++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:25:18 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: ./2o3l-2.0-parrot-hancs/2o3l-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2o3l-2.0-parrot-hancs/2o3l-2.0-parrot-hancs.ins Phases from ./2o3l-2.0-parrot-hancs/2o3l-2.0-parrot-hancs.phi Native data from ./2o3l-2.0-parrot-hancs/2o3l-2.0-parrot-hancs.hkl Listing output to ./2o3l-2.0-parrot-hancs/2o3l-2.0-parrot-hancs.lst Phases output to ./2o3l-2.0-parrot-hancs/2o3l-2.0-parrot-hancs.phs Poly-Ala trace output to ./2o3l-2.0-parrot-hancs/2o3l-2.0-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 32 2 1 Allowed origin shift code: 10 15409 Reflections read from file ./2o3l-2.0-parrot-hancs/2o3l-2.0-parrot-hancs.phi 15409 Reflections read from file ./2o3l-2.0-parrot-hancs/2o3l-2.0-parrot-hancs.hkl 15409 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000084h^2 -0.000084k^2 +0.000074l^2 +0.000000kl +0.000000hl -0.000084hk 7 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 26 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.746 = 0.300, Contrast = 0.395, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.779, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.796, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.809, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.811, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.810, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.810, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 700 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 46.287 2.260 1.072 0.925 0.944 0.889 CA 1.732 B: 21 52.985 2.239 1.283 0.952 1.000 0.750 CB 1.595 C: 19 41.960 2.260 0.955 0.896 1.000 0.833 CA 1.603 D: 19 42.787 2.212 1.223 0.906 0.944 0.778 CA 1.544 19 residues pruned to eliminate duplicates E: 20 47.782 2.228 1.401 0.933 0.947 0.632 CB 1.509 18 residues pruned to eliminate duplicates F: 22 46.165 2.190 1.066 0.880 0.952 0.714 CA 1.695 22 residues pruned to eliminate duplicates G: 19 55.160 2.320 1.298 0.920 1.000 0.778 CA 1.718 21 residues pruned to eliminate duplicates H: 17 47.389 2.330 1.153 0.908 1.000 0.812 CA 1.677 17 residues pruned to eliminate duplicates I: 19 44.664 2.283 1.194 0.909 0.944 0.833 CA 1.579 19 residues pruned to eliminate duplicates J: 21 39.796 2.176 0.914 0.872 0.950 0.750 CA 1.639 21 residues pruned to eliminate duplicates K: 18 42.919 2.289 1.348 0.874 0.882 0.471 CB 1.598 18 residues pruned to eliminate duplicates L: 22 48.843 2.178 1.249 0.958 1.000 0.714 CB 1.493 22 residues pruned to eliminate duplicates M: 20 53.151 2.259 1.357 0.898 0.947 0.579 CB 1.730 19 residues pruned to eliminate duplicates N: 21 47.714 2.299 1.194 0.961 1.000 0.650 CB 1.448 21 residues pruned to eliminate duplicates O: 21 51.732 2.306 1.112 0.956 1.000 0.850 CB 1.631 21 residues pruned to eliminate duplicates P: 22 46.472 2.281 1.033 0.945 1.000 0.714 CB 1.513 22 residues pruned to eliminate duplicates Q: 18 39.596 2.306 0.865 0.918 1.000 0.882 CA 1.574 18 residues pruned to eliminate duplicates R: 19 35.271 2.200 0.905 0.893 0.944 0.833 CA 1.508 19 residues pruned to eliminate duplicates S: 19 49.590 2.300 1.320 0.901 0.944 0.889 CA 1.656 19 residues pruned to eliminate duplicates T: 22 44.745 2.178 0.884 0.961 1.000 0.810 CB 1.629 22 residues pruned to eliminate duplicates U: 20 40.372 2.277 0.808 0.951 1.000 0.737 CB 1.550 20 residues pruned to eliminate duplicates V: 20 47.367 2.242 1.224 0.923 0.947 0.737 CB 1.617 20 residues pruned to eliminate duplicates W: 19 55.605 2.358 1.419 0.924 0.944 0.944 CA 1.708 20 residues pruned to eliminate duplicates X: 22 45.924 2.295 1.056 0.953 1.000 0.714 CB 1.462 22 residues pruned to eliminate duplicates Y: 19 52.422 2.202 1.540 0.909 1.000 0.778 CA 1.568 19 residues pruned to eliminate duplicates Z: 24 34.011 2.037 0.776 0.888 1.000 0.739 CB 1.412 Z: 11 18.032 1.939 0.425 0.873 1.000 0.700 CA 1.503 Z: 21 38.919 2.252 0.631 0.943 1.000 0.850 CB 1.642 21 residues pruned to eliminate duplicates Z: 22 27.959 2.065 0.459 0.932 0.952 0.905 CA 1.485 22 residues pruned to eliminate duplicates Z: 21 54.195 2.322 1.222 0.956 1.000 0.700 CB 1.613 21 residues pruned to eliminate duplicates Z: 22 35.576 2.177 0.612 0.940 1.000 0.905 CA 1.536 21 residues pruned to eliminate duplicates Z: 18 37.375 2.278 0.906 0.904 1.000 0.882 CA 1.487 18 residues pruned to eliminate duplicates Z: 23 50.055 2.164 1.399 0.947 1.000 0.636 CB 1.421 22 residues pruned to eliminate duplicates Z: 19 35.976 2.246 0.707 0.908 1.000 0.944 CA 1.571 19 residues pruned to eliminate duplicates Z: 23 46.171 2.164 1.080 0.941 1.000 1.000 CB 1.518 24 residues pruned to eliminate duplicates Z: 20 38.648 2.115 1.050 0.895 1.000 0.895 CA 1.467 20 residues pruned to eliminate duplicates Z: 11 21.186 1.929 0.625 0.903 1.000 0.800 CA 1.523 11 residues pruned to eliminate duplicates Z: 31 46.234 2.209 1.180 0.798 0.933 0.400 CB 1.446 23 residues pruned to eliminate duplicates Z: 20 43.363 2.178 0.991 0.914 1.000 0.842 CA 1.622 20 residues pruned to eliminate duplicates Z: 22 46.986 2.191 1.234 0.947 1.000 0.762 CB 1.448 22 residues pruned to eliminate duplicates Z: 23 37.973 2.131 1.139 0.927 0.955 0.955 CB 1.304 23 residues pruned to eliminate duplicates Z: 23 36.226 2.120 0.949 0.918 0.955 0.864 CB 1.381 23 residues pruned to eliminate duplicates Z: 19 37.530 2.230 0.974 0.898 0.889 0.833 CA 1.616 19 residues pruned to eliminate duplicates Z: 19 51.365 2.303 1.310 0.910 0.944 0.722 CA 1.708 19 residues pruned to eliminate duplicates Z: 6 16.016 2.181 0.654 0.826 1.000 1.000 CA 1.498 6 residues pruned to eliminate duplicates Z: 14 14.471 1.846 0.490 0.713 0.846 0.692 CB 1.422 12 residues pruned to eliminate duplicates Z: 19 41.005 2.186 1.103 0.888 1.000 0.778 CA 1.515 19 residues pruned to eliminate duplicates Z: 20 42.953 2.204 0.953 0.927 1.000 0.842 CA 1.605 20 residues pruned to eliminate duplicates Z: 19 42.043 2.231 1.038 0.912 0.944 0.889 CA 1.635 19 residues pruned to eliminate duplicates Z: 22 42.629 2.219 1.181 0.950 0.952 0.762 CB 1.392 22 residues pruned to eliminate duplicates Z: 13 26.778 2.100 0.805 0.916 1.000 0.833 CA 1.441 Z: 8 14.688 1.806 1.101 0.750 0.857 0.714 CB 1.366 Z: 13 24.492 2.115 0.573 0.925 1.000 0.833 CA 1.491 13 residues pruned to eliminate duplicates Z: 22 41.487 2.163 1.023 0.942 1.000 0.857 CB 1.435 22 residues pruned to eliminate duplicates Z: 20 48.086 2.230 1.451 0.844 0.947 0.789 CA 1.585 20 residues pruned to eliminate duplicates Z: 23 33.572 2.114 0.784 0.919 1.000 0.864 CB 1.338 23 residues pruned to eliminate duplicates Z: 19 44.178 2.274 0.957 0.907 1.000 0.889 CA 1.663 19 residues pruned to eliminate duplicates Z: 18 48.727 2.332 1.295 0.900 0.941 0.941 CA 1.676 18 residues pruned to eliminate duplicates Z: 23 34.052 2.233 0.429 0.942 1.000 0.955 CB 1.578 21 residues pruned to eliminate duplicates Z: 36 49.498 2.211 1.180 0.731 0.971 0.657 CB 1.452 34 residues pruned to eliminate duplicates Z: 21 49.188 2.214 1.281 0.940 1.000 0.750 CB 1.512 21 residues pruned to eliminate duplicates Z: 23 45.629 2.170 1.090 0.942 1.000 0.864 CB 1.487 23 residues pruned to eliminate duplicates Z: 20 44.647 2.246 1.068 0.911 0.947 0.684 CA 1.650 20 residues pruned to eliminate duplicates Z: 7 9.977 1.716 0.590 0.754 1.000 0.500 CA 1.191 7 residues pruned to eliminate duplicates Z: 23 36.837 2.223 0.657 0.945 0.955 0.909 CB 1.545 23 residues pruned to eliminate duplicates Z: 13 22.780 2.090 0.613 0.916 0.917 0.917 CA 1.504 13 residues pruned to eliminate duplicates Z: 12 26.231 2.323 0.500 0.945 1.000 1.000 CA 1.571 14 residues pruned to eliminate duplicates Z: 8 15.592 1.637 1.228 0.759 1.000 0.429 CA 1.283 7 residues pruned to eliminate duplicates Z: 22 29.919 2.132 0.618 0.902 0.905 0.667 CB 1.492 22 residues pruned to eliminate duplicates Z: 7 16.788 2.022 1.036 0.786 1.000 0.833 CA 1.294 8 residues pruned to eliminate duplicates Z: 13 26.001 2.057 0.870 0.929 1.000 1.000 CA 1.365 13 residues pruned to eliminate duplicates Z: 11 10.411 1.793 0.759 0.804 0.700 0.600 CB 1.144 Z: 22 47.706 2.208 1.245 0.942 1.000 0.667 CB 1.457 22 residues pruned to eliminate duplicates Z: 23 43.210 2.152 1.046 0.917 1.000 0.773 CB 1.477 23 residues pruned to eliminate duplicates Z: 21 45.083 2.231 1.080 0.954 1.000 0.900 CB 1.494 21 residues pruned to eliminate duplicates Z: 11 15.093 1.847 0.633 0.862 0.900 0.900 CB 1.291 11 residues pruned to eliminate duplicates Z: 13 23.845 2.054 0.816 0.895 1.000 0.583 CA 1.322 13 residues pruned to eliminate duplicates Z: 13 24.200 2.070 0.701 0.907 1.000 0.917 CA 1.410 13 residues pruned to eliminate duplicates Z: 62 68.563 2.241 1.168 0.774 0.934 0.770 CB 1.517 63 residues pruned to eliminate duplicates Z: 37 46.935 2.172 1.136 0.710 0.944 0.639 CB 1.475 37 residues pruned to eliminate duplicates Z: 17 47.512 2.408 1.072 0.916 0.938 0.875 CB 1.794 17 residues pruned to eliminate duplicates Z: 7 7.954 1.903 0.767 0.643 0.667 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 21 44.752 2.214 0.985 0.955 1.000 0.800 CB 1.565 21 residues pruned to eliminate duplicates Z: 20 38.598 2.187 0.782 0.936 1.000 0.895 CB 1.582 20 residues pruned to eliminate duplicates Z: 14 19.827 1.924 0.708 0.937 1.000 0.769 CB 1.164 Z: 23 44.596 2.114 1.236 0.912 1.000 0.591 CB 1.425 23 residues pruned to eliminate duplicates Z: 18 57.136 2.305 1.494 0.891 1.000 0.294 CA 1.733 19 residues pruned to eliminate duplicates Z: 14 23.267 1.956 0.829 0.948 1.000 0.846 CB 1.246 14 residues pruned to eliminate duplicates Z: 13 22.990 2.084 0.688 0.925 1.000 0.833 CA 1.324 13 residues pruned to eliminate duplicates Z: 13 26.925 2.105 0.717 0.950 1.000 1.000 CA 1.483 13 residues pruned to eliminate duplicates Z: 13 23.090 2.038 0.633 0.934 1.000 0.667 CA 1.397 13 residues pruned to eliminate duplicates Z: 13 21.629 2.079 0.421 0.921 1.000 0.833 CA 1.487 13 residues pruned to eliminate duplicates Z: 18 20.931 1.951 0.683 0.768 0.882 0.647 CB 1.382 18 residues pruned to eliminate duplicates Z: 22 40.677 2.199 1.005 0.943 1.000 0.905 CB 1.395 22 residues pruned to eliminate duplicates Z: 7 3.204 1.610 0.469 0.446 0.833 0.667 CB 0.702 Z: 13 18.879 1.950 0.472 0.894 1.000 0.833 CA 1.363 13 residues pruned to eliminate duplicates Z: 23 43.238 2.137 1.132 0.945 1.000 0.591 CB 1.400 23 residues pruned to eliminate duplicates Z: 6 12.623 2.238 0.570 0.797 0.800 0.800 CB 1.548 8 residues pruned to eliminate duplicates Z: 13 18.676 1.983 1.000 0.689 0.750 0.750 CB 1.524 12 residues pruned to eliminate duplicates Z: 24 50.119 2.074 1.381 0.931 1.000 0.870 CB 1.479 24 residues pruned to eliminate duplicates Z: 12 15.197 1.829 0.287 0.929 1.000 0.909 CA 1.362 12 residues pruned to eliminate duplicates Z: 10 12.350 1.858 0.559 0.901 0.778 0.778 CB 1.305 10 residues pruned to eliminate duplicates Z: 22 38.991 2.278 0.700 0.942 1.000 0.905 CB 1.524 22 residues pruned to eliminate duplicates Z: 28 43.854 2.203 1.210 0.816 0.926 0.741 CB 1.423 28 residues pruned to eliminate duplicates Z: 20 45.806 2.277 1.066 0.882 1.000 0.895 CA 1.616 19 residues pruned to eliminate duplicates Z: 15 19.668 1.854 0.532 0.935 1.000 0.714 CB 1.290 15 residues pruned to eliminate duplicates Z: 13 13.069 1.889 0.172 0.923 1.000 0.833 CB 1.198 13 residues pruned to eliminate duplicates Z: 20 49.736 2.182 1.520 0.890 0.947 0.632 CA 1.576 21 residues pruned to eliminate duplicates Z: 22 39.688 2.204 0.764 0.949 1.000 1.000 CB 1.537 22 residues pruned to eliminate duplicates Z: 63 63.756 2.201 1.002 0.766 0.952 0.726 CB 1.525 63 residues pruned to eliminate duplicates Z: 13 33.764 2.085 1.117 0.944 1.000 0.750 CB 1.530 13 residues pruned to eliminate duplicates Z: 11 15.188 1.846 0.764 0.867 0.900 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 13 21.218 2.080 0.511 0.926 1.000 0.917 CA 1.366 13 residues pruned to eliminate duplicates Z: 12 20.932 1.854 0.955 0.884 0.909 0.636 CB 1.384 12 residues pruned to eliminate duplicates Z: 12 14.977 1.680 0.781 0.807 0.818 0.727 CA 1.411 12 residues pruned to eliminate duplicates Z: 24 42.066 2.062 1.151 0.920 1.000 0.783 CB 1.392 24 residues pruned to eliminate duplicates Z: 8 12.329 1.956 0.641 0.586 0.857 0.286 CA 1.560 8 residues pruned to eliminate duplicates Z: 14 20.128 1.952 0.618 0.928 1.000 0.692 CB 1.238 14 residues pruned to eliminate duplicates Z: 14 17.112 1.909 0.421 0.928 1.000 0.846 CB 1.225 14 residues pruned to eliminate duplicates Z: 14 22.126 1.948 0.749 0.943 1.000 0.846 CB 1.248 14 residues pruned to eliminate duplicates Z: 22 51.034 2.154 1.368 0.938 0.952 0.714 CB 1.595 22 residues pruned to eliminate duplicates Z: 14 17.680 1.859 0.876 0.910 0.923 0.538 CB 1.080 14 residues pruned to eliminate duplicates Z: 23 46.329 2.133 1.289 0.927 0.955 0.636 CB 1.485 23 residues pruned to eliminate duplicates Z: 31 45.949 2.177 1.064 0.756 0.933 0.767 CA 1.593 31 residues pruned to eliminate duplicates Z: 10 13.004 1.629 0.641 0.720 1.000 0.667 N 1.328 10 residues pruned to eliminate duplicates Z: 23 41.003 2.112 1.016 0.936 1.000 0.864 CB 1.430 23 residues pruned to eliminate duplicates Z: 14 18.570 1.913 0.668 0.930 0.923 0.692 CB 1.223 14 residues pruned to eliminate duplicates Z: 10 13.219 1.912 0.383 0.865 1.000 0.778 CA 1.221 10 residues pruned to eliminate duplicates Z: 13 22.280 2.058 0.611 0.913 1.000 0.917 CA 1.374 13 residues pruned to eliminate duplicates Z: 33 46.470 2.131 1.035 0.743 1.000 0.719 CA 1.523 32 residues pruned to eliminate duplicates Z: 8 10.948 1.973 0.568 0.865 0.857 0.857 CB 1.144 8 residues pruned to eliminate duplicates Z: 23 47.943 2.124 1.240 0.959 1.000 0.864 CB 1.472 23 residues pruned to eliminate duplicates Z: 20 51.896 2.192 1.602 0.905 0.947 0.632 CA 1.568 20 residues pruned to eliminate duplicates Z: 13 17.807 1.884 0.859 0.737 0.833 0.583 CB 1.424 13 residues pruned to eliminate duplicates Z: 48 52.506 2.098 1.095 0.691 0.957 0.638 CB 1.528 48 residues pruned to eliminate duplicates Z: 11 23.813 1.946 0.969 0.872 1.000 0.500 CA 1.433 12 residues pruned to eliminate duplicates Z: 58 52.518 2.116 0.907 0.706 0.982 0.737 CB 1.455 58 residues pruned to eliminate duplicates Z: 10 18.430 2.009 0.637 0.873 0.889 0.889 CB 1.530 10 residues pruned to eliminate duplicates Z: 35 43.915 2.157 0.937 0.729 0.941 0.647 CA 1.558 36 residues pruned to eliminate duplicates Z: 6 5.918 1.666 0.440 0.812 1.000 0.800 CB 0.841 6 residues pruned to eliminate duplicates Z: 31 44.865 2.180 1.202 0.808 0.967 0.567 CB 1.350 31 residues pruned to eliminate duplicates Z: 22 50.636 2.204 1.148 0.964 1.000 0.857 CB 1.594 22 residues pruned to eliminate duplicates Z: 13 16.201 1.979 0.271 0.920 1.000 0.917 CA 1.309 13 residues pruned to eliminate duplicates Z: 20 19.183 1.927 0.522 0.678 0.947 0.579 CB 1.345 23 residues pruned to eliminate duplicates Z: 23 31.329 2.084 0.782 0.757 1.000 0.773 CB 1.432 23 residues pruned to eliminate duplicates 145 residues left after pruning, divided into chains as follows: A: 29 B: 18 C: 13 D: 12 E: 73 CC for partial structure against native data = 45.14 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.526, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.620, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.748, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.765, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.780, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.784, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.789, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.791, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.792, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.791, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 766 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 41.507 2.379 0.987 0.871 0.938 0.625 CA 1.708 B: 19 41.242 2.239 1.187 0.892 0.944 0.667 CA 1.510 C: 18 40.140 2.377 0.947 0.880 0.882 0.824 CA 1.728 18 residues pruned to eliminate duplicates D: 19 43.049 2.276 1.070 0.899 0.944 0.667 CA 1.630 17 residues pruned to eliminate duplicates E: 18 53.996 2.374 1.328 0.904 0.941 0.706 CB 1.793 17 residues pruned to eliminate duplicates F: 19 53.236 2.349 1.378 0.903 1.000 0.778 CA 1.601 19 residues pruned to eliminate duplicates G: 18 49.464 2.376 1.128 0.934 0.941 0.647 CA 1.757 20 residues pruned to eliminate duplicates H: 21 50.104 2.267 1.126 0.946 1.000 0.650 CB 1.608 I: 19 48.511 2.305 1.211 0.894 0.944 0.667 CA 1.705 19 residues pruned to eliminate duplicates J: 22 48.888 2.192 1.063 0.955 1.000 0.571 CB 1.621 22 residues pruned to eliminate duplicates K: 23 31.709 2.147 0.631 0.919 0.955 0.909 CB 1.425 L: 18 60.825 2.363 1.446 0.892 1.000 0.588 CB 1.834 18 residues pruned to eliminate duplicates M: 18 54.234 2.348 1.388 0.913 0.941 0.765 CA 1.764 18 residues pruned to eliminate duplicates N: 19 51.144 2.335 1.283 0.916 0.944 0.833 CA 1.691 19 residues pruned to eliminate duplicates O: 18 43.801 2.389 1.049 0.897 0.941 0.882 CA 1.651 18 residues pruned to eliminate duplicates P: 20 47.389 2.347 1.187 0.901 0.947 0.579 CA 1.596 20 residues pruned to eliminate duplicates Q: 19 46.154 2.322 1.160 0.874 0.944 0.667 CA 1.672 19 residues pruned to eliminate duplicates R: 22 40.674 2.229 0.758 0.943 1.000 0.667 CB 1.570 22 residues pruned to eliminate duplicates S: 20 30.541 2.163 0.684 0.876 0.947 0.737 CA 1.476 20 residues pruned to eliminate duplicates T: 43 37.488 2.144 0.849 0.746 0.857 0.381 CB 1.366 22 residues pruned to eliminate duplicates U: 20 43.449 2.323 0.837 0.959 1.000 0.579 CB 1.601 20 residues pruned to eliminate duplicates V: 24 19.806 2.066 0.017 0.901 0.957 0.870 CB 1.467 24 residues pruned to eliminate duplicates W: 22 36.557 2.214 0.805 0.917 0.952 0.952 CB 1.479 23 residues pruned to eliminate duplicates X: 22 44.389 2.291 0.843 0.952 1.000 0.905 CB 1.581 21 residues pruned to eliminate duplicates Y: 20 38.717 2.197 0.888 0.925 1.000 0.947 CA 1.503 20 residues pruned to eliminate duplicates Z: 13 26.324 2.119 0.807 0.915 1.000 0.833 CA 1.402 Z: 19 53.174 2.318 1.404 0.883 0.944 0.222 CB 1.722 19 residues pruned to eliminate duplicates Z: 13 19.999 1.964 0.662 0.865 0.833 0.500 CB 1.554 13 residues pruned to eliminate duplicates Z: 23 43.923 2.153 1.021 0.940 1.000 0.682 CB 1.495 22 residues pruned to eliminate duplicates Z: 10 19.850 1.924 0.937 0.764 0.889 0.778 CA 1.580 9 residues pruned to eliminate duplicates Z: 19 48.366 2.384 1.110 0.897 1.000 0.833 CA 1.622 19 residues pruned to eliminate duplicates Z: 19 35.817 2.247 0.694 0.926 1.000 0.944 CA 1.556 19 residues pruned to eliminate duplicates Z: 18 48.247 2.350 1.133 0.938 0.941 0.765 CA 1.725 18 residues pruned to eliminate duplicates Z: 18 53.910 2.355 1.238 0.925 0.941 0.765 CB 1.850 18 residues pruned to eliminate duplicates Z: 12 25.295 2.205 0.574 0.927 1.000 0.909 CB 1.540 12 residues pruned to eliminate duplicates Z: 19 36.833 2.269 0.720 0.914 1.000 0.889 CA 1.574 19 residues pruned to eliminate duplicates Z: 19 53.133 2.275 1.388 0.902 0.944 0.611 CA 1.741 19 residues pruned to eliminate duplicates Z: 65 64.473 2.216 0.996 0.743 0.938 0.750 CB 1.564 42 residues pruned to eliminate duplicates Z: 18 39.798 2.360 0.751 0.900 1.000 0.882 CA 1.668 18 residues pruned to eliminate duplicates Z: 23 34.843 2.128 0.923 0.903 0.955 0.500 CB 1.355 23 residues pruned to eliminate duplicates Z: 14 22.649 1.976 0.647 0.945 1.000 0.692 CB 1.336 Z: 24 37.357 2.108 0.834 0.898 1.000 0.826 CB 1.441 24 residues pruned to eliminate duplicates Z: 24 37.157 2.105 1.046 0.888 0.957 0.913 CB 1.355 24 residues pruned to eliminate duplicates Z: 22 43.675 2.212 1.198 0.942 0.952 0.762 CB 1.428 22 residues pruned to eliminate duplicates Z: 23 31.836 2.162 0.590 0.913 0.955 0.773 CB 1.464 23 residues pruned to eliminate duplicates Z: 22 42.580 2.216 0.989 0.936 1.000 0.905 CB 1.468 22 residues pruned to eliminate duplicates Z: 23 49.046 2.211 1.134 0.951 1.000 0.864 CB 1.527 23 residues pruned to eliminate duplicates Z: 22 41.760 2.274 0.841 0.957 1.000 0.952 CB 1.494 22 residues pruned to eliminate duplicates Z: 21 32.545 2.289 0.397 0.957 1.000 0.950 CB 1.562 21 residues pruned to eliminate duplicates Z: 13 17.713 1.922 0.560 0.832 0.833 0.750 CA 1.536 13 residues pruned to eliminate duplicates Z: 22 49.760 2.180 1.236 0.944 1.000 0.381 CB 1.543 22 residues pruned to eliminate duplicates Z: 14 21.914 1.989 0.583 0.944 1.000 0.923 CB 1.336 14 residues pruned to eliminate duplicates Z: 8 13.860 1.979 0.472 0.853 1.000 1.000 CA 1.329 8 residues pruned to eliminate duplicates Z: 22 50.617 2.286 1.302 0.958 1.000 0.857 CB 1.440 22 residues pruned to eliminate duplicates Z: 21 47.129 2.334 0.849 0.944 1.000 0.800 CB 1.691 21 residues pruned to eliminate duplicates Z: 13 15.031 1.852 0.483 0.819 0.833 0.750 CB 1.438 13 residues pruned to eliminate duplicates Z: 11 15.169 1.873 0.724 0.848 0.900 0.500 CA 1.224 13 residues pruned to eliminate duplicates Z: 21 49.899 2.256 1.206 0.918 0.950 0.700 CB 1.665 21 residues pruned to eliminate duplicates Z: 22 43.685 2.267 1.041 0.937 1.000 0.810 CB 1.433 22 residues pruned to eliminate duplicates Z: 7 18.569 2.129 0.897 0.786 1.000 0.667 CA 1.460 8 residues pruned to eliminate duplicates Z: 12 26.336 2.126 0.914 0.916 0.909 0.364 CB 1.516 12 residues pruned to eliminate duplicates Z: 17 36.663 2.345 0.645 0.942 1.000 1.000 CA 1.648 18 residues pruned to eliminate duplicates Z: 8 10.454 1.876 0.806 0.653 0.857 0.286 CA 1.180 8 residues pruned to eliminate duplicates Z: 19 50.116 2.328 1.181 0.915 0.944 0.611 CA 1.742 19 residues pruned to eliminate duplicates Z: 24 38.115 2.109 1.009 0.889 0.957 0.870 CB 1.411 24 residues pruned to eliminate duplicates Z: 12 17.817 2.101 0.289 0.913 1.000 1.000 CA 1.404 12 residues pruned to eliminate duplicates Z: 13 19.539 2.096 0.417 0.905 1.000 0.917 CA 1.352 13 residues pruned to eliminate duplicates Z: 12 24.694 2.009 0.638 0.902 1.000 0.818 CA 1.615 12 residues pruned to eliminate duplicates Z: 13 19.011 1.933 0.657 0.877 0.833 0.833 CA 1.493 13 residues pruned to eliminate duplicates Z: 19 34.532 2.256 0.767 0.868 0.944 0.778 CA 1.580 19 residues pruned to eliminate duplicates Z: 16 15.635 1.879 0.638 0.537 0.933 0.533 CB 1.354 16 residues pruned to eliminate duplicates Z: 22 47.459 2.195 1.145 0.938 0.952 0.286 CB 1.606 22 residues pruned to eliminate duplicates Z: 7 13.794 1.981 0.656 0.794 1.000 0.500 CA 1.326 7 residues pruned to eliminate duplicates Z: 12 20.316 2.006 0.587 0.816 0.909 0.727 CB 1.608 12 residues pruned to eliminate duplicates Z: 13 27.282 2.130 0.752 0.906 1.000 0.833 CA 1.501 13 residues pruned to eliminate duplicates Z: 21 40.352 2.280 0.659 0.953 1.000 0.800 CB 1.641 21 residues pruned to eliminate duplicates Z: 8 12.830 1.820 1.039 0.640 0.857 0.571 CA 1.337 8 residues pruned to eliminate duplicates Z: 18 44.653 2.344 1.040 0.897 1.000 0.765 CA 1.622 18 residues pruned to eliminate duplicates Z: 17 41.821 2.439 0.748 0.944 1.000 1.000 CA 1.697 17 residues pruned to eliminate duplicates Z: 9 18.892 2.037 0.688 0.919 1.000 1.000 CA 1.370 11 residues pruned to eliminate duplicates Z: 20 30.991 2.319 0.241 0.956 1.000 1.000 CA 1.697 20 residues pruned to eliminate duplicates Z: 13 18.755 2.089 0.378 0.920 1.000 0.917 CA 1.325 13 residues pruned to eliminate duplicates Z: 15 19.052 1.912 0.484 0.891 0.929 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 13 21.331 1.881 0.692 0.821 0.917 0.583 CA 1.597 13 residues pruned to eliminate duplicates Z: 9 19.710 2.106 0.563 0.872 1.000 0.375 CB 1.543 9 residues pruned to eliminate duplicates Z: 13 19.562 2.123 0.442 0.916 0.917 0.750 CA 1.422 13 residues pruned to eliminate duplicates Z: 13 20.705 2.103 0.440 0.912 1.000 0.833 CA 1.398 13 residues pruned to eliminate duplicates Z: 10 15.373 1.939 0.625 0.856 0.889 0.889 CB 1.350 10 residues pruned to eliminate duplicates Z: 26 40.847 2.177 1.046 0.824 0.960 0.400 CB 1.443 26 residues pruned to eliminate duplicates Z: 19 43.656 2.235 0.966 0.908 1.000 0.833 CA 1.663 19 residues pruned to eliminate duplicates Z: 19 52.019 2.319 1.399 0.875 0.944 0.778 CA 1.697 19 residues pruned to eliminate duplicates Z: 19 24.725 2.197 0.525 0.871 0.889 0.833 CA 1.428 19 residues pruned to eliminate duplicates Z: 17 10.973 1.818 0.594 0.477 0.750 0.375 CB 1.292 17 residues pruned to eliminate duplicates Z: 23 45.313 2.200 1.150 0.955 1.000 0.773 CB 1.404 23 residues pruned to eliminate duplicates Z: 7 6.619 1.597 0.866 0.245 1.000 0.667 CB 1.216 Z: 8 12.147 1.931 0.384 0.781 1.000 0.857 CA 1.340 8 residues pruned to eliminate duplicates Z: 13 22.850 2.112 0.609 0.913 1.000 0.917 CA 1.374 13 residues pruned to eliminate duplicates Z: 23 38.155 2.204 0.814 0.907 0.955 0.818 CB 1.515 23 residues pruned to eliminate duplicates Z: 12 17.152 2.155 0.200 0.906 0.909 0.727 CB 1.565 12 residues pruned to eliminate duplicates Z: 28 29.553 2.127 0.781 0.658 0.852 0.704 CA 1.522 28 residues pruned to eliminate duplicates Z: 12 21.800 2.024 0.968 0.819 1.000 0.727 CA 1.252 12 residues pruned to eliminate duplicates Z: 33 45.364 2.233 1.170 0.713 0.938 0.625 CB 1.455 33 residues pruned to eliminate duplicates Z: 16 17.407 1.915 0.320 0.817 0.933 0.667 CA 1.447 16 residues pruned to eliminate duplicates Z: 7 7.741 1.902 0.786 0.812 0.667 0.667 CB 1.064 7 residues pruned to eliminate duplicates Z: 19 44.129 2.202 1.230 0.905 1.000 0.667 CA 1.508 19 residues pruned to eliminate duplicates Z: 13 23.892 1.902 0.935 0.798 0.917 0.583 CB 1.576 13 residues pruned to eliminate duplicates Z: 15 26.209 1.885 0.986 0.918 1.000 0.714 CB 1.320 14 residues pruned to eliminate duplicates Z: 21 35.253 2.227 0.510 0.928 1.000 0.850 CA 1.641 21 residues pruned to eliminate duplicates Z: 21 40.092 2.232 1.091 0.874 1.000 0.800 CA 1.397 21 residues pruned to eliminate duplicates Z: 13 20.759 2.122 0.397 0.938 1.000 1.000 CA 1.405 13 residues pruned to eliminate duplicates Z: 37 39.653 2.206 0.909 0.707 0.889 0.722 CB 1.463 37 residues pruned to eliminate duplicates Z: 41 43.883 2.107 0.946 0.726 0.875 0.600 CB 1.577 42 residues pruned to eliminate duplicates Z: 31 51.533 2.284 0.839 0.877 0.967 0.767 CA 1.683 31 residues pruned to eliminate duplicates Z: 13 25.413 2.113 0.679 0.899 1.000 0.833 CA 1.478 13 residues pruned to eliminate duplicates Z: 21 34.679 2.237 0.506 0.937 1.000 0.900 CB 1.602 21 residues pruned to eliminate duplicates Z: 14 24.777 1.943 1.043 0.945 1.000 0.769 CB 1.199 14 residues pruned to eliminate duplicates Z: 13 29.138 1.963 1.014 0.923 1.000 0.667 CB 1.495 13 residues pruned to eliminate duplicates Z: 6 8.019 2.120 0.621 0.863 1.000 0.400 CB 0.766 6 residues pruned to eliminate duplicates Z: 14 18.827 1.973 0.390 0.939 1.000 0.846 CB 1.323 14 residues pruned to eliminate duplicates Z: 22 52.319 2.281 1.246 0.957 1.000 0.810 CB 1.530 22 residues pruned to eliminate duplicates Z: 20 45.983 2.307 0.969 0.945 1.000 0.632 CB 1.606 20 residues pruned to eliminate duplicates Z: 19 51.165 2.316 1.320 0.886 0.944 0.611 CA 1.715 19 residues pruned to eliminate duplicates Z: 22 37.873 2.163 0.776 0.897 0.952 0.810 CB 1.617 22 residues pruned to eliminate duplicates Z: 12 22.548 1.959 0.775 0.856 1.000 0.818 CB 1.443 12 residues pruned to eliminate duplicates Z: 18 44.635 2.301 1.191 0.864 1.000 0.176 CB 1.574 18 residues pruned to eliminate duplicates Z: 14 22.675 1.966 0.917 0.939 0.923 0.769 CB 1.256 14 residues pruned to eliminate duplicates Z: 25 42.258 2.087 1.044 0.878 1.000 0.750 CB 1.468 25 residues pruned to eliminate duplicates Z: 9 16.669 1.917 0.729 0.871 1.000 0.750 CB 1.297 9 residues pruned to eliminate duplicates Z: 13 19.295 1.807 0.731 0.760 0.917 0.417 CB 1.542 13 residues pruned to eliminate duplicates Z: 23 50.797 2.210 1.175 0.953 1.000 0.773 CB 1.550 23 residues pruned to eliminate duplicates Z: 14 18.846 1.968 0.477 0.937 0.923 0.923 CB 1.356 14 residues pruned to eliminate duplicates Z: 14 20.178 1.988 0.575 0.933 1.000 0.692 CB 1.248 14 residues pruned to eliminate duplicates Z: 32 45.848 2.215 1.014 0.749 0.935 0.710 CA 1.579 32 residues pruned to eliminate duplicates Z: 31 40.917 2.194 1.066 0.763 0.900 0.267 CB 1.449 31 residues pruned to eliminate duplicates Z: 15 19.165 1.850 0.614 0.901 1.000 0.714 CB 1.224 15 residues pruned to eliminate duplicates Z: 21 29.501 2.254 0.284 0.946 1.000 0.950 CB 1.576 20 residues pruned to eliminate duplicates Z: 20 50.366 2.183 1.288 0.889 1.000 0.579 CA 1.666 20 residues pruned to eliminate duplicates Z: 24 36.529 2.073 0.808 0.922 1.000 0.826 CB 1.430 24 residues pruned to eliminate duplicates Z: 19 35.659 2.194 0.864 0.876 0.944 0.833 CA 1.581 19 residues pruned to eliminate duplicates Z: 6 10.464 1.817 0.656 0.792 1.000 0.600 N 1.203 6 residues pruned to eliminate duplicates Z: 24 40.789 2.110 1.049 0.888 0.957 0.609 CB 1.481 24 residues pruned to eliminate duplicates Z: 20 36.289 2.196 0.713 0.908 1.000 0.842 CA 1.572 20 residues pruned to eliminate duplicates Z: 9 4.884 1.960 0.395 0.795 0.500 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 32 47.612 2.213 0.923 0.742 1.000 0.677 CA 1.618 30 residues pruned to eliminate duplicates Z: 14 22.213 1.944 0.925 0.944 0.923 0.769 CB 1.235 14 residues pruned to eliminate duplicates Z: 20 52.145 2.221 1.515 0.879 0.895 0.632 CA 1.735 20 residues pruned to eliminate duplicates Z: 11 14.986 1.711 0.751 0.705 1.000 0.600 N 1.312 11 residues pruned to eliminate duplicates Z: 18 17.924 1.858 0.601 0.818 0.882 0.882 CB 1.257 14 residues pruned to eliminate duplicates Z: 19 43.349 2.295 1.125 0.923 0.944 0.889 CA 1.559 19 residues pruned to eliminate duplicates Z: 14 14.188 1.894 0.175 0.926 0.923 0.923 CB 1.344 14 residues pruned to eliminate duplicates Z: 10 17.920 1.910 0.668 0.860 1.000 0.778 CB 1.379 10 residues pruned to eliminate duplicates Z: 14 20.710 1.970 0.551 0.932 1.000 1.000 CB 1.313 18 residues pruned to eliminate duplicates Z: 10 15.933 1.755 0.846 0.896 1.000 0.667 CA 1.175 10 residues pruned to eliminate duplicates Z: 20 34.800 2.215 0.498 0.947 1.000 0.947 CB 1.664 20 residues pruned to eliminate duplicates Z: 8 13.175 2.015 0.556 0.784 1.000 0.571 CA 1.237 8 residues pruned to eliminate duplicates Z: 30 52.377 2.259 1.018 0.788 1.000 0.759 CA 1.657 30 residues pruned to eliminate duplicates Z: 13 18.175 1.871 0.671 0.872 0.917 0.583 CB 1.334 13 residues pruned to eliminate duplicates Z: 15 14.940 1.812 0.287 0.897 1.000 0.857 CB 1.225 15 residues pruned to eliminate duplicates Z: 12 13.768 1.899 0.457 0.814 0.909 0.818 CB 1.256 12 residues pruned to eliminate duplicates Z: 13 17.283 1.883 0.496 0.838 1.000 0.833 CB 1.323 13 residues pruned to eliminate duplicates Z: 6 5.475 1.676 0.423 0.564 0.800 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 14 20.224 1.988 0.538 0.948 1.000 0.923 CB 1.267 14 residues pruned to eliminate duplicates Z: 11 10.730 1.848 0.506 0.784 0.800 0.800 CB 1.186 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 39.392 2.271 0.705 0.810 0.931 0.759 CB 1.549 30 residues pruned to eliminate duplicates Z: 44 48.958 2.201 0.842 0.765 0.953 0.651 CB 1.526 43 residues pruned to eliminate duplicates Z: 21 33.207 2.268 0.391 0.938 1.000 0.700 CB 1.637 21 residues pruned to eliminate duplicates Z: 43 42.691 2.214 0.657 0.785 0.929 0.667 CB 1.505 43 residues pruned to eliminate duplicates Z: 30 48.738 2.301 0.953 0.818 0.931 0.621 CB 1.641 31 residues pruned to eliminate duplicates Z: 21 43.026 2.276 0.769 0.933 1.000 0.700 CB 1.668 21 residues pruned to eliminate duplicates Z: 42 44.179 2.170 0.809 0.738 0.927 0.683 CB 1.533 42 residues pruned to eliminate duplicates Z: 43 46.210 2.198 0.887 0.773 0.905 0.690 CB 1.492 43 residues pruned to eliminate duplicates Z: 21 50.672 2.303 1.043 0.951 1.000 0.650 CB 1.660 21 residues pruned to eliminate duplicates Z: 44 49.801 2.177 0.970 0.750 0.930 0.651 CB 1.524 51 residues pruned to eliminate duplicates Z: 21 53.813 2.339 1.159 0.962 1.000 0.650 CB 1.630 21 residues pruned to eliminate duplicates Z: 22 49.957 2.212 1.161 0.953 1.000 0.476 CB 1.569 22 residues pruned to eliminate duplicates Z: 43 47.386 2.228 0.938 0.774 0.905 0.643 CB 1.469 43 residues pruned to eliminate duplicates Z: 45 49.082 2.134 1.022 0.736 0.955 0.523 CB 1.454 46 residues pruned to eliminate duplicates Z: 24 51.319 2.149 1.230 0.939 1.000 0.565 CB 1.551 24 residues pruned to eliminate duplicates Z: 31 52.022 2.295 1.165 0.815 0.967 0.533 CB 1.504 31 residues pruned to eliminate duplicates Z: 29 50.184 2.313 1.181 0.815 0.929 0.429 CB 1.540 29 residues pruned to eliminate duplicates Z: 68 58.944 2.220 1.105 0.716 0.896 0.388 CB 1.416 68 residues pruned to eliminate duplicates Z: 22 50.404 2.271 1.214 0.959 1.000 0.524 CB 1.500 22 residues pruned to eliminate duplicates Z: 36 36.499 2.163 0.878 0.738 0.886 0.371 CB 1.386 36 residues pruned to eliminate duplicates Z: 45 47.424 2.161 0.919 0.742 0.909 0.545 CB 1.527 45 residues pruned to eliminate duplicates Z: 31 46.044 2.259 0.988 0.785 0.967 0.567 CB 1.507 31 residues pruned to eliminate duplicates Z: 104 81.150 2.224 1.057 0.735 0.893 0.592 CB 1.585 104 residues pruned to eliminate duplicates Z: 31 46.102 2.268 0.975 0.816 0.933 0.667 CB 1.530 31 residues pruned to eliminate duplicates Z: 42 49.577 2.217 0.957 0.786 0.902 0.415 CB 1.538 42 residues pruned to eliminate duplicates Z: 95 73.062 2.183 1.053 0.705 0.915 0.585 CB 1.526 95 residues pruned to eliminate duplicates Z: 43 52.695 2.203 0.956 0.756 0.952 0.667 CB 1.578 43 residues pruned to eliminate duplicates Z: 19 52.204 2.344 1.255 0.894 1.000 0.778 CA 1.669 19 residues pruned to eliminate duplicates Z: 31 55.129 2.305 0.891 0.887 0.967 0.767 CA 1.722 31 residues pruned to eliminate duplicates Z: 32 57.912 2.263 1.057 0.886 0.935 0.677 CA 1.723 32 residues pruned to eliminate duplicates Z: 32 58.969 2.272 1.095 0.870 0.935 0.581 CA 1.736 32 residues pruned to eliminate duplicates Z: 31 57.910 2.327 1.058 0.863 0.900 0.433 CA 1.799 31 residues pruned to eliminate duplicates Z: 34 54.297 2.229 1.044 0.819 0.939 0.485 CB 1.675 34 residues pruned to eliminate duplicates Z: 33 56.108 2.251 1.110 0.808 0.938 0.625 CA 1.703 33 residues pruned to eliminate duplicates Z: 32 59.875 2.298 1.114 0.858 0.935 0.452 CB 1.742 32 residues pruned to eliminate duplicates Z: 34 49.070 2.222 1.062 0.818 0.879 0.545 CB 1.610 34 residues pruned to eliminate duplicates Z: 35 48.579 2.181 0.955 0.791 0.912 0.471 CA 1.661 35 residues pruned to eliminate duplicates Z: 32 53.511 2.263 0.982 0.862 0.903 0.355 CB 1.742 32 residues pruned to eliminate duplicates Z: 32 55.366 2.283 1.020 0.838 0.935 0.484 CB 1.722 32 residues pruned to eliminate duplicates Z: 34 52.880 2.202 1.115 0.804 0.939 0.455 CB 1.613 34 residues pruned to eliminate duplicates Z: 32 58.904 2.256 1.144 0.849 0.935 0.548 CB 1.733 32 residues pruned to eliminate duplicates Z: 34 60.752 2.215 1.188 0.822 1.000 0.515 CB 1.650 34 residues pruned to eliminate duplicates Z: 33 46.163 2.211 0.839 0.845 0.938 0.375 CB 1.592 33 residues pruned to eliminate duplicates Z: 13 28.327 1.955 0.941 0.879 1.000 0.583 CA 1.562 13 residues pruned to eliminate duplicates Z: 14 22.820 2.038 0.841 0.675 0.923 0.462 CB 1.556 14 residues pruned to eliminate duplicates Z: 16 23.870 1.984 0.853 0.598 1.000 0.467 CB 1.527 15 residues pruned to eliminate duplicates Z: 13 20.418 1.905 0.816 0.725 0.917 0.500 CB 1.517 13 residues pruned to eliminate duplicates Z: 40 47.903 2.153 1.048 0.733 0.923 0.590 CB 1.528 40 residues pruned to eliminate duplicates Z: 41 51.041 2.217 1.067 0.751 0.900 0.525 CB 1.565 41 residues pruned to eliminate duplicates Z: 15 25.267 2.007 0.923 0.678 0.929 0.571 CB 1.599 15 residues pruned to eliminate duplicates Z: 10 27.610 2.148 0.915 0.920 1.000 0.667 CB 1.575 10 residues pruned to eliminate duplicates Z: 16 25.774 1.932 0.863 0.648 1.000 0.467 CB 1.611 16 residues pruned to eliminate duplicates Z: 41 42.187 2.123 1.064 0.738 0.875 0.375 CB 1.406 41 residues pruned to eliminate duplicates Z: 17 21.390 1.852 0.918 0.566 1.000 0.438 CB 1.413 17 residues pruned to eliminate duplicates Z: 31 54.066 2.321 0.879 0.868 1.000 0.767 CA 1.655 31 residues pruned to eliminate duplicates Z: 32 50.795 2.287 0.840 0.862 0.935 0.774 CA 1.702 32 residues pruned to eliminate duplicates Z: 31 50.090 2.274 0.732 0.858 1.000 0.800 CA 1.710 31 residues pruned to eliminate duplicates Z: 33 49.251 2.238 0.867 0.840 0.969 0.688 CA 1.605 33 residues pruned to eliminate duplicates Z: 31 51.378 2.312 0.847 0.859 0.933 0.700 CA 1.732 31 residues pruned to eliminate duplicates Z: 32 57.366 2.299 1.034 0.843 0.968 0.645 CA 1.696 32 residues pruned to eliminate duplicates Z: 32 50.191 2.263 0.911 0.853 0.968 0.677 CA 1.591 32 residues pruned to eliminate duplicates Z: 33 55.573 2.262 1.002 0.825 0.938 0.656 CA 1.747 33 residues pruned to eliminate duplicates Z: 30 50.415 2.280 0.857 0.852 0.966 0.690 CA 1.694 30 residues pruned to eliminate duplicates Z: 30 52.909 2.321 0.795 0.872 1.000 0.586 CA 1.720 30 residues pruned to eliminate duplicates Z: 31 44.597 2.175 1.047 0.729 0.967 0.700 CA 1.539 31 residues pruned to eliminate duplicates Z: 37 47.639 2.197 1.017 0.710 0.944 0.667 CB 1.568 37 residues pruned to eliminate duplicates Z: 30 48.330 2.308 0.989 0.748 0.931 0.793 CA 1.682 30 residues pruned to eliminate duplicates Z: 63 64.443 2.266 1.000 0.745 0.919 0.677 CB 1.577 63 residues pruned to eliminate duplicates Z: 62 67.562 2.273 0.996 0.758 0.934 0.787 CB 1.622 62 residues pruned to eliminate duplicates Z: 30 47.275 2.283 0.985 0.774 0.931 0.655 CA 1.633 30 residues pruned to eliminate duplicates Z: 62 64.457 2.255 0.994 0.769 0.918 0.770 CB 1.575 62 residues pruned to eliminate duplicates Z: 31 43.588 2.211 0.959 0.731 0.933 0.767 CA 1.600 31 residues pruned to eliminate duplicates Z: 33 44.923 2.147 1.029 0.721 0.938 0.688 CA 1.593 33 residues pruned to eliminate duplicates Z: 32 45.788 2.218 1.019 0.708 0.935 0.774 CB 1.625 32 residues pruned to eliminate duplicates Z: 31 44.960 2.257 0.930 0.722 0.967 0.633 CA 1.596 31 residues pruned to eliminate duplicates Z: 31 48.207 2.246 0.987 0.775 0.967 0.733 CA 1.600 31 residues pruned to eliminate duplicates Z: 31 48.473 2.261 0.994 0.737 0.967 0.733 CA 1.641 31 residues pruned to eliminate duplicates Z: 30 53.399 2.250 1.127 0.805 0.966 0.759 CA 1.645 30 residues pruned to eliminate duplicates Z: 32 45.107 2.280 0.912 0.725 0.903 0.677 CB 1.680 32 residues pruned to eliminate duplicates Z: 62 66.363 2.279 0.921 0.762 0.951 0.770 CB 1.617 62 residues pruned to eliminate duplicates Z: 31 49.294 2.299 1.054 0.730 0.933 0.700 CA 1.660 31 residues pruned to eliminate duplicates Z: 63 68.373 2.269 1.132 0.732 0.935 0.677 CB 1.557 63 residues pruned to eliminate duplicates Z: 63 65.984 2.247 1.035 0.750 0.952 0.677 CB 1.541 63 residues pruned to eliminate duplicates Z: 32 47.264 2.253 1.065 0.694 0.935 0.548 CB 1.634 32 residues pruned to eliminate duplicates Z: 30 42.878 2.192 1.085 0.754 0.862 0.621 CA 1.611 30 residues pruned to eliminate duplicates Z: 62 71.771 2.287 1.099 0.770 0.934 0.721 CB 1.614 62 residues pruned to eliminate duplicates Z: 31 48.331 2.225 1.127 0.728 0.967 0.700 CA 1.571 31 residues pruned to eliminate duplicates Z: 30 55.992 2.267 1.226 0.767 1.000 0.655 CA 1.626 30 residues pruned to eliminate duplicates Z: 19 43.733 2.221 1.286 0.885 0.944 0.722 CA 1.552 19 residues pruned to eliminate duplicates Z: 29 58.421 2.302 1.223 0.808 1.000 0.821 CA 1.649 29 residues pruned to eliminate duplicates Z: 18 50.836 2.468 1.184 0.917 0.941 0.706 CA 1.714 18 residues pruned to eliminate duplicates Z: 54 69.013 2.335 1.012 0.744 0.981 0.698 CB 1.653 54 residues pruned to eliminate duplicates Z: 64 65.131 2.226 0.942 0.719 1.000 0.683 CB 1.557 64 residues pruned to eliminate duplicates Z: 62 72.420 2.301 1.059 0.758 0.967 0.721 CB 1.609 62 residues pruned to eliminate duplicates Z: 37 45.196 2.244 0.977 0.736 0.917 0.750 CB 1.498 37 residues pruned to eliminate duplicates Z: 38 40.000 2.154 1.002 0.679 0.919 0.622 CB 1.407 38 residues pruned to eliminate duplicates Z: 36 49.036 2.280 1.014 0.729 1.000 0.714 CB 1.468 36 residues pruned to eliminate duplicates Z: 63 74.662 2.278 1.104 0.760 0.984 0.742 CB 1.596 63 residues pruned to eliminate duplicates Z: 22 42.536 2.193 0.845 0.927 1.000 0.952 CB 1.608 22 residues pruned to eliminate duplicates Z: 62 72.754 2.304 1.017 0.756 0.984 0.689 CB 1.623 62 residues pruned to eliminate duplicates Z: 38 47.079 2.211 1.047 0.686 1.000 0.649 CB 1.442 38 residues pruned to eliminate duplicates Z: 62 69.677 2.291 1.085 0.739 0.951 0.721 CB 1.586 62 residues pruned to eliminate duplicates Z: 67 53.577 2.138 1.057 0.650 0.909 0.591 CB 1.435 67 residues pruned to eliminate duplicates Z: 62 62.382 2.233 1.179 0.733 0.934 0.525 CB 1.424 62 residues pruned to eliminate duplicates Z: 64 69.160 2.248 1.099 0.731 0.968 0.667 CB 1.550 64 residues pruned to eliminate duplicates Z: 64 61.337 2.224 1.117 0.680 0.937 0.381 CB 1.486 64 residues pruned to eliminate duplicates Z: 62 71.260 2.291 1.004 0.758 0.967 0.672 CB 1.633 62 residues pruned to eliminate duplicates Z: 66 65.383 2.246 1.030 0.717 0.938 0.646 CB 1.557 66 residues pruned to eliminate duplicates Z: 62 71.751 2.293 1.038 0.756 0.967 0.738 CB 1.619 62 residues pruned to eliminate duplicates Z: 39 44.464 2.201 1.167 0.697 0.921 0.553 CB 1.372 39 residues pruned to eliminate duplicates Z: 63 68.915 2.248 1.034 0.765 0.968 0.742 CB 1.563 63 residues pruned to eliminate duplicates Z: 63 68.996 2.263 1.013 0.756 0.984 0.710 CB 1.557 63 residues pruned to eliminate duplicates Z: 62 75.163 2.304 1.130 0.756 0.967 0.705 CB 1.614 62 residues pruned to eliminate duplicates Z: 65 65.443 2.230 1.091 0.705 0.953 0.641 CB 1.528 65 residues pruned to eliminate duplicates Z: 37 48.988 2.237 1.162 0.679 0.972 0.611 CB 1.473 37 residues pruned to eliminate duplicates Z: 38 53.013 2.256 1.123 0.698 0.973 0.703 CB 1.561 38 residues pruned to eliminate duplicates Z: 38 44.049 2.182 1.107 0.706 0.946 0.568 CB 1.380 38 residues pruned to eliminate duplicates Z: 70 62.488 2.181 1.041 0.684 0.942 0.652 CB 1.515 70 residues pruned to eliminate duplicates Z: 63 70.788 2.259 1.161 0.720 0.984 0.581 CB 1.534 63 residues pruned to eliminate duplicates Z: 62 73.605 2.295 1.089 0.761 0.967 0.590 CB 1.612 62 residues pruned to eliminate duplicates Z: 61 60.540 2.202 0.977 0.702 0.967 0.450 CB 1.545 61 residues pruned to eliminate duplicates Z: 62 75.768 2.305 1.149 0.767 0.951 0.721 CB 1.625 62 residues pruned to eliminate duplicates Z: 46 36.954 2.101 0.863 0.633 0.867 0.467 CB 1.433 46 residues pruned to eliminate duplicates Z: 13 12.305 1.881 0.233 0.775 0.917 0.833 CB 1.310 13 residues pruned to eliminate duplicates Z: 14 17.179 1.810 0.574 0.713 1.000 0.769 CB 1.379 14 residues pruned to eliminate duplicates Z: 72 66.923 2.228 0.984 0.765 0.944 0.676 CB 1.505 72 residues pruned to eliminate duplicates Z: 20 22.395 1.921 0.722 0.654 0.947 0.421 CA 1.421 20 residues pruned to eliminate duplicates Z: 16 16.815 1.895 0.516 0.800 1.000 0.600 CB 1.162 14 residues pruned to eliminate duplicates Z: 14 23.231 1.977 0.670 0.901 1.000 0.538 CB 1.393 16 residues pruned to eliminate duplicates Z: 14 23.548 1.982 0.696 0.921 1.000 0.538 CB 1.367 14 residues pruned to eliminate duplicates Z: 15 22.260 1.899 0.655 0.916 1.000 0.786 CB 1.336 15 residues pruned to eliminate duplicates Z: 76 62.898 2.163 0.967 0.716 0.947 0.573 CB 1.482 76 residues pruned to eliminate duplicates Z: 14 20.839 1.969 0.544 0.937 1.000 0.923 CB 1.323 14 residues pruned to eliminate duplicates Z: 15 21.117 1.909 0.632 0.875 1.000 0.786 CB 1.318 15 residues pruned to eliminate duplicates Z: 14 24.338 1.977 0.921 0.944 1.000 0.462 CB 1.231 14 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 31 B: 105 C: 15 CC for partial structure against native data = 46.26 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.738, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.754, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.770, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.774, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.780, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.781, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 786 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 50.764 2.364 1.229 0.909 0.944 0.889 CA 1.706 B: 19 42.905 2.345 0.958 0.890 0.944 0.778 CA 1.678 19 residues pruned to eliminate duplicates C: 18 44.072 2.390 0.854 0.929 0.941 0.882 CA 1.793 19 residues pruned to eliminate duplicates D: 19 44.742 2.350 1.033 0.895 0.944 0.889 CA 1.676 18 residues pruned to eliminate duplicates E: 20 45.377 2.269 1.269 0.824 0.947 0.579 CA 1.612 20 residues pruned to eliminate duplicates F: 19 50.111 2.328 1.267 0.892 0.944 0.722 CA 1.703 19 residues pruned to eliminate duplicates G: 19 55.264 2.375 1.203 0.926 1.000 0.889 CA 1.746 H: 20 41.237 2.193 1.163 0.865 0.947 0.632 CA 1.542 20 residues pruned to eliminate duplicates I: 19 47.242 2.343 1.096 0.903 0.944 0.778 CA 1.711 19 residues pruned to eliminate duplicates J: 18 34.446 2.189 0.866 0.898 1.000 0.882 CA 1.463 18 residues pruned to eliminate duplicates K: 22 47.222 2.181 1.199 0.954 0.952 0.619 CB 1.551 L: 18 51.368 2.394 1.258 0.916 1.000 0.706 CA 1.627 18 residues pruned to eliminate duplicates M: 18 52.564 2.375 1.211 0.914 1.000 0.706 CA 1.716 18 residues pruned to eliminate duplicates N: 22 39.015 2.218 0.789 0.878 1.000 0.762 CA 1.557 22 residues pruned to eliminate duplicates O: 18 55.823 2.436 1.308 0.923 1.000 0.765 CA 1.693 19 residues pruned to eliminate duplicates P: 20 32.813 2.279 0.459 0.952 1.000 0.895 CB 1.560 20 residues pruned to eliminate duplicates Q: 13 25.381 1.957 0.867 0.876 0.917 0.583 CB 1.590 R: 45 44.674 2.176 0.802 0.742 0.932 0.591 CB 1.484 35 residues pruned to eliminate duplicates S: 21 43.410 2.291 0.933 0.960 1.000 0.500 CB 1.501 22 residues pruned to eliminate duplicates T: 23 35.425 2.195 0.636 0.914 1.000 0.909 CB 1.487 U: 17 46.272 2.409 1.047 0.905 1.000 0.875 CA 1.670 17 residues pruned to eliminate duplicates V: 23 46.195 2.191 1.244 0.946 0.955 0.727 CB 1.451 23 residues pruned to eliminate duplicates W: 18 39.064 2.280 0.980 0.892 0.941 0.529 CA 1.602 18 residues pruned to eliminate duplicates X: 19 59.745 2.405 1.430 0.910 1.000 0.611 CA 1.709 18 residues pruned to eliminate duplicates Y: 19 33.314 2.251 0.592 0.918 1.000 0.944 CA 1.546 18 residues pruned to eliminate duplicates Z: 18 46.609 2.403 0.988 0.911 1.000 0.882 CA 1.677 18 residues pruned to eliminate duplicates Z: 23 37.481 2.074 0.823 0.924 0.955 0.909 CA 1.555 23 residues pruned to eliminate duplicates Z: 20 53.437 2.258 1.413 0.909 0.947 0.737 CA 1.686 19 residues pruned to eliminate duplicates Z: 13 24.770 2.114 0.621 0.903 1.000 0.750 CA 1.487 Z: 19 41.053 2.320 0.927 0.904 0.944 0.889 CA 1.632 19 residues pruned to eliminate duplicates Z: 21 50.553 2.316 1.086 0.947 1.000 0.650 CB 1.616 21 residues pruned to eliminate duplicates Z: 19 46.561 2.368 1.104 0.883 0.944 0.833 CA 1.686 19 residues pruned to eliminate duplicates Z: 19 34.986 2.285 0.675 0.907 1.000 0.889 CA 1.532 19 residues pruned to eliminate duplicates Z: 24 35.299 2.086 0.710 0.947 1.000 0.957 CB 1.426 23 residues pruned to eliminate duplicates Z: 22 39.713 2.288 0.641 0.949 1.000 0.810 CB 1.593 22 residues pruned to eliminate duplicates Z: 20 36.441 2.176 0.949 0.916 1.000 0.947 CA 1.392 20 residues pruned to eliminate duplicates Z: 12 14.546 1.968 0.356 0.878 0.818 0.545 CA 1.458 12 residues pruned to eliminate duplicates Z: 19 47.454 2.275 1.313 0.876 0.889 0.500 CA 1.737 19 residues pruned to eliminate duplicates Z: 19 30.607 2.236 0.457 0.908 1.000 0.944 CA 1.573 19 residues pruned to eliminate duplicates Z: 22 30.152 2.262 0.313 0.932 0.952 0.810 CA 1.625 22 residues pruned to eliminate duplicates Z: 18 44.548 2.392 0.992 0.915 1.000 0.882 CA 1.602 18 residues pruned to eliminate duplicates Z: 19 41.809 2.312 0.876 0.910 1.000 0.944 CA 1.611 19 residues pruned to eliminate duplicates Z: 21 31.645 2.299 0.300 0.935 1.000 0.900 CA 1.650 21 residues pruned to eliminate duplicates Z: 22 47.934 2.280 1.115 0.951 1.000 0.952 CB 1.494 24 residues pruned to eliminate duplicates Z: 20 47.968 2.362 1.142 0.866 1.000 0.895 CA 1.592 20 residues pruned to eliminate duplicates Z: 24 39.687 2.108 1.082 0.895 0.957 0.826 CB 1.414 24 residues pruned to eliminate duplicates Z: 22 42.838 2.228 1.016 0.932 1.000 0.857 CB 1.453 22 residues pruned to eliminate duplicates Z: 23 46.903 2.177 1.190 0.940 1.000 0.682 CB 1.456 23 residues pruned to eliminate duplicates Z: 16 22.531 1.851 0.675 0.888 1.000 0.867 CB 1.352 Z: 9 11.624 1.879 0.226 0.784 1.000 0.625 CA 1.390 9 residues pruned to eliminate duplicates Z: 23 47.407 2.161 1.170 0.949 1.000 0.818 CB 1.487 23 residues pruned to eliminate duplicates Z: 20 35.219 2.317 0.470 0.954 1.000 0.947 CB 1.631 20 residues pruned to eliminate duplicates Z: 14 16.765 2.008 0.562 0.692 0.846 0.538 CB 1.471 14 residues pruned to eliminate duplicates Z: 23 42.295 2.185 1.034 0.925 0.955 0.636 CB 1.491 23 residues pruned to eliminate duplicates Z: 22 34.711 2.215 0.680 0.918 1.000 0.714 CB 1.435 22 residues pruned to eliminate duplicates Z: 20 48.340 2.234 1.198 0.916 0.947 0.579 CA 1.683 20 residues pruned to eliminate duplicates Z: 18 51.773 2.381 1.130 0.934 1.000 0.765 CB 1.726 18 residues pruned to eliminate duplicates Z: 13 18.474 1.953 0.373 0.862 0.917 0.833 CA 1.593 13 residues pruned to eliminate duplicates Z: 7 12.966 2.036 0.587 0.817 1.000 0.667 CA 1.244 Z: 13 26.052 1.956 0.762 0.900 1.000 0.667 CA 1.559 13 residues pruned to eliminate duplicates Z: 23 29.512 2.145 0.385 0.925 1.000 0.773 CA 1.486 23 residues pruned to eliminate duplicates Z: 22 40.359 2.227 1.216 0.957 0.857 0.190 CB 1.428 22 residues pruned to eliminate duplicates Z: 64 65.952 2.228 0.994 0.770 0.968 0.698 CB 1.521 50 residues pruned to eliminate duplicates Z: 22 49.921 2.269 1.168 0.959 1.000 0.667 CB 1.518 22 residues pruned to eliminate duplicates Z: 12 26.203 2.173 0.676 0.916 1.000 0.636 CB 1.533 13 residues pruned to eliminate duplicates Z: 13 24.335 2.109 0.715 0.929 1.000 0.750 CA 1.358 13 residues pruned to eliminate duplicates Z: 10 13.629 1.954 0.453 0.843 0.889 0.778 CB 1.340 10 residues pruned to eliminate duplicates Z: 21 33.895 2.289 0.395 0.951 1.000 0.850 CB 1.637 22 residues pruned to eliminate duplicates Z: 10 13.905 1.863 0.547 0.879 1.000 0.889 CB 1.166 10 residues pruned to eliminate duplicates Z: 8 13.657 1.918 0.461 0.854 1.000 0.714 CA 1.360 8 residues pruned to eliminate duplicates Z: 20 44.719 2.309 1.112 0.958 0.947 0.737 CB 1.524 20 residues pruned to eliminate duplicates Z: 14 20.928 2.110 0.544 0.849 0.923 0.692 CB 1.431 12 residues pruned to eliminate duplicates Z: 22 40.846 2.238 1.071 0.935 0.952 0.905 CB 1.407 22 residues pruned to eliminate duplicates Z: 14 18.442 2.054 0.532 0.831 0.923 0.615 CA 1.323 14 residues pruned to eliminate duplicates Z: 13 19.133 2.145 0.315 0.919 1.000 0.917 CA 1.380 14 residues pruned to eliminate duplicates Z: 23 42.270 2.156 1.025 0.936 1.000 0.955 CB 1.438 23 residues pruned to eliminate duplicates Z: 15 15.635 1.726 0.689 0.620 0.929 0.714 CB 1.379 15 residues pruned to eliminate duplicates Z: 13 20.098 2.099 0.536 0.900 1.000 0.917 CA 1.286 13 residues pruned to eliminate duplicates Z: 19 33.840 2.236 0.853 0.834 0.944 0.611 CA 1.527 19 residues pruned to eliminate duplicates Z: 10 14.713 1.830 0.510 0.885 1.000 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 14 14.788 1.956 0.388 0.826 0.923 0.692 CA 1.234 14 residues pruned to eliminate duplicates Z: 22 39.455 2.249 0.775 0.945 1.000 0.857 CB 1.493 22 residues pruned to eliminate duplicates Z: 13 21.800 2.103 0.600 0.900 1.000 0.667 CA 1.336 13 residues pruned to eliminate duplicates Z: 10 19.221 1.972 0.670 0.878 1.000 0.889 CA 1.412 12 residues pruned to eliminate duplicates Z: 13 19.368 2.107 0.442 0.903 1.000 0.833 CA 1.312 13 residues pruned to eliminate duplicates Z: 22 27.312 2.157 0.268 0.931 1.000 0.952 CA 1.523 22 residues pruned to eliminate duplicates Z: 14 15.269 2.027 0.404 0.663 0.923 0.692 CA 1.386 13 residues pruned to eliminate duplicates Z: 8 14.606 1.884 1.028 0.775 0.857 0.571 CA 1.323 7 residues pruned to eliminate duplicates Z: 13 22.322 2.084 0.658 0.940 1.000 0.917 CB 1.295 14 residues pruned to eliminate duplicates Z: 23 41.372 2.176 1.068 0.907 0.955 0.818 CB 1.459 23 residues pruned to eliminate duplicates Z: 7 16.082 2.010 1.122 0.778 1.000 0.500 CA 1.204 8 residues pruned to eliminate duplicates Z: 6 13.897 2.063 0.623 0.789 1.000 1.000 CA 1.441 6 residues pruned to eliminate duplicates Z: 8 3.098 1.439 0.353 0.317 0.714 0.429 CB 1.031 8 residues pruned to eliminate duplicates Z: 22 35.226 2.260 0.598 0.933 0.952 0.857 CB 1.559 22 residues pruned to eliminate duplicates Z: 20 28.323 2.136 0.530 0.849 0.947 0.789 CA 1.555 20 residues pruned to eliminate duplicates Z: 12 24.749 2.028 0.866 0.872 0.909 0.636 CB 1.581 12 residues pruned to eliminate duplicates Z: 15 20.803 1.933 0.591 0.880 1.000 0.500 CB 1.310 15 residues pruned to eliminate duplicates Z: 17 48.892 2.205 1.261 0.922 1.000 0.438 CB 1.724 17 residues pruned to eliminate duplicates Z: 14 22.179 1.998 0.499 0.947 1.000 0.923 CB 1.419 14 residues pruned to eliminate duplicates Z: 20 32.296 2.268 0.385 0.937 1.000 0.947 CA 1.641 20 residues pruned to eliminate duplicates Z: 22 47.413 2.254 1.154 0.962 1.000 0.952 CB 1.458 22 residues pruned to eliminate duplicates Z: 14 17.734 1.999 0.383 0.911 1.000 0.846 CA 1.260 14 residues pruned to eliminate duplicates Z: 21 29.864 2.241 0.350 0.927 1.000 0.850 CA 1.547 20 residues pruned to eliminate duplicates Z: 15 18.850 1.897 0.568 0.928 1.000 0.714 CB 1.186 15 residues pruned to eliminate duplicates Z: 15 24.539 1.936 1.001 0.913 1.000 0.786 CB 1.198 15 residues pruned to eliminate duplicates Z: 33 51.787 2.247 0.884 0.842 0.969 0.688 CA 1.664 33 residues pruned to eliminate duplicates Z: 15 21.133 1.927 0.637 0.910 1.000 0.857 CB 1.269 15 residues pruned to eliminate duplicates Z: 8 10.797 1.833 0.771 0.824 0.714 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 15 22.874 1.936 0.776 0.912 1.000 0.929 CB 1.260 15 residues pruned to eliminate duplicates Z: 13 23.091 1.894 0.748 0.862 0.917 0.750 CB 1.613 13 residues pruned to eliminate duplicates Z: 22 32.629 2.121 0.889 0.907 0.905 0.762 CB 1.396 22 residues pruned to eliminate duplicates Z: 10 12.020 1.859 0.432 0.879 0.889 0.667 CA 1.227 10 residues pruned to eliminate duplicates Z: 37 39.606 2.182 0.814 0.727 0.944 0.722 CB 1.438 37 residues pruned to eliminate duplicates Z: 20 32.929 2.080 1.036 0.902 0.947 0.526 CB 1.344 20 residues pruned to eliminate duplicates Z: 14 20.889 1.954 0.870 0.930 1.000 0.308 CB 1.109 14 residues pruned to eliminate duplicates Z: 9 14.579 2.010 0.583 0.837 1.000 0.625 CB 1.212 9 residues pruned to eliminate duplicates Z: 21 28.412 2.234 0.367 0.927 0.950 0.800 CB 1.534 21 residues pruned to eliminate duplicates Z: 15 19.627 1.930 0.441 0.931 1.000 1.000 CB 1.317 15 residues pruned to eliminate duplicates Z: 10 11.814 1.832 0.378 0.882 1.000 1.000 CA 1.129 10 residues pruned to eliminate duplicates Z: 14 19.786 1.881 0.742 0.800 0.846 0.615 CB 1.522 14 residues pruned to eliminate duplicates Z: 59 63.566 2.241 0.987 0.747 0.966 0.638 CB 1.556 59 residues pruned to eliminate duplicates Z: 14 16.667 1.981 0.274 0.900 1.000 1.000 CB 1.309 14 residues pruned to eliminate duplicates Z: 13 27.031 2.126 0.784 0.904 1.000 0.417 CA 1.465 13 residues pruned to eliminate duplicates Z: 15 20.056 1.877 0.753 0.874 1.000 0.714 CB 1.186 15 residues pruned to eliminate duplicates Z: 19 47.370 2.336 1.057 0.957 0.944 0.611 CB 1.689 19 residues pruned to eliminate duplicates Z: 17 43.860 2.397 1.045 0.923 0.875 0.438 CB 1.796 17 residues pruned to eliminate duplicates Z: 8 11.008 2.036 0.350 0.883 0.857 0.857 CB 1.277 8 residues pruned to eliminate duplicates Z: 11 14.111 1.740 0.539 0.689 0.900 0.700 N 1.558 11 residues pruned to eliminate duplicates Z: 23 50.353 2.212 1.200 0.920 1.000 0.773 CB 1.553 23 residues pruned to eliminate duplicates Z: 22 44.714 2.246 1.099 0.949 1.000 0.714 CB 1.429 22 residues pruned to eliminate duplicates Z: 8 12.189 2.000 0.367 0.818 1.000 0.714 CA 1.279 8 residues pruned to eliminate duplicates Z: 19 36.221 2.239 0.801 0.852 1.000 0.667 CA 1.567 19 residues pruned to eliminate duplicates Z: 12 12.165 1.776 0.393 0.798 0.909 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 65 61.592 2.222 0.984 0.737 0.922 0.750 CB 1.532 65 residues pruned to eliminate duplicates Z: 18 32.716 2.269 0.454 0.932 1.000 0.941 CA 1.680 18 residues pruned to eliminate duplicates Z: 37 43.600 2.164 1.059 0.691 0.972 0.667 CB 1.409 37 residues pruned to eliminate duplicates Z: 15 20.498 1.920 0.603 0.914 1.000 0.571 CB 1.258 15 residues pruned to eliminate duplicates Z: 22 38.240 2.192 0.849 0.945 1.000 0.714 CB 1.425 22 residues pruned to eliminate duplicates Z: 15 21.426 1.931 0.667 0.900 1.000 0.786 CB 1.271 15 residues pruned to eliminate duplicates Z: 14 17.968 1.922 0.948 0.798 0.846 0.385 CB 1.212 14 residues pruned to eliminate duplicates Z: 13 27.436 2.141 0.642 0.941 1.000 0.917 CA 1.564 13 residues pruned to eliminate duplicates Z: 15 21.643 1.879 1.026 0.893 1.000 0.643 CB 1.091 15 residues pruned to eliminate duplicates Z: 18 32.007 2.350 0.496 0.893 1.000 0.824 CA 1.586 18 residues pruned to eliminate duplicates Z: 21 37.550 2.224 0.718 0.917 0.950 0.600 CB 1.633 22 residues pruned to eliminate duplicates Z: 15 23.771 1.910 0.816 0.926 1.000 0.714 CB 1.285 14 residues pruned to eliminate duplicates Z: 9 9.298 1.701 0.581 0.660 0.875 0.250 CB 1.204 9 residues pruned to eliminate duplicates Z: 10 9.724 1.869 0.277 0.796 0.778 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 7.898 1.992 0.351 0.792 0.800 0.800 CB 1.270 6 residues pruned to eliminate duplicates Z: 16 15.479 1.876 0.776 0.655 0.667 0.600 CB 1.557 16 residues pruned to eliminate duplicates Z: 23 17.043 1.751 0.652 0.691 0.864 0.636 CB 1.221 23 residues pruned to eliminate duplicates Z: 10 10.999 1.912 0.651 0.351 0.889 0.778 N 1.536 10 residues pruned to eliminate duplicates Z: 13 22.204 2.034 0.877 0.836 0.833 0.667 CB 1.508 13 residues pruned to eliminate duplicates Z: 56 50.427 2.128 0.847 0.711 0.945 0.600 CB 1.511 75 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 34 43.920 2.219 0.842 0.801 0.909 0.758 CA 1.582 34 residues pruned to eliminate duplicates Z: 32 50.860 2.276 0.896 0.853 0.935 0.774 CA 1.672 32 residues pruned to eliminate duplicates Z: 32 53.050 2.295 0.899 0.865 0.968 0.774 CA 1.654 32 residues pruned to eliminate duplicates Z: 34 52.935 2.242 0.953 0.819 0.970 0.758 CA 1.646 34 residues pruned to eliminate duplicates Z: 34 48.836 2.240 0.880 0.801 0.939 0.697 CA 1.652 34 residues pruned to eliminate duplicates Z: 32 56.577 2.298 0.952 0.880 0.968 0.581 CA 1.696 32 residues pruned to eliminate duplicates Z: 33 52.320 2.265 0.901 0.841 0.969 0.719 CA 1.654 33 residues pruned to eliminate duplicates Z: 36 46.608 2.200 0.846 0.774 0.943 0.686 CA 1.614 36 residues pruned to eliminate duplicates Z: 31 51.371 2.334 0.814 0.854 1.000 0.833 CA 1.636 31 residues pruned to eliminate duplicates Z: 31 59.820 2.357 0.947 0.873 1.000 0.567 CA 1.733 31 residues pruned to eliminate duplicates Z: 33 53.116 2.273 0.910 0.845 0.969 0.625 CA 1.660 33 residues pruned to eliminate duplicates Z: 30 55.601 2.329 0.937 0.879 0.931 0.759 CA 1.782 30 residues pruned to eliminate duplicates Z: 33 58.867 2.267 1.026 0.845 0.969 0.562 CA 1.738 33 residues pruned to eliminate duplicates Z: 33 50.320 2.267 0.791 0.835 1.000 0.781 CA 1.641 33 residues pruned to eliminate duplicates Z: 35 56.369 2.224 1.031 0.820 0.941 0.706 CA 1.722 35 residues pruned to eliminate duplicates Z: 33 54.944 2.274 0.957 0.803 0.969 0.844 CA 1.728 33 residues pruned to eliminate duplicates Z: 32 58.260 2.308 1.003 0.828 1.000 0.548 CA 1.705 32 residues pruned to eliminate duplicates Z: 18 48.795 2.411 1.112 0.876 0.941 0.588 CA 1.794 18 residues pruned to eliminate duplicates Z: 33 58.618 2.282 0.996 0.836 0.969 0.656 CA 1.758 33 residues pruned to eliminate duplicates Z: 35 58.756 2.251 1.095 0.792 0.971 0.500 CB 1.704 37 residues pruned to eliminate duplicates Z: 19 47.578 2.323 1.144 0.874 0.889 0.556 CA 1.844 19 residues pruned to eliminate duplicates Z: 33 53.018 2.232 1.116 0.808 0.906 0.469 CB 1.673 33 residues pruned to eliminate duplicates Z: 33 56.026 2.254 1.050 0.836 0.938 0.312 CA 1.712 33 residues pruned to eliminate duplicates Z: 35 56.035 2.207 1.036 0.795 0.971 0.500 CB 1.701 35 residues pruned to eliminate duplicates Z: 33 58.503 2.255 1.077 0.847 0.938 0.500 CA 1.749 33 residues pruned to eliminate duplicates Z: 78 70.817 2.224 0.967 0.704 0.961 0.532 CB 1.595 78 residues pruned to eliminate duplicates Z: 34 47.452 2.209 1.050 0.796 0.818 0.576 CB 1.719 34 residues pruned to eliminate duplicates Z: 34 48.882 2.193 1.097 0.806 0.909 0.333 CB 1.558 34 residues pruned to eliminate duplicates Z: 33 57.340 2.234 1.003 0.864 1.000 0.438 CB 1.661 33 residues pruned to eliminate duplicates Z: 32 46.145 2.246 0.811 0.755 0.968 0.742 CA 1.678 32 residues pruned to eliminate duplicates Z: 31 46.764 2.235 0.934 0.774 0.933 0.767 CA 1.660 31 residues pruned to eliminate duplicates Z: 65 65.667 2.228 1.036 0.721 0.969 0.688 CB 1.529 65 residues pruned to eliminate duplicates Z: 63 66.747 2.228 0.942 0.758 0.968 0.726 CB 1.609 63 residues pruned to eliminate duplicates Z: 65 61.354 2.221 0.920 0.730 0.969 0.766 CB 1.509 65 residues pruned to eliminate duplicates Z: 29 51.567 2.318 1.077 0.799 0.929 0.750 CA 1.678 29 residues pruned to eliminate duplicates Z: 10 12.361 1.993 0.667 0.843 0.667 0.667 CA 1.386 10 residues pruned to eliminate duplicates Z: 64 69.464 2.246 0.993 0.738 0.968 0.794 CB 1.632 64 residues pruned to eliminate duplicates Z: 62 62.852 2.270 0.985 0.747 0.918 0.754 CB 1.560 62 residues pruned to eliminate duplicates Z: 30 49.652 2.280 0.919 0.783 0.931 0.690 CA 1.764 30 residues pruned to eliminate duplicates Z: 64 68.301 2.236 1.008 0.727 0.984 0.635 CB 1.587 64 residues pruned to eliminate duplicates Z: 30 50.513 2.280 0.932 0.776 1.000 0.828 CA 1.668 30 residues pruned to eliminate duplicates Z: 65 59.523 2.184 0.905 0.707 0.969 0.703 CB 1.530 65 residues pruned to eliminate duplicates Z: 31 47.079 2.253 0.974 0.745 0.933 0.700 CA 1.664 31 residues pruned to eliminate duplicates Z: 30 46.810 2.253 0.965 0.766 0.966 0.828 CA 1.607 30 residues pruned to eliminate duplicates Z: 63 65.143 2.249 0.947 0.770 0.952 0.710 CB 1.563 63 residues pruned to eliminate duplicates Z: 63 62.038 2.241 0.908 0.756 0.935 0.790 CB 1.569 63 residues pruned to eliminate duplicates Z: 63 67.189 2.235 1.033 0.749 0.952 0.710 CB 1.579 63 residues pruned to eliminate duplicates Z: 32 45.211 2.208 0.944 0.736 0.968 0.677 CA 1.581 32 residues pruned to eliminate duplicates Z: 33 44.571 2.211 0.837 0.723 0.969 0.688 CB 1.637 33 residues pruned to eliminate duplicates Z: 31 41.085 2.226 0.932 0.728 0.933 0.633 CA 1.523 31 residues pruned to eliminate duplicates Z: 32 43.878 2.188 0.926 0.717 0.968 0.645 CA 1.588 32 residues pruned to eliminate duplicates Z: 31 47.245 2.211 1.000 0.754 0.933 0.767 CB 1.667 31 residues pruned to eliminate duplicates Z: 65 67.314 2.227 1.030 0.736 0.969 0.703 CB 1.555 65 residues pruned to eliminate duplicates Z: 63 73.300 2.264 1.062 0.759 1.000 0.758 CB 1.585 63 residues pruned to eliminate duplicates Z: 64 69.482 2.252 1.050 0.755 0.952 0.683 CB 1.587 64 residues pruned to eliminate duplicates Z: 107 68.086 2.210 0.695 0.738 0.925 0.736 CB 1.543 118 residues pruned to eliminate duplicates Z: 22 44.104 2.328 1.124 0.769 0.952 0.619 CA 1.611 22 residues pruned to eliminate duplicates Z: 64 69.424 2.241 1.037 0.736 0.984 0.683 CB 1.574 64 residues pruned to eliminate duplicates Z: 63 68.796 2.260 0.996 0.753 0.968 0.710 CB 1.597 63 residues pruned to eliminate duplicates Z: 66 64.509 2.222 1.019 0.715 0.954 0.677 CB 1.539 63 residues pruned to eliminate duplicates Z: 25 38.240 2.060 0.981 0.846 0.958 0.875 CB 1.482 25 residues pruned to eliminate duplicates Z: 65 68.931 2.237 1.025 0.718 0.969 0.766 CB 1.613 65 residues pruned to eliminate duplicates Z: 64 69.970 2.256 0.949 0.756 1.000 0.714 CB 1.596 65 residues pruned to eliminate duplicates Z: 22 41.513 2.231 0.945 0.913 1.000 0.667 CB 1.478 22 residues pruned to eliminate duplicates Z: 64 68.513 2.250 1.039 0.731 0.952 0.698 CB 1.606 65 residues pruned to eliminate duplicates Z: 23 39.590 2.134 0.875 0.941 1.000 0.682 CB 1.464 23 residues pruned to eliminate duplicates Z: 63 69.305 2.256 1.031 0.744 0.984 0.581 CB 1.570 63 residues pruned to eliminate duplicates Z: 22 41.327 2.248 0.841 0.951 1.000 0.667 CB 1.501 22 residues pruned to eliminate duplicates Z: 64 65.078 2.231 0.961 0.744 0.968 0.587 CB 1.555 64 residues pruned to eliminate duplicates Z: 63 65.572 2.252 1.015 0.750 0.952 0.565 CB 1.543 63 residues pruned to eliminate duplicates Z: 76 67.928 2.173 1.128 0.746 0.960 0.560 CB 1.418 79 residues pruned to eliminate duplicates Z: 23 36.972 2.169 0.916 0.945 1.000 0.273 CB 1.313 23 residues pruned to eliminate duplicates Z: 64 68.932 2.224 1.078 0.719 0.984 0.556 CB 1.566 64 residues pruned to eliminate duplicates Z: 65 64.476 2.243 1.016 0.732 0.938 0.609 CB 1.543 65 residues pruned to eliminate duplicates Z: 64 66.767 2.234 1.064 0.749 0.968 0.540 CB 1.509 64 residues pruned to eliminate duplicates Z: 79 70.318 2.224 0.925 0.746 0.974 0.641 CB 1.532 79 residues pruned to eliminate duplicates Z: 63 61.872 2.234 0.959 0.737 0.952 0.597 CB 1.526 63 residues pruned to eliminate duplicates Z: 65 62.560 2.221 0.986 0.724 0.938 0.562 CB 1.544 65 residues pruned to eliminate duplicates Z: 32 25.908 1.946 0.972 0.597 0.903 0.387 CB 1.224 32 residues pruned to eliminate duplicates Z: 107 73.671 2.219 0.896 0.739 0.915 0.481 CB 1.500 107 residues pruned to eliminate duplicates Z: 63 55.418 2.163 0.964 0.692 0.919 0.387 CB 1.511 63 residues pruned to eliminate duplicates Z: 38 48.047 2.177 1.192 0.668 0.973 0.378 CB 1.457 38 residues pruned to eliminate duplicates Z: 63 70.081 2.255 1.113 0.746 0.968 0.484 CB 1.550 63 residues pruned to eliminate duplicates Z: 37 47.856 2.229 1.189 0.679 0.944 0.583 CB 1.468 37 residues pruned to eliminate duplicates Z: 66 67.348 2.220 1.022 0.726 0.985 0.677 CB 1.541 66 residues pruned to eliminate duplicates Z: 70 47.432 2.060 0.973 0.600 0.870 0.348 CB 1.469 46 residues pruned to eliminate duplicates Z: 8 11.275 1.848 0.849 0.708 1.000 0.429 CA 1.033 9 residues pruned to eliminate duplicates Z: 9 6.285 1.699 0.280 0.686 0.875 0.625 CA 0.985 9 residues pruned to eliminate duplicates Z: 67 61.473 2.207 0.969 0.706 0.924 0.591 CB 1.563 67 residues pruned to eliminate duplicates Z: 102 79.534 2.239 0.936 0.717 0.941 0.644 CB 1.596 63 residues pruned to eliminate duplicates Z: 21 45.597 2.315 0.772 0.943 1.000 0.800 CA 1.722 21 residues pruned to eliminate duplicates Z: 106 80.564 2.242 0.909 0.736 0.933 0.581 CB 1.592 102 residues pruned to eliminate duplicates Z: 10 23.676 2.280 0.563 0.899 1.000 0.444 CA 1.583 10 residues pruned to eliminate duplicates Z: 43 44.257 2.250 0.651 0.751 0.929 0.667 CB 1.583 43 residues pruned to eliminate duplicates Z: 106 82.438 2.243 0.927 0.734 0.943 0.695 CB 1.599 106 residues pruned to eliminate duplicates Z: 45 41.993 2.188 0.632 0.753 0.909 0.682 CB 1.556 45 residues pruned to eliminate duplicates Z: 106 80.240 2.231 0.890 0.733 0.943 0.610 CB 1.598 107 residues pruned to eliminate duplicates Z: 21 35.551 2.287 0.635 0.946 0.950 0.650 CB 1.548 21 residues pruned to eliminate duplicates Z: 47 40.104 2.144 0.749 0.684 0.935 0.543 CB 1.425 47 residues pruned to eliminate duplicates Z: 104 79.359 2.241 0.964 0.721 0.922 0.689 CB 1.578 104 residues pruned to eliminate duplicates Z: 106 84.147 2.244 0.966 0.738 0.962 0.629 CB 1.563 106 residues pruned to eliminate duplicates Z: 21 45.870 2.281 0.989 0.935 1.000 0.650 CB 1.575 21 residues pruned to eliminate duplicates Z: 45 42.947 2.162 0.778 0.752 0.886 0.659 CB 1.518 45 residues pruned to eliminate duplicates Z: 105 82.921 2.249 0.977 0.740 0.952 0.577 CB 1.549 105 residues pruned to eliminate duplicates Z: 32 44.771 2.258 0.987 0.794 0.935 0.710 CB 1.481 32 residues pruned to eliminate duplicates Z: 44 45.013 2.182 0.753 0.758 0.953 0.581 CB 1.496 44 residues pruned to eliminate duplicates Z: 45 49.616 2.188 0.837 0.748 0.977 0.591 CB 1.526 45 residues pruned to eliminate duplicates Z: 22 49.205 2.306 1.095 0.944 1.000 0.762 CB 1.539 22 residues pruned to eliminate duplicates Z: 45 47.448 2.192 0.857 0.770 0.909 0.523 CB 1.523 45 residues pruned to eliminate duplicates Z: 105 81.896 2.244 1.015 0.725 0.942 0.558 CB 1.538 105 residues pruned to eliminate duplicates Z: 30 42.849 2.268 0.994 0.803 0.931 0.448 CB 1.450 30 residues pruned to eliminate duplicates Z: 43 49.732 2.222 0.851 0.762 0.952 0.667 CB 1.552 43 residues pruned to eliminate duplicates Z: 43 51.766 2.240 0.977 0.754 0.929 0.548 CB 1.549 45 residues pruned to eliminate duplicates Z: 9 16.059 2.043 0.843 0.604 0.875 0.750 CB 1.561 9 residues pruned to eliminate duplicates Z: 44 49.115 2.195 0.861 0.754 0.953 0.791 CB 1.533 44 residues pruned to eliminate duplicates Z: 22 25.327 2.169 0.674 0.593 0.905 0.619 CB 1.539 22 residues pruned to eliminate duplicates Z: 44 46.670 2.219 0.855 0.752 0.907 0.512 CB 1.522 44 residues pruned to eliminate duplicates Z: 106 83.466 2.230 1.021 0.729 0.952 0.495 CB 1.545 103 residues pruned to eliminate duplicates Z: 9 14.288 2.077 0.617 0.689 0.875 0.500 CA 1.447 9 residues pruned to eliminate duplicates Z: 44 48.950 2.208 0.923 0.746 0.930 0.605 CB 1.516 46 residues pruned to eliminate duplicates Z: 14 18.376 2.004 0.354 0.765 0.923 0.769 CB 1.608 14 residues pruned to eliminate duplicates Z: 16 16.092 1.988 0.576 0.533 0.800 0.533 N 1.605 16 residues pruned to eliminate duplicates Z: 14 27.307 2.100 1.000 0.654 0.923 0.538 CB 1.692 14 residues pruned to eliminate duplicates Z: 17 20.233 1.947 0.711 0.553 0.938 0.562 CB 1.539 17 residues pruned to eliminate duplicates Z: 15 24.604 2.043 0.710 0.636 1.000 0.500 CB 1.658 15 residues pruned to eliminate duplicates Z: 17 20.022 1.890 0.819 0.543 0.875 0.312 CB 1.595 17 residues pruned to eliminate duplicates Z: 16 24.391 1.977 0.790 0.578 1.000 0.467 CB 1.650 15 residues pruned to eliminate duplicates Z: 13 24.945 1.996 0.806 0.817 0.917 0.583 CB 1.654 13 residues pruned to eliminate duplicates Z: 41 40.541 2.135 0.892 0.711 0.900 0.525 CB 1.455 41 residues pruned to eliminate duplicates Z: 18 23.098 1.892 0.710 0.613 1.000 0.588 CB 1.555 17 residues pruned to eliminate duplicates Z: 13 26.256 1.959 0.927 0.855 0.917 0.500 CB 1.616 13 residues pruned to eliminate duplicates Z: 42 48.678 2.219 0.933 0.756 0.951 0.366 CB 1.484 42 residues pruned to eliminate duplicates Z: 17 17.168 1.863 0.612 0.762 1.000 0.812 CB 1.133 17 residues pruned to eliminate duplicates Z: 14 18.804 2.016 0.650 0.859 1.000 0.923 CB 1.153 14 residues pruned to eliminate duplicates Z: 17 18.726 1.884 0.788 0.728 0.938 0.812 CB 1.207 17 residues pruned to eliminate duplicates Z: 52 47.477 2.139 1.017 0.738 0.922 0.490 CB 1.351 52 residues pruned to eliminate duplicates Z: 16 19.897 1.940 0.727 0.815 1.000 0.867 CB 1.166 16 residues pruned to eliminate duplicates Z: 15 19.138 1.916 0.696 0.898 0.929 0.500 CB 1.212 15 residues pruned to eliminate duplicates Z: 16 15.117 1.874 0.680 0.808 0.933 0.733 CB 1.016 16 residues pruned to eliminate duplicates Z: 14 23.156 2.022 0.765 0.933 1.000 0.923 CB 1.256 14 residues pruned to eliminate duplicates Z: 16 20.049 1.869 0.973 0.746 1.000 0.533 CB 1.126 16 residues pruned to eliminate duplicates Z: 16 21.401 1.916 0.952 0.817 1.000 0.800 CB 1.122 16 residues pruned to eliminate duplicates Z: 14 26.822 2.024 0.858 0.951 1.000 0.923 CB 1.363 14 residues pruned to eliminate duplicates Z: 17 19.375 1.872 0.721 0.769 1.000 0.812 CB 1.184 17 residues pruned to eliminate duplicates Z: 16 18.973 1.921 0.846 0.822 0.933 0.667 CB 1.120 16 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 39 B: 65 C: 14 CC for partial structure against native data = 31.46 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.485, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.710, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.732, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.749, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.758, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.766, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.770, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.773, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.775, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 802 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 49.671 2.358 1.230 0.878 0.947 0.579 CA 1.659 B: 18 46.259 2.421 0.957 0.919 1.000 0.765 CA 1.669 18 residues pruned to eliminate duplicates C: 19 49.697 2.273 1.218 0.908 1.000 0.722 CA 1.651 19 residues pruned to eliminate duplicates D: 13 22.647 1.970 0.685 0.840 0.917 0.583 CA 1.604 E: 19 46.556 2.362 1.012 0.925 1.000 0.833 CA 1.621 19 residues pruned to eliminate duplicates F: 13 27.454 2.036 0.690 0.879 1.000 0.667 CA 1.669 13 residues pruned to eliminate duplicates G: 21 40.523 2.242 0.853 0.928 1.000 0.950 CB 1.528 H: 19 48.765 2.372 1.074 0.965 1.000 0.722 CB 1.594 20 residues pruned to eliminate duplicates I: 19 40.362 2.179 1.148 0.869 0.944 0.889 CA 1.571 J: 19 40.869 2.280 0.857 0.906 1.000 0.889 CA 1.619 19 residues pruned to eliminate duplicates K: 20 44.490 2.370 0.897 0.898 1.000 0.895 CA 1.624 20 residues pruned to eliminate duplicates L: 19 52.391 2.381 1.218 0.905 1.000 0.444 CA 1.664 20 residues pruned to eliminate duplicates M: 19 51.035 2.372 1.242 0.889 1.000 0.389 CA 1.628 19 residues pruned to eliminate duplicates N: 23 31.067 2.176 0.396 0.954 1.000 0.909 CB 1.500 23 residues pruned to eliminate duplicates O: 23 52.257 2.232 1.232 0.940 1.000 0.818 CB 1.552 P: 21 35.714 2.305 0.606 0.952 1.000 0.900 CB 1.485 21 residues pruned to eliminate duplicates Q: 13 23.192 1.983 0.652 0.833 0.917 0.500 CA 1.673 13 residues pruned to eliminate duplicates R: 19 39.002 2.172 1.035 0.898 1.000 0.722 CA 1.488 19 residues pruned to eliminate duplicates S: 19 50.537 2.305 1.252 0.908 1.000 0.889 CA 1.629 19 residues pruned to eliminate duplicates T: 20 49.097 2.398 1.090 0.886 1.000 0.842 CA 1.622 19 residues pruned to eliminate duplicates U: 19 33.494 2.164 0.948 0.858 0.944 0.833 CA 1.460 19 residues pruned to eliminate duplicates V: 45 46.467 2.181 0.781 0.768 0.955 0.636 CB 1.490 35 residues pruned to eliminate duplicates W: 20 57.772 2.387 1.361 0.890 1.000 0.579 CA 1.691 20 residues pruned to eliminate duplicates X: 24 41.609 2.143 1.076 0.881 0.957 0.913 CB 1.475 24 residues pruned to eliminate duplicates Y: 13 23.050 1.980 0.556 0.822 1.000 0.583 CA 1.633 13 residues pruned to eliminate duplicates Z: 18 44.144 2.224 1.167 0.928 1.000 0.765 CA 1.556 19 residues pruned to eliminate duplicates Z: 21 48.079 2.266 1.221 0.955 1.000 0.600 CB 1.468 21 residues pruned to eliminate duplicates Z: 18 46.522 2.232 1.324 0.930 0.941 0.824 CA 1.616 18 residues pruned to eliminate duplicates Z: 23 50.530 2.227 1.129 0.957 1.000 0.864 CB 1.560 23 residues pruned to eliminate duplicates Z: 19 31.025 2.322 0.356 0.945 1.000 1.000 CB 1.607 19 residues pruned to eliminate duplicates Z: 20 43.297 2.082 1.403 0.902 0.947 0.737 CA 1.495 20 residues pruned to eliminate duplicates Z: 19 36.831 2.330 0.677 0.952 1.000 1.000 CB 1.530 19 residues pruned to eliminate duplicates Z: 19 32.890 2.152 0.880 0.906 0.944 0.889 CA 1.443 18 residues pruned to eliminate duplicates Z: 22 41.376 2.287 0.834 0.953 1.000 0.905 CB 1.481 22 residues pruned to eliminate duplicates Z: 14 20.614 1.905 0.632 0.864 0.923 0.769 CB 1.461 13 residues pruned to eliminate duplicates Z: 8 11.666 1.789 0.938 0.642 0.857 0.429 CA 1.298 Z: 65 69.609 2.272 1.061 0.731 0.969 0.516 CB 1.558 51 residues pruned to eliminate duplicates Z: 19 42.459 2.142 1.210 0.895 1.000 0.556 CA 1.515 19 residues pruned to eliminate duplicates Z: 19 40.086 2.367 0.759 0.956 1.000 0.667 CB 1.558 19 residues pruned to eliminate duplicates Z: 20 48.364 2.298 1.103 0.935 1.000 0.632 CB 1.601 21 residues pruned to eliminate duplicates Z: 19 45.639 2.373 1.051 0.907 1.000 0.944 CA 1.571 19 residues pruned to eliminate duplicates Z: 24 30.295 2.107 0.576 0.868 0.957 0.826 CB 1.453 24 residues pruned to eliminate duplicates Z: 18 33.646 2.185 0.888 0.920 0.941 0.824 CA 1.480 18 residues pruned to eliminate duplicates Z: 23 38.887 2.209 1.017 0.898 0.909 0.455 CB 1.464 23 residues pruned to eliminate duplicates Z: 8 11.005 1.840 0.415 0.854 1.000 1.000 CA 1.180 8 residues pruned to eliminate duplicates Z: 14 21.425 1.940 0.526 0.948 1.000 0.846 CB 1.386 Z: 8 10.598 1.858 0.356 0.846 1.000 1.000 CA 1.181 8 residues pruned to eliminate duplicates Z: 20 47.632 2.276 1.141 0.939 1.000 0.632 CB 1.558 20 residues pruned to eliminate duplicates Z: 23 48.467 2.223 1.069 0.948 1.000 0.909 CB 1.552 23 residues pruned to eliminate duplicates Z: 14 24.399 2.294 0.270 0.907 1.000 0.846 CA 1.651 13 residues pruned to eliminate duplicates Z: 23 46.122 2.203 1.039 0.945 1.000 0.500 CB 1.514 23 residues pruned to eliminate duplicates Z: 23 47.521 2.202 1.065 0.954 1.000 1.000 CB 1.533 23 residues pruned to eliminate duplicates Z: 23 43.003 2.204 0.976 0.935 1.000 0.909 CB 1.467 23 residues pruned to eliminate duplicates Z: 20 41.301 2.345 0.867 0.871 1.000 0.789 CA 1.578 20 residues pruned to eliminate duplicates Z: 18 27.227 2.212 0.734 0.841 0.882 0.824 CA 1.455 18 residues pruned to eliminate duplicates Z: 17 34.123 2.434 0.487 0.935 1.000 1.000 CA 1.641 17 residues pruned to eliminate duplicates Z: 23 45.978 2.212 0.932 0.949 1.000 0.864 CB 1.582 23 residues pruned to eliminate duplicates Z: 19 36.001 2.333 0.596 0.959 1.000 0.833 CB 1.563 20 residues pruned to eliminate duplicates Z: 19 44.401 2.319 1.107 0.858 0.944 0.833 CA 1.670 19 residues pruned to eliminate duplicates Z: 7 8.646 2.040 0.632 0.749 0.833 0.500 CA 1.019 7 residues pruned to eliminate duplicates Z: 7 17.311 2.156 0.686 0.841 1.000 0.833 CA 1.450 7 residues pruned to eliminate duplicates Z: 13 19.331 2.063 0.670 0.701 1.000 0.500 CB 1.349 13 residues pruned to eliminate duplicates Z: 13 26.784 2.066 0.983 0.835 0.833 0.583 CB 1.697 13 residues pruned to eliminate duplicates Z: 18 37.519 2.205 1.098 0.883 0.941 0.647 CA 1.512 18 residues pruned to eliminate duplicates Z: 18 43.218 2.347 0.941 0.950 1.000 1.000 CB 1.588 18 residues pruned to eliminate duplicates Z: 13 20.070 2.010 0.577 0.907 1.000 0.667 CA 1.299 Z: 10 9.912 1.712 0.924 0.631 0.778 0.667 CA 1.141 8 residues pruned to eliminate duplicates Z: 23 38.700 2.184 0.900 0.904 0.955 0.864 CB 1.484 23 residues pruned to eliminate duplicates Z: 10 15.749 1.981 0.293 0.884 1.000 0.778 CB 1.481 13 residues pruned to eliminate duplicates Z: 23 41.129 2.204 0.893 0.907 1.000 0.591 CB 1.494 23 residues pruned to eliminate duplicates Z: 18 46.050 2.247 1.184 0.891 1.000 0.588 CA 1.637 18 residues pruned to eliminate duplicates Z: 13 19.859 1.990 0.719 0.915 0.917 0.583 CA 1.292 13 residues pruned to eliminate duplicates Z: 11 12.097 1.926 0.422 0.794 0.800 0.700 CA 1.349 11 residues pruned to eliminate duplicates Z: 12 20.744 1.992 0.572 0.902 1.000 0.636 CA 1.424 12 residues pruned to eliminate duplicates Z: 23 36.309 2.149 1.028 0.908 0.955 0.455 CB 1.321 23 residues pruned to eliminate duplicates Z: 18 35.503 2.234 0.879 0.930 0.941 0.882 CA 1.524 18 residues pruned to eliminate duplicates Z: 15 20.950 1.869 0.663 0.934 0.929 0.857 CB 1.353 14 residues pruned to eliminate duplicates Z: 15 24.102 1.883 0.851 0.939 0.929 0.857 CB 1.383 15 residues pruned to eliminate duplicates Z: 10 10.753 1.763 0.280 0.866 1.000 0.889 CA 1.163 10 residues pruned to eliminate duplicates Z: 16 15.762 1.883 0.431 0.636 0.933 0.467 CB 1.424 13 residues pruned to eliminate duplicates Z: 19 29.211 2.100 0.709 0.914 1.000 0.944 CA 1.357 19 residues pruned to eliminate duplicates Z: 23 49.489 2.218 1.139 0.941 1.000 0.500 CB 1.543 23 residues pruned to eliminate duplicates Z: 23 45.320 2.185 1.004 0.934 1.000 0.682 CB 1.539 23 residues pruned to eliminate duplicates Z: 27 42.443 2.258 1.101 0.845 0.923 0.692 CB 1.413 25 residues pruned to eliminate duplicates Z: 12 18.940 1.998 0.475 0.898 1.000 0.818 CA 1.386 12 residues pruned to eliminate duplicates Z: 13 24.823 2.034 0.941 0.789 0.833 0.667 CB 1.690 13 residues pruned to eliminate duplicates Z: 18 38.404 2.295 1.022 0.947 1.000 0.412 CB 1.387 18 residues pruned to eliminate duplicates Z: 14 22.889 1.948 0.624 0.949 1.000 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 23 49.175 2.194 1.105 0.948 1.000 0.955 CB 1.568 23 residues pruned to eliminate duplicates Z: 6 3.932 1.609 0.928 0.329 0.600 0.600 CB 1.140 Z: 18 45.353 2.231 1.370 0.894 0.941 0.706 CA 1.586 19 residues pruned to eliminate duplicates Z: 13 25.732 2.011 0.791 0.885 0.917 0.750 CB 1.625 13 residues pruned to eliminate duplicates Z: 8 10.758 1.807 0.943 0.745 0.857 0.714 CA 1.085 8 residues pruned to eliminate duplicates Z: 7 3.752 1.577 0.724 0.232 0.833 0.500 N 0.924 6 residues pruned to eliminate duplicates Z: 13 18.358 1.850 0.765 0.832 0.917 0.500 CA 1.329 13 residues pruned to eliminate duplicates Z: 21 49.535 2.187 1.384 0.949 1.000 0.300 CB 1.466 21 residues pruned to eliminate duplicates Z: 18 31.477 2.208 0.799 0.886 1.000 0.765 CA 1.386 18 residues pruned to eliminate duplicates Z: 13 27.164 1.852 1.383 0.861 0.917 0.333 CB 1.424 13 residues pruned to eliminate duplicates Z: 12 17.939 1.979 0.752 0.883 0.818 0.364 CA 1.379 13 residues pruned to eliminate duplicates Z: 15 34.469 2.323 0.668 0.915 1.000 0.643 CB 1.680 15 residues pruned to eliminate duplicates Z: 18 37.066 2.363 0.731 0.896 1.000 0.706 CA 1.575 18 residues pruned to eliminate duplicates Z: 23 30.209 2.128 0.736 0.886 0.909 0.727 CB 1.383 23 residues pruned to eliminate duplicates Z: 23 37.698 2.182 0.973 0.911 0.955 0.727 CB 1.386 23 residues pruned to eliminate duplicates Z: 19 48.155 2.310 1.291 0.907 0.944 0.778 CA 1.615 19 residues pruned to eliminate duplicates Z: 14 17.735 1.865 0.595 0.942 1.000 0.923 CA 1.147 12 residues pruned to eliminate duplicates Z: 18 42.376 2.193 1.201 0.938 0.941 0.471 CB 1.574 18 residues pruned to eliminate duplicates Z: 23 47.456 2.217 1.036 0.942 1.000 0.727 CB 1.555 23 residues pruned to eliminate duplicates Z: 15 11.768 1.789 0.348 0.868 0.929 0.857 CA 1.027 15 residues pruned to eliminate duplicates Z: 13 22.975 2.013 0.549 0.904 0.917 0.667 CB 1.652 13 residues pruned to eliminate duplicates Z: 20 30.888 2.294 0.380 0.951 1.000 1.000 CB 1.543 20 residues pruned to eliminate duplicates Z: 13 23.422 2.026 0.740 0.927 1.000 0.833 CA 1.345 13 residues pruned to eliminate duplicates Z: 13 25.005 2.048 0.685 0.945 1.000 0.833 CA 1.447 13 residues pruned to eliminate duplicates Z: 33 41.095 2.230 1.067 0.714 0.938 0.250 CB 1.385 33 residues pruned to eliminate duplicates Z: 14 15.357 1.867 0.231 0.909 1.000 0.923 CB 1.316 14 residues pruned to eliminate duplicates Z: 13 20.153 2.285 0.185 0.907 1.000 0.917 CA 1.528 13 residues pruned to eliminate duplicates Z: 18 45.347 2.231 1.230 0.925 0.941 0.588 CA 1.648 18 residues pruned to eliminate duplicates Z: 23 52.543 2.208 1.130 0.958 1.000 0.818 CB 1.634 23 residues pruned to eliminate duplicates Z: 34 50.217 2.310 0.871 0.744 0.970 0.727 CA 1.678 35 residues pruned to eliminate duplicates Z: 11 12.235 1.919 0.412 0.777 0.900 0.700 CA 1.242 11 residues pruned to eliminate duplicates Z: 19 22.032 2.037 0.434 0.908 1.000 0.889 CA 1.263 19 residues pruned to eliminate duplicates Z: 11 14.384 1.927 0.422 0.842 0.900 0.400 CA 1.375 11 residues pruned to eliminate duplicates Z: 13 18.679 2.005 0.426 0.936 1.000 1.000 CA 1.313 13 residues pruned to eliminate duplicates Z: 14 25.385 1.918 1.123 0.936 1.000 0.615 CB 1.204 14 residues pruned to eliminate duplicates Z: 13 24.238 2.059 0.663 0.929 1.000 0.750 CA 1.430 13 residues pruned to eliminate duplicates Z: 8 4.012 1.497 0.560 0.372 0.714 0.429 CB 1.042 8 residues pruned to eliminate duplicates Z: 15 23.196 1.867 0.853 0.949 1.000 0.786 CB 1.236 15 residues pruned to eliminate duplicates Z: 32 48.258 2.091 1.057 0.859 0.935 0.710 CA 1.584 34 residues pruned to eliminate duplicates Z: 13 14.550 1.971 0.125 0.939 1.000 0.917 CA 1.316 13 residues pruned to eliminate duplicates Z: 35 43.896 2.173 0.863 0.727 0.971 0.706 CA 1.562 35 residues pruned to eliminate duplicates Z: 12 26.007 2.076 0.888 0.845 1.000 0.636 CA 1.487 12 residues pruned to eliminate duplicates Z: 10 11.870 1.768 0.795 0.582 0.889 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 71 48.136 2.127 0.684 0.692 0.943 0.729 CB 1.429 74 residues pruned to eliminate duplicates Z: 13 24.359 1.957 0.891 0.934 1.000 0.917 CB 1.325 13 residues pruned to eliminate duplicates Z: 15 17.175 1.844 0.263 0.933 1.000 0.857 CB 1.375 15 residues pruned to eliminate duplicates Z: 20 51.750 2.347 1.275 0.950 1.000 0.632 CB 1.533 20 residues pruned to eliminate duplicates Z: 29 43.380 2.318 0.739 0.801 0.964 0.786 CA 1.622 29 residues pruned to eliminate duplicates Z: 14 23.905 1.963 0.798 0.936 1.000 0.923 CB 1.308 14 residues pruned to eliminate duplicates Z: 21 46.281 2.323 1.143 0.947 0.950 0.850 CB 1.513 21 residues pruned to eliminate duplicates Z: 22 41.726 2.181 1.050 0.910 1.000 0.476 CB 1.444 22 residues pruned to eliminate duplicates Z: 22 35.151 2.251 0.605 0.931 1.000 1.000 CB 1.483 22 residues pruned to eliminate duplicates Z: 13 21.823 1.983 0.885 0.891 0.917 0.417 CA 1.321 13 residues pruned to eliminate duplicates Z: 15 20.832 1.948 0.871 0.785 0.929 0.714 CB 1.280 15 residues pruned to eliminate duplicates Z: 12 7.643 1.635 0.786 0.254 0.818 0.545 CB 1.279 19 residues pruned to eliminate duplicates Z: 15 26.597 1.889 0.866 0.947 1.000 0.857 CB 1.393 15 residues pruned to eliminate duplicates Z: 7 9.646 2.066 -0.076 0.832 1.000 0.500 CA 1.549 7 residues pruned to eliminate duplicates Z: 8 13.455 1.973 0.573 0.860 0.857 0.429 CB 1.406 8 residues pruned to eliminate duplicates Z: 22 50.164 2.225 1.335 0.948 1.000 0.381 CB 1.455 22 residues pruned to eliminate duplicates Z: 22 46.584 2.267 1.128 0.961 1.000 0.762 CB 1.443 22 residues pruned to eliminate duplicates Z: 11 17.350 1.859 0.797 0.805 1.000 0.600 CB 1.258 11 residues pruned to eliminate duplicates Z: 14 21.077 1.936 0.866 0.911 1.000 0.769 CB 1.146 14 residues pruned to eliminate duplicates Z: 19 52.857 2.312 1.265 0.924 1.000 0.778 CA 1.670 19 residues pruned to eliminate duplicates Z: 38 42.794 2.231 0.987 0.692 0.919 0.378 CB 1.450 38 residues pruned to eliminate duplicates Z: 14 18.480 1.867 0.643 0.858 0.923 0.692 CB 1.333 14 residues pruned to eliminate duplicates Z: 8 12.848 1.948 0.398 0.823 1.000 0.857 CA 1.347 8 residues pruned to eliminate duplicates Z: 23 22.874 2.052 0.640 0.724 0.955 0.864 CA 1.240 23 residues pruned to eliminate duplicates Z: 12 13.673 1.922 0.687 0.520 0.818 0.545 CB 1.523 12 residues pruned to eliminate duplicates Z: 22 33.586 2.230 0.768 0.915 0.952 0.476 CB 1.379 22 residues pruned to eliminate duplicates Z: 7 4.487 1.288 0.817 0.437 1.000 0.833 CB 0.836 Z: 24 45.454 2.180 1.209 0.952 0.957 0.565 CB 1.417 24 residues pruned to eliminate duplicates 6 1.694 1.526 0.866 0.298 0.600 0.600 CB 0.555 ? Z: 24 41.855 2.113 1.112 0.909 1.000 0.435 CB 1.388 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 23.241 1.913 0.717 0.935 1.000 0.857 CB 1.318 15 residues pruned to eliminate duplicates Z: 16 19.466 1.882 0.910 0.803 1.000 0.733 CB 1.073 16 residues pruned to eliminate duplicates Z: 13 21.998 1.961 0.840 0.926 1.000 0.583 CB 1.234 13 residues pruned to eliminate duplicates Z: 14 20.982 1.912 1.001 0.869 0.923 0.846 CB 1.204 14 residues pruned to eliminate duplicates Z: 15 18.878 1.947 0.894 0.801 1.000 0.786 CB 1.051 15 residues pruned to eliminate duplicates Z: 16 17.305 1.874 0.778 0.805 1.000 0.733 CB 1.027 16 residues pruned to eliminate duplicates Z: 14 24.576 1.974 0.819 0.945 1.000 0.769 CB 1.315 14 residues pruned to eliminate duplicates Z: 15 23.048 1.924 1.013 0.878 1.000 0.643 CB 1.154 15 residues pruned to eliminate duplicates Z: 15 24.998 1.909 0.804 0.938 1.000 0.714 CB 1.349 15 residues pruned to eliminate duplicates Z: 11 18.821 2.016 1.215 0.814 1.000 0.500 CB 1.015 11 residues pruned to eliminate duplicates Z: 75 70.163 2.240 1.043 0.746 0.919 0.757 CB 1.557 77 residues pruned to eliminate duplicates Z: 13 14.355 1.864 0.550 0.714 1.000 0.500 CA 1.181 13 residues pruned to eliminate duplicates Z: 32 53.051 2.212 1.076 0.761 0.968 0.677 CA 1.701 32 residues pruned to eliminate duplicates Z: 67 65.598 2.255 0.916 0.711 0.955 0.727 CB 1.617 67 residues pruned to eliminate duplicates Z: 30 50.006 2.328 0.989 0.781 0.966 0.724 CA 1.622 30 residues pruned to eliminate duplicates Z: 31 54.954 2.281 1.075 0.803 1.000 0.733 CB 1.627 31 residues pruned to eliminate duplicates Z: 43 49.324 2.156 0.962 0.728 0.929 0.667 CB 1.578 43 residues pruned to eliminate duplicates Z: 33 49.427 2.225 1.088 0.726 0.938 0.656 CA 1.637 33 residues pruned to eliminate duplicates Z: 41 46.271 2.202 0.919 0.651 0.925 0.625 CA 1.626 41 residues pruned to eliminate duplicates Z: 32 47.175 2.214 0.922 0.758 0.968 0.710 CA 1.635 32 residues pruned to eliminate duplicates Z: 64 65.955 2.266 0.920 0.732 0.952 0.714 CB 1.628 64 residues pruned to eliminate duplicates Z: 32 52.220 2.259 1.064 0.778 0.935 0.806 CA 1.683 32 residues pruned to eliminate duplicates Z: 30 50.515 2.304 0.944 0.830 0.931 0.862 CA 1.691 30 residues pruned to eliminate duplicates Z: 32 52.463 2.256 1.115 0.769 0.935 0.710 CA 1.664 32 residues pruned to eliminate duplicates Z: 31 50.866 2.292 1.012 0.763 0.967 0.667 CA 1.649 31 residues pruned to eliminate duplicates Z: 30 60.234 2.322 1.126 0.804 1.000 0.690 CA 1.737 30 residues pruned to eliminate duplicates Z: 31 49.327 2.275 1.137 0.767 0.900 0.833 CA 1.624 31 residues pruned to eliminate duplicates Z: 30 55.778 2.314 1.061 0.833 0.966 0.828 CA 1.688 30 residues pruned to eliminate duplicates Z: 32 50.694 2.265 0.996 0.777 0.968 0.645 CA 1.630 32 residues pruned to eliminate duplicates Z: 32 52.621 2.249 1.156 0.758 0.968 0.677 CA 1.601 32 residues pruned to eliminate duplicates Z: 30 51.324 2.324 1.024 0.779 0.966 0.724 CA 1.641 30 residues pruned to eliminate duplicates Z: 33 46.081 2.221 1.019 0.765 0.938 0.688 CB 1.531 33 residues pruned to eliminate duplicates Z: 31 57.627 2.287 1.165 0.790 0.967 0.700 CA 1.704 31 residues pruned to eliminate duplicates Z: 31 53.297 2.285 1.068 0.781 0.933 0.767 CA 1.722 31 residues pruned to eliminate duplicates Z: 64 73.370 2.299 0.978 0.774 0.984 0.714 CB 1.621 64 residues pruned to eliminate duplicates Z: 65 70.109 2.272 0.963 0.758 0.984 0.703 CB 1.588 65 residues pruned to eliminate duplicates Z: 94 78.129 2.280 0.896 0.751 0.978 0.688 CB 1.531 94 residues pruned to eliminate duplicates Z: 63 69.351 2.289 1.008 0.745 0.952 0.694 CB 1.617 63 residues pruned to eliminate duplicates Z: 36 51.970 2.324 1.006 0.749 0.971 0.543 CB 1.553 36 residues pruned to eliminate duplicates Z: 41 40.752 2.200 1.071 0.657 0.900 0.650 CB 1.359 41 residues pruned to eliminate duplicates Z: 68 70.744 2.239 1.003 0.726 0.970 0.642 CB 1.620 68 residues pruned to eliminate duplicates Z: 64 70.693 2.301 0.994 0.759 0.952 0.698 CB 1.620 64 residues pruned to eliminate duplicates Z: 64 71.165 2.289 1.036 0.763 0.952 0.619 CB 1.599 64 residues pruned to eliminate duplicates Z: 65 67.605 2.281 0.997 0.742 0.969 0.531 CB 1.542 65 residues pruned to eliminate duplicates Z: 40 45.600 2.271 0.925 0.653 0.949 0.538 CB 1.528 40 residues pruned to eliminate duplicates Z: 65 65.932 2.230 1.060 0.713 0.953 0.484 CB 1.552 65 residues pruned to eliminate duplicates Z: 42 43.488 2.176 1.027 0.655 0.927 0.341 CB 1.438 42 residues pruned to eliminate duplicates Z: 38 52.058 2.260 1.143 0.710 0.973 0.405 CB 1.501 38 residues pruned to eliminate duplicates Z: 37 47.201 2.256 1.142 0.691 0.944 0.389 CB 1.447 37 residues pruned to eliminate duplicates Z: 11 16.423 2.201 0.374 0.846 1.000 0.700 CA 1.276 11 residues pruned to eliminate duplicates Z: 44 41.595 2.202 0.624 0.726 0.953 0.744 CB 1.518 44 residues pruned to eliminate duplicates Z: 44 37.252 2.215 0.532 0.768 0.884 0.744 CB 1.495 44 residues pruned to eliminate duplicates Z: 45 44.339 2.219 0.639 0.749 0.955 0.795 CB 1.542 45 residues pruned to eliminate duplicates Z: 10 17.830 2.180 0.315 0.901 1.000 0.667 CA 1.479 10 residues pruned to eliminate duplicates Z: 31 35.606 2.262 0.549 0.806 0.967 0.800 CB 1.470 31 residues pruned to eliminate duplicates Z: 45 40.697 2.186 0.559 0.745 0.932 0.841 CB 1.552 46 residues pruned to eliminate duplicates Z: 22 30.545 2.180 0.422 0.929 1.000 0.857 CB 1.504 22 residues pruned to eliminate duplicates Z: 106 81.763 2.264 0.842 0.741 0.962 0.705 CB 1.602 107 residues pruned to eliminate duplicates Z: 22 35.692 2.232 0.584 0.952 1.000 0.905 CB 1.517 22 residues pruned to eliminate duplicates Z: 45 39.208 2.177 0.527 0.766 0.955 0.795 CB 1.471 45 residues pruned to eliminate duplicates Z: 42 40.442 2.168 0.645 0.719 0.951 0.659 CB 1.527 42 residues pruned to eliminate duplicates Z: 45 37.494 2.175 0.477 0.738 0.932 0.750 CB 1.526 45 residues pruned to eliminate duplicates Z: 44 37.280 2.144 0.572 0.755 0.930 0.791 CB 1.445 44 residues pruned to eliminate duplicates Z: 20 38.075 2.296 0.762 0.950 1.000 0.737 CB 1.489 20 residues pruned to eliminate duplicates Z: 31 39.073 2.247 0.888 0.828 0.933 0.700 CB 1.357 31 residues pruned to eliminate duplicates Z: 17 46.657 2.382 1.342 0.919 0.938 0.688 CB 1.571 17 residues pruned to eliminate duplicates Z: 43 42.581 2.173 0.835 0.712 0.881 0.500 CB 1.543 43 residues pruned to eliminate duplicates Z: 44 44.731 2.144 0.876 0.710 0.907 0.512 CB 1.546 43 residues pruned to eliminate duplicates Z: 18 26.986 2.044 0.951 0.738 0.882 0.412 CB 1.503 18 residues pruned to eliminate duplicates Z: 24 33.462 2.148 0.945 0.742 0.913 0.391 CB 1.473 24 residues pruned to eliminate duplicates Z: 12 3.417 1.629 0.176 0.275 0.636 0.364 CA 1.091 12 residues pruned to eliminate duplicates Z: 20 18.711 1.946 0.595 0.511 0.842 0.474 CB 1.625 20 residues pruned to eliminate duplicates Z: 20 42.583 2.308 1.075 0.880 0.947 0.737 CA 1.561 20 residues pruned to eliminate duplicates Z: 63 72.439 2.300 1.053 0.748 0.968 0.694 CB 1.614 63 residues pruned to eliminate duplicates Z: 36 46.666 2.308 0.848 0.731 0.971 0.771 CB 1.547 36 residues pruned to eliminate duplicates Z: 64 72.141 2.300 1.020 0.755 0.968 0.683 CB 1.610 64 residues pruned to eliminate duplicates Z: 40 44.808 2.230 0.907 0.670 0.949 0.692 CB 1.520 40 residues pruned to eliminate duplicates Z: 39 43.457 2.254 1.024 0.651 0.921 0.553 CB 1.458 39 residues pruned to eliminate duplicates Z: 37 47.341 2.280 0.987 0.702 0.972 0.583 CB 1.491 37 residues pruned to eliminate duplicates Z: 65 65.432 2.259 0.896 0.757 0.953 0.703 CB 1.594 65 residues pruned to eliminate duplicates Z: 63 76.349 2.320 1.125 0.751 0.952 0.548 CB 1.651 63 residues pruned to eliminate duplicates Z: 65 71.031 2.276 1.002 0.740 0.969 0.672 CB 1.622 65 residues pruned to eliminate duplicates Z: 64 72.038 2.261 1.058 0.731 0.984 0.571 CB 1.609 64 residues pruned to eliminate duplicates Z: 64 72.201 2.294 1.038 0.750 0.984 0.540 CB 1.582 64 residues pruned to eliminate duplicates Z: 108 75.608 2.237 0.832 0.736 0.935 0.636 CB 1.544 108 residues pruned to eliminate duplicates Z: 65 68.430 2.256 0.948 0.739 1.000 0.578 CB 1.571 65 residues pruned to eliminate duplicates Z: 64 73.986 2.289 1.046 0.771 0.968 0.603 CB 1.618 64 residues pruned to eliminate duplicates Z: 64 73.638 2.290 1.049 0.772 0.984 0.635 CB 1.580 64 residues pruned to eliminate duplicates Z: 65 67.893 2.257 0.971 0.743 0.953 0.656 CB 1.610 65 residues pruned to eliminate duplicates Z: 65 73.032 2.287 1.067 0.738 0.969 0.625 CB 1.611 65 residues pruned to eliminate duplicates Z: 16 20.350 1.995 0.505 0.570 1.000 0.600 CA 1.635 16 residues pruned to eliminate duplicates Z: 15 21.306 2.092 0.602 0.614 0.929 0.643 CB 1.642 15 residues pruned to eliminate duplicates Z: 17 23.708 1.995 0.841 0.609 0.938 0.625 CB 1.552 17 residues pruned to eliminate duplicates Z: 16 24.265 2.057 0.949 0.626 0.867 0.400 CB 1.601 16 residues pruned to eliminate duplicates Z: 43 51.495 2.224 1.095 0.765 0.929 0.405 CB 1.452 43 residues pruned to eliminate duplicates Z: 17 23.150 1.967 0.888 0.591 0.875 0.562 CB 1.633 17 residues pruned to eliminate duplicates Z: 13 29.459 2.029 0.974 0.868 0.917 0.583 CB 1.693 14 residues pruned to eliminate duplicates Z: 14 29.067 1.867 1.014 0.928 1.000 0.769 CB 1.502 14 residues pruned to eliminate duplicates Z: 17 25.803 1.955 0.716 0.627 1.000 0.438 CB 1.706 16 residues pruned to eliminate duplicates Z: 14 23.612 1.906 0.998 0.766 0.923 0.692 CB 1.471 14 residues pruned to eliminate duplicates Z: 16 25.435 1.997 0.832 0.661 0.933 0.533 CB 1.656 16 residues pruned to eliminate duplicates Z: 17 23.680 1.971 0.679 0.627 0.938 0.688 CB 1.694 17 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 30 B: 120 CC for partial structure against native data = 45.04 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.511, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.768, Connect. = 0.806 for dens.mod. cycle 5 TimeTaking 45.5