++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:29:18 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: ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.ins Phases from ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.phi Native data from ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.hkl Listing output to ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.lst Phases output to ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.phs Poly-Ala trace output to ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 11460 Reflections read from file ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.phi 11460 Reflections read from file ./2hsb-1.9-parrot-hancs/2hsb-1.9-parrot-hancs.hkl 11460 Unique data, highest resolution = 1.950 Angstroms Anisotropic scaling: intensities multiplied by 0.000088h^2 +0.000088k^2 -0.000054l^2 +0.000000kl +0.000000hl +0.000000hk 5 Reflections with d > 2.150 and 0 in range 2.150 > d > 1.950 added Density sharpening factor set to 0.82 Fourier grid = 128 x 128 x 16 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.744 = 0.300, Contrast = 0.468, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.665, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.713, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.715, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.715, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 493 peaks > 0.5 sigma used to seed fragment search Space for about 162 unique residues taking solvent into account 120 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 43.151 2.203 0.978 0.943 0.955 0.500 CB 1.533 B: 24 47.474 2.134 0.998 0.932 1.000 0.652 CB 1.621 C: 23 53.099 2.246 1.213 0.947 0.955 0.818 CB 1.649 24 residues pruned to eliminate duplicates D: 23 47.325 2.213 1.051 0.922 0.955 0.818 CB 1.637 22 residues pruned to eliminate duplicates E: 23 51.797 2.238 1.178 0.931 1.000 0.591 CB 1.583 24 residues pruned to eliminate duplicates F: 23 47.308 2.236 0.955 0.938 0.955 0.909 CB 1.682 23 residues pruned to eliminate duplicates G: 23 52.855 2.229 1.273 0.929 0.955 0.636 CB 1.630 23 residues pruned to eliminate duplicates H: 22 50.588 2.322 0.928 0.961 1.000 0.905 CB 1.687 22 residues pruned to eliminate duplicates I: 23 44.937 2.216 0.846 0.943 1.000 0.909 CA 1.623 22 residues pruned to eliminate duplicates J: 24 46.477 2.155 1.014 0.953 1.000 0.826 CA 1.538 23 residues pruned to eliminate duplicates K: 25 45.037 2.117 0.976 0.939 1.000 0.792 CA 1.527 25 residues pruned to eliminate duplicates L: 24 47.762 2.200 0.985 0.961 1.000 1.000 CA 1.561 24 residues pruned to eliminate duplicates M: 21 40.001 2.113 0.870 0.929 1.000 0.750 CB 1.584 N: 23 44.216 2.222 0.945 0.957 1.000 0.955 CB 1.497 O: 25 39.708 2.100 0.906 0.951 0.958 0.958 CA 1.457 25 residues pruned to eliminate duplicates P: 20 37.596 2.119 0.841 0.952 1.000 0.632 CB 1.522 20 residues pruned to eliminate duplicates Q: 20 38.801 2.136 0.939 0.935 0.947 0.789 CB 1.581 21 residues pruned to eliminate duplicates R: 25 39.753 2.118 0.880 0.932 1.000 0.958 CB 1.423 24 residues pruned to eliminate duplicates S: 20 38.137 2.123 0.857 0.927 1.000 0.842 CB 1.555 20 residues pruned to eliminate duplicates T: 20 46.584 2.144 1.252 0.933 1.000 0.632 CB 1.545 20 residues pruned to eliminate duplicates U: 22 49.652 2.303 0.920 0.953 1.000 0.857 CB 1.686 23 residues pruned to eliminate duplicates V: 23 54.992 2.252 1.249 0.941 1.000 0.773 CB 1.607 23 residues pruned to eliminate duplicates W: 21 43.370 2.085 1.217 0.921 1.000 0.650 CB 1.476 21 residues pruned to eliminate duplicates X: 24 40.014 2.132 0.875 0.942 1.000 0.783 CB 1.448 24 residues pruned to eliminate duplicates Y: 8 23.796 1.992 1.335 0.913 1.000 1.000 CB 1.369 Z: 23 46.983 2.213 1.176 0.959 1.000 0.818 CB 1.426 24 residues pruned to eliminate duplicates Z: 24 45.502 2.181 0.970 0.950 1.000 0.913 CB 1.523 24 residues pruned to eliminate duplicates Z: 24 45.949 2.174 1.056 0.942 1.000 0.826 CB 1.486 24 residues pruned to eliminate duplicates Z: 25 41.218 2.097 0.901 0.953 1.000 0.875 CA 1.453 24 residues pruned to eliminate duplicates Z: 21 35.862 2.087 0.793 0.894 1.000 0.900 CA 1.537 21 residues pruned to eliminate duplicates Z: 24 47.253 2.159 1.197 0.928 1.000 0.783 CB 1.455 24 residues pruned to eliminate duplicates Z: 24 48.408 2.174 1.238 0.941 0.913 0.696 CB 1.577 24 residues pruned to eliminate duplicates Z: 22 37.657 2.274 0.513 0.960 1.000 1.000 CA 1.636 22 residues pruned to eliminate duplicates Z: 19 43.267 2.186 1.252 0.950 0.944 0.667 CB 1.513 19 residues pruned to eliminate duplicates Z: 18 32.011 2.164 0.849 0.881 0.941 0.706 CB 1.492 18 residues pruned to eliminate duplicates Z: 23 46.897 2.224 1.030 0.958 1.000 0.818 CB 1.519 23 residues pruned to eliminate duplicates Z: 9 22.052 2.126 0.843 0.918 0.875 0.750 CB 1.604 10 residues pruned to eliminate duplicates Z: 25 45.502 2.093 1.234 0.937 1.000 0.542 CB 1.383 24 residues pruned to eliminate duplicates Z: 24 44.420 2.147 0.945 0.950 1.000 0.870 CB 1.530 24 residues pruned to eliminate duplicates Z: 23 45.272 2.202 1.128 0.952 1.000 0.500 CB 1.419 23 residues pruned to eliminate duplicates Z: 25 40.161 2.105 0.960 0.935 1.000 0.750 CB 1.384 25 residues pruned to eliminate duplicates Z: 24 54.031 2.173 1.305 0.931 0.957 0.783 CB 1.644 24 residues pruned to eliminate duplicates Z: 24 50.942 2.212 1.102 0.952 1.000 0.957 CB 1.573 25 residues pruned to eliminate duplicates Z: 24 51.462 2.207 1.130 0.957 1.000 0.826 CB 1.566 24 residues pruned to eliminate duplicates Z: 20 35.343 2.147 0.800 0.940 1.000 0.895 CB 1.457 20 residues pruned to eliminate duplicates Z: 24 44.063 2.168 1.121 0.928 1.000 0.826 CB 1.399 24 residues pruned to eliminate duplicates Z: 23 55.165 2.237 1.270 0.955 1.000 0.591 CB 1.592 23 residues pruned to eliminate duplicates Z: 21 38.471 2.119 0.827 0.911 1.000 0.750 CB 1.574 21 residues pruned to eliminate duplicates Z: 24 44.018 2.171 1.062 0.933 1.000 0.913 CB 1.431 24 residues pruned to eliminate duplicates Z: 24 32.571 2.125 0.511 0.942 1.000 0.913 CB 1.467 24 residues pruned to eliminate duplicates Z: 24 40.058 2.107 0.833 0.952 1.000 0.957 CA 1.490 24 residues pruned to eliminate duplicates Z: 24 46.670 2.131 1.206 0.952 1.000 0.609 CB 1.426 25 residues pruned to eliminate duplicates Z: 23 42.158 2.224 0.709 0.949 1.000 1.000 CB 1.632 23 residues pruned to eliminate duplicates Z: 23 45.856 2.226 0.863 0.941 1.000 0.909 CA 1.636 23 residues pruned to eliminate duplicates Z: 24 50.534 2.156 1.340 0.940 0.957 0.826 CB 1.516 24 residues pruned to eliminate duplicates Z: 25 44.494 2.085 1.220 0.919 0.958 0.625 CB 1.443 25 residues pruned to eliminate duplicates Z: 25 39.104 2.093 0.853 0.923 1.000 0.792 CA 1.446 25 residues pruned to eliminate duplicates Z: 16 24.200 1.844 0.896 0.850 1.000 0.933 CB 1.323 10 residues pruned to eliminate duplicates Z: 15 22.772 1.857 0.925 0.826 0.929 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 24 41.861 2.160 0.913 0.953 1.000 0.783 CB 1.453 24 residues pruned to eliminate duplicates Z: 18 26.009 2.042 0.482 0.932 1.000 1.000 CA 1.456 18 residues pruned to eliminate duplicates Z: 19 48.820 2.181 1.378 0.955 1.000 0.722 CB 1.525 19 residues pruned to eliminate duplicates Z: 24 50.156 2.167 1.215 0.930 0.957 0.609 CB 1.592 24 residues pruned to eliminate duplicates Z: 16 29.048 2.261 0.444 0.953 1.000 0.933 CA 1.582 16 residues pruned to eliminate duplicates Z: 23 38.902 2.217 0.643 0.956 1.000 0.955 CA 1.564 23 residues pruned to eliminate duplicates Z: 19 40.412 2.155 0.969 0.923 1.000 0.722 CB 1.578 19 residues pruned to eliminate duplicates Z: 24 42.312 2.162 1.149 0.920 0.957 0.478 CB 1.399 24 residues pruned to eliminate duplicates Z: 42 37.459 1.968 0.786 0.749 0.976 0.805 CB 1.366 37 residues pruned to eliminate duplicates Z: 24 34.514 2.113 0.766 0.935 0.957 0.652 CB 1.405 24 residues pruned to eliminate duplicates Z: 20 40.859 2.141 0.947 0.939 1.000 0.842 CB 1.563 20 residues pruned to eliminate duplicates Z: 22 59.938 2.318 1.328 0.949 1.000 0.571 CB 1.673 22 residues pruned to eliminate duplicates Z: 21 40.568 2.098 0.922 0.927 1.000 0.850 CA 1.577 21 residues pruned to eliminate duplicates Z: 15 23.379 1.876 0.946 0.840 1.000 0.500 CB 1.277 15 residues pruned to eliminate duplicates Z: 24 49.192 2.148 1.314 0.958 1.000 0.217 CB 1.415 24 residues pruned to eliminate duplicates Z: 24 37.873 2.144 0.786 0.931 1.000 0.826 CB 1.441 24 residues pruned to eliminate duplicates Z: 24 51.232 2.177 1.343 0.959 0.957 0.391 CB 1.502 24 residues pruned to eliminate duplicates Z: 21 46.367 2.099 1.251 0.939 1.000 0.650 CB 1.524 20 residues pruned to eliminate duplicates Z: 23 45.778 2.217 0.852 0.935 1.000 0.909 CA 1.656 23 residues pruned to eliminate duplicates Z: 23 52.680 2.205 1.273 0.955 1.000 0.455 CB 1.541 23 residues pruned to eliminate duplicates Z: 14 22.862 1.900 0.796 0.831 1.000 0.769 CB 1.396 14 residues pruned to eliminate duplicates Z: 23 49.549 2.193 1.138 0.960 1.000 0.955 CA 1.542 22 residues pruned to eliminate duplicates Z: 22 57.275 2.287 1.324 0.963 1.000 0.524 CB 1.607 22 residues pruned to eliminate duplicates Z: 24 33.259 2.142 0.503 0.950 1.000 0.870 CA 1.485 24 residues pruned to eliminate duplicates Z: 15 23.320 1.854 0.925 0.787 1.000 0.929 CB 1.358 15 residues pruned to eliminate duplicates Z: 24 49.607 2.137 1.374 0.943 0.957 0.478 CB 1.477 24 residues pruned to eliminate duplicates Z: 24 45.183 2.120 1.153 0.946 1.000 0.435 CB 1.427 24 residues pruned to eliminate duplicates Z: 25 36.918 2.078 0.790 0.934 1.000 0.958 CA 1.413 25 residues pruned to eliminate duplicates Z: 14 19.975 1.858 1.095 0.820 0.923 0.385 CB 1.168 14 residues pruned to eliminate duplicates Z: 20 37.659 2.092 0.859 0.947 1.000 0.632 CB 1.536 20 residues pruned to eliminate duplicates Z: 24 42.213 2.139 1.092 0.934 1.000 0.696 CB 1.372 24 residues pruned to eliminate duplicates Z: 13 28.257 2.092 1.169 0.694 0.917 0.833 CB 1.642 13 residues pruned to eliminate duplicates Z: 20 31.976 2.114 0.586 0.927 1.000 0.947 CA 1.533 20 residues pruned to eliminate duplicates Z: 24 38.815 2.127 0.871 0.925 1.000 0.739 CB 1.427 24 residues pruned to eliminate duplicates Z: 25 48.994 2.103 1.328 0.938 0.958 0.458 CB 1.483 25 residues pruned to eliminate duplicates Z: 25 36.477 2.051 0.742 0.928 1.000 0.875 CA 1.460 25 residues pruned to eliminate duplicates Z: 34 33.413 1.987 0.746 0.760 0.970 0.818 CB 1.372 34 residues pruned to eliminate duplicates Z: 25 43.319 2.080 1.197 0.928 0.958 0.292 CB 1.413 25 residues pruned to eliminate duplicates Z: 24 56.398 2.176 1.388 0.953 1.000 0.565 CB 1.557 23 residues pruned to eliminate duplicates Z: 23 51.032 2.228 1.266 0.959 1.000 0.591 CB 1.477 23 residues pruned to eliminate duplicates Z: 25 29.813 2.057 0.536 0.929 1.000 0.958 CA 1.348 25 residues pruned to eliminate duplicates Z: 22 43.243 2.267 0.738 0.932 1.000 0.905 CB 1.673 22 residues pruned to eliminate duplicates Z: 20 44.025 2.167 1.120 0.940 1.000 0.789 CB 1.527 20 residues pruned to eliminate duplicates Z: 17 26.727 1.853 1.001 0.864 1.000 0.438 CB 1.322 18 residues pruned to eliminate duplicates Z: 16 22.230 1.811 0.770 0.841 1.000 0.867 CB 1.335 16 residues pruned to eliminate duplicates Z: 24 40.283 2.115 0.914 0.938 1.000 0.913 CB 1.443 24 residues pruned to eliminate duplicates Z: 25 44.322 2.087 1.121 0.943 1.000 0.417 CB 1.416 25 residues pruned to eliminate duplicates Z: 23 54.071 2.236 1.389 0.945 1.000 0.591 CB 1.494 23 residues pruned to eliminate duplicates Z: 16 22.043 1.876 0.912 0.823 0.933 0.667 CB 1.285 16 residues pruned to eliminate duplicates Z: 6 2.893 1.376 0.069 0.585 0.800 0.800 CB 1.013 Z: 16 27.583 1.878 1.122 0.861 1.000 0.733 CB 1.313 16 residues pruned to eliminate duplicates Z: 45 53.238 2.188 0.946 0.785 0.977 0.773 CB 1.501 44 residues pruned to eliminate duplicates Z: 17 30.245 2.049 0.901 0.924 1.000 0.625 CB 1.364 17 residues pruned to eliminate duplicates Z: 6 8.530 1.605 0.616 0.770 1.000 0.600 O 1.158 6 residues pruned to eliminate duplicates Z: 15 17.788 1.789 0.966 0.827 0.786 0.429 CB 1.296 15 residues pruned to eliminate duplicates Z: 24 37.481 2.120 0.751 0.938 1.000 0.957 CA 1.464 24 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 24 B: 39 C: 48 CC for partial structure against native data = 48.95 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.510, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.591, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.723, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.725, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.729, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.729, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.727, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 513 peaks > 0.5 sigma used to seed fragment search Space for about 162 unique residues taking solvent into account 114 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 40.930 2.260 0.665 0.941 1.000 0.739 CB 1.574 B: 23 49.578 2.316 0.957 0.952 1.000 0.636 CB 1.606 23 residues pruned to eliminate duplicates C: 24 55.422 2.223 1.091 0.956 1.000 0.870 CB 1.708 D: 24 56.603 2.208 1.172 0.932 1.000 0.652 CB 1.719 24 residues pruned to eliminate duplicates E: 24 47.342 2.272 0.835 0.954 1.000 0.826 CB 1.629 24 residues pruned to eliminate duplicates F: 23 54.453 2.305 1.179 0.925 0.955 0.682 CB 1.699 23 residues pruned to eliminate duplicates G: 24 45.583 2.162 0.833 0.922 1.000 0.913 CA 1.686 24 residues pruned to eliminate duplicates H: 24 54.237 2.222 1.173 0.938 0.957 0.783 CB 1.703 24 residues pruned to eliminate duplicates I: 24 43.172 2.223 0.721 0.934 0.957 0.783 CB 1.716 24 residues pruned to eliminate duplicates J: 23 52.418 2.333 1.024 0.950 1.000 0.545 CB 1.631 23 residues pruned to eliminate duplicates K: 24 50.088 2.208 0.955 0.951 1.000 0.913 CB 1.667 24 residues pruned to eliminate duplicates L: 24 45.852 2.255 0.861 0.937 1.000 0.565 CB 1.585 24 residues pruned to eliminate duplicates M: 15 29.533 2.090 0.744 0.879 1.000 0.786 CB 1.570 N: 9 16.163 2.009 0.905 0.889 0.875 0.875 CB 1.228 O: 25 48.302 2.173 1.044 0.853 1.000 0.458 CB 1.640 25 residues pruned to eliminate duplicates P: 23 53.507 2.303 0.973 0.945 1.000 0.818 CA 1.738 23 residues pruned to eliminate duplicates Q: 21 36.885 2.153 0.677 0.936 1.000 0.750 CB 1.591 15 residues pruned to eliminate duplicates R: 20 41.137 2.203 0.822 0.942 1.000 0.895 CB 1.631 21 residues pruned to eliminate duplicates S: 24 43.904 2.208 0.804 0.944 1.000 0.783 CB 1.592 24 residues pruned to eliminate duplicates T: 24 52.088 2.221 1.221 0.944 1.000 0.739 CB 1.524 U: 24 36.611 2.200 0.609 0.933 1.000 0.826 CB 1.505 24 residues pruned to eliminate duplicates V: 24 37.758 2.240 0.501 0.950 1.000 0.913 CA 1.615 24 residues pruned to eliminate duplicates W: 25 45.930 2.169 1.101 0.940 1.000 0.875 CB 1.429 25 residues pruned to eliminate duplicates X: 24 50.716 2.275 1.130 0.948 0.957 0.435 CB 1.576 24 residues pruned to eliminate duplicates Y: 24 47.267 2.208 1.067 0.946 1.000 0.391 CB 1.493 24 residues pruned to eliminate duplicates Z: 23 54.323 2.330 1.044 0.947 1.000 0.818 CB 1.681 23 residues pruned to eliminate duplicates Z: 21 45.065 2.154 1.188 0.941 0.950 0.700 CB 1.562 20 residues pruned to eliminate duplicates Z: 25 43.631 2.184 0.877 0.939 1.000 0.750 CB 1.510 25 residues pruned to eliminate duplicates Z: 24 38.890 2.192 0.568 0.916 1.000 0.913 CB 1.666 24 residues pruned to eliminate duplicates Z: 21 33.856 2.158 0.538 0.926 1.000 0.950 CB 1.600 21 residues pruned to eliminate duplicates Z: 20 41.493 2.163 1.068 0.923 0.947 0.474 CB 1.579 20 residues pruned to eliminate duplicates Z: 21 44.168 2.167 0.954 0.937 1.000 0.850 CB 1.624 21 residues pruned to eliminate duplicates Z: 24 58.400 2.284 1.285 0.952 1.000 0.609 CB 1.607 24 residues pruned to eliminate duplicates Z: 25 41.495 2.169 0.880 0.937 1.000 0.708 CB 1.445 25 residues pruned to eliminate duplicates Z: 23 56.968 2.277 1.076 0.952 1.000 0.727 CB 1.770 23 residues pruned to eliminate duplicates Z: 24 47.395 2.226 1.060 0.948 1.000 0.696 CB 1.488 24 residues pruned to eliminate duplicates Z: 17 35.770 2.300 0.757 0.920 1.000 0.750 CB 1.559 17 residues pruned to eliminate duplicates Z: 24 50.890 2.216 1.273 0.945 1.000 0.304 CB 1.458 24 residues pruned to eliminate duplicates Z: 25 43.168 2.173 0.904 0.941 1.000 0.917 CB 1.477 24 residues pruned to eliminate duplicates Z: 47 74.191 2.212 1.362 0.908 0.978 0.457 CB 1.520 47 residues pruned to eliminate duplicates Z: 15 24.791 1.940 0.798 0.855 1.000 0.857 CB 1.403 7 residues pruned to eliminate duplicates Z: 21 36.618 2.129 0.676 0.918 1.000 0.900 CB 1.618 21 residues pruned to eliminate duplicates Z: 18 33.733 2.079 0.800 0.936 1.000 0.765 CA 1.523 18 residues pruned to eliminate duplicates Z: 25 40.549 2.142 0.779 0.940 1.000 0.792 CA 1.509 25 residues pruned to eliminate duplicates Z: 23 47.222 2.268 0.805 0.935 1.000 0.909 CA 1.713 23 residues pruned to eliminate duplicates Z: 25 46.839 2.157 1.257 0.934 1.000 0.333 CB 1.370 25 residues pruned to eliminate duplicates Z: 25 40.364 2.164 0.820 0.938 1.000 0.958 CB 1.455 25 residues pruned to eliminate duplicates Z: 24 46.086 2.274 0.803 0.941 1.000 0.870 CA 1.626 24 residues pruned to eliminate duplicates Z: 21 41.053 2.114 0.852 0.942 1.000 0.850 CA 1.627 21 residues pruned to eliminate duplicates Z: 24 43.474 2.212 0.948 0.942 1.000 0.826 CB 1.459 24 residues pruned to eliminate duplicates Z: 18 22.276 1.785 0.605 0.834 1.000 0.706 CB 1.414 18 residues pruned to eliminate duplicates Z: 25 42.147 2.159 0.853 0.926 1.000 0.958 CA 1.508 25 residues pruned to eliminate duplicates Z: 22 29.721 2.063 0.459 0.921 1.000 0.857 CA 1.516 22 residues pruned to eliminate duplicates Z: 22 53.682 2.342 1.153 0.935 0.952 0.381 CB 1.700 22 residues pruned to eliminate duplicates Z: 17 20.911 1.892 0.682 0.803 0.875 0.625 CB 1.441 17 residues pruned to eliminate duplicates Z: 25 37.928 2.165 0.609 0.934 1.000 0.833 CB 1.550 25 residues pruned to eliminate duplicates Z: 24 48.819 2.221 1.088 0.946 1.000 0.783 CB 1.518 25 residues pruned to eliminate duplicates Z: 24 47.632 2.220 1.196 0.938 1.000 0.870 CB 1.417 23 residues pruned to eliminate duplicates Z: 24 55.513 2.277 1.224 0.961 1.000 0.739 CB 1.564 24 residues pruned to eliminate duplicates Z: 25 47.343 2.156 1.193 0.939 1.000 0.625 CB 1.420 25 residues pruned to eliminate duplicates Z: 24 40.819 2.124 0.847 0.942 1.000 0.826 CB 1.504 24 residues pruned to eliminate duplicates Z: 24 50.132 2.228 1.098 0.949 1.000 0.870 CB 1.544 25 residues pruned to eliminate duplicates Z: 25 40.557 2.157 0.768 0.943 1.000 1.000 CA 1.505 25 residues pruned to eliminate duplicates Z: 23 56.163 2.281 1.223 0.944 0.955 0.545 CA 1.713 23 residues pruned to eliminate duplicates Z: 23 49.698 2.249 1.179 0.949 1.000 0.682 CB 1.492 23 residues pruned to eliminate duplicates Z: 24 51.848 2.215 1.271 0.960 1.000 0.478 CB 1.472 24 residues pruned to eliminate duplicates Z: 14 26.485 1.954 1.031 0.860 1.000 0.846 CB 1.362 16 residues pruned to eliminate duplicates Z: 24 34.191 2.192 0.556 0.928 1.000 0.826 CB 1.464 24 residues pruned to eliminate duplicates Z: 21 43.914 2.152 0.966 0.942 1.000 0.800 CB 1.610 21 residues pruned to eliminate duplicates Z: 24 42.597 2.193 0.666 0.954 1.000 0.870 CA 1.672 24 residues pruned to eliminate duplicates Z: 24 49.587 2.214 1.157 0.941 1.000 0.348 CB 1.503 24 residues pruned to eliminate duplicates Z: 25 40.361 2.145 0.752 0.932 1.000 0.875 CA 1.531 25 residues pruned to eliminate duplicates Z: 24 41.287 2.201 0.734 0.910 0.957 0.913 CA 1.672 24 residues pruned to eliminate duplicates Z: 24 47.057 2.206 1.159 0.952 0.957 0.391 CB 1.483 24 residues pruned to eliminate duplicates Z: 42 35.486 1.984 0.615 0.734 1.000 0.732 CB 1.401 37 residues pruned to eliminate duplicates Z: 24 47.337 2.197 1.178 0.946 1.000 0.565 CB 1.427 24 residues pruned to eliminate duplicates Z: 21 37.575 2.061 1.029 0.912 1.000 0.600 CB 1.422 21 residues pruned to eliminate duplicates Z: 24 40.150 2.205 0.695 0.941 1.000 0.826 CB 1.554 24 residues pruned to eliminate duplicates Z: 24 54.254 2.288 1.107 0.957 1.000 0.565 CB 1.611 24 residues pruned to eliminate duplicates Z: 41 34.671 2.023 0.496 0.766 0.975 0.800 CB 1.468 43 residues pruned to eliminate duplicates Z: 17 21.808 1.875 0.836 0.846 0.938 0.625 CB 1.255 17 residues pruned to eliminate duplicates Z: 21 41.211 2.150 0.822 0.942 1.000 0.850 CB 1.631 21 residues pruned to eliminate duplicates Z: 24 50.808 2.266 1.088 0.956 1.000 0.435 CB 1.538 24 residues pruned to eliminate duplicates Z: 23 42.750 2.340 0.633 0.895 1.000 0.909 CB 1.711 23 residues pruned to eliminate duplicates Z: 15 20.934 1.902 0.710 0.793 0.929 0.571 CB 1.433 15 residues pruned to eliminate duplicates Z: 24 32.604 2.195 0.550 0.914 0.913 0.826 CA 1.548 24 residues pruned to eliminate duplicates Z: 24 57.968 2.233 1.398 0.867 1.000 0.304 CB 1.651 24 residues pruned to eliminate duplicates Z: 21 33.528 2.238 0.508 0.928 1.000 1.000 CB 1.556 21 residues pruned to eliminate duplicates Z: 25 37.055 2.162 0.563 0.939 1.000 0.917 CA 1.556 25 residues pruned to eliminate duplicates Z: 24 40.193 2.254 0.628 0.948 1.000 1.000 CA 1.578 24 residues pruned to eliminate duplicates Z: 25 58.524 2.212 1.398 0.875 1.000 0.292 CB 1.638 26 residues pruned to eliminate duplicates Z: 23 62.725 2.290 1.309 0.963 1.000 0.500 CB 1.729 23 residues pruned to eliminate duplicates Z: 25 42.871 2.166 0.860 0.940 1.000 0.917 CB 1.509 25 residues pruned to eliminate duplicates Z: 21 37.306 2.142 0.704 0.917 1.000 0.800 CB 1.613 21 residues pruned to eliminate duplicates Z: 25 46.662 2.150 1.230 0.835 1.000 0.375 CB 1.487 25 residues pruned to eliminate duplicates Z: 24 43.959 2.203 0.924 0.955 1.000 0.913 CB 1.486 24 residues pruned to eliminate duplicates Z: 21 36.287 2.134 0.802 0.929 0.950 0.550 CB 1.554 21 residues pruned to eliminate duplicates Z: 23 37.258 2.245 0.467 0.924 1.000 0.727 CA 1.694 23 residues pruned to eliminate duplicates Z: 23 59.928 2.278 1.281 0.954 1.000 0.545 CB 1.691 23 residues pruned to eliminate duplicates Z: 20 37.375 2.191 0.650 0.939 1.000 0.789 CB 1.648 20 residues pruned to eliminate duplicates Z: 12 14.757 1.783 1.025 0.806 0.818 0.455 CB 1.153 12 residues pruned to eliminate duplicates Z: 24 46.773 2.204 1.164 0.920 1.000 0.783 CB 1.440 25 residues pruned to eliminate duplicates Z: 7 10.064 1.860 0.852 0.873 0.833 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 24 40.447 2.185 0.850 0.925 0.957 0.826 CB 1.531 24 residues pruned to eliminate duplicates Z: 21 43.617 2.192 1.108 0.944 0.950 0.450 CB 1.538 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 40.086 2.150 0.898 0.849 0.962 0.731 CB 1.486 27 residues pruned to eliminate duplicates Z: 40 38.819 2.066 0.808 0.771 0.923 0.821 CB 1.419 37 residues pruned to eliminate duplicates Z: 24 41.728 2.217 0.797 0.947 1.000 0.783 CB 1.509 24 residues pruned to eliminate duplicates Z: 28 41.064 2.129 0.902 0.843 0.963 0.741 CB 1.509 28 residues pruned to eliminate duplicates Z: 27 47.715 2.167 1.148 0.836 1.000 0.654 CB 1.505 27 residues pruned to eliminate duplicates Z: 27 41.614 2.166 1.054 0.833 0.962 0.654 CB 1.432 27 residues pruned to eliminate duplicates Z: 27 45.336 2.174 1.147 0.833 0.962 0.577 CB 1.486 27 residues pruned to eliminate duplicates Z: 28 40.977 2.114 1.057 0.836 0.963 0.593 CB 1.410 28 residues pruned to eliminate duplicates Z: 28 43.805 2.123 1.117 0.839 0.963 0.630 CB 1.455 28 residues pruned to eliminate duplicates Z: 28 40.002 2.098 1.074 0.834 0.926 0.519 CB 1.432 28 residues pruned to eliminate duplicates Z: 27 46.170 2.164 1.131 0.837 1.000 0.423 CB 1.469 27 residues pruned to eliminate duplicates Z: 26 45.918 2.204 1.051 0.829 1.000 0.520 CB 1.528 26 residues pruned to eliminate duplicates Z: 28 42.992 2.118 1.116 0.819 1.000 0.667 CB 1.399 28 residues pruned to eliminate duplicates Z: 28 43.254 2.124 1.147 0.795 1.000 0.481 CB 1.410 28 residues pruned to eliminate duplicates Z: 27 43.140 2.135 1.168 0.829 1.000 0.577 CB 1.375 27 residues pruned to eliminate duplicates Z: 27 46.638 2.153 1.209 0.821 1.000 0.692 CB 1.456 26 residues pruned to eliminate duplicates Z: 25 46.755 2.155 1.208 0.928 1.000 0.542 CB 1.404 25 residues pruned to eliminate duplicates Z: 26 47.890 2.210 1.201 0.835 0.960 0.440 CB 1.537 26 residues pruned to eliminate duplicates Z: 23 44.841 2.211 1.072 0.960 1.000 0.500 CB 1.429 23 residues pruned to eliminate duplicates Z: 38 50.657 2.092 1.111 0.814 1.000 0.541 CB 1.435 38 residues pruned to eliminate duplicates Z: 24 47.910 2.188 1.237 0.935 1.000 0.435 CB 1.422 24 residues pruned to eliminate duplicates Z: 27 46.154 2.130 1.320 0.799 0.962 0.269 CB 1.466 27 residues pruned to eliminate duplicates Z: 16 22.187 1.917 0.546 0.835 1.000 0.667 CB 1.447 16 residues pruned to eliminate duplicates Z: 23 20.563 1.851 0.729 0.628 0.909 0.636 CB 1.336 23 residues pruned to eliminate duplicates Z: 33 31.035 1.993 0.557 0.739 0.969 0.656 CB 1.472 33 residues pruned to eliminate duplicates Z: 18 15.556 1.796 0.720 0.653 0.882 0.588 CB 1.200 18 residues pruned to eliminate duplicates Z: 42 38.890 2.001 0.734 0.768 0.976 0.659 CB 1.415 42 residues pruned to eliminate duplicates Z: 39 41.207 2.083 0.658 0.821 0.974 0.711 CB 1.506 39 residues pruned to eliminate duplicates Z: 41 38.317 2.048 0.705 0.761 0.950 0.700 CB 1.448 41 residues pruned to eliminate duplicates Z: 34 31.750 1.961 0.697 0.712 0.939 0.636 CB 1.459 34 residues pruned to eliminate duplicates Z: 42 38.422 2.001 0.691 0.752 0.976 0.707 CB 1.452 42 residues pruned to eliminate duplicates Z: 41 39.279 2.019 0.694 0.757 0.975 0.800 CB 1.481 41 residues pruned to eliminate duplicates Z: 16 19.506 1.902 0.716 0.825 0.867 0.467 CB 1.343 16 residues pruned to eliminate duplicates Z: 43 33.071 1.939 0.591 0.740 0.952 0.881 CB 1.401 43 residues pruned to eliminate duplicates Z: 40 36.188 2.049 0.712 0.757 0.949 0.718 CB 1.385 40 residues pruned to eliminate duplicates Z: 42 36.297 1.996 0.612 0.748 0.976 0.756 CB 1.446 42 residues pruned to eliminate duplicates Z: 40 37.515 2.040 0.585 0.783 0.974 0.821 CB 1.487 40 residues pruned to eliminate duplicates Z: 41 36.305 2.025 0.568 0.776 0.975 0.700 CB 1.452 41 residues pruned to eliminate duplicates Z: 40 41.096 2.049 0.715 0.791 0.974 0.846 CB 1.489 40 residues pruned to eliminate duplicates Z: 22 29.442 2.092 0.535 0.826 1.000 0.810 CB 1.509 22 residues pruned to eliminate duplicates Z: 42 32.881 1.996 0.543 0.739 0.951 0.659 CB 1.415 42 residues pruned to eliminate duplicates Z: 42 35.584 1.990 0.572 0.748 1.000 0.780 CB 1.424 42 residues pruned to eliminate duplicates Z: 37 34.328 1.981 0.695 0.734 1.000 0.778 CB 1.382 37 residues pruned to eliminate duplicates Z: 40 36.435 2.048 0.532 0.789 1.000 0.795 CB 1.443 40 residues pruned to eliminate duplicates Z: 18 16.278 2.010 0.514 0.684 0.882 0.647 CB 1.242 18 residues pruned to eliminate duplicates Z: 40 42.040 2.073 0.720 0.788 1.000 0.795 CB 1.466 40 residues pruned to eliminate duplicates Z: 39 40.985 2.071 0.655 0.806 0.974 0.789 CB 1.526 39 residues pruned to eliminate duplicates Z: 39 43.803 2.085 0.716 0.815 1.000 0.816 CB 1.510 39 residues pruned to eliminate duplicates Z: 40 38.619 2.069 0.625 0.800 0.974 0.744 CB 1.452 40 residues pruned to eliminate duplicates Z: 41 35.832 2.029 0.580 0.757 0.975 0.700 CB 1.442 41 residues pruned to eliminate duplicates Z: 39 42.737 2.076 0.724 0.812 0.974 0.684 CB 1.517 39 residues pruned to eliminate duplicates Z: 42 37.187 2.007 0.716 0.751 0.976 0.732 CB 1.381 42 residues pruned to eliminate duplicates Z: 24 36.432 2.159 0.886 0.822 1.000 0.696 CB 1.411 24 residues pruned to eliminate duplicates Z: 42 39.638 2.011 0.785 0.753 0.976 0.732 CB 1.411 42 residues pruned to eliminate duplicates Z: 39 45.012 2.076 0.864 0.803 1.000 0.737 CB 1.448 39 residues pruned to eliminate duplicates Z: 39 42.481 2.084 0.873 0.803 0.947 0.684 CB 1.430 39 residues pruned to eliminate duplicates Z: 40 43.346 2.073 0.906 0.796 0.974 0.667 CB 1.392 39 residues pruned to eliminate duplicates Z: 22 43.818 2.068 1.145 0.918 1.000 0.714 CB 1.521 23 residues pruned to eliminate duplicates Z: 21 43.306 2.145 1.133 0.942 0.950 0.600 CB 1.545 21 residues pruned to eliminate duplicates Z: 23 38.839 2.274 0.560 0.957 1.000 0.955 CA 1.602 23 residues pruned to eliminate duplicates Z: 48 72.313 2.322 1.033 0.861 0.979 0.745 CB 1.677 48 residues pruned to eliminate duplicates Z: 47 67.378 2.328 0.939 0.853 0.978 0.826 CB 1.662 47 residues pruned to eliminate duplicates Z: 49 61.703 2.295 0.865 0.831 0.958 0.750 CB 1.631 49 residues pruned to eliminate duplicates Z: 48 69.798 2.323 0.973 0.856 0.979 0.766 CB 1.673 48 residues pruned to eliminate duplicates Z: 51 63.501 2.236 1.027 0.824 0.940 0.720 CB 1.592 51 residues pruned to eliminate duplicates Z: 26 43.986 2.268 0.978 0.837 0.960 0.760 CB 1.528 26 residues pruned to eliminate duplicates Z: 47 71.756 2.339 1.065 0.876 0.957 0.717 CB 1.664 47 residues pruned to eliminate duplicates Z: 48 65.920 2.309 1.000 0.857 0.936 0.681 CB 1.639 48 residues pruned to eliminate duplicates Z: 48 70.269 2.305 1.007 0.876 0.979 0.809 CB 1.646 48 residues pruned to eliminate duplicates Z: 50 65.385 2.256 1.006 0.837 0.959 0.673 CB 1.609 48 residues pruned to eliminate duplicates Z: 25 45.665 2.173 0.969 0.943 1.000 0.708 CB 1.510 25 residues pruned to eliminate duplicates Z: 49 70.225 2.283 1.049 0.857 0.979 0.604 CB 1.631 49 residues pruned to eliminate duplicates Z: 49 67.880 2.278 1.036 0.854 0.958 0.604 CB 1.629 49 residues pruned to eliminate duplicates Z: 50 64.596 2.270 0.989 0.809 0.959 0.755 CB 1.627 50 residues pruned to eliminate duplicates Z: 79 65.986 2.108 0.977 0.769 0.962 0.577 CB 1.469 91 residues pruned to eliminate duplicates Z: 24 44.885 2.205 0.892 0.960 1.000 0.696 CB 1.536 24 residues pruned to eliminate duplicates Z: 48 62.808 2.295 0.935 0.865 0.936 0.617 CB 1.614 48 residues pruned to eliminate duplicates Z: 51 67.023 2.227 1.096 0.837 0.960 0.660 CB 1.582 51 residues pruned to eliminate duplicates Z: 49 67.449 2.282 1.049 0.816 1.000 0.604 CB 1.583 49 residues pruned to eliminate duplicates Z: 31 44.001 2.101 1.148 0.752 0.967 0.500 CB 1.471 31 residues pruned to eliminate duplicates Z: 49 67.844 2.281 1.125 0.844 0.938 0.562 CB 1.603 49 residues pruned to eliminate duplicates Z: 49 68.907 2.283 1.159 0.827 0.958 0.562 CB 1.587 49 residues pruned to eliminate duplicates Z: 78 65.904 2.107 1.042 0.746 0.948 0.519 CB 1.478 78 residues pruned to eliminate duplicates Z: 76 67.149 2.140 0.953 0.774 0.973 0.613 CB 1.496 76 residues pruned to eliminate duplicates Z: 50 70.458 2.265 1.110 0.836 0.980 0.633 CB 1.610 50 residues pruned to eliminate duplicates Z: 48 74.976 2.321 1.193 0.848 0.957 0.660 CB 1.664 48 residues pruned to eliminate duplicates Z: 23 46.924 2.248 0.832 0.922 1.000 0.727 CA 1.708 23 residues pruned to eliminate duplicates Z: 49 70.257 2.297 1.153 0.839 0.958 0.500 CB 1.598 49 residues pruned to eliminate duplicates Z: 25 45.035 2.247 0.768 0.897 1.000 0.750 CB 1.656 25 residues pruned to eliminate duplicates Z: 24 51.870 2.359 1.122 0.831 0.957 0.870 CB 1.697 24 residues pruned to eliminate duplicates Z: 24 52.941 2.226 1.020 0.934 1.000 0.783 CA 1.711 24 residues pruned to eliminate duplicates Z: 25 51.462 2.345 1.116 0.794 0.958 0.583 CB 1.707 25 residues pruned to eliminate duplicates Z: 24 57.846 2.229 1.177 0.957 1.000 0.913 CA 1.706 23 residues pruned to eliminate duplicates Z: 24 54.393 2.289 1.164 0.866 1.000 0.739 CB 1.676 24 residues pruned to eliminate duplicates Z: 48 78.143 2.320 1.327 0.842 0.979 0.553 CB 1.608 49 residues pruned to eliminate duplicates Z: 24 58.524 2.231 1.314 0.941 1.000 0.565 CB 1.640 23 residues pruned to eliminate duplicates Z: 24 54.179 2.202 1.272 0.929 0.957 0.304 CB 1.652 24 residues pruned to eliminate duplicates Z: 52 64.276 2.208 1.221 0.774 0.941 0.471 CB 1.531 52 residues pruned to eliminate duplicates Z: 24 64.718 2.315 1.434 0.920 1.000 0.435 CB 1.687 24 residues pruned to eliminate duplicates Z: 25 55.991 2.231 1.358 0.882 0.958 0.625 CB 1.641 25 residues pruned to eliminate duplicates Z: 48 79.276 2.301 1.345 0.885 0.979 0.553 CB 1.580 48 residues pruned to eliminate duplicates Z: 51 68.423 2.224 1.314 0.817 0.920 0.480 CB 1.551 51 residues pruned to eliminate duplicates Z: 48 78.439 2.330 1.281 0.843 0.979 0.660 CB 1.638 48 residues pruned to eliminate duplicates Z: 78 72.780 2.146 1.179 0.785 0.948 0.519 CB 1.456 78 residues pruned to eliminate duplicates Z: 52 67.649 2.189 1.292 0.809 0.961 0.529 CB 1.501 52 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 104 CC for partial structure against native data = 43.98 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.500, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.578, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.710, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.714, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 550 peaks > 0.5 sigma used to seed fragment search Space for about 162 unique residues taking solvent into account 113 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 53.452 2.225 1.078 0.931 0.957 0.652 CB 1.760 B: 22 56.913 2.394 0.950 0.960 1.000 0.714 CB 1.822 23 residues pruned to eliminate duplicates C: 23 62.674 2.349 1.220 0.958 1.000 0.773 CB 1.758 23 residues pruned to eliminate duplicates D: 20 60.895 2.387 1.220 0.961 1.000 0.842 CB 1.805 20 residues pruned to eliminate duplicates E: 25 38.884 2.148 0.758 0.938 1.000 0.750 CB 1.463 F: 24 44.088 2.219 0.786 0.956 0.957 0.913 CA 1.665 23 residues pruned to eliminate duplicates G: 24 40.783 2.253 0.673 0.941 1.000 0.696 CB 1.565 25 residues pruned to eliminate duplicates H: 24 47.592 2.237 0.819 0.954 1.000 0.957 CA 1.677 24 residues pruned to eliminate duplicates I: 24 43.368 2.238 0.747 0.933 1.000 0.783 CA 1.614 24 residues pruned to eliminate duplicates J: 25 44.470 2.181 0.833 0.954 1.000 0.750 CB 1.562 24 residues pruned to eliminate duplicates K: 15 18.731 1.907 0.586 0.878 0.929 0.714 CB 1.293 L: 23 45.407 2.288 0.692 0.951 1.000 1.000 CA 1.723 23 residues pruned to eliminate duplicates M: 24 46.314 2.255 0.838 0.897 0.957 0.522 CA 1.744 24 residues pruned to eliminate duplicates N: 23 45.207 2.280 0.874 0.955 1.000 0.727 CB 1.551 O: 23 49.350 2.284 1.098 0.951 1.000 0.682 CB 1.513 23 residues pruned to eliminate duplicates P: 25 45.900 2.164 0.863 0.917 0.958 0.833 CB 1.711 25 residues pruned to eliminate duplicates Q: 24 45.837 2.219 0.986 0.949 1.000 0.783 CB 1.497 23 residues pruned to eliminate duplicates R: 24 47.656 2.208 0.958 0.943 1.000 0.652 CB 1.593 25 residues pruned to eliminate duplicates S: 24 42.185 2.221 0.766 0.963 1.000 0.913 CB 1.533 24 residues pruned to eliminate duplicates T: 25 36.506 2.151 0.606 0.935 1.000 0.917 CB 1.504 25 residues pruned to eliminate duplicates U: 23 40.250 2.234 0.803 0.927 0.955 0.636 CB 1.563 23 residues pruned to eliminate duplicates V: 23 47.901 2.305 1.065 0.947 0.955 0.727 CB 1.553 23 residues pruned to eliminate duplicates W: 24 38.778 2.203 0.657 0.940 0.957 0.783 CB 1.608 24 residues pruned to eliminate duplicates X: 23 49.516 2.301 0.846 0.949 0.955 0.682 CA 1.797 23 residues pruned to eliminate duplicates Y: 23 58.388 2.354 1.026 0.957 1.000 0.682 CB 1.791 24 residues pruned to eliminate duplicates Z: 21 29.143 2.022 0.564 0.927 1.000 0.800 CA 1.445 Z: 23 58.371 2.283 1.364 0.953 0.955 0.273 CB 1.663 23 residues pruned to eliminate duplicates Z: 17 21.923 1.862 0.582 0.849 1.000 0.750 CB 1.380 15 residues pruned to eliminate duplicates Z: 25 38.072 2.127 0.936 0.909 1.000 0.500 CB 1.339 25 residues pruned to eliminate duplicates Z: 24 41.511 2.189 0.819 0.949 1.000 0.478 CB 1.500 24 residues pruned to eliminate duplicates Z: 21 28.916 2.025 0.559 0.917 1.000 0.900 CB 1.445 21 residues pruned to eliminate duplicates Z: 24 49.980 2.258 1.105 0.955 1.000 0.565 CB 1.507 24 residues pruned to eliminate duplicates Z: 24 44.145 2.193 0.860 0.947 1.000 0.826 CB 1.560 24 residues pruned to eliminate duplicates Z: 25 43.026 2.158 0.992 0.914 1.000 0.583 CB 1.444 25 residues pruned to eliminate duplicates Z: 16 16.721 1.924 0.379 0.797 0.867 0.867 CB 1.447 16 residues pruned to eliminate duplicates Z: 25 45.145 2.169 1.129 0.910 1.000 0.583 CB 1.415 25 residues pruned to eliminate duplicates Z: 24 39.402 2.201 0.696 0.953 1.000 0.957 CB 1.515 24 residues pruned to eliminate duplicates Z: 21 27.643 1.998 0.543 0.931 1.000 0.900 CB 1.401 21 residues pruned to eliminate duplicates Z: 23 40.465 2.266 0.573 0.907 1.000 0.864 CA 1.720 22 residues pruned to eliminate duplicates Z: 21 39.278 2.042 1.053 0.939 1.000 0.750 CB 1.455 21 residues pruned to eliminate duplicates Z: 24 38.829 2.216 0.679 0.925 1.000 0.565 CB 1.528 24 residues pruned to eliminate duplicates Z: 23 56.043 2.299 1.055 0.959 1.000 0.591 CB 1.733 23 residues pruned to eliminate duplicates Z: 16 25.340 1.931 0.782 0.867 1.000 0.867 CB 1.390 16 residues pruned to eliminate duplicates Z: 11 12.619 1.948 0.329 0.889 0.800 0.500 CA 1.388 11 residues pruned to eliminate duplicates Z: 22 66.520 2.407 1.268 0.959 1.000 0.810 CB 1.823 23 residues pruned to eliminate duplicates Z: 23 46.566 2.314 0.729 0.962 1.000 1.000 CA 1.698 22 residues pruned to eliminate duplicates Z: 24 40.717 2.206 0.703 0.943 1.000 0.870 CA 1.566 24 residues pruned to eliminate duplicates Z: 24 38.205 2.239 0.567 0.896 0.957 0.913 CB 1.702 24 residues pruned to eliminate duplicates Z: 25 44.755 2.174 0.991 0.935 1.000 0.667 CB 1.471 25 residues pruned to eliminate duplicates Z: 23 43.346 2.270 0.823 0.945 1.000 0.909 CB 1.546 23 residues pruned to eliminate duplicates Z: 23 53.731 2.275 1.284 0.953 1.000 0.591 CB 1.518 23 residues pruned to eliminate duplicates Z: 24 37.201 2.267 0.538 0.949 0.957 0.870 CB 1.605 24 residues pruned to eliminate duplicates Z: 23 41.916 2.265 0.746 0.940 1.000 0.773 CB 1.569 23 residues pruned to eliminate duplicates Z: 20 32.633 2.070 0.896 0.925 0.947 0.737 CB 1.413 20 residues pruned to eliminate duplicates Z: 24 41.345 2.247 0.672 0.936 1.000 0.696 CB 1.597 24 residues pruned to eliminate duplicates Z: 16 21.110 1.944 0.619 0.837 0.933 0.867 CB 1.388 16 residues pruned to eliminate duplicates Z: 19 35.593 2.075 1.157 0.941 1.000 0.444 CB 1.301 19 residues pruned to eliminate duplicates Z: 24 54.608 2.280 1.171 0.960 1.000 0.522 CB 1.576 24 residues pruned to eliminate duplicates Z: 14 19.058 1.746 0.695 0.862 1.000 0.846 CB 1.312 14 residues pruned to eliminate duplicates Z: 20 29.882 2.001 0.692 0.916 1.000 0.789 CB 1.429 20 residues pruned to eliminate duplicates Z: 24 40.833 2.191 0.839 0.958 1.000 0.565 CB 1.450 24 residues pruned to eliminate duplicates Z: 24 33.541 2.231 0.370 0.947 1.000 0.913 CB 1.581 24 residues pruned to eliminate duplicates Z: 24 44.228 2.209 0.972 0.939 1.000 0.696 CB 1.472 24 residues pruned to eliminate duplicates Z: 23 43.018 2.241 0.897 0.932 1.000 0.864 CB 1.507 24 residues pruned to eliminate duplicates Z: 25 36.933 2.131 0.613 0.928 1.000 0.792 CA 1.536 25 residues pruned to eliminate duplicates Z: 24 50.804 2.232 1.139 0.947 0.913 0.522 CB 1.680 24 residues pruned to eliminate duplicates Z: 24 48.866 2.209 1.175 0.951 1.000 0.435 CB 1.462 24 residues pruned to eliminate duplicates Z: 20 33.511 2.060 0.848 0.946 1.000 0.632 CB 1.398 20 residues pruned to eliminate duplicates Z: 24 47.554 2.244 1.084 0.943 0.957 0.261 CB 1.536 24 residues pruned to eliminate duplicates Z: 24 56.541 2.248 1.388 0.916 0.957 0.348 CB 1.621 24 residues pruned to eliminate duplicates Z: 25 35.234 2.139 0.535 0.952 1.000 1.000 CB 1.509 25 residues pruned to eliminate duplicates Z: 25 61.791 2.192 1.384 0.956 1.000 0.583 CB 1.658 25 residues pruned to eliminate duplicates Z: 24 49.208 2.201 1.200 0.957 1.000 0.565 CB 1.455 24 residues pruned to eliminate duplicates Z: 24 39.887 2.200 0.599 0.954 1.000 0.957 CB 1.627 24 residues pruned to eliminate duplicates Z: 24 50.167 2.260 1.034 0.960 1.000 0.696 CB 1.559 24 residues pruned to eliminate duplicates Z: 20 30.427 2.057 0.955 0.935 0.895 0.632 CB 1.352 20 residues pruned to eliminate duplicates Z: 24 49.992 2.255 1.042 0.955 1.000 0.435 CB 1.556 24 residues pruned to eliminate duplicates Z: 13 26.962 2.058 0.912 0.920 1.000 0.833 CA 1.393 13 residues pruned to eliminate duplicates Z: 20 27.909 2.008 0.554 0.932 1.000 0.947 CB 1.433 20 residues pruned to eliminate duplicates Z: 21 31.348 2.018 0.672 0.942 1.000 0.800 CB 1.441 21 residues pruned to eliminate duplicates Z: 24 42.453 2.222 0.811 0.949 1.000 0.913 CB 1.518 24 residues pruned to eliminate duplicates Z: 17 25.130 1.895 0.971 0.856 0.938 0.750 CB 1.324 17 residues pruned to eliminate duplicates Z: 24 45.090 2.203 1.082 0.945 1.000 0.696 CB 1.418 23 residues pruned to eliminate duplicates Z: 24 42.557 2.224 0.958 0.937 1.000 0.783 CB 1.418 24 residues pruned to eliminate duplicates Z: 21 35.627 2.020 0.973 0.916 1.000 0.500 CB 1.412 21 residues pruned to eliminate duplicates Z: 18 29.082 2.283 0.592 0.905 0.882 0.588 CB 1.565 18 residues pruned to eliminate duplicates Z: 24 59.227 2.264 1.182 0.954 1.000 0.565 CB 1.719 24 residues pruned to eliminate duplicates Z: 12 16.943 1.871 0.678 0.690 0.909 0.636 CB 1.505 12 residues pruned to eliminate duplicates Z: 20 34.118 2.042 0.867 0.919 1.000 0.842 CA 1.447 20 residues pruned to eliminate duplicates Z: 39 63.357 2.290 0.923 0.820 1.000 0.763 CB 1.767 39 residues pruned to eliminate duplicates Z: 24 34.514 2.223 0.450 0.939 1.000 0.870 CA 1.552 24 residues pruned to eliminate duplicates Z: 24 67.094 2.266 1.376 0.963 1.000 0.348 CB 1.776 24 residues pruned to eliminate duplicates Z: 24 41.278 2.210 0.697 0.959 1.000 1.000 CB 1.573 24 residues pruned to eliminate duplicates Z: 38 54.790 2.249 1.137 0.766 0.946 0.649 CB 1.565 38 residues pruned to eliminate duplicates Z: 14 20.808 2.316 0.127 0.937 1.000 0.923 CB 1.539 14 residues pruned to eliminate duplicates Z: 22 36.240 2.190 0.679 0.810 1.000 0.952 CA 1.642 22 residues pruned to eliminate duplicates Z: 26 16.246 1.804 0.656 0.524 0.880 0.480 CB 1.206 26 residues pruned to eliminate duplicates Z: 8 2.680 1.459 0.346 0.357 0.714 0.429 CB 0.843 Z: 21 32.966 2.045 0.709 0.941 1.000 0.700 CB 1.464 21 residues pruned to eliminate duplicates Z: 11 20.350 2.021 0.696 0.925 1.000 0.900 CB 1.318 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 33.318 2.118 0.704 0.793 0.926 0.778 CB 1.484 28 residues pruned to eliminate duplicates Z: 27 40.218 2.209 0.846 0.810 0.962 0.731 CB 1.535 27 residues pruned to eliminate duplicates Z: 28 38.855 2.148 0.928 0.795 0.926 0.741 CB 1.506 24 residues pruned to eliminate duplicates Z: 25 43.658 2.173 0.952 0.940 1.000 0.750 CB 1.459 28 residues pruned to eliminate duplicates Z: 23 50.013 2.276 1.107 0.958 1.000 0.864 CB 1.525 25 residues pruned to eliminate duplicates Z: 24 45.937 2.226 1.004 0.948 1.000 0.826 CB 1.483 24 residues pruned to eliminate duplicates Z: 24 45.172 2.222 1.026 0.931 1.000 0.652 CB 1.463 24 residues pruned to eliminate duplicates Z: 27 46.947 2.208 1.042 0.822 1.000 0.462 CB 1.545 26 residues pruned to eliminate duplicates Z: 25 46.720 2.189 1.068 0.944 1.000 0.708 CB 1.459 25 residues pruned to eliminate duplicates Z: 29 33.890 2.093 0.902 0.763 0.929 0.607 CB 1.372 29 residues pruned to eliminate duplicates Z: 28 41.644 2.131 1.069 0.799 0.963 0.630 CB 1.453 28 residues pruned to eliminate duplicates Z: 27 47.877 2.202 1.160 0.818 1.000 0.462 CB 1.497 24 residues pruned to eliminate duplicates Z: 22 48.105 2.285 1.204 0.952 0.952 0.571 CB 1.507 22 residues pruned to eliminate duplicates Z: 57 45.059 1.982 0.915 0.778 0.929 0.589 CB 1.337 52 residues pruned to eliminate duplicates Z: 24 50.668 2.233 1.146 0.939 1.000 0.522 CB 1.532 26 residues pruned to eliminate duplicates Z: 23 50.235 2.288 1.109 0.954 1.000 0.682 CB 1.527 24 residues pruned to eliminate duplicates Z: 24 47.837 2.214 1.228 0.938 1.000 0.478 CB 1.407 24 residues pruned to eliminate duplicates Z: 27 49.045 2.192 1.220 0.830 1.000 0.423 CB 1.487 24 residues pruned to eliminate duplicates Z: 25 46.541 2.181 1.175 0.938 1.000 0.542 CB 1.393 25 residues pruned to eliminate duplicates Z: 28 42.726 2.145 1.125 0.833 0.926 0.370 CB 1.461 28 residues pruned to eliminate duplicates Z: 24 46.870 2.196 1.187 0.906 0.957 0.304 CB 1.513 24 residues pruned to eliminate duplicates Z: 29 37.285 2.062 1.149 0.768 0.893 0.393 CB 1.404 29 residues pruned to eliminate duplicates Z: 60 48.732 2.039 0.799 0.786 0.949 0.695 CB 1.417 46 residues pruned to eliminate duplicates Z: 26 51.045 2.230 1.228 0.866 1.000 0.680 CB 1.504 26 residues pruned to eliminate duplicates Z: 29 40.265 2.091 1.063 0.779 0.964 0.393 CB 1.430 29 residues pruned to eliminate duplicates Z: 68 56.037 2.055 0.881 0.789 0.985 0.731 CB 1.396 23 residues pruned to eliminate duplicates Z: 16 18.879 1.882 0.655 0.752 1.000 0.733 CB 1.250 16 residues pruned to eliminate duplicates Z: 67 53.428 2.074 0.847 0.799 0.955 0.652 CB 1.384 67 residues pruned to eliminate duplicates Z: 16 21.850 1.961 0.541 0.853 1.000 0.867 CB 1.380 16 residues pruned to eliminate duplicates Z: 32 29.384 1.998 0.515 0.769 0.968 0.710 CB 1.420 32 residues pruned to eliminate duplicates Z: 32 31.361 2.001 0.714 0.744 0.935 0.710 CB 1.410 32 residues pruned to eliminate duplicates Z: 16 19.581 1.909 0.632 0.735 0.933 0.867 CB 1.408 16 residues pruned to eliminate duplicates Z: 33 27.004 1.985 0.662 0.734 0.875 0.781 CB 1.340 33 residues pruned to eliminate duplicates Z: 16 23.703 1.959 0.787 0.774 1.000 0.733 CB 1.373 16 residues pruned to eliminate duplicates Z: 40 35.866 2.011 0.716 0.763 0.974 0.821 CB 1.353 40 residues pruned to eliminate duplicates Z: 34 23.174 1.972 0.378 0.695 0.879 0.727 CB 1.414 34 residues pruned to eliminate duplicates Z: 21 17.429 1.891 0.594 0.610 0.900 0.850 CB 1.295 21 residues pruned to eliminate duplicates Z: 54 42.785 2.006 0.712 0.740 0.887 0.642 CB 1.556 54 residues pruned to eliminate duplicates Z: 34 28.496 1.966 0.607 0.722 0.939 0.788 CB 1.368 34 residues pruned to eliminate duplicates Z: 42 35.150 1.947 0.673 0.737 1.000 0.805 CB 1.363 42 residues pruned to eliminate duplicates Z: 33 28.847 1.948 0.623 0.720 0.938 0.812 CB 1.410 33 residues pruned to eliminate duplicates Z: 34 26.776 1.923 0.576 0.699 1.000 0.727 CB 1.283 34 residues pruned to eliminate duplicates Z: 36 25.393 1.915 0.562 0.666 0.914 0.629 CB 1.346 36 residues pruned to eliminate duplicates Z: 32 30.816 1.973 0.724 0.745 0.935 0.613 CB 1.397 32 residues pruned to eliminate duplicates Z: 42 31.203 1.925 0.694 0.720 0.951 0.756 CB 1.288 42 residues pruned to eliminate duplicates Z: 41 34.250 1.976 0.602 0.762 1.000 0.675 CB 1.356 41 residues pruned to eliminate duplicates Z: 35 29.878 1.930 0.749 0.703 0.941 0.794 CB 1.340 35 residues pruned to eliminate duplicates Z: 41 32.347 1.981 0.533 0.766 0.975 0.750 CB 1.364 41 residues pruned to eliminate duplicates Z: 41 33.800 1.980 0.700 0.775 0.950 0.775 CB 1.311 41 residues pruned to eliminate duplicates Z: 34 30.027 1.939 0.638 0.737 0.970 0.667 CB 1.372 34 residues pruned to eliminate duplicates Z: 27 25.343 1.988 0.863 0.704 0.923 0.538 CB 1.208 27 residues pruned to eliminate duplicates Z: 76 62.419 2.173 0.840 0.775 0.920 0.560 CB 1.537 76 residues pruned to eliminate duplicates Z: 77 64.003 2.171 0.753 0.779 0.974 0.776 CB 1.549 77 residues pruned to eliminate duplicates Z: 78 56.348 2.142 0.696 0.746 0.948 0.727 CB 1.497 78 residues pruned to eliminate duplicates Z: 50 65.785 2.279 0.942 0.803 0.980 0.816 CB 1.664 50 residues pruned to eliminate duplicates Z: 49 66.803 2.308 0.880 0.863 0.979 0.729 CB 1.666 49 residues pruned to eliminate duplicates Z: 49 69.692 2.308 0.952 0.864 0.979 0.812 CB 1.672 49 residues pruned to eliminate duplicates Z: 49 67.586 2.305 0.933 0.819 0.979 0.812 CB 1.695 48 residues pruned to eliminate duplicates Z: 25 40.801 2.147 0.796 0.938 1.000 0.667 CB 1.502 25 residues pruned to eliminate duplicates Z: 50 63.774 2.283 0.892 0.820 0.980 0.673 CB 1.632 50 residues pruned to eliminate duplicates Z: 48 71.651 2.335 0.953 0.855 0.979 0.766 CB 1.728 48 residues pruned to eliminate duplicates Z: 25 37.883 2.179 0.582 0.954 1.000 0.750 CB 1.543 25 residues pruned to eliminate duplicates Z: 48 67.315 2.323 0.928 0.840 0.979 0.745 CB 1.671 48 residues pruned to eliminate duplicates Z: 48 70.157 2.332 1.006 0.858 0.957 0.702 CB 1.683 48 residues pruned to eliminate duplicates Z: 26 44.792 2.284 0.999 0.836 0.960 0.760 CB 1.530 26 residues pruned to eliminate duplicates Z: 50 69.101 2.274 0.985 0.843 0.980 0.612 CB 1.661 50 residues pruned to eliminate duplicates Z: 50 60.215 2.265 0.903 0.801 0.959 0.612 CB 1.599 50 residues pruned to eliminate duplicates Z: 51 69.746 2.241 1.042 0.827 0.980 0.520 CB 1.657 51 residues pruned to eliminate duplicates Z: 49 68.211 2.306 0.967 0.839 0.979 0.708 CB 1.656 49 residues pruned to eliminate duplicates Z: 50 70.696 2.294 1.073 0.846 0.959 0.694 CB 1.645 50 residues pruned to eliminate duplicates Z: 49 69.167 2.303 1.064 0.831 0.958 0.604 CB 1.647 49 residues pruned to eliminate duplicates Z: 50 69.692 2.276 1.049 0.840 0.980 0.633 CB 1.627 50 residues pruned to eliminate duplicates Z: 49 72.041 2.301 1.117 0.823 0.979 0.604 CB 1.648 49 residues pruned to eliminate duplicates Z: 25 50.021 2.168 1.208 0.949 1.000 0.417 CB 1.472 25 residues pruned to eliminate duplicates Z: 50 69.045 2.283 1.118 0.808 0.959 0.551 CB 1.627 50 residues pruned to eliminate duplicates Z: 50 71.450 2.286 1.128 0.851 0.959 0.531 CB 1.619 50 residues pruned to eliminate duplicates Z: 25 46.495 2.231 1.098 0.836 0.958 0.542 CB 1.583 25 residues pruned to eliminate duplicates Z: 49 72.312 2.319 1.010 0.859 0.979 0.583 CB 1.683 49 residues pruned to eliminate duplicates Z: 24 47.794 2.261 1.083 0.940 0.957 0.348 CB 1.536 24 residues pruned to eliminate duplicates Z: 49 72.037 2.304 1.079 0.858 0.958 0.604 CB 1.667 49 residues pruned to eliminate duplicates Z: 51 67.145 2.268 1.141 0.783 0.940 0.580 CB 1.621 51 residues pruned to eliminate duplicates Z: 49 72.421 2.307 1.065 0.860 0.979 0.583 CB 1.648 49 residues pruned to eliminate duplicates Z: 49 74.147 2.304 1.146 0.823 0.979 0.667 CB 1.671 49 residues pruned to eliminate duplicates Z: 49 71.566 2.309 1.026 0.861 0.979 0.667 CB 1.657 49 residues pruned to eliminate duplicates Z: 24 48.499 2.232 0.863 0.952 1.000 0.913 CA 1.674 24 residues pruned to eliminate duplicates Z: 49 70.022 2.295 1.035 0.867 0.979 0.500 CB 1.616 49 residues pruned to eliminate duplicates Z: 49 70.337 2.299 1.027 0.861 0.979 0.500 CB 1.636 49 residues pruned to eliminate duplicates Z: 49 77.582 2.314 1.202 0.866 0.979 0.625 CB 1.643 49 residues pruned to eliminate duplicates Z: 49 72.302 2.306 1.073 0.863 0.979 0.562 CB 1.635 49 residues pruned to eliminate duplicates Z: 23 54.220 2.296 0.964 0.937 1.000 0.636 CB 1.785 23 residues pruned to eliminate duplicates Z: 49 72.290 2.301 1.200 0.823 0.958 0.458 CB 1.626 49 residues pruned to eliminate duplicates Z: 49 62.073 2.237 1.103 0.783 0.938 0.417 CB 1.583 49 residues pruned to eliminate duplicates Z: 48 78.442 2.324 1.306 0.841 0.979 0.383 CB 1.626 48 residues pruned to eliminate duplicates Z: 48 75.037 2.326 1.210 0.838 0.979 0.511 CB 1.626 48 residues pruned to eliminate duplicates Z: 49 75.548 2.315 1.276 0.827 0.979 0.458 CB 1.593 49 residues pruned to eliminate duplicates Z: 50 70.885 2.278 1.271 0.805 0.959 0.510 CB 1.564 50 residues pruned to eliminate duplicates Z: 50 69.651 2.262 1.239 0.804 0.959 0.469 CB 1.570 50 residues pruned to eliminate duplicates Z: 48 78.198 2.327 1.292 0.842 0.979 0.404 CB 1.629 48 residues pruned to eliminate duplicates Z: 49 73.143 2.291 1.271 0.823 0.958 0.312 CB 1.600 49 residues pruned to eliminate duplicates Z: 49 71.090 2.290 1.235 0.822 0.958 0.333 CB 1.583 49 residues pruned to eliminate duplicates Z: 52 68.234 2.224 1.227 0.813 0.941 0.431 CB 1.561 52 residues pruned to eliminate duplicates Z: 49 70.905 2.299 1.216 0.859 0.917 0.396 CB 1.612 49 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 70 B: 49 CC for partial structure against native data = 48.70 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.497, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.677, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.698, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.702, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.708, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.712, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 550 peaks > 0.5 sigma used to seed fragment search Space for about 162 unique residues taking solvent into account 118 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 52.299 2.326 1.007 0.943 0.952 0.571 CB 1.779 B: 26 45.852 2.165 1.012 0.858 0.960 0.680 CB 1.615 23 residues pruned to eliminate duplicates C: 25 39.281 2.177 0.715 0.933 1.000 0.875 CB 1.498 D: 24 41.428 2.214 0.671 0.951 0.957 0.913 CA 1.683 24 residues pruned to eliminate duplicates E: 47 67.447 2.214 1.094 0.878 0.957 0.435 CB 1.628 50 residues pruned to eliminate duplicates F: 24 56.249 2.234 1.175 0.947 0.957 0.652 CB 1.744 24 residues pruned to eliminate duplicates G: 24 45.893 2.149 0.914 0.925 1.000 0.870 CA 1.633 24 residues pruned to eliminate duplicates H: 24 42.499 2.254 0.723 0.954 1.000 0.696 CB 1.569 24 residues pruned to eliminate duplicates I: 20 41.531 2.336 0.734 0.952 1.000 0.684 CB 1.620 20 residues pruned to eliminate duplicates J: 24 41.180 2.252 0.765 0.940 1.000 0.739 CB 1.500 24 residues pruned to eliminate duplicates K: 24 43.636 2.211 0.664 0.949 1.000 0.826 CA 1.707 24 residues pruned to eliminate duplicates L: 24 45.700 2.218 0.905 0.946 1.000 0.652 CB 1.560 24 residues pruned to eliminate duplicates M: 23 41.596 2.225 0.896 0.927 1.000 0.545 CB 1.473 23 residues pruned to eliminate duplicates N: 17 19.104 1.857 0.391 0.846 1.000 0.938 CB 1.374 O: 21 35.986 2.130 0.700 0.916 1.000 0.800 CB 1.570 P: 24 50.618 2.225 0.890 0.944 1.000 0.739 CA 1.738 24 residues pruned to eliminate duplicates Q: 21 38.078 2.133 0.744 0.920 1.000 0.800 CB 1.612 21 residues pruned to eliminate duplicates R: 24 35.175 2.186 0.536 0.943 0.957 0.870 CA 1.583 24 residues pruned to eliminate duplicates S: 24 36.489 2.171 0.573 0.949 1.000 0.826 CA 1.537 T: 23 43.443 2.242 0.897 0.950 0.955 0.455 CB 1.573 23 residues pruned to eliminate duplicates U: 25 42.000 2.130 0.930 0.937 1.000 0.667 CB 1.451 24 residues pruned to eliminate duplicates V: 24 42.231 2.194 0.912 0.940 1.000 0.739 CB 1.457 24 residues pruned to eliminate duplicates W: 24 33.585 2.189 0.430 0.944 1.000 0.870 CA 1.549 24 residues pruned to eliminate duplicates X: 25 39.347 2.156 0.783 0.945 0.958 0.875 CB 1.509 25 residues pruned to eliminate duplicates Y: 24 45.629 2.189 1.026 0.956 1.000 0.696 CB 1.474 24 residues pruned to eliminate duplicates Z: 25 47.002 2.173 1.081 0.941 1.000 0.417 CB 1.472 25 residues pruned to eliminate duplicates Z: 24 46.970 2.203 1.091 0.952 1.000 0.696 CB 1.464 25 residues pruned to eliminate duplicates Z: 17 19.787 1.832 0.451 0.875 1.000 0.875 CB 1.354 17 residues pruned to eliminate duplicates Z: 25 33.437 2.138 0.454 0.937 1.000 0.833 CA 1.527 25 residues pruned to eliminate duplicates Z: 12 16.039 1.962 0.569 0.784 0.909 0.636 CB 1.346 12 residues pruned to eliminate duplicates Z: 24 63.916 2.240 1.363 0.954 1.000 0.565 CB 1.732 24 residues pruned to eliminate duplicates Z: 23 50.213 2.318 0.986 0.955 1.000 0.545 CB 1.598 23 residues pruned to eliminate duplicates Z: 20 30.527 2.145 0.520 0.914 1.000 0.737 CB 1.519 20 residues pruned to eliminate duplicates Z: 23 43.149 2.279 0.636 0.940 1.000 0.818 CB 1.713 23 residues pruned to eliminate duplicates Z: 24 45.417 2.178 0.947 0.927 1.000 0.348 CB 1.565 24 residues pruned to eliminate duplicates Z: 21 32.093 2.086 0.577 0.928 1.000 0.900 CA 1.528 21 residues pruned to eliminate duplicates Z: 20 36.406 2.054 1.022 0.911 0.947 0.737 CA 1.505 20 residues pruned to eliminate duplicates Z: 20 38.523 2.151 0.793 0.910 1.000 0.737 CB 1.626 20 residues pruned to eliminate duplicates Z: 24 45.665 2.209 0.965 0.933 1.000 0.609 CB 1.532 24 residues pruned to eliminate duplicates Z: 22 62.675 2.378 1.159 0.946 1.000 0.571 CB 1.842 22 residues pruned to eliminate duplicates Z: 17 19.007 1.835 0.418 0.837 1.000 0.688 CB 1.365 17 residues pruned to eliminate duplicates Z: 24 47.328 2.249 1.045 0.940 1.000 0.391 CB 1.490 24 residues pruned to eliminate duplicates Z: 24 46.827 2.203 1.051 0.940 1.000 0.652 CB 1.501 24 residues pruned to eliminate duplicates Z: 25 43.519 2.146 0.980 0.927 1.000 0.750 CB 1.465 25 residues pruned to eliminate duplicates Z: 25 40.190 2.147 0.859 0.932 1.000 0.833 CB 1.436 24 residues pruned to eliminate duplicates Z: 24 44.569 2.206 0.993 0.931 1.000 0.826 CB 1.477 25 residues pruned to eliminate duplicates Z: 20 39.637 2.140 0.944 0.920 1.000 0.526 CB 1.540 20 residues pruned to eliminate duplicates Z: 25 47.434 2.160 1.173 0.942 1.000 0.667 CB 1.431 25 residues pruned to eliminate duplicates Z: 24 44.277 2.215 0.722 0.940 1.000 0.913 CA 1.681 24 residues pruned to eliminate duplicates Z: 24 58.545 2.246 1.193 0.958 1.000 0.696 CA 1.700 24 residues pruned to eliminate duplicates Z: 25 40.673 2.143 0.942 0.940 1.000 0.750 CB 1.385 25 residues pruned to eliminate duplicates Z: 21 35.352 2.148 0.811 0.875 1.000 0.700 CB 1.477 22 residues pruned to eliminate duplicates Z: 21 34.831 2.144 0.591 0.901 1.000 0.900 CA 1.629 21 residues pruned to eliminate duplicates Z: 23 50.114 2.262 1.071 0.953 1.000 0.727 CB 1.570 23 residues pruned to eliminate duplicates Z: 25 40.559 2.149 0.762 0.945 1.000 0.750 CB 1.513 25 residues pruned to eliminate duplicates Z: 24 58.829 2.211 1.211 0.962 1.000 0.261 CB 1.717 24 residues pruned to eliminate duplicates Z: 25 40.107 2.157 0.825 0.933 1.000 0.833 CB 1.451 25 residues pruned to eliminate duplicates Z: 16 22.010 1.892 0.615 0.864 1.000 0.733 CB 1.363 16 residues pruned to eliminate duplicates Z: 21 43.863 2.148 1.040 0.927 1.000 0.750 CB 1.568 20 residues pruned to eliminate duplicates Z: 23 44.058 2.241 0.831 0.948 1.000 0.864 CB 1.580 23 residues pruned to eliminate duplicates Z: 24 42.211 2.229 0.696 0.952 1.000 0.913 CA 1.603 24 residues pruned to eliminate duplicates Z: 24 37.342 2.194 0.631 0.944 1.000 0.913 CB 1.507 24 residues pruned to eliminate duplicates Z: 24 52.009 2.270 1.134 0.959 1.000 0.391 CB 1.534 24 residues pruned to eliminate duplicates Z: 24 32.344 2.178 0.437 0.939 1.000 0.913 CA 1.498 24 residues pruned to eliminate duplicates Z: 25 36.435 2.128 0.703 0.936 1.000 0.958 CB 1.429 25 residues pruned to eliminate duplicates Z: 24 30.554 2.156 0.401 0.925 0.957 0.783 CA 1.547 24 residues pruned to eliminate duplicates Z: 25 45.637 2.162 1.130 0.943 1.000 0.750 CB 1.401 25 residues pruned to eliminate duplicates Z: 20 39.212 2.157 0.820 0.934 1.000 0.789 CA 1.598 20 residues pruned to eliminate duplicates Z: 24 48.361 2.207 1.154 0.952 1.000 0.565 CB 1.461 24 residues pruned to eliminate duplicates Z: 24 36.302 2.248 0.475 0.956 1.000 0.826 CB 1.568 24 residues pruned to eliminate duplicates Z: 24 38.230 2.186 0.524 0.929 1.000 0.870 CA 1.674 24 residues pruned to eliminate duplicates Z: 24 47.303 2.239 1.107 0.943 0.957 0.304 CB 1.515 24 residues pruned to eliminate duplicates Z: 25 43.645 2.185 0.806 0.934 1.000 0.833 CB 1.574 25 residues pruned to eliminate duplicates Z: 23 50.571 2.234 1.210 0.942 1.000 0.500 CB 1.515 24 residues pruned to eliminate duplicates Z: 17 39.718 2.259 0.982 0.954 1.000 0.750 CB 1.525 17 residues pruned to eliminate duplicates Z: 24 30.606 2.132 0.410 0.951 1.000 1.000 CA 1.463 24 residues pruned to eliminate duplicates Z: 10 21.829 2.028 0.857 0.898 0.889 0.556 CB 1.555 10 residues pruned to eliminate duplicates Z: 20 39.546 2.175 0.954 0.928 0.947 0.789 CB 1.578 20 residues pruned to eliminate duplicates Z: 21 37.496 2.116 0.878 0.932 0.950 0.600 CB 1.551 21 residues pruned to eliminate duplicates Z: 24 51.682 2.211 1.170 0.952 1.000 0.435 CB 1.547 24 residues pruned to eliminate duplicates Z: 11 14.022 2.095 0.077 0.861 1.000 0.800 CB 1.444 11 residues pruned to eliminate duplicates Z: 43 34.027 1.992 0.551 0.740 0.976 0.810 CB 1.404 42 residues pruned to eliminate duplicates Z: 25 46.098 2.170 1.056 0.951 1.000 0.500 CB 1.453 25 residues pruned to eliminate duplicates Z: 19 34.923 2.170 0.625 0.932 1.000 0.944 CA 1.630 19 residues pruned to eliminate duplicates Z: 21 40.816 2.096 0.921 0.937 1.000 0.600 CB 1.578 21 residues pruned to eliminate duplicates Z: 24 43.564 2.176 1.150 0.937 1.000 0.652 CB 1.351 24 residues pruned to eliminate duplicates Z: 24 35.273 2.188 0.624 0.937 1.000 0.870 CA 1.440 24 residues pruned to eliminate duplicates Z: 24 36.341 2.185 0.719 0.913 1.000 0.826 CB 1.427 24 residues pruned to eliminate duplicates Z: 22 40.480 2.245 0.921 0.904 0.952 0.667 CB 1.532 22 residues pruned to eliminate duplicates Z: 22 44.363 2.239 1.147 0.955 0.952 0.714 CB 1.453 22 residues pruned to eliminate duplicates Z: 23 45.064 2.243 1.003 0.931 1.000 0.455 CB 1.494 23 residues pruned to eliminate duplicates Z: 20 26.369 2.098 0.530 0.899 0.895 0.737 CB 1.506 20 residues pruned to eliminate duplicates Z: 24 34.975 2.226 0.465 0.934 1.000 0.913 CB 1.559 24 residues pruned to eliminate duplicates Z: 7 4.091 1.337 0.318 0.539 0.833 0.667 O 1.094 7 residues pruned to eliminate duplicates Z: 24 40.173 2.211 0.625 0.929 0.957 0.826 CA 1.706 24 residues pruned to eliminate duplicates Z: 36 61.177 2.327 1.277 0.794 0.971 0.429 CB 1.552 35 residues pruned to eliminate duplicates Z: 8 12.542 2.018 0.354 0.891 1.000 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 23 48.113 2.264 1.113 0.962 1.000 0.409 CB 1.467 23 residues pruned to eliminate duplicates Z: 21 41.508 2.132 1.018 0.945 0.950 0.700 CB 1.572 21 residues pruned to eliminate duplicates Z: 8 3.025 1.354 0.689 0.250 0.714 0.429 CB 0.933 Z: 21 37.767 2.167 0.698 0.871 0.950 0.850 CA 1.762 21 residues pruned to eliminate duplicates Z: 12 25.082 2.028 0.921 0.934 1.000 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 24 64.727 2.258 1.405 0.967 1.000 0.435 CB 1.695 24 residues pruned to eliminate duplicates Z: 23 59.179 2.259 1.246 0.951 1.000 0.500 CB 1.714 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 19.324 1.986 0.644 0.857 1.000 0.917 CB 1.259 13 residues pruned to eliminate duplicates Z: 34 30.133 1.959 0.625 0.716 0.939 0.788 CB 1.442 34 residues pruned to eliminate duplicates Z: 41 38.542 2.048 0.582 0.776 1.000 0.825 CB 1.475 41 residues pruned to eliminate duplicates Z: 15 26.015 1.956 0.875 0.852 1.000 0.643 CB 1.402 16 residues pruned to eliminate duplicates Z: 17 22.362 1.886 0.701 0.833 0.938 0.750 CB 1.395 17 residues pruned to eliminate duplicates Z: 16 20.502 1.936 0.610 0.780 1.000 0.733 CB 1.327 16 residues pruned to eliminate duplicates Z: 15 18.550 1.897 0.712 0.723 0.929 0.643 CB 1.344 15 residues pruned to eliminate duplicates Z: 72 47.798 2.046 0.629 0.757 0.944 0.732 CB 1.435 66 residues pruned to eliminate duplicates Z: 16 21.548 1.916 0.740 0.833 0.933 0.533 CB 1.341 16 residues pruned to eliminate duplicates Z: 15 19.310 1.965 0.796 0.811 0.857 0.286 CB 1.302 15 residues pruned to eliminate duplicates Z: 43 34.655 1.999 0.568 0.734 0.976 0.714 CB 1.417 43 residues pruned to eliminate duplicates Z: 42 39.535 2.027 0.680 0.750 1.000 0.805 CB 1.451 40 residues pruned to eliminate duplicates Z: 18 21.608 1.915 0.722 0.741 1.000 0.588 CB 1.281 20 residues pruned to eliminate duplicates Z: 18 19.884 1.925 0.763 0.695 0.941 0.529 CB 1.264 18 residues pruned to eliminate duplicates Z: 44 34.150 1.964 0.596 0.711 0.977 0.767 CB 1.405 44 residues pruned to eliminate duplicates Z: 42 33.566 2.026 0.532 0.748 0.951 0.780 CB 1.423 42 residues pruned to eliminate duplicates Z: 71 50.633 2.051 0.740 0.770 0.957 0.700 CB 1.395 68 residues pruned to eliminate duplicates Z: 21 40.679 2.145 0.921 0.904 1.000 0.700 CB 1.572 21 residues pruned to eliminate duplicates Z: 34 32.946 1.954 0.772 0.723 1.000 0.667 CB 1.354 34 residues pruned to eliminate duplicates Z: 71 52.812 2.052 0.762 0.766 0.957 0.771 CB 1.440 70 residues pruned to eliminate duplicates Z: 21 44.695 2.157 0.995 0.934 1.000 0.750 CB 1.620 21 residues pruned to eliminate duplicates Z: 73 48.374 2.024 0.708 0.746 0.972 0.722 CB 1.361 73 residues pruned to eliminate duplicates Z: 42 38.208 2.012 0.753 0.743 0.976 0.780 CB 1.395 42 residues pruned to eliminate duplicates Z: 43 36.217 1.984 0.695 0.733 0.976 0.667 CB 1.380 41 residues pruned to eliminate duplicates Z: 20 43.709 2.186 1.045 0.936 1.000 0.737 CB 1.562 20 residues pruned to eliminate duplicates Z: 43 38.246 2.001 0.747 0.739 0.976 0.738 CB 1.395 44 residues pruned to eliminate duplicates Z: 21 38.458 2.132 0.929 0.919 0.950 0.800 CB 1.551 21 residues pruned to eliminate duplicates Z: 43 37.905 2.002 0.757 0.736 0.976 0.810 CB 1.377 43 residues pruned to eliminate duplicates Z: 20 41.578 2.160 0.941 0.932 1.000 0.842 CB 1.589 20 residues pruned to eliminate duplicates Z: 43 39.334 2.020 0.733 0.738 1.000 0.762 CB 1.400 43 residues pruned to eliminate duplicates Z: 21 42.193 2.159 0.913 0.941 1.000 0.700 CB 1.584 21 residues pruned to eliminate duplicates Z: 42 41.707 2.036 0.776 0.760 1.000 0.780 CB 1.429 42 residues pruned to eliminate duplicates Z: 74 45.630 2.002 0.645 0.733 0.959 0.712 CB 1.372 74 residues pruned to eliminate duplicates Z: 73 47.997 2.014 0.700 0.750 0.958 0.722 CB 1.379 73 residues pruned to eliminate duplicates Z: 72 56.090 2.055 0.828 0.757 0.986 0.704 CB 1.429 72 residues pruned to eliminate duplicates Z: 70 56.513 2.074 0.815 0.774 0.971 0.768 CB 1.461 71 residues pruned to eliminate duplicates Z: 24 35.009 2.120 0.750 0.855 0.957 0.739 CA 1.519 24 residues pruned to eliminate duplicates Z: 69 43.750 1.999 0.666 0.715 0.926 0.691 CB 1.415 21 residues pruned to eliminate duplicates Z: 24 42.642 2.205 0.911 0.941 1.000 0.870 CB 1.464 24 residues pruned to eliminate duplicates Z: 71 49.957 2.031 0.710 0.755 0.971 0.714 CB 1.410 47 residues pruned to eliminate duplicates Z: 25 37.151 2.165 0.691 0.924 1.000 0.708 CB 1.454 25 residues pruned to eliminate duplicates Z: 31 35.231 2.035 0.924 0.813 0.900 0.700 CB 1.390 31 residues pruned to eliminate duplicates Z: 45 40.928 2.010 0.781 0.807 0.955 0.727 CB 1.382 45 residues pruned to eliminate duplicates Z: 32 38.068 2.069 0.836 0.788 0.968 0.645 CB 1.443 32 residues pruned to eliminate duplicates Z: 60 49.237 2.048 0.817 0.763 0.949 0.695 CB 1.437 60 residues pruned to eliminate duplicates Z: 30 40.079 2.066 1.014 0.815 0.931 0.655 CB 1.462 30 residues pruned to eliminate duplicates Z: 45 43.554 2.025 0.874 0.804 0.955 0.705 CB 1.391 45 residues pruned to eliminate duplicates Z: 71 49.472 2.010 0.824 0.731 0.957 0.643 CB 1.369 71 residues pruned to eliminate duplicates Z: 73 51.319 1.986 0.877 0.763 0.958 0.597 CB 1.341 73 residues pruned to eliminate duplicates Z: 30 38.739 2.044 1.031 0.810 0.931 0.552 CB 1.421 30 residues pruned to eliminate duplicates Z: 72 56.191 2.042 0.901 0.767 0.972 0.535 CB 1.396 72 residues pruned to eliminate duplicates Z: 28 44.932 2.148 1.114 0.833 0.963 0.630 CB 1.483 28 residues pruned to eliminate duplicates Z: 72 54.006 2.041 0.823 0.765 0.986 0.577 CB 1.381 72 residues pruned to eliminate duplicates Z: 72 53.639 2.042 0.833 0.771 0.958 0.535 CB 1.398 72 residues pruned to eliminate duplicates Z: 23 48.168 2.236 1.108 0.956 1.000 0.318 CB 1.497 23 residues pruned to eliminate duplicates Z: 71 54.105 2.051 0.863 0.778 0.957 0.529 CB 1.384 72 residues pruned to eliminate duplicates Z: 24 47.646 2.189 1.261 0.926 1.000 0.391 CB 1.407 24 residues pruned to eliminate duplicates Z: 31 41.227 2.064 1.084 0.816 0.933 0.633 CB 1.425 31 residues pruned to eliminate duplicates Z: 30 40.029 2.060 1.027 0.796 0.931 0.517 CB 1.475 30 residues pruned to eliminate duplicates Z: 71 57.061 2.052 0.888 0.770 0.986 0.600 CB 1.407 71 residues pruned to eliminate duplicates Z: 72 54.895 2.036 0.903 0.750 0.958 0.521 CB 1.405 71 residues pruned to eliminate duplicates Z: 27 46.505 2.150 1.271 0.855 0.962 0.654 CB 1.434 27 residues pruned to eliminate duplicates Z: 70 52.602 2.041 0.808 0.765 0.957 0.638 CB 1.419 73 residues pruned to eliminate duplicates Z: 22 16.822 1.732 0.506 0.691 0.952 0.571 CB 1.241 22 residues pruned to eliminate duplicates Z: 67 46.378 2.007 0.783 0.715 0.970 0.682 CB 1.353 67 residues pruned to eliminate duplicates Z: 50 61.325 2.271 0.832 0.799 0.980 0.796 CB 1.654 48 residues pruned to eliminate duplicates Z: 25 45.332 2.292 0.913 0.873 0.958 0.875 CB 1.604 26 residues pruned to eliminate duplicates Z: 19 37.545 2.336 0.666 0.948 1.000 0.944 CA 1.571 19 residues pruned to eliminate duplicates Z: 49 65.121 2.309 0.948 0.821 0.938 0.667 CB 1.688 49 residues pruned to eliminate duplicates Z: 48 69.676 2.333 0.945 0.854 0.979 0.681 CB 1.690 48 residues pruned to eliminate duplicates Z: 25 40.053 2.170 0.680 0.941 1.000 0.833 CB 1.557 25 residues pruned to eliminate duplicates Z: 49 66.354 2.302 0.974 0.848 0.958 0.646 CB 1.632 49 residues pruned to eliminate duplicates Z: 25 45.705 2.179 0.891 0.937 1.000 0.667 CB 1.575 25 residues pruned to eliminate duplicates Z: 50 67.115 2.284 1.006 0.812 0.959 0.755 CB 1.663 50 residues pruned to eliminate duplicates Z: 49 69.380 2.300 0.971 0.839 0.979 0.604 CB 1.685 49 residues pruned to eliminate duplicates Z: 25 44.859 2.171 0.974 0.947 1.000 0.500 CB 1.477 25 residues pruned to eliminate duplicates Z: 48 62.380 2.294 0.859 0.823 0.957 0.681 CB 1.684 48 residues pruned to eliminate duplicates Z: 50 69.020 2.290 0.999 0.819 0.980 0.592 CB 1.667 51 residues pruned to eliminate duplicates Z: 23 43.363 2.258 0.915 0.942 0.955 0.682 CB 1.553 23 residues pruned to eliminate duplicates Z: 50 70.067 2.275 1.066 0.829 0.959 0.714 CB 1.671 50 residues pruned to eliminate duplicates Z: 50 65.338 2.265 1.027 0.805 0.959 0.592 CB 1.624 50 residues pruned to eliminate duplicates Z: 49 67.922 2.297 1.117 0.839 0.917 0.521 CB 1.643 49 residues pruned to eliminate duplicates Z: 24 53.816 2.294 1.166 0.944 1.000 0.696 CB 1.564 24 residues pruned to eliminate duplicates Z: 49 71.243 2.301 1.157 0.828 0.958 0.562 CB 1.627 49 residues pruned to eliminate duplicates Z: 23 51.103 2.300 1.201 0.952 0.955 0.455 CB 1.553 23 residues pruned to eliminate duplicates Z: 50 70.620 2.278 1.143 0.821 0.959 0.633 CB 1.632 50 residues pruned to eliminate duplicates Z: 48 71.626 2.333 1.040 0.840 0.979 0.702 CB 1.674 48 residues pruned to eliminate duplicates Z: 24 52.775 2.280 1.204 0.947 1.000 0.304 CB 1.514 24 residues pruned to eliminate duplicates Z: 77 63.167 2.132 0.935 0.743 0.947 0.539 CB 1.491 121 residues pruned to eliminate duplicates Z: 48 69.958 2.283 1.043 0.892 0.957 0.511 CB 1.642 48 residues pruned to eliminate duplicates Z: 49 72.452 2.299 1.160 0.827 0.958 0.542 CB 1.656 49 residues pruned to eliminate duplicates Z: 26 41.827 2.179 0.763 0.848 0.960 0.800 CB 1.682 26 residues pruned to eliminate duplicates Z: 49 70.169 2.291 1.061 0.839 0.979 0.771 CB 1.636 49 residues pruned to eliminate duplicates Z: 51 66.446 2.260 1.047 0.823 0.940 0.620 CB 1.633 51 residues pruned to eliminate duplicates Z: 49 70.580 2.304 1.103 0.824 0.979 0.479 CB 1.622 49 residues pruned to eliminate duplicates Z: 50 70.082 2.268 1.075 0.842 0.980 0.633 CB 1.618 50 residues pruned to eliminate duplicates Z: 48 75.290 2.340 1.151 0.842 0.979 0.702 CB 1.662 48 residues pruned to eliminate duplicates Z: 24 57.065 2.239 1.136 0.955 1.000 0.696 CA 1.710 24 residues pruned to eliminate duplicates Z: 50 67.789 2.293 1.057 0.800 0.959 0.571 CB 1.646 50 residues pruned to eliminate duplicates Z: 48 73.776 2.333 1.090 0.859 0.979 0.574 CB 1.659 48 residues pruned to eliminate duplicates Z: 49 76.684 2.305 1.293 0.844 0.958 0.458 CB 1.626 49 residues pruned to eliminate duplicates Z: 24 57.416 2.211 1.194 0.936 1.000 0.391 CB 1.718 24 residues pruned to eliminate duplicates Z: 47 65.211 2.254 1.200 0.791 0.913 0.478 CB 1.645 47 residues pruned to eliminate duplicates Z: 50 70.232 2.289 1.178 0.826 0.939 0.469 CB 1.617 50 residues pruned to eliminate duplicates Z: 48 78.705 2.322 1.299 0.867 0.979 0.255 CB 1.608 48 residues pruned to eliminate duplicates Z: 25 58.550 2.178 1.330 0.951 1.000 0.625 CB 1.623 25 residues pruned to eliminate duplicates Z: 49 75.376 2.304 1.278 0.856 0.958 0.396 CB 1.595 49 residues pruned to eliminate duplicates Z: 50 71.675 2.255 1.205 0.847 0.980 0.551 CB 1.560 50 residues pruned to eliminate duplicates Z: 77 59.606 2.119 1.021 0.741 0.908 0.487 CB 1.418 77 residues pruned to eliminate duplicates Z: 54 64.664 2.210 1.147 0.770 0.943 0.434 CB 1.562 54 residues pruned to eliminate duplicates Z: 52 72.084 2.245 1.258 0.810 0.961 0.569 CB 1.582 52 residues pruned to eliminate duplicates Z: 50 75.359 2.261 1.310 0.850 0.980 0.408 CB 1.559 50 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 118 CC for partial structure against native data = 48.21 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.492, Connect. = 0.739 for dens.mod. cycle 1 TimeTaking 28.65