004 0.875 0.916 0.941 0.765 CB 1.488 18 residues pruned to eliminate duplicates Z: 19 38.059 2.212 0.770 0.900 1.000 0.778 CA 1.637 19 residues pruned to eliminate duplicates Z: 76 65.573 2.203 1.036 0.665 0.973 0.640 CB 1.489 76 residues pruned to eliminate duplicates Z: 72 62.255 2.188 1.041 0.609 0.972 0.704 CB 1.535 72 residues pruned to eliminate duplicates Z: 78 62.884 2.181 0.975 0.649 0.961 0.506 CB 1.507 78 residues pruned to eliminate duplicates Z: 20 41.639 2.258 0.755 0.935 1.000 0.947 CA 1.680 20 residues pruned to eliminate duplicates Z: 76 58.844 2.179 0.918 0.653 0.973 0.480 CB 1.449 76 residues pruned to eliminate duplicates Z: 20 42.539 2.241 0.811 0.939 1.000 0.789 CA 1.671 20 residues pruned to eliminate duplicates Z: 20 44.149 2.259 1.141 0.898 0.947 0.474 CB 1.581 20 residues pruned to eliminate duplicates Z: 20 30.825 2.133 0.412 0.894 1.000 0.789 CA 1.685 20 residues pruned to eliminate duplicates Z: 17 22.240 2.074 0.479 0.919 0.938 0.750 CB 1.363 17 residues pruned to eliminate duplicates Z: 15 43.874 2.338 1.037 0.938 1.000 0.357 CB 1.712 15 residues pruned to eliminate duplicates Z: 19 47.205 2.393 0.873 0.946 1.000 0.722 CB 1.717 19 residues pruned to eliminate duplicates Z: 20 43.342 2.259 0.865 0.949 1.000 0.947 CA 1.628 20 residues pruned to eliminate duplicates Z: 19 19.211 1.939 0.283 0.927 0.944 0.889 CB 1.350 19 residues pruned to eliminate duplicates Z: 52 40.421 2.101 0.715 0.619 0.961 0.647 CB 1.461 52 residues pruned to eliminate duplicates Z: 21 42.892 2.197 1.077 0.907 0.950 0.600 CB 1.572 21 residues pruned to eliminate duplicates Z: 60 56.721 2.178 0.913 0.694 0.949 0.610 CB 1.565 60 residues pruned to eliminate duplicates Z: 19 36.925 2.289 0.727 0.941 0.944 0.889 CA 1.617 19 residues pruned to eliminate duplicates Z: 19 47.252 2.333 0.987 0.939 1.000 0.556 CB 1.671 19 residues pruned to eliminate duplicates Z: 19 26.482 2.186 0.405 0.848 0.944 0.889 CA 1.597 19 residues pruned to eliminate duplicates Z: 23 14.872 1.860 0.782 0.362 0.773 0.455 CA 1.436 23 residues pruned to eliminate duplicates Z: 8 19.765 2.190 0.584 0.906 1.000 1.000 CB 1.532 8 residues pruned to eliminate duplicates Z: 19 29.152 2.147 0.553 0.905 0.944 0.667 CA 1.554 19 residues pruned to eliminate duplicates Z: 18 36.698 2.148 0.868 0.897 0.941 0.294 CB 1.686 18 residues pruned to eliminate duplicates Z: 18 31.311 2.123 0.825 0.931 0.941 0.412 CB 1.455 18 residues pruned to eliminate duplicates Z: 19 16.004 1.988 0.683 0.436 0.889 0.556 CB 1.355 19 residues pruned to eliminate duplicates Z: 31 24.385 2.072 0.662 0.477 0.900 0.633 CB 1.470 31 residues pruned to eliminate duplicates Z: 18 35.669 2.092 1.046 0.946 1.000 0.529 CB 1.398 18 residues pruned to eliminate duplicates Z: 17 45.252 2.337 0.972 0.945 0.938 0.500 CA 1.813 17 residues pruned to eliminate duplicates Z: 18 43.453 2.271 0.909 0.938 1.000 0.882 CA 1.691 18 residues pruned to eliminate duplicates Z: 112 70.193 2.211 0.797 0.648 0.937 0.667 CB 1.559 106 residues pruned to eliminate duplicates Z: 18 25.819 2.085 0.563 0.919 0.941 0.765 CB 1.438 18 residues pruned to eliminate duplicates Z: 20 50.723 2.293 1.002 0.952 1.000 0.421 CB 1.745 20 residues pruned to eliminate duplicates Z: 16 30.525 2.185 1.111 0.933 0.867 0.133 CB 1.376 16 residues pruned to eliminate duplicates Z: 21 43.318 2.171 1.016 0.936 1.000 0.750 CA 1.541 21 residues pruned to eliminate duplicates Z: 109 69.122 2.213 0.806 0.633 0.944 0.611 CB 1.556 109 residues pruned to eliminate duplicates Z: 7 8.351 2.020 -0.211 0.821 1.000 0.833 CB 1.618 Z: 58 43.291 2.206 0.706 0.570 0.947 0.719 CB 1.503 58 residues pruned to eliminate duplicates Z: 17 31.304 2.094 0.714 0.936 1.000 0.875 CB 1.519 17 residues pruned to eliminate duplicates Z: 16 31.122 2.292 0.515 0.931 0.933 0.467 CB 1.733 16 residues pruned to eliminate duplicates Z: 30 29.892 2.157 0.727 0.609 0.828 0.759 CB 1.624 30 residues pruned to eliminate duplicates Z: 20 53.983 2.292 1.194 0.953 1.000 0.895 CA 1.694 20 residues pruned to eliminate duplicates Z: 17 35.746 2.117 0.988 0.941 0.938 0.562 CB 1.571 17 residues pruned to eliminate duplicates Z: 28 34.130 2.228 0.668 0.631 0.926 0.704 CB 1.688 28 residues pruned to eliminate duplicates Z: 19 31.512 2.210 0.520 0.915 1.000 0.889 CA 1.564 19 residues pruned to eliminate duplicates Z: 53 51.682 2.173 0.856 0.719 0.962 0.788 CB 1.516 53 residues pruned to eliminate duplicates Z: 19 47.013 2.307 0.957 0.949 1.000 0.333 CB 1.694 19 residues pruned to eliminate duplicates Z: 7 6.577 1.400 0.685 0.496 1.000 0.500 C 1.143 7 residues pruned to eliminate duplicates Z: 16 41.346 2.401 0.761 0.939 1.000 0.600 CA 1.754 16 residues pruned to eliminate duplicates Z: 19 43.985 2.252 0.937 0.932 1.000 0.444 CB 1.660 19 residues pruned to eliminate duplicates Z: 18 33.526 2.065 1.045 0.925 0.941 0.588 CB 1.436 18 residues pruned to eliminate duplicates Z: 6 5.663 2.028 -0.111 0.702 0.800 0.400 CA 1.461 6 residues pruned to eliminate duplicates Z: 18 39.009 2.244 0.773 0.918 1.000 0.647 CB 1.677 18 residues pruned to eliminate duplicates Z: 57 40.987 2.197 0.648 0.570 0.911 0.661 CB 1.552 57 residues pruned to eliminate duplicates Z: 21 29.857 2.090 0.733 0.837 0.950 0.900 CA 1.452 21 residues pruned to eliminate duplicates Z: 6 7.269 1.957 0.194 0.698 0.800 0.800 CA 1.452 6 residues pruned to eliminate duplicates Z: 64 55.161 2.152 1.053 0.680 0.905 0.444 CB 1.473 64 residues pruned to eliminate duplicates Z: 112 61.118 2.168 0.742 0.610 0.910 0.649 CB 1.521 31 residues pruned to eliminate duplicates Z: 9 12.546 1.711 0.983 0.714 1.000 0.625 CB 1.077 Z: 35 32.218 2.108 0.769 0.590 0.971 0.676 CB 1.401 35 residues pruned to eliminate duplicates Z: 10 3.531 1.661 -0.117 0.274 0.778 0.556 C 1.334 Z: 25 30.407 2.187 0.870 0.565 0.958 0.708 CB 1.487 25 residues pruned to eliminate duplicates Z: 10 5.984 1.723 0.493 0.502 1.000 0.444 CB 0.774 10 residues pruned to eliminate duplicates Z: 20 39.709 2.230 0.751 0.926 1.000 0.842 CA 1.636 20 residues pruned to eliminate duplicates Z: 14 3.471 1.502 0.169 0.197 0.692 0.308 CB 1.137 10 residues pruned to eliminate duplicates Z: 9 4.449 1.804 -0.255 0.289 1.000 0.375 CB 1.484 9 residues pruned to eliminate duplicates Z: 9 4.112 1.648 0.089 0.414 0.750 0.625 C 1.182 10 residues pruned to eliminate duplicates Z: 23 24.624 2.096 0.784 0.517 0.909 0.636 CB 1.519 23 residues pruned to eliminate duplicates Z: 20 25.991 2.052 0.429 0.807 0.947 0.789 CB 1.642 20 residues pruned to eliminate duplicates Z: 22 36.312 2.073 0.769 0.917 1.000 0.714 CA 1.525 22 residues pruned to eliminate duplicates Z: 16 37.893 2.326 0.799 0.949 1.000 0.933 CB 1.613 16 residues pruned to eliminate duplicates Z: 14 8.114 1.841 0.224 0.446 0.846 0.462 CB 1.247 14 residues pruned to eliminate duplicates Z: 6 2.968 1.625 0.079 0.298 0.800 0.600 CB 1.186 3 residues pruned to eliminate duplicates Z: 52 52.316 2.168 0.808 0.740 0.980 0.549 CB 1.537 52 residues pruned to eliminate duplicates Z: 61 48.381 2.142 0.803 0.679 0.950 0.633 CB 1.443 31 residues pruned to eliminate duplicates Z: 9 4.080 1.708 -0.385 0.585 1.000 0.625 CB 1.266 9 residues pruned to eliminate duplicates Z: 17 22.243 1.987 0.479 0.911 0.938 0.875 CB 1.431 17 residues pruned to eliminate duplicates Z: 17 24.939 2.074 0.842 0.912 0.812 0.688 CB 1.422 17 residues pruned to eliminate duplicates Z: 18 22.940 2.141 0.430 0.874 0.941 0.882 CA 1.405 18 residues pruned to eliminate duplicates Z: 53 55.239 2.179 0.902 0.734 0.981 0.635 CB 1.527 53 residues pruned to eliminate duplicates Z: 10 26.332 2.169 0.911 0.891 1.000 0.889 CA 1.523 10 residues pruned to eliminate duplicates Z: 8 5.837 1.825 0.014 0.620 0.714 0.714 C 1.491 8 residues pruned to eliminate duplicates Z: 19 23.549 1.915 0.434 0.956 1.000 0.944 CB 1.389 19 residues pruned to eliminate duplicates Z: 14 27.760 2.150 0.931 0.632 0.923 0.692 CA 1.775 14 residues pruned to eliminate duplicates Z: 17 12.461 1.901 0.678 0.515 0.750 0.625 CB 1.283 17 residues pruned to eliminate duplicates Z: 8 9.974 1.986 0.946 0.909 1.000 1.000 CB 0.692 8 residues pruned to eliminate duplicates Z: 12 4.868 1.696 0.036 0.347 0.727 0.364 CB 1.356 22 residues pruned to eliminate duplicates Z: 84 55.617 2.150 0.864 0.628 0.964 0.627 CB 1.400 84 residues pruned to eliminate duplicates Z: 10 12.424 1.925 0.700 0.455 0.889 0.667 CB 1.491 10 residues pruned to eliminate duplicates Z: 16 18.607 2.038 0.687 0.525 0.933 0.533 CB 1.461 16 residues pruned to eliminate duplicates Z: 54 55.737 2.191 0.930 0.712 0.962 0.604 CB 1.552 54 residues pruned to eliminate duplicates Z: 18 36.629 2.056 1.112 0.952 1.000 0.588 CB 1.409 18 residues pruned to eliminate duplicates Z: 12 17.691 2.002 0.429 0.852 1.000 0.818 CA 1.379 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.839 1.416 0.641 0.367 0.800 0.200 CB 1.065 6 residues pruned to eliminate duplicates Z: 19 29.444 2.245 0.990 0.578 0.944 0.833 CB 1.525 19 residues pruned to eliminate duplicates Z: 77 63.649 2.192 0.990 0.676 0.947 0.645 CB 1.502 77 residues pruned to eliminate duplicates Z: 22 22.909 2.140 0.748 0.528 0.952 0.619 CB 1.365 22 residues pruned to eliminate duplicates Z: 76 64.443 2.203 0.958 0.676 0.973 0.613 CB 1.507 76 residues pruned to eliminate duplicates Z: 18 17.773 1.959 0.763 0.456 0.882 0.412 CB 1.480 18 residues pruned to eliminate duplicates Z: 34 28.208 2.169 0.685 0.440 0.879 0.576 CB 1.627 34 residues pruned to eliminate duplicates Z: 21 28.750 2.188 0.693 0.554 1.000 0.700 CB 1.646 21 residues pruned to eliminate duplicates Z: 14 31.907 2.216 1.040 0.621 1.000 0.769 CB 1.746 14 residues pruned to eliminate duplicates Z: 17 14.923 1.941 0.978 0.456 0.750 0.375 CA 1.355 17 residues pruned to eliminate duplicates Z: 17 21.160 1.963 0.928 0.488 0.938 0.438 CB 1.509 17 residues pruned to eliminate duplicates Z: 77 54.986 2.170 0.842 0.631 0.934 0.553 CB 1.494 77 residues pruned to eliminate duplicates Z: 17 23.027 2.003 0.912 0.534 0.938 0.500 CB 1.551 17 residues pruned to eliminate duplicates Z: 28 26.174 2.178 0.638 0.469 0.963 0.667 CB 1.512 28 residues pruned to eliminate duplicates Z: 24 22.054 2.019 0.809 0.490 0.957 0.565 CB 1.330 24 residues pruned to eliminate duplicates Z: 57 43.520 2.213 0.645 0.576 0.911 0.607 CB 1.631 57 residues pruned to eliminate duplicates Z: 24 22.427 2.039 0.843 0.497 0.957 0.652 CB 1.305 24 residues pruned to eliminate duplicates Z: 38 28.740 2.106 0.882 0.508 0.892 0.649 CB 1.325 38 residues pruned to eliminate duplicates Z: 24 24.438 2.054 0.943 0.503 0.957 0.522 CB 1.330 24 residues pruned to eliminate duplicates Z: 37 28.922 2.138 0.647 0.490 0.944 0.611 CB 1.464 37 residues pruned to eliminate duplicates Z: 57 44.191 2.243 0.678 0.584 0.911 0.714 CB 1.589 57 residues pruned to eliminate duplicates Z: 62 42.505 2.217 0.596 0.560 0.918 0.639 CB 1.581 62 residues pruned to eliminate duplicates Z: 85 52.255 2.176 0.722 0.619 0.905 0.679 CB 1.503 85 residues pruned to eliminate duplicates Z: 56 44.342 2.209 0.727 0.552 0.927 0.636 CB 1.607 56 residues pruned to eliminate duplicates Z: 24 24.522 2.042 0.938 0.505 1.000 0.565 CB 1.285 24 residues pruned to eliminate duplicates Z: 38 34.082 2.209 0.776 0.494 0.946 0.649 CB 1.519 38 residues pruned to eliminate duplicates Z: 30 37.436 2.247 0.641 0.659 0.931 0.690 CB 1.747 30 residues pruned to eliminate duplicates Z: 51 45.662 2.234 0.811 0.589 0.900 0.700 CB 1.629 51 residues pruned to eliminate duplicates Z: 112 75.281 2.219 0.913 0.636 0.964 0.640 CB 1.538 112 residues pruned to eliminate duplicates Z: 56 46.103 2.237 0.735 0.555 0.964 0.691 CB 1.575 56 residues pruned to eliminate duplicates Z: 29 37.234 2.281 0.786 0.632 0.893 0.714 CA 1.710 29 residues pruned to eliminate duplicates Z: 62 44.603 2.198 0.761 0.551 0.902 0.656 CB 1.557 62 residues pruned to eliminate duplicates Z: 113 71.628 2.217 0.839 0.641 0.929 0.589 CB 1.567 113 residues pruned to eliminate duplicates Z: 30 33.168 2.249 0.780 0.607 0.828 0.621 CA 1.680 30 residues pruned to eliminate duplicates Z: 111 68.614 2.206 0.797 0.629 0.945 0.727 CB 1.546 53 residues pruned to eliminate duplicates Z: 20 29.516 2.264 0.642 0.785 0.895 0.789 CA 1.584 20 residues pruned to eliminate duplicates Z: 61 50.851 2.234 0.832 0.568 0.950 0.733 CB 1.581 61 residues pruned to eliminate duplicates Z: 111 72.989 2.220 0.812 0.645 0.945 0.700 CB 1.597 110 residues pruned to eliminate duplicates Z: 19 31.296 2.226 0.522 0.922 0.944 0.944 CA 1.622 19 residues pruned to eliminate duplicates Z: 64 48.682 2.201 0.866 0.565 0.921 0.730 CB 1.523 64 residues pruned to eliminate duplicates Z: 57 44.957 2.211 0.790 0.555 0.911 0.714 CB 1.580 57 residues pruned to eliminate duplicates Z: 81 59.362 2.194 0.816 0.682 0.900 0.688 CB 1.566 81 residues pruned to eliminate duplicates Z: 47 43.572 2.233 0.736 0.609 0.913 0.804 CB 1.638 47 residues pruned to eliminate duplicates Z: 29 36.931 2.237 0.802 0.617 0.893 0.536 CB 1.736 29 residues pruned to eliminate duplicates Z: 54 39.717 2.214 0.768 0.551 0.868 0.736 CB 1.527 54 residues pruned to eliminate duplicates Z: 55 51.096 2.246 0.873 0.589 0.944 0.685 CB 1.608 55 residues pruned to eliminate duplicates Z: 79 64.080 2.202 0.871 0.691 0.923 0.679 CB 1.601 79 residues pruned to eliminate duplicates Z: 31 33.676 2.219 0.767 0.606 0.833 0.667 CB 1.701 31 residues pruned to eliminate duplicates Z: 50 48.451 2.268 0.846 0.572 0.918 0.612 CB 1.680 50 residues pruned to eliminate duplicates Z: 30 37.291 2.244 0.868 0.636 0.862 0.448 CB 1.686 30 residues pruned to eliminate duplicates Z: 88 62.273 2.206 0.828 0.664 0.908 0.586 CB 1.565 88 residues pruned to eliminate duplicates Z: 80 67.988 2.216 0.913 0.672 0.949 0.633 CB 1.622 29 residues pruned to eliminate duplicates Z: 17 36.003 2.281 0.958 0.843 0.938 0.562 CA 1.601 17 residues pruned to eliminate duplicates Z: 53 45.368 2.142 0.812 0.686 0.904 0.596 CB 1.512 53 residues pruned to eliminate duplicates Z: 61 47.509 2.119 0.814 0.690 0.933 0.617 CB 1.437 61 residues pruned to eliminate duplicates Z: 55 48.749 2.131 0.770 0.706 0.963 0.741 CB 1.515 55 residues pruned to eliminate duplicates Z: 61 46.231 2.125 0.777 0.669 0.917 0.650 CB 1.475 61 residues pruned to eliminate duplicates Z: 55 50.695 2.190 0.773 0.710 0.963 0.667 CB 1.525 55 residues pruned to eliminate duplicates Z: 55 53.030 2.158 0.872 0.705 0.981 0.778 CB 1.511 55 residues pruned to eliminate duplicates Z: 22 43.704 2.314 0.796 0.854 1.000 0.857 CB 1.694 22 residues pruned to eliminate duplicates Z: 55 51.424 2.174 0.870 0.705 0.944 0.630 CB 1.512 55 residues pruned to eliminate duplicates Z: 53 52.508 2.187 0.813 0.731 0.962 0.712 CB 1.551 53 residues pruned to eliminate duplicates Z: 53 50.604 2.183 0.790 0.731 0.923 0.577 CB 1.580 53 residues pruned to eliminate duplicates Z: 60 52.163 2.197 0.753 0.695 0.949 0.712 CB 1.554 60 residues pruned to eliminate duplicates Z: 57 48.582 2.137 0.881 0.670 0.929 0.625 CB 1.486 57 residues pruned to eliminate duplicates Z: 54 49.713 2.155 0.816 0.726 0.943 0.642 CB 1.509 54 residues pruned to eliminate duplicates Z: 56 52.088 2.165 0.869 0.714 0.982 0.655 CB 1.456 56 residues pruned to eliminate duplicates Z: 54 52.831 2.194 0.873 0.713 0.962 0.660 CB 1.513 54 residues pruned to eliminate duplicates Z: 61 55.307 2.169 0.895 0.692 0.950 0.683 CB 1.534 54 residues pruned to eliminate duplicates Z: 20 50.597 2.302 0.966 0.955 1.000 0.789 CB 1.763 20 residues pruned to eliminate duplicates Z: 33 39.135 2.078 1.032 0.708 0.906 0.469 CB 1.496 33 residues pruned to eliminate duplicates Z: 75 66.055 2.229 0.946 0.681 0.973 0.649 CB 1.541 75 residues pruned to eliminate duplicates Z: 53 53.315 2.167 0.856 0.751 0.981 0.596 CB 1.498 53 residues pruned to eliminate duplicates Z: 55 49.904 2.172 0.855 0.680 0.944 0.537 CB 1.512 55 residues pruned to eliminate duplicates Z: 28 47.976 2.257 0.927 0.812 1.000 0.481 CB 1.618 28 residues pruned to eliminate duplicates Z: 51 48.214 2.166 0.782 0.721 0.940 0.640 CB 1.539 51 residues pruned to eliminate duplicates Z: 53 53.224 2.194 0.885 0.740 0.942 0.538 CB 1.528 53 residues pruned to eliminate duplicates Z: 61 48.397 2.122 0.831 0.672 0.950 0.600 CB 1.444 61 residues pruned to eliminate duplicates Z: 30 41.756 2.196 0.858 0.741 1.000 0.448 CB 1.531 30 residues pruned to eliminate duplicates Z: 62 54.649 2.160 0.881 0.691 0.951 0.623 CB 1.521 62 residues pruned to eliminate duplicates Z: 60 58.829 2.196 0.906 0.723 1.000 0.678 CB 1.496 60 residues pruned to eliminate duplicates Z: 54 54.494 2.184 0.930 0.705 0.981 0.660 CB 1.503 54 residues pruned to eliminate duplicates Z: 60 53.500 2.157 0.871 0.701 0.949 0.593 CB 1.513 60 residues pruned to eliminate duplicates Z: 75 59.000 2.217 0.812 0.648 0.959 0.622 CB 1.550 59 residues pruned to eliminate duplicates Z: 20 27.331 2.039 0.666 0.794 1.000 0.789 CB 1.426 20 residues pruned to eliminate duplicates Z: 53 54.284 2.197 0.881 0.727 0.962 0.673 CB 1.543 53 residues pruned to eliminate duplicates Z: 61 62.976 2.205 1.046 0.730 0.967 0.750 CB 1.516 61 residues pruned to eliminate duplicates Z: 54 52.556 2.150 0.889 0.718 0.962 0.642 CB 1.517 54 residues pruned to eliminate duplicates Z: 61 56.197 2.176 1.032 0.688 0.933 0.583 CB 1.480 61 residues pruned to eliminate duplicates Z: 54 52.368 2.179 0.915 0.709 0.962 0.547 CB 1.483 54 residues pruned to eliminate duplicates Z: 60 59.567 2.181 0.988 0.690 0.983 0.508 CB 1.529 60 residues pruned to eliminate duplicates Z: 54 52.818 2.175 0.870 0.703 0.981 0.585 CB 1.511 54 residues pruned to eliminate duplicates Z: 62 54.036 2.179 0.909 0.683 0.918 0.492 CB 1.532 62 residues pruned to eliminate duplicates Z: 61 55.962 2.158 1.029 0.692 0.933 0.550 CB 1.483 61 residues pruned to eliminate duplicates Z: 61 58.357 2.180 1.036 0.695 0.967 0.533 CB 1.469 61 residues pruned to eliminate duplicates Z: 76 60.452 2.167 0.964 0.635 0.947 0.427 CB 1.526 76 residues pruned to eliminate duplicates Z: 40 27.897 1.935 0.904 0.507 0.897 0.359 CB 1.342 40 residues pruned to eliminate duplicates Z: 60 58.613 2.191 1.002 0.697 0.966 0.475 CB 1.504 60 residues pruned to eliminate duplicates Z: 57 50.441 2.116 1.010 0.629 0.946 0.429 CB 1.484 57 residues pruned to eliminate duplicates Z: 53 51.276 2.120 0.957 0.706 0.962 0.462 CB 1.478 53 residues pruned to eliminate duplicates Z: 60 60.354 2.189 1.030 0.702 0.983 0.508 CB 1.497 60 residues pruned to eliminate duplicates Z: 76 65.764 2.207 1.026 0.667 0.973 0.587 CB 1.495 76 residues pruned to eliminate duplicates Z: 60 63.031 2.191 1.101 0.720 0.966 0.559 CB 1.513 60 residues pruned to eliminate duplicates Z: 60 60.843 2.217 1.002 0.715 0.983 0.610 CB 1.495 60 residues pruned to eliminate duplicates Z: 62 60.878 2.198 1.054 0.706 0.967 0.672 CB 1.480 62 residues pruned to eliminate duplicates Z: 61 60.927 2.206 1.033 0.712 0.967 0.550 CB 1.498 61 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 44.41 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.407, Connect. = 0.674 for dens.mod. cycle 1 = 0.299, Contrast = 0.465, Connect. = 0.703 for dens.mod. cycle 2 = 0.299, Contrast = 0.554, Connect. = 0.736 for dens.mod. cycle 3 = 0.299, Contrast = 0.561, Connect. = 0.737 for dens.mod. cycle 4 = 0.299, Contrast = 0.571, Connect. = 0.739 for dens.mod. cycle 5 = 0.299, Contrast = 0.575, Connect. = 0.740 for dens.mod. cycle 6 = 0.299, Contrast = 0.579, Connect. = 0.741 for dens.mod. cycle 7 = 0.299, Contrast = 0.582, Connect. = 0.743 for dens.mod. cycle 8 = 0.299, Contrast = 0.583, Connect. = 0.743 for dens.mod. cycle 9 = 0.299, Contrast = 0.585, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 702 peaks > 0.5 sigma used to seed fragment search Space for about 148 unique residues taking solvent into account 154 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 41.106 2.187 0.852 0.914 1.000 0.778 CB 1.692 B: 20 33.918 2.162 0.627 0.900 1.000 0.737 CA 1.581 20 residues pruned to eliminate duplicates C: 75 60.164 2.172 0.952 0.641 0.959 0.568 CB 1.508 D: 20 54.464 2.292 1.169 0.953 1.000 0.632 CA 1.730 20 residues pruned to eliminate duplicates E: 19 41.011 2.272 0.777 0.944 0.944 0.667 CA 1.756 20 residues pruned to eliminate duplicates F: 20 32.820 2.158 0.764 0.875 0.947 0.579 CA 1.519 20 residues pruned to eliminate duplicates G: 21 41.030 2.136 0.838 0.892 1.000 0.600 CA 1.678 21 residues pruned to eliminate duplicates H: 18 43.860 2.304 0.817 0.952 1.000 0.824 CA 1.750 18 residues pruned to eliminate duplicates I: 20 48.626 2.283 1.046 0.936 0.947 0.737 CA 1.755 20 residues pruned to eliminate duplicates J: 76 58.960 2.175 0.953 0.668 0.960 0.533 CB 1.429 76 residues pruned to eliminate duplicates K: 17 29.677 2.149 0.630 0.933 1.000 0.938 CB 1.478 17 residues pruned to eliminate duplicates L: 20 49.788 2.277 0.996 0.959 1.000 0.737 CA 1.723 20 residues pruned to eliminate duplicates M: 18 32.656 2.040 0.827 0.945 1.000 0.765 CB 1.471 18 residues pruned to eliminate duplicates N: 20 31.825 2.172 0.574 0.908 1.000 0.947 CA 1.517 18 residues pruned to eliminate duplicates O: 9 19.582 2.149 0.831 0.573 1.000 0.625 CB 1.641 9 residues pruned to eliminate duplicates P: 8 14.864 2.134 0.464 0.910 1.000 1.000 CB 1.275 8 residues pruned to eliminate duplicates Q: 23 41.564 2.240 0.846 0.878 0.955 0.636 CA 1.629 23 residues pruned to eliminate duplicates R: 20 39.333 2.215 0.796 0.917 0.947 0.632 CB 1.689 20 residues pruned to eliminate duplicates S: 21 42.970 2.207 0.918 0.923 1.000 0.900 CA 1.595 21 residues pruned to eliminate duplicates T: 20 48.975 2.285 0.971 0.954 1.000 0.947 CA 1.716 20 residues pruned to eliminate duplicates U: 21 44.763 2.194 0.948 0.941 1.000 0.650 CA 1.625 21 residues pruned to eliminate duplicates V: 18 36.693 2.293 0.682 0.915 1.000 0.765 CA 1.631 18 residues pruned to eliminate duplicates W: 20 45.163 2.286 0.896 0.939 1.000 0.737 CA 1.661 20 residues pruned to eliminate duplicates X: 21 40.598 2.194 1.065 0.880 0.950 0.700 CB 1.528 21 residues pruned to eliminate duplicates Y: 20 35.130 2.165 0.761 0.901 1.000 0.789 CA 1.509 20 residues pruned to eliminate duplicates Z: 18 37.074 2.302 0.652 0.939 1.000 0.941 CA 1.643 20 residues pruned to eliminate duplicates Z: 18 48.119 2.292 1.004 0.951 1.000 0.706 CA 1.752 18 residues pruned to eliminate duplicates Z: 19 27.207 1.911 0.736 0.887 1.000 0.833 CB 1.394 19 residues pruned to eliminate duplicates Z: 17 42.948 2.319 0.899 0.882 1.000 0.188 CB 1.764 17 residues pruned to eliminate duplicates Z: 18 32.046 2.072 0.952 0.946 0.941 0.706 CB 1.412 18 residues pruned to eliminate duplicates Z: 113 70.268 2.207 0.776 0.630 0.955 0.616 CB 1.569 93 residues pruned to eliminate duplicates Z: 19 34.547 2.235 0.696 0.922 0.944 0.833 CA 1.600 19 residues pruned to eliminate duplicates Z: 21 37.732 2.161 0.851 0.942 0.900 0.700 CA 1.626 21 residues pruned to eliminate duplicates Z: 70 48.766 2.121 0.820 0.599 0.928 0.551 CB 1.492 70 residues pruned to eliminate duplicates Z: 21 42.381 2.240 0.861 0.909 1.000 0.750 CB 1.613 21 residues pruned to eliminate duplicates Z: 20 41.506 2.293 0.976 0.934 0.895 0.579 CB 1.638 20 residues pruned to eliminate duplicates Z: 21 19.334 1.998 1.022 0.522 0.850 0.500 CB 1.232 21 residues pruned to eliminate duplicates Z: 17 20.480 2.049 0.397 0.886 0.938 0.812 CB 1.377 17 residues pruned to eliminate duplicates Z: 20 33.847 2.179 0.593 0.947 0.947 0.789 CA 1.632 20 residues pruned to eliminate duplicates Z: 18 22.264 2.047 0.473 0.923 0.941 0.941 CB 1.337 18 residues pruned to eliminate duplicates Z: 17 47.676 2.351 0.962 0.943 1.000 0.812 CA 1.790 19 residues pruned to eliminate duplicates Z: 77 55.037 2.143 0.851 0.661 0.947 0.592 CB 1.447 77 residues pruned to eliminate duplicates Z: 20 35.702 2.145 0.573 0.916 1.000 0.737 CA 1.715 20 residues pruned to eliminate duplicates Z: 21 45.014 2.170 1.043 0.930 1.000 0.750 CA 1.588 21 residues pruned to eliminate duplicates Z: 10 12.342 1.840 1.161 0.468 0.778 0.444 CB 1.374 10 residues pruned to eliminate duplicates Z: 20 36.906 2.249 0.889 0.851 0.947 0.579 CA 1.558 20 residues pruned to eliminate duplicates Z: 18 36.282 2.062 1.028 0.890 1.000 0.471 CB 1.514 18 residues pruned to eliminate duplicates Z: 20 43.226 2.261 0.862 0.934 1.000 0.842 CA 1.643 20 residues pruned to eliminate duplicates Z: 6 7.248 1.851 0.855 0.292 0.800 0.600 N 1.491 6 residues pruned to eliminate duplicates Z: 20 36.311 2.174 0.661 0.925 0.947 0.895 CA 1.709 20 residues pruned to eliminate duplicates Z: 16 45.624 2.271 1.043 0.911 1.000 0.200 CB 1.799 16 residues pruned to eliminate duplicates Z: 7 6.978 1.673 0.138 0.642 1.000 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 21 34.587 2.132 0.625 0.941 1.000 0.900 CA 1.550 21 residues pruned to eliminate duplicates Z: 19 36.720 2.275 0.608 0.933 0.944 0.833 CA 1.748 19 residues pruned to eliminate duplicates Z: 113 75.776 2.202 0.901 0.662 0.964 0.670 CB 1.526 111 residues pruned to eliminate duplicates Z: 88 63.013 2.145 0.912 0.659 0.977 0.621 CB 1.454 88 residues pruned to eliminate duplicates Z: 34 20.848 1.961 0.460 0.499 0.939 0.697 CB 1.351 34 residues pruned to eliminate duplicates Z: 14 41.448 2.341 1.033 0.925 0.923 0.308 CA 1.837 16 residues pruned to eliminate duplicates Z: 15 44.979 2.324 0.986 0.933 1.000 0.286 CA 1.817 14 residues pruned to eliminate duplicates Z: 55 45.833 2.127 0.763 0.695 0.926 0.537 CB 1.503 55 residues pruned to eliminate duplicates Z: 23 41.241 2.216 0.995 0.851 0.955 0.409 CB 1.543 23 residues pruned to eliminate duplicates Z: 17 38.051 2.118 1.069 0.944 1.000 0.500 CB 1.504 17 residues pruned to eliminate duplicates Z: 21 45.111 2.193 1.085 0.926 0.950 0.550 CB 1.629 21 residues pruned to eliminate duplicates Z: 18 34.823 2.086 0.951 0.943 1.000 0.412 CB 1.438 18 residues pruned to eliminate duplicates Z: 60 50.609 2.158 0.735 0.712 0.949 0.797 CB 1.530 60 residues pruned to eliminate duplicates Z: 27 31.158 2.219 0.538 0.638 0.923 0.692 CA 1.706 27 residues pruned to eliminate duplicates Z: 6 5.748 1.771 -0.117 0.740 1.000 1.000 CB 1.325 Z: 17 29.664 2.094 0.879 0.931 0.875 0.312 CB 1.505 17 residues pruned to eliminate duplicates Z: 62 43.578 2.179 0.641 0.571 0.934 0.623 CB 1.559 62 residues pruned to eliminate duplicates Z: 14 19.462 2.079 0.176 0.948 1.000 1.000 CB 1.525 14 residues pruned to eliminate duplicates Z: 18 29.265 2.051 0.882 0.949 0.941 0.412 CB 1.349 18 residues pruned to eliminate duplicates Z: 19 32.328 2.146 0.729 0.869 0.944 0.778 CA 1.589 19 residues pruned to eliminate duplicates Z: 20 37.473 2.216 0.816 0.917 1.000 0.737 CA 1.508 20 residues pruned to eliminate duplicates Z: 17 9.063 1.984 0.221 0.382 0.688 0.250 CB 1.542 23 residues pruned to eliminate duplicates Z: 20 52.042 2.285 1.069 0.956 1.000 0.684 CA 1.735 20 residues pruned to eliminate duplicates Z: 19 49.973 2.321 1.013 0.952 1.000 0.722 CA 1.736 19 residues pruned to eliminate duplicates Z: 89 53.593 2.087 0.873 0.598 0.943 0.614 CB 1.411 89 residues pruned to eliminate duplicates Z: 17 30.117 2.097 0.842 0.938 0.938 0.375 CB 1.446 17 residues pruned to eliminate duplicates Z: 18 15.320 1.852 0.785 0.525 0.882 0.588 CB 1.242 18 residues pruned to eliminate duplicates Z: 29 35.440 2.301 0.578 0.624 0.964 0.679 CA 1.701 29 residues pruned to eliminate duplicates Z: 19 15.971 2.038 0.494 0.438 0.889 0.611 CB 1.483 19 residues pruned to eliminate duplicates Z: 17 30.966 2.073 0.853 0.920 0.938 0.812 CB 1.514 17 residues pruned to eliminate duplicates Z: 17 27.393 2.119 0.496 0.932 1.000 0.688 CB 1.509 17 residues pruned to eliminate duplicates Z: 61 37.902 2.106 0.631 0.552 0.900 0.617 CB 1.505 61 residues pruned to eliminate duplicates Z: 16 34.937 2.160 1.123 0.942 0.933 0.400 CB 1.461 16 residues pruned to eliminate duplicates Z: 8 4.459 1.600 0.077 0.474 0.857 0.429 N 1.172 Z: 12 10.645 1.771 0.886 0.731 0.818 0.727 CB 0.954 Z: 60 48.578 2.152 0.909 0.662 0.898 0.576 CB 1.474 60 residues pruned to eliminate duplicates Z: 8 4.269 1.776 0.410 0.678 0.857 0.571 CB 0.638 8 residues pruned to eliminate duplicates Z: 37 28.831 2.115 0.532 0.566 0.861 0.528 CB 1.616 37 residues pruned to eliminate duplicates Z: 21 32.336 2.086 0.705 0.932 0.950 0.700 CA 1.495 21 residues pruned to eliminate duplicates Z: 19 30.249 2.132 0.610 0.881 0.944 0.556 CA 1.594 19 residues pruned to eliminate duplicates Z: 6 6.463 1.646 0.536 0.637 1.000 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 19 54.068 2.352 1.199 0.943 1.000 0.500 CB 1.707 19 residues pruned to eliminate duplicates Z: 76 59.011 2.179 0.794 0.681 0.973 0.653 CB 1.516 76 residues pruned to eliminate duplicates Z: 10 9.177 1.846 0.726 0.357 0.778 0.556 C 1.440 10 residues pruned to eliminate duplicates Z: 9 12.582 1.832 0.702 0.759 1.000 0.875 CA 1.133 9 residues pruned to eliminate duplicates Z: 10 9.686 1.883 0.791 0.471 0.778 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 3.943 1.768 -0.177 0.296 0.875 0.375 CB 1.375 5 residues pruned to eliminate duplicates Z: 8 15.220 1.772 0.777 0.721 1.000 0.857 CB 1.496 8 residues pruned to eliminate duplicates Z: 35 30.801 2.167 0.849 0.489 0.941 0.618 CB 1.416 35 residues pruned to eliminate duplicates 6 1.923 1.421 0.092 0.546 1.000 0.600 CB 0.530 ? Z: 49 36.293 2.106 0.686 0.560 0.875 0.667 CB 1.590 49 residues pruned to eliminate duplicates Z: 6 5.050 1.882 0.054 0.483 0.800 0.600 N 1.449 Z: 84 61.141 2.150 0.971 0.669 0.952 0.651 CB 1.423 84 residues pruned to eliminate duplicates Z: 19 8.084 1.585 0.620 0.427 0.722 0.556 CB 1.108 19 residues pruned to eliminate duplicates Z: 11 5.705 1.827 0.426 0.506 0.700 0.400 CB 0.983 11 residues pruned to eliminate duplicates Z: 77 54.110 2.138 0.860 0.646 0.934 0.618 CB 1.457 77 residues pruned to eliminate duplicates Z: 7 3.471 1.544 -0.334 0.751 1.000 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 8 16.013 2.123 0.579 0.904 1.000 0.857 CB 1.286 8 residues pruned to eliminate duplicates Z: 8 6.347 1.815 0.149 0.345 1.000 0.429 CA 1.361 8 residues pruned to eliminate duplicates Z: 18 39.534 2.184 0.939 0.885 1.000 0.235 CA 1.635 18 residues pruned to eliminate duplicates Z: 45 52.057 2.227 0.856 0.747 0.955 0.705 CB 1.596 45 residues pruned to eliminate duplicates Z: 50 51.422 2.192 0.856 0.754 0.959 0.653 CB 1.501 50 residues pruned to eliminate duplicates Z: 53 47.572 2.147 0.739 0.722 0.942 0.808 CB 1.534 53 residues pruned to eliminate duplicates 7 1.875 1.656 0.062 0.245 0.667 0.167 CB 0.876 ? Z: 16 22.547 1.973 0.869 0.493 1.000 0.600 CB 1.590 16 residues pruned to eliminate duplicates Z: 24 22.652 1.998 0.832 0.580 0.826 0.261 CB 1.446 24 residues pruned to eliminate duplicates Z: 16 39.228 2.291 1.095 0.905 0.933 0.600 CB 1.609 16 residues pruned to eliminate duplicates Z: 30 42.634 2.160 0.890 0.748 1.000 0.862 CB 1.554 30 residues pruned to eliminate duplicates Z: 14 23.201 2.016 0.833 0.920 0.923 0.308 CB 1.328 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 18.073 1.975 0.924 0.410 0.933 0.467 CB 1.446 16 residues pruned to eliminate duplicates Z: 35 21.894 1.989 0.594 0.411 0.912 0.471 CB 1.426 35 residues pruned to eliminate duplicates Z: 18 17.339 1.930 0.827 0.456 0.941 0.529 CB 1.325 18 residues pruned to eliminate duplicates Z: 14 25.553 2.172 0.836 0.574 1.000 0.769 CB 1.655 14 residues pruned to eliminate duplicates Z: 17 21.489 2.018 0.873 0.481 0.938 0.562 CB 1.546 17 residues pruned to eliminate duplicates Z: 24 22.171 2.039 0.906 0.517 0.913 0.696 CB 1.281 24 residues pruned to eliminate duplicates Z: 26 28.813 2.069 0.942 0.592 0.960 0.640 CB 1.368 26 residues pruned to eliminate duplicates Z: 15 23.396 2.144 0.841 0.553 0.929 0.643 CB 1.620 15 residues pruned to eliminate duplicates Z: 24 25.732 2.060 0.934 0.519 1.000 0.609 CB 1.322 24 residues pruned to eliminate duplicates Z: 22 26.986 2.148 0.913 0.554 1.000 0.714 CB 1.359 22 residues pruned to eliminate duplicates Z: 24 20.073 2.043 0.790 0.485 0.913 0.609 CB 1.273 24 residues pruned to eliminate duplicates Z: 60 41.631 2.210 0.583 0.558 0.915 0.695 CB 1.600 60 residues pruned to eliminate duplicates Z: 29 29.361 2.197 0.614 0.509 0.929 0.536 CB 1.671 29 residues pruned to eliminate duplicates Z: 113 69.804 2.188 0.787 0.647 0.938 0.571 CB 1.569 113 residues pruned to eliminate duplicates Z: 11 10.044 1.997 0.432 0.472 0.800 0.600 CA 1.428 11 residues pruned to eliminate duplicates Z: 38 26.334 2.085 0.702 0.457 0.919 0.622 CB 1.387 38 residues pruned to eliminate duplicates Z: 51 40.278 2.210 0.585 0.563 0.920 0.700 CB 1.663 51 residues pruned to eliminate duplicates Z: 62 40.107 2.196 0.616 0.541 0.885 0.656 CB 1.570 62 residues pruned to eliminate duplicates Z: 24 18.939 2.025 0.775 0.465 0.913 0.696 CB 1.246 24 residues pruned to eliminate duplicates Z: 87 59.011 2.170 0.891 0.636 0.953 0.430 CB 1.432 87 residues pruned to eliminate duplicates Z: 38 31.220 2.164 0.666 0.523 0.973 0.595 CB 1.430 38 residues pruned to eliminate duplicates Z: 79 59.479 2.224 0.759 0.687 0.910 0.744 CB 1.594 29 residues pruned to eliminate duplicates Z: 6 6.709 2.012 0.453 0.568 0.600 0.200 CA 1.602 6 residues pruned to eliminate duplicates Z: 31 31.581 2.278 0.626 0.602 0.833 0.667 CA 1.695 31 residues pruned to eliminate duplicates Z: 29 30.080 2.241 0.766 0.579 0.857 0.643 CA 1.553 29 residues pruned to eliminate duplicates Z: 29 29.849 2.259 0.756 0.588 0.786 0.679 CA 1.664 29 residues pruned to eliminate duplicates Z: 30 33.350 2.168 0.831 0.583 0.862 0.690 CA 1.670 30 residues pruned to eliminate duplicates Z: 111 65.538 2.202 0.759 0.617 0.927 0.618 CB 1.558 111 residues pruned to eliminate duplicates Z: 113 67.362 2.169 0.774 0.641 0.938 0.732 CB 1.546 110 residues pruned to eliminate duplicates Z: 21 31.565 2.160 0.714 0.803 0.900 0.800 CA 1.626 21 residues pruned to eliminate duplicates Z: 61 52.299 2.214 0.868 0.581 0.967 0.683 CB 1.562 61 residues pruned to eliminate duplicates Z: 63 45.118 2.158 0.703 0.578 0.903 0.677 CB 1.602 63 residues pruned to eliminate duplicates Z: 17 35.041 2.369 0.763 0.892 0.938 0.875 CA 1.607 17 residues pruned to eliminate duplicates Z: 19 35.878 2.273 0.715 0.855 0.944 0.889 CA 1.696 19 residues pruned to eliminate duplicates Z: 113 68.518 2.202 0.829 0.616 0.920 0.580 CB 1.567 113 residues pruned to eliminate duplicates Z: 30 42.727 2.266 0.796 0.678 0.966 0.655 CA 1.715 30 residues pruned to eliminate duplicates Z: 37 32.699 2.181 0.626 0.505 0.889 0.500 CA 1.720 37 residues pruned to eliminate duplicates Z: 100 64.377 2.191 0.764 0.633 0.939 0.657 CB 1.572 100 residues pruned to eliminate duplicates Z: 109 67.347 2.211 0.740 0.636 0.954 0.750 CB 1.554 109 residues pruned to eliminate duplicates Z: 19 39.409 2.289 0.635 0.929 1.000 0.889 CA 1.737 19 residues pruned to eliminate duplicates Z: 57 43.979 2.225 0.768 0.556 0.911 0.661 CB 1.554 57 residues pruned to eliminate duplicates Z: 60 50.234 2.230 0.855 0.573 0.949 0.644 CB 1.553 60 residues pruned to eliminate duplicates Z: 62 42.890 2.174 0.804 0.555 0.902 0.656 CB 1.473 62 residues pruned to eliminate duplicates Z: 31 41.206 2.215 0.876 0.652 0.967 0.500 CB 1.626 31 residues pruned to eliminate duplicates Z: 28 39.530 2.294 0.881 0.631 0.889 0.481 CB 1.754 28 residues pruned to eliminate duplicates Z: 74 57.957 2.163 0.830 0.702 0.932 0.616 CB 1.530 74 residues pruned to eliminate duplicates Z: 112 71.539 2.189 0.847 0.624 0.955 0.667 CB 1.565 113 residues pruned to eliminate duplicates Z: 7 4.959 1.568 0.493 0.379 0.833 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 53 46.001 2.137 0.633 0.697 0.962 0.788 CB 1.588 53 residues pruned to eliminate duplicates Z: 76 61.227 2.203 0.888 0.649 0.973 0.693 CB 1.520 53 residues pruned to eliminate duplicates Z: 23 44.235 2.263 1.081 0.825 0.955 0.682 CB 1.583 23 residues pruned to eliminate duplicates Z: 54 50.404 2.161 0.855 0.709 0.943 0.698 CB 1.514 54 residues pruned to eliminate duplicates Z: 54 45.592 2.139 0.673 0.705 0.962 0.604 CB 1.510 54 residues pruned to eliminate duplicates Z: 54 51.382 2.124 0.840 0.737 0.962 0.679 CB 1.517 54 residues pruned to eliminate duplicates Z: 52 51.829 2.195 0.798 0.749 0.961 0.686 CB 1.533 52 residues pruned to eliminate duplicates Z: 90 56.434 2.149 0.770 0.602 0.944 0.618 CB 1.512 77 residues pruned to eliminate duplicates Z: 20 48.579 2.296 0.957 0.958 1.000 0.789 CA 1.701 20 residues pruned to eliminate duplicates Z: 61 53.055 2.149 0.797 0.692 0.967 0.717 CB 1.539 61 residues pruned to eliminate duplicates Z: 78 55.368 2.135 0.794 0.639 0.961 0.662 CB 1.505 78 residues pruned to eliminate duplicates Z: 72 54.281 2.159 0.868 0.651 0.915 0.592 CB 1.515 72 residues pruned to eliminate duplicates Z: 63 51.964 2.139 0.833 0.666 0.952 0.645 CB 1.517 63 residues pruned to eliminate duplicates Z: 54 50.032 2.142 0.867 0.723 0.943 0.642 CB 1.489 54 residues pruned to eliminate duplicates Z: 59 54.057 2.201 0.864 0.700 0.948 0.569 CB 1.521 59 residues pruned to eliminate duplicates Z: 112 62.979 2.174 0.700 0.633 0.919 0.613 CB 1.554 87 residues pruned to eliminate duplicates Z: 20 50.236 2.300 1.014 0.954 1.000 0.737 CA 1.711 20 residues pruned to eliminate duplicates Z: 52 53.789 2.144 0.862 0.733 0.980 0.647 CB 1.560 52 residues pruned to eliminate duplicates Z: 52 56.622 2.182 0.936 0.748 0.980 0.647 CB 1.534 52 residues pruned to eliminate duplicates Z: 75 64.148 2.203 0.927 0.676 0.973 0.703 CB 1.535 75 residues pruned to eliminate duplicates Z: 62 53.401 2.178 0.812 0.671 0.984 0.590 CB 1.504 62 residues pruned to eliminate duplicates Z: 31 42.383 2.143 0.922 0.725 1.000 0.533 CB 1.534 31 residues pruned to eliminate duplicates Z: 76 58.778 2.177 0.939 0.657 0.920 0.613 CB 1.511 76 residues pruned to eliminate duplicates Z: 59 52.497 2.180 0.878 0.712 0.931 0.569 CB 1.492 59 residues pruned to eliminate duplicates Z: 25 28.269 2.096 0.539 0.713 0.958 0.583 CB 1.539 25 residues pruned to eliminate duplicates Z: 54 54.113 2.185 0.845 0.710 1.000 0.642 CB 1.523 54 residues pruned to eliminate duplicates Z: 77 61.037 2.176 0.950 0.656 0.961 0.645 CB 1.487 77 residues pruned to eliminate duplicates Z: 25 22.610 2.070 0.605 0.691 0.792 0.583 CB 1.473 25 residues pruned to eliminate duplicates Z: 94 56.083 2.168 0.744 0.612 0.925 0.516 CB 1.496 94 residues pruned to eliminate duplicates Z: 76 59.122 2.180 0.889 0.660 0.933 0.600 CB 1.532 76 residues pruned to eliminate duplicates Z: 25 28.895 2.109 0.628 0.693 1.000 0.667 CB 1.440 25 residues pruned to eliminate duplicates Z: 87 58.013 2.165 0.772 0.634 0.942 0.674 CB 1.526 87 residues pruned to eliminate duplicates Z: 59 54.255 2.174 0.964 0.709 0.931 0.500 CB 1.483 59 residues pruned to eliminate duplicates Z: 60 60.270 2.165 1.090 0.710 1.000 0.559 CB 1.433 60 residues pruned to eliminate duplicates Z: 46 37.885 2.125 0.868 0.584 0.933 0.578 CB 1.406 46 residues pruned to eliminate duplicates Z: 55 52.978 2.153 0.885 0.707 1.000 0.611 CB 1.472 55 residues pruned to eliminate duplicates Z: 61 51.117 2.144 0.923 0.667 0.950 0.550 CB 1.443 61 residues pruned to eliminate duplicates Z: 77 62.234 2.157 0.955 0.670 0.961 0.553 CB 1.507 77 residues pruned to eliminate duplicates Z: 61 51.947 2.168 0.925 0.674 0.933 0.550 CB 1.467 61 residues pruned to eliminate duplicates Z: 53 53.761 2.140 0.981 0.731 0.962 0.481 CB 1.485 53 residues pruned to eliminate duplicates Z: 25 31.062 2.057 1.054 0.750 0.917 0.458 CB 1.310 25 residues pruned to eliminate duplicates Z: 12 16.902 1.970 0.591 0.743 0.818 0.636 CB 1.598 12 residues pruned to eliminate duplicates Z: 53 54.960 2.186 0.967 0.726 0.962 0.500 CB 1.504 53 residues pruned to eliminate duplicates Z: 59 56.857 2.183 0.988 0.716 0.931 0.517 CB 1.519 59 residues pruned to eliminate duplicates Z: 70 49.317 2.131 0.968 0.630 0.884 0.565 CB 1.418 70 residues pruned to eliminate duplicates Z: 20 25.099 1.988 1.068 0.673 0.895 0.526 CB 1.335 20 residues pruned to eliminate duplicates Z: 60 53.290 2.148 1.020 0.697 0.932 0.492 CB 1.433 60 residues pruned to eliminate duplicates Z: 64 54.017 2.139 0.959 0.681 0.952 0.444 CB 1.444 64 residues pruned to eliminate duplicates Z: 8 12.173 2.034 0.574 0.496 0.857 0.571 CB 1.684 8 residues pruned to eliminate duplicates Z: 41 33.909 2.074 0.897 0.608 0.925 0.500 CB 1.330 41 residues pruned to eliminate duplicates Z: 28 37.294 2.125 0.971 0.715 0.963 0.593 CB 1.465 28 residues pruned to eliminate duplicates Z: 11 15.020 2.024 0.728 0.559 0.900 0.700 CB 1.425 11 residues pruned to eliminate duplicates Z: 13 10.933 1.904 0.739 0.526 0.833 0.583 CB 1.115 13 residues pruned to eliminate duplicates Z: 89 55.941 2.151 0.831 0.617 0.898 0.614 CB 1.510 89 residues pruned to eliminate duplicates Z: 12 10.554 1.905 0.393 0.492 0.909 0.636 CA 1.329 12 residues pruned to eliminate duplicates Z: 60 47.013 2.195 0.635 0.593 0.966 0.644 CB 1.614 61 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 45.93 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.299, Contrast = 0.412, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.469, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.582, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.744 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.18 - 3.30 - 2.87 - 2.60 - 2.41 - 2.27 - 2.15 - 2.06 - 1.97 - 1.90 0.661 0.715 0.658 0.665 0.669 0.658 0.663 0.661 0.619 0.584 0.799 0.860 0.821 0.819 0.820 0.820 0.820 0.829 0.799 0.753 N 1110 1110 1130 1115 1123 1080 1150 1065 1245 966 Estimated mean FOM = 0.656 Pseudo-free CC = 68.20 % Best trace (cycle 1 with CC 48.19%) was saved as ./2aj6-1.9-parrot-noncs/2aj6-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.1 - FFTs and peak-searches 2.4 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 282.5 - Tripeptide search 3809.1 - Chain tracing 0.0 - NCS analysis 2.2 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:27:53 Total time: 4097.64 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 68.58 Used memory is bytes: 1271712