null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:13 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: ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.ins Phases from ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.phi Native data from ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.hkl Listing output to ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.lst Phases output to ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.phs Poly-Ala trace output to ./2ouw-1.8-parrot-hancs/2ouw-1.8-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 63 2 2 Allowed origin shift code: 10 24441 Reflections read from file ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.phi 24441 Reflections read from file ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.hkl 24441 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000184h^2 +0.000184k^2 -0.000019l^2 +0.000000kl +0.000000hl +0.000184hk 7 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 91 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.569 ** -f missing ?? ** = 0.300, Contrast = 0.302, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.382, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.498, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 983 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 247 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 46.652 2.176 1.236 0.944 1.000 0.792 CB 1.355 B: 25 48.095 2.241 1.121 0.946 1.000 0.500 CB 1.428 C: 25 50.955 2.263 1.324 0.951 0.958 0.458 CB 1.423 25 residues pruned to eliminate duplicates D: 26 50.235 2.203 1.311 0.948 1.000 0.560 CB 1.363 26 residues pruned to eliminate duplicates E: 25 42.919 2.220 1.022 0.949 0.958 0.542 CB 1.405 25 residues pruned to eliminate duplicates F: 24 51.795 2.281 1.175 0.961 1.000 0.609 CB 1.490 24 residues pruned to eliminate duplicates G: 26 48.315 2.197 1.037 0.957 1.000 0.760 CB 1.482 26 residues pruned to eliminate duplicates H: 25 42.461 2.119 1.268 0.939 1.000 0.625 CB 1.252 25 residues pruned to eliminate duplicates I: 15 30.753 2.123 1.126 0.937 0.929 0.429 CB 1.364 J: 16 25.559 1.982 0.488 0.934 1.000 0.933 CB 1.560 K: 25 47.712 2.253 1.128 0.948 0.958 0.625 CB 1.464 25 residues pruned to eliminate duplicates L: 12 11.996 1.809 0.356 0.795 1.000 0.636 CB 1.138 M: 17 20.029 1.951 0.271 0.884 0.938 0.812 CB 1.557 17 residues pruned to eliminate duplicates N: 26 48.674 2.195 1.130 0.955 1.000 0.680 CB 1.431 26 residues pruned to eliminate duplicates O: 16 28.820 2.054 0.619 0.885 1.000 0.800 CB 1.616 16 residues pruned to eliminate duplicates P: 29 30.332 2.071 0.529 0.779 0.964 0.571 CB 1.467 28 residues pruned to eliminate duplicates Q: 25 49.095 2.261 1.201 0.947 0.958 0.792 CB 1.452 25 residues pruned to eliminate duplicates R: 15 31.122 2.079 1.074 0.955 1.000 0.786 CB 1.326 16 residues pruned to eliminate duplicates S: 16 21.020 2.023 0.295 0.885 0.933 0.867 CA 1.602 16 residues pruned to eliminate duplicates T: 26 46.616 2.207 1.112 0.916 0.960 0.480 CB 1.471 26 residues pruned to eliminate duplicates U: 16 31.442 2.052 0.699 0.907 1.000 0.867 CB 1.655 16 residues pruned to eliminate duplicates V: 14 32.633 2.117 1.115 0.947 1.000 1.000 CB 1.398 14 residues pruned to eliminate duplicates W: 25 40.551 2.160 1.025 0.940 0.958 0.750 CB 1.371 25 residues pruned to eliminate duplicates X: 26 35.339 2.100 1.138 0.905 0.880 0.400 CB 1.273 26 residues pruned to eliminate duplicates Y: 25 34.648 2.108 0.623 0.925 1.000 0.833 CB 1.450 25 residues pruned to eliminate duplicates Z: 23 35.078 2.157 0.732 0.941 1.000 0.818 CB 1.390 24 residues pruned to eliminate duplicates Z: 24 52.138 2.203 1.415 0.961 1.000 0.826 CB 1.399 24 residues pruned to eliminate duplicates Z: 36 44.861 2.161 1.082 0.798 0.943 0.486 CB 1.378 28 residues pruned to eliminate duplicates Z: 16 20.894 1.952 0.431 0.895 1.000 0.667 CB 1.384 Z: 24 41.506 2.128 1.305 0.937 1.000 0.435 CB 1.228 24 residues pruned to eliminate duplicates Z: 24 50.496 2.204 1.387 0.952 1.000 0.652 CB 1.379 24 residues pruned to eliminate duplicates Z: 26 20.758 1.886 0.434 0.853 0.920 0.760 CB 1.233 Z: 28 42.421 2.108 1.224 0.852 0.926 0.556 CB 1.391 27 residues pruned to eliminate duplicates Z: 26 43.905 2.177 1.053 0.926 1.000 0.560 CB 1.378 26 residues pruned to eliminate duplicates Z: 26 47.203 2.195 1.170 0.932 0.960 0.520 CB 1.442 26 residues pruned to eliminate duplicates Z: 26 35.305 2.104 0.586 0.935 1.000 1.000 CB 1.474 26 residues pruned to eliminate duplicates Z: 16 21.642 1.911 0.629 0.830 1.000 0.733 CB 1.349 15 residues pruned to eliminate duplicates Z: 17 29.591 2.011 0.710 0.878 1.000 0.562 CB 1.562 17 residues pruned to eliminate duplicates Z: 17 25.866 1.989 0.580 0.872 1.000 0.750 CB 1.499 17 residues pruned to eliminate duplicates Z: 26 39.501 2.181 0.794 0.937 0.960 0.880 CB 1.463 26 residues pruned to eliminate duplicates Z: 20 41.499 2.150 1.646 0.939 0.947 0.421 CB 1.228 20 residues pruned to eliminate duplicates Z: 14 14.893 1.882 0.204 0.916 1.000 0.923 CB 1.287 Z: 16 28.102 2.009 0.873 0.948 1.000 0.800 CB 1.331 Z: 25 46.676 2.257 1.014 0.949 0.958 0.833 CB 1.510 25 residues pruned to eliminate duplicates Z: 15 22.022 1.945 0.600 0.874 1.000 0.714 CB 1.376 15 residues pruned to eliminate duplicates Z: 16 28.769 2.003 1.167 0.948 1.000 0.467 CB 1.182 15 residues pruned to eliminate duplicates Z: 15 29.606 2.090 1.196 0.932 0.929 0.571 CB 1.297 15 residues pruned to eliminate duplicates Z: 16 21.627 1.914 0.487 0.912 1.000 0.867 CB 1.389 Z: 16 29.004 2.028 1.200 0.944 0.933 0.800 CB 1.245 16 residues pruned to eliminate duplicates Z: 16 19.565 1.880 0.511 0.817 0.933 0.800 CB 1.447 16 residues pruned to eliminate duplicates Z: 30 30.923 2.036 0.692 0.734 0.897 0.552 CB 1.507 30 residues pruned to eliminate duplicates Z: 16 20.983 1.953 0.571 0.925 0.933 0.867 CB 1.328 16 residues pruned to eliminate duplicates Z: 26 37.434 2.151 0.572 0.958 1.000 1.000 CB 1.519 25 residues pruned to eliminate duplicates Z: 17 23.212 1.969 0.369 0.859 1.000 0.875 CA 1.585 17 residues pruned to eliminate duplicates Z: 25 34.565 2.058 0.895 0.891 0.958 0.583 CB 1.356 25 residues pruned to eliminate duplicates Z: 25 35.005 2.129 0.685 0.934 1.000 0.833 CB 1.389 25 residues pruned to eliminate duplicates Z: 25 39.862 2.111 1.140 0.898 0.958 0.667 CB 1.345 25 residues pruned to eliminate duplicates Z: 14 31.652 2.168 1.104 0.931 1.000 0.846 CB 1.345 14 residues pruned to eliminate duplicates Z: 38 42.867 2.053 0.875 0.800 1.000 0.514 CB 1.409 38 residues pruned to eliminate duplicates Z: 36 45.841 2.138 0.959 0.814 0.971 0.629 CB 1.450 36 residues pruned to eliminate duplicates Z: 17 21.539 1.958 0.703 0.813 0.938 0.750 CB 1.311 17 residues pruned to eliminate duplicates Z: 26 40.950 2.120 1.003 0.924 1.000 0.880 CB 1.354 26 residues pruned to eliminate duplicates Z: 16 26.533 2.013 0.618 0.909 0.933 0.800 CB 1.599 16 residues pruned to eliminate duplicates Z: 24 44.563 2.193 1.012 0.947 1.000 0.739 CB 1.455 24 residues pruned to eliminate duplicates Z: 26 37.909 2.147 0.904 0.910 1.000 0.800 CB 1.316 26 residues pruned to eliminate duplicates Z: 16 22.411 1.998 0.657 0.931 0.933 0.933 CB 1.308 16 residues pruned to eliminate duplicates Z: 15 19.313 1.890 0.445 0.924 1.000 0.929 CB 1.327 15 residues pruned to eliminate duplicates Z: 15 19.937 1.925 0.603 0.924 1.000 0.857 CB 1.213 15 residues pruned to eliminate duplicates Z: 24 33.125 2.106 0.695 0.950 1.000 0.870 CB 1.334 24 residues pruned to eliminate duplicates Z: 16 26.658 1.973 0.598 0.920 1.000 0.800 CB 1.537 16 residues pruned to eliminate duplicates Z: 12 16.038 1.773 0.397 0.880 1.000 0.545 CB 1.415 12 residues pruned to eliminate duplicates Z: 16 24.984 2.030 0.386 0.889 1.000 0.933 CA 1.652 16 residues pruned to eliminate duplicates Z: 25 42.241 2.222 0.828 0.935 1.000 0.917 CB 1.479 25 residues pruned to eliminate duplicates Z: 108 61.559 2.017 1.009 0.759 0.944 0.458 CB 1.236 122 residues pruned to eliminate duplicates Z: 15 26.928 2.109 1.091 0.942 0.929 0.643 CB 1.219 15 residues pruned to eliminate duplicates Z: 56 37.498 1.957 0.746 0.716 0.964 0.509 CB 1.263 45 residues pruned to eliminate duplicates Z: 16 20.404 1.904 0.467 0.919 1.000 0.867 CB 1.329 16 residues pruned to eliminate duplicates Z: 11 9.787 1.749 0.166 0.841 0.900 0.600 CA 1.258 11 residues pruned to eliminate duplicates Z: 10 11.871 1.866 0.414 0.836 1.000 0.778 CB 1.123 10 residues pruned to eliminate duplicates Z: 16 21.853 1.913 0.584 0.884 0.933 0.733 CB 1.442 16 residues pruned to eliminate duplicates Z: 15 18.457 1.895 0.549 0.929 1.000 0.857 CB 1.176 15 residues pruned to eliminate duplicates Z: 15 21.039 1.881 0.534 0.898 1.000 0.714 CB 1.394 15 residues pruned to eliminate duplicates Z: 26 30.551 2.059 0.714 0.909 0.920 0.880 CB 1.336 26 residues pruned to eliminate duplicates Z: 25 35.708 2.137 0.652 0.945 1.000 0.958 CB 1.429 25 residues pruned to eliminate duplicates Z: 16 20.137 1.915 0.736 0.901 0.933 0.800 CB 1.196 16 residues pruned to eliminate duplicates Z: 67 59.435 2.076 1.162 0.795 0.970 0.545 CB 1.298 66 residues pruned to eliminate duplicates Z: 15 27.627 2.097 0.826 0.932 1.000 0.929 CB 1.346 16 residues pruned to eliminate duplicates Z: 36 20.183 1.778 0.554 0.587 0.943 0.686 CB 1.205 36 residues pruned to eliminate duplicates Z: 16 25.842 1.971 1.013 0.912 0.933 0.600 CB 1.277 16 residues pruned to eliminate duplicates Z: 15 18.186 1.831 0.602 0.914 1.000 0.714 CB 1.172 15 residues pruned to eliminate duplicates Z: 15 16.836 2.009 0.375 0.879 0.857 0.643 CB 1.378 15 residues pruned to eliminate duplicates Z: 16 22.929 1.903 0.547 0.910 1.000 0.867 CB 1.426 16 residues pruned to eliminate duplicates Z: 37 36.280 2.045 1.138 0.749 0.917 0.472 CB 1.208 37 residues pruned to eliminate duplicates Z: 16 19.769 1.912 0.761 0.928 0.933 0.933 CB 1.138 16 residues pruned to eliminate duplicates Z: 14 26.109 2.104 0.708 0.939 1.000 1.000 CB 1.401 14 residues pruned to eliminate duplicates Z: 26 23.061 1.892 0.629 0.835 0.920 0.720 CB 1.219 26 residues pruned to eliminate duplicates Z: 15 17.782 1.929 0.300 0.891 0.929 0.929 CA 1.467 15 residues pruned to eliminate duplicates Z: 25 40.304 2.153 1.281 0.920 0.875 0.417 CB 1.348 Z: 25 37.487 2.217 0.806 0.934 0.917 0.708 CB 1.454 25 residues pruned to eliminate duplicates Z: 15 21.409 1.912 0.822 0.909 1.000 0.857 CB 1.166 15 residues pruned to eliminate duplicates Z: 26 27.620 2.065 0.388 0.906 0.960 0.920 CB 1.428 26 residues pruned to eliminate duplicates Z: 16 24.977 1.931 0.856 0.932 0.933 0.933 CB 1.347 16 residues pruned to eliminate duplicates Z: 11 17.882 1.998 0.755 0.732 0.900 0.500 CB 1.454 11 residues pruned to eliminate duplicates Z: 16 24.592 2.034 0.943 0.940 0.933 0.800 CB 1.196 16 residues pruned to eliminate duplicates Z: 15 20.694 1.965 0.716 0.911 0.929 0.214 CB 1.252 15 residues pruned to eliminate duplicates Z: 16 20.213 1.918 0.571 0.920 1.000 0.867 CB 1.219 16 residues pruned to eliminate duplicates Z: 26 43.665 2.189 0.906 0.940 1.000 0.920 CB 1.453 26 residues pruned to eliminate duplicates Z: 16 21.920 1.915 0.730 0.925 1.000 0.733 CB 1.199 16 residues pruned to eliminate duplicates Z: 15 26.224 1.938 0.872 0.886 0.929 0.929 CB 1.501 15 residues pruned to eliminate duplicates Z: 27 37.492 2.092 0.850 0.896 0.962 0.769 CB 1.415 27 residues pruned to eliminate duplicates Z: 24 38.551 2.140 0.885 0.942 1.000 1.000 CB 1.382 24 residues pruned to eliminate duplicates Z: 16 30.339 2.027 0.732 0.905 1.000 0.933 CB 1.588 16 residues pruned to eliminate duplicates Z: 25 33.110 2.131 0.543 0.931 1.000 0.958 CB 1.436 25 residues pruned to eliminate duplicates Z: 15 24.825 1.930 1.032 0.943 1.000 0.786 CB 1.173 15 residues pruned to eliminate duplicates Z: 25 31.129 2.015 0.778 0.913 0.958 0.875 CB 1.310 25 residues pruned to eliminate duplicates Z: 16 18.697 1.904 0.736 0.928 0.933 0.867 CB 1.096 16 residues pruned to eliminate duplicates Z: 16 13.287 1.691 0.672 0.871 0.933 0.533 CB 0.948 16 residues pruned to eliminate duplicates Z: 15 15.040 1.856 0.343 0.895 1.000 0.929 CB 1.156 15 residues pruned to eliminate duplicates Z: 16 19.118 1.885 0.774 0.905 0.933 0.800 CB 1.125 16 residues pruned to eliminate duplicates Z: 15 25.069 2.007 0.718 0.943 0.929 0.929 CB 1.451 15 residues pruned to eliminate duplicates Z: 15 19.228 1.891 0.468 0.911 1.000 0.929 CB 1.312 15 residues pruned to eliminate duplicates Z: 25 47.254 2.272 1.022 0.945 1.000 0.833 CB 1.454 25 residues pruned to eliminate duplicates Z: 27 45.450 2.145 1.151 0.942 1.000 0.692 CB 1.340 27 residues pruned to eliminate duplicates Z: 9 10.552 1.692 0.491 0.909 1.000 0.750 CB 1.049 Z: 25 45.072 2.087 1.384 0.951 0.958 0.542 CB 1.330 25 residues pruned to eliminate duplicates Z: 35 38.909 2.068 1.081 0.797 0.912 0.471 CB 1.311 35 residues pruned to eliminate duplicates Z: 15 18.652 1.949 0.715 0.879 0.857 0.357 CB 1.262 15 residues pruned to eliminate duplicates Z: 27 42.793 2.113 0.962 0.919 0.962 0.846 CB 1.483 27 residues pruned to eliminate duplicates Z: 13 12.467 2.045 0.006 0.925 0.917 0.917 CB 1.339 13 residues pruned to eliminate duplicates Z: 9 4.982 1.664 0.231 0.379 0.750 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 16 26.863 2.019 0.759 0.911 0.933 0.800 CB 1.482 16 residues pruned to eliminate duplicates Z: 15 20.207 1.989 0.388 0.892 1.000 0.643 CB 1.405 15 residues pruned to eliminate duplicates Z: 16 25.349 1.992 0.792 0.934 0.933 0.733 CB 1.370 16 residues pruned to eliminate duplicates Z: 55 38.162 2.010 0.646 0.707 0.926 0.704 CB 1.405 55 residues pruned to eliminate duplicates Z: 14 17.075 1.869 0.379 0.918 1.000 0.769 CB 1.296 14 residues pruned to eliminate duplicates Z: 42 32.968 1.970 0.697 0.729 0.976 0.854 CB 1.284 40 residues pruned to eliminate duplicates Z: 15 16.642 1.885 0.342 0.937 1.000 0.857 CB 1.224 15 residues pruned to eliminate duplicates Z: 24 24.153 1.934 0.514 0.925 1.000 0.870 CB 1.207 24 residues pruned to eliminate duplicates Z: 15 30.592 2.116 1.010 0.911 1.000 0.786 CB 1.362 15 residues pruned to eliminate duplicates Z: 35 45.810 2.116 1.035 0.816 0.971 0.588 CB 1.429 35 residues pruned to eliminate duplicates Z: 16 29.687 1.959 0.827 0.918 1.000 0.733 CB 1.510 16 residues pruned to eliminate duplicates Z: 15 25.060 2.036 0.540 0.923 1.000 0.929 CB 1.502 15 residues pruned to eliminate duplicates Z: 15 21.309 1.933 0.819 0.932 1.000 0.857 CB 1.131 15 residues pruned to eliminate duplicates Z: 25 34.454 2.168 0.711 0.917 1.000 0.750 CB 1.338 25 residues pruned to eliminate duplicates Z: 15 26.103 2.030 0.711 0.915 0.929 0.857 CB 1.528 15 residues pruned to eliminate duplicates Z: 17 25.886 2.013 1.055 0.886 0.938 0.812 CB 1.204 17 residues pruned to eliminate duplicates Z: 15 22.652 1.998 0.494 0.868 1.000 1.000 CB 1.483 15 residues pruned to eliminate duplicates Z: 15 28.538 2.093 1.055 0.941 1.000 0.786 CB 1.230 15 residues pruned to eliminate duplicates Z: 26 38.260 2.181 0.895 0.898 0.920 0.840 CB 1.439 26 residues pruned to eliminate duplicates Z: 25 31.632 2.101 0.485 0.949 1.000 0.958 CB 1.428 25 residues pruned to eliminate duplicates Z: 29 31.921 2.058 0.653 0.747 0.929 0.607 CB 1.532 29 residues pruned to eliminate duplicates Z: 8 7.217 1.768 -0.006 0.803 1.000 0.571 CB 1.191 8 residues pruned to eliminate duplicates Z: 24 43.477 2.237 0.799 0.945 1.000 0.957 CB 1.559 24 residues pruned to eliminate duplicates Z: 26 40.317 2.103 1.024 0.919 0.960 0.840 CB 1.390 26 residues pruned to eliminate duplicates Z: 25 38.894 2.173 0.821 0.929 0.958 0.875 CB 1.465 25 residues pruned to eliminate duplicates Z: 8 8.005 1.522 0.344 0.855 1.000 1.000 CB 1.092 8 residues pruned to eliminate duplicates Z: 10 9.242 1.606 0.625 0.873 1.000 0.667 CB 0.859 10 residues pruned to eliminate duplicates Z: 26 40.483 2.170 0.984 0.912 0.960 0.720 CB 1.388 26 residues pruned to eliminate duplicates Z: 16 24.630 1.929 0.944 0.928 0.933 0.467 CB 1.273 16 residues pruned to eliminate duplicates Z: 10 9.587 1.596 0.478 0.894 1.000 0.667 CB 0.972 9 residues pruned to eliminate duplicates Z: 9 8.630 1.664 0.388 0.885 0.875 0.875 CB 1.090 10 residues pruned to eliminate duplicates Z: 36 29.843 1.931 1.002 0.721 0.971 0.229 CB 1.100 36 residues pruned to eliminate duplicates Z: 26 41.916 2.146 0.909 0.912 1.000 0.720 CB 1.450 26 residues pruned to eliminate duplicates Z: 15 19.365 2.096 0.342 0.935 1.000 0.929 CB 1.282 15 residues pruned to eliminate duplicates Z: 16 27.275 1.959 1.022 0.937 0.933 0.600 CB 1.325 16 residues pruned to eliminate duplicates Z: 16 33.072 2.079 1.257 0.950 1.000 0.733 CB 1.255 16 residues pruned to eliminate duplicates Z: 6 5.904 1.490 0.225 0.870 1.000 1.000 CB 1.056 Z: 16 19.589 1.937 0.623 0.934 0.933 0.933 CB 1.203 16 residues pruned to eliminate duplicates Z: 25 36.543 2.118 0.981 0.905 0.958 0.917 CB 1.320 25 residues pruned to eliminate duplicates Z: 11 13.896 1.971 0.647 0.759 0.800 0.500 CB 1.344 11 residues pruned to eliminate duplicates Z: 16 17.982 1.899 0.696 0.937 0.933 0.800 CB 1.075 16 residues pruned to eliminate duplicates Z: 42 36.022 2.015 0.913 0.737 0.902 0.244 CB 1.307 42 residues pruned to eliminate duplicates Z: 10 12.740 1.830 0.450 0.853 0.889 0.556 CB 1.330 10 residues pruned to eliminate duplicates Z: 68 56.699 2.071 1.136 0.802 0.955 0.552 CB 1.259 68 residues pruned to eliminate duplicates Z: 16 15.406 1.844 0.315 0.920 1.000 0.933 CB 1.156 16 residues pruned to eliminate duplicates Z: 10 9.143 1.652 0.443 0.883 1.000 0.444 CB 0.924 10 residues pruned to eliminate duplicates Z: 16 18.415 1.904 0.663 0.935 0.933 0.933 CB 1.121 16 residues pruned to eliminate duplicates Z: 15 20.973 1.881 0.588 0.933 1.000 0.929 CB 1.309 15 residues pruned to eliminate duplicates Z: 25 37.897 2.117 0.869 0.924 1.000 0.917 CB 1.373 25 residues pruned to eliminate duplicates Z: 14 18.558 1.884 0.532 0.922 1.000 0.769 CB 1.255 14 residues pruned to eliminate duplicates Z: 26 42.586 2.233 0.783 0.917 1.000 0.960 CB 1.509 26 residues pruned to eliminate duplicates Z: 69 52.179 2.051 1.081 0.772 0.926 0.471 CB 1.258 69 residues pruned to eliminate duplicates Z: 59 39.650 1.994 0.663 0.682 0.966 0.655 CB 1.376 56 residues pruned to eliminate duplicates Z: 11 12.136 1.823 0.342 0.793 0.900 0.500 CB 1.348 11 residues pruned to eliminate duplicates Z: 24 20.847 1.894 0.615 0.655 0.870 0.609 CB 1.415 24 residues pruned to eliminate duplicates Z: 39 27.741 1.828 0.899 0.731 0.921 0.289 CB 1.143 39 residues pruned to eliminate duplicates Z: 7 8.614 1.860 0.393 0.450 1.000 1.000 CA 1.428 7 residues pruned to eliminate duplicates Z: 15 14.236 1.952 -0.030 0.929 1.000 0.929 CB 1.407 15 residues pruned to eliminate duplicates Z: 67 55.817 2.081 1.050 0.790 0.955 0.470 CB 1.308 67 residues pruned to eliminate duplicates Z: 28 20.895 1.848 0.573 0.754 0.926 0.593 CB 1.192 28 residues pruned to eliminate duplicates Z: 14 21.665 1.989 0.440 0.911 1.000 0.923 CB 1.487 14 residues pruned to eliminate duplicates Z: 15 16.338 1.898 0.340 0.906 1.000 0.857 CB 1.221 15 residues pruned to eliminate duplicates Z: 15 23.586 2.078 0.854 0.894 0.929 0.714 CB 1.264 15 residues pruned to eliminate duplicates Z: 8 10.001 1.884 0.312 0.856 0.857 0.857 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 9.009 1.609 0.562 0.854 1.000 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 10 5.780 1.717 -0.051 0.564 0.889 0.444 CB 1.250 Z: 35 23.327 1.870 0.678 0.643 0.971 0.676 CB 1.150 35 residues pruned to eliminate duplicates Z: 14 15.391 1.999 0.463 0.667 0.923 0.538 CB 1.354 14 residues pruned to eliminate duplicates Z: 45 27.299 1.972 0.386 0.692 0.909 0.705 CB 1.389 45 residues pruned to eliminate duplicates Z: 28 23.702 1.845 0.650 0.756 0.963 0.704 CB 1.239 28 residues pruned to eliminate duplicates Z: 14 18.210 1.885 0.701 0.912 1.000 0.692 CB 1.116 14 residues pruned to eliminate duplicates Z: 28 16.224 1.751 0.507 0.667 0.852 0.741 CB 1.190 28 residues pruned to eliminate duplicates Z: 8 8.571 1.853 0.082 0.752 1.000 1.000 CB 1.291 8 residues pruned to eliminate duplicates Z: 9 5.272 1.662 0.063 0.426 1.000 0.500 CB 1.140 8 residues pruned to eliminate duplicates Z: 23 33.496 2.126 0.837 0.933 0.955 0.955 CB 1.336 23 residues pruned to eliminate duplicates Z: 24 35.580 2.145 0.770 0.917 0.957 0.870 CB 1.442 24 residues pruned to eliminate duplicates Z: 7 12.550 1.688 0.785 0.826 1.000 0.833 CB 1.283 7 residues pruned to eliminate duplicates Z: 48 31.413 1.960 0.475 0.756 0.936 0.766 CB 1.349 48 residues pruned to eliminate duplicates Z: 15 23.056 1.973 0.783 0.924 0.929 0.643 CB 1.325 15 residues pruned to eliminate duplicates Z: 71 45.243 2.003 0.669 0.778 0.957 0.829 CB 1.322 70 residues pruned to eliminate duplicates Z: 25 34.352 2.125 0.562 0.931 1.000 0.958 CB 1.476 25 residues pruned to eliminate duplicates Z: 16 19.708 1.905 0.861 0.911 0.933 0.600 CB 1.090 16 residues pruned to eliminate duplicates Z: 52 38.538 2.000 0.542 0.787 0.980 0.745 CB 1.387 51 residues pruned to eliminate duplicates Z: 28 24.047 1.870 0.742 0.816 0.889 0.630 CB 1.214 26 residues pruned to eliminate duplicates Z: 25 13.437 1.838 0.506 0.556 0.792 0.625 CB 1.185 25 residues pruned to eliminate duplicates Z: 17 21.540 2.012 0.838 0.726 0.938 0.875 CB 1.267 17 residues pruned to eliminate duplicates Z: 14 22.361 2.065 0.399 0.920 1.000 1.000 CB 1.512 14 residues pruned to eliminate duplicates Z: 10 10.872 1.620 0.766 0.917 1.000 0.778 CB 0.894 9 residues pruned to eliminate duplicates Z: 33 31.724 1.977 0.982 0.764 0.938 0.656 CB 1.208 34 residues pruned to eliminate duplicates Z: 17 20.944 1.875 0.862 0.937 0.938 0.750 CB 1.113 17 residues pruned to eliminate duplicates Z: 16 20.415 1.847 0.716 0.886 1.000 0.533 CB 1.200 16 residues pruned to eliminate duplicates Z: 15 23.577 1.954 0.592 0.914 1.000 1.000 CB 1.433 15 residues pruned to eliminate duplicates 239 residues left after pruning, divided into chains as follows: A: 19 B: 6 C: 6 D: 60 E: 10 F: 110 G: 28 CC for partial structure against native data = 37.02 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.379, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.436, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.529, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.576, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1056 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 259 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 48.505 2.253 1.015 0.946 0.958 0.333 CB 1.574 B: 22 42.898 2.265 0.915 0.903 0.952 0.571 CB 1.615 22 residues pruned to eliminate duplicates C: 25 42.112 2.189 1.046 0.900 0.958 0.250 CB 1.431 26 residues pruned to eliminate duplicates D: 24 46.487 2.283 1.091 0.946 0.913 0.304 CB 1.537 24 residues pruned to eliminate duplicates E: 17 30.466 2.138 0.994 0.851 0.938 0.688 CB 1.410 F: 11 20.387 2.165 0.649 0.721 0.900 0.400 CB 1.644 G: 25 44.208 2.231 0.945 0.904 0.958 0.583 CB 1.545 25 residues pruned to eliminate duplicates H: 11 12.507 2.003 0.095 0.782 1.000 0.700 CB 1.407 11 residues pruned to eliminate duplicates I: 13 29.252 2.278 0.972 0.783 0.833 0.250 CB 1.758 13 residues pruned to eliminate duplicates J: 19 40.557 2.206 1.094 0.910 0.944 0.500 CB 1.554 19 residues pruned to eliminate duplicates K: 26 35.556 2.102 0.778 0.927 1.000 0.800 CB 1.333 17 residues pruned to eliminate duplicates L: 17 24.939 1.994 0.580 0.900 0.938 0.562 CB 1.507 M: 24 47.849 2.261 0.901 0.943 1.000 0.609 CB 1.608 24 residues pruned to eliminate duplicates N: 15 24.649 2.177 0.316 0.878 1.000 0.643 CB 1.668 O: 16 27.557 2.162 0.840 0.894 0.867 0.467 CB 1.480 P: 24 39.339 2.171 1.000 0.948 1.000 0.391 CB 1.305 26 residues pruned to eliminate duplicates Q: 38 43.580 2.134 0.915 0.774 0.892 0.514 CB 1.543 28 residues pruned to eliminate duplicates R: 14 19.065 2.067 0.514 0.909 1.000 0.769 CB 1.199 S: 37 47.187 2.165 0.894 0.798 0.944 0.472 CB 1.565 38 residues pruned to eliminate duplicates T: 24 37.235 2.166 0.806 0.932 1.000 0.609 CB 1.386 24 residues pruned to eliminate duplicates U: 17 25.003 2.086 0.348 0.912 0.938 0.812 CB 1.679 16 residues pruned to eliminate duplicates V: 14 27.880 2.074 0.853 0.878 0.923 0.769 CB 1.582 14 residues pruned to eliminate duplicates W: 26 37.167 2.086 0.957 0.926 0.960 0.320 CB 1.330 26 residues pruned to eliminate duplicates X: 16 21.934 2.014 0.538 0.910 0.933 0.600 CB 1.389 Y: 14 25.776 2.220 0.427 0.922 1.000 0.846 CB 1.588 14 residues pruned to eliminate duplicates Z: 25 48.814 2.282 0.958 0.937 0.958 0.542 CB 1.620 25 residues pruned to eliminate duplicates Z: 15 18.623 1.980 0.396 0.910 1.000 0.857 CB 1.278 Z: 15 23.082 2.164 0.286 0.914 0.929 0.929 CA 1.688 15 residues pruned to eliminate duplicates Z: 15 27.093 2.057 1.121 0.859 1.000 0.429 CB 1.221 15 residues pruned to eliminate duplicates Z: 24 47.632 2.266 1.079 0.953 0.957 0.130 CB 1.517 24 residues pruned to eliminate duplicates Z: 19 40.878 2.229 1.157 0.919 1.000 0.333 CB 1.412 19 residues pruned to eliminate duplicates Z: 25 36.036 2.130 1.003 0.908 0.958 0.708 CB 1.278 25 residues pruned to eliminate duplicates Z: 29 27.623 2.150 0.355 0.756 0.929 0.607 CB 1.536 27 residues pruned to eliminate duplicates Z: 24 52.304 2.299 1.004 0.944 1.000 0.696 CB 1.639 24 residues pruned to eliminate duplicates Z: 16 19.802 1.969 0.443 0.882 0.933 0.533 CB 1.395 15 residues pruned to eliminate duplicates Z: 17 25.969 1.925 0.819 0.888 0.938 0.750 CA 1.425 15 residues pruned to eliminate duplicates Z: 15 28.905 2.172 0.593 0.921 0.929 0.786 CA 1.692 15 residues pruned to eliminate duplicates Z: 15 21.864 1.964 0.553 0.928 1.000 0.929 CB 1.342 15 residues pruned to eliminate duplicates Z: 16 26.841 2.118 0.508 0.881 1.000 0.733 CB 1.571 16 residues pruned to eliminate duplicates Z: 24 36.192 2.155 0.818 0.926 0.957 0.696 CB 1.412 24 residues pruned to eliminate duplicates Z: 15 24.032 1.948 0.648 0.885 0.929 0.500 CB 1.555 15 residues pruned to eliminate duplicates Z: 16 24.205 2.142 0.620 0.884 0.867 0.800 CB 1.502 16 residues pruned to eliminate duplicates Z: 61 40.537 2.050 0.621 0.671 0.933 0.550 CB 1.441 46 residues pruned to eliminate duplicates Z: 16 25.203 2.143 0.311 0.915 1.000 0.867 CB 1.636 17 residues pruned to eliminate duplicates Z: 15 15.405 1.909 0.260 0.915 1.000 0.929 CB 1.210 15 residues pruned to eliminate duplicates Z: 25 41.885 2.158 0.853 0.947 1.000 0.958 CB 1.478 24 residues pruned to eliminate duplicates Z: 16 28.862 2.158 0.768 0.919 0.933 0.733 CB 1.475 16 residues pruned to eliminate duplicates Z: 35 24.351 1.959 0.489 0.687 0.912 0.706 CB 1.323 35 residues pruned to eliminate duplicates Z: 25 45.224 2.246 0.850 0.941 0.958 0.625 CB 1.608 25 residues pruned to eliminate duplicates Z: 25 46.372 2.135 1.206 0.934 1.000 0.625 CB 1.402 25 residues pruned to eliminate duplicates Z: 11 18.416 2.117 0.535 0.781 0.900 0.500 CB 1.555 11 residues pruned to eliminate duplicates Z: 51 42.048 2.048 0.811 0.742 0.900 0.460 CB 1.433 51 residues pruned to eliminate duplicates Z: 24 40.823 2.156 1.139 0.939 1.000 0.435 CB 1.283 24 residues pruned to eliminate duplicates Z: 17 20.257 1.970 0.178 0.919 1.000 0.875 CB 1.538 17 residues pruned to eliminate duplicates Z: 16 22.307 2.126 0.331 0.917 0.933 0.867 CB 1.540 16 residues pruned to eliminate duplicates Z: 14 21.932 1.973 0.599 0.917 1.000 0.846 CB 1.361 14 residues pruned to eliminate duplicates Z: 15 39.366 2.218 1.121 0.935 1.000 0.286 CB 1.558 16 residues pruned to eliminate duplicates Z: 10 12.144 1.722 0.594 0.900 1.000 0.667 CB 1.053 Z: 9 12.009 1.942 0.407 0.862 0.875 0.375 CB 1.304 Z: 23 23.446 1.975 0.445 0.830 0.955 0.727 CB 1.380 23 residues pruned to eliminate duplicates Z: 28 30.258 2.110 0.755 0.770 0.926 0.370 CB 1.337 20 residues pruned to eliminate duplicates Z: 35 44.252 2.237 0.855 0.787 0.941 0.500 CB 1.510 35 residues pruned to eliminate duplicates Z: 6 5.349 1.677 0.598 0.722 0.800 0.600 N 0.913 6 residues pruned to eliminate duplicates Z: 15 30.022 2.183 0.724 0.891 1.000 0.857 CB 1.532 15 residues pruned to eliminate duplicates Z: 16 27.890 2.086 0.497 0.932 1.000 0.733 CB 1.610 16 residues pruned to eliminate duplicates Z: 15 36.058 2.202 1.087 0.924 1.000 0.500 CB 1.473 15 residues pruned to eliminate duplicates Z: 14 24.972 2.206 0.505 0.933 0.923 0.846 CB 1.577 14 residues pruned to eliminate duplicates Z: 26 41.529 2.143 0.906 0.921 1.000 0.880 CB 1.432 25 residues pruned to eliminate duplicates Z: 26 46.760 2.210 0.818 0.938 1.000 0.520 CB 1.618 26 residues pruned to eliminate duplicates Z: 24 38.799 2.167 0.831 0.937 1.000 0.783 CB 1.419 24 residues pruned to eliminate duplicates Z: 10 19.362 2.120 0.518 0.771 0.889 0.667 CB 1.774 10 residues pruned to eliminate duplicates Z: 17 25.972 2.011 0.554 0.904 0.938 0.562 CB 1.578 17 residues pruned to eliminate duplicates Z: 15 26.250 2.081 0.769 0.924 0.929 0.571 CB 1.441 16 residues pruned to eliminate duplicates Z: 15 36.495 2.166 0.986 0.944 1.000 0.714 CB 1.570 15 residues pruned to eliminate duplicates Z: 25 42.017 2.206 0.763 0.915 0.958 0.875 CB 1.627 25 residues pruned to eliminate duplicates Z: 15 28.442 2.167 0.470 0.920 1.000 1.000 CB 1.681 15 residues pruned to eliminate duplicates Z: 16 18.231 1.906 0.237 0.882 1.000 0.800 CA 1.446 16 residues pruned to eliminate duplicates Z: 15 18.436 1.855 0.421 0.878 1.000 0.857 CB 1.357 Z: 16 26.081 2.098 0.422 0.888 1.000 0.867 CB 1.627 16 residues pruned to eliminate duplicates Z: 16 20.001 2.023 0.277 0.899 0.933 0.867 CB 1.531 16 residues pruned to eliminate duplicates Z: 10 16.284 2.025 0.540 0.859 0.889 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 17 18.487 2.009 0.019 0.887 1.000 0.875 CB 1.628 17 residues pruned to eliminate duplicates Z: 23 42.829 2.166 0.994 0.943 1.000 0.773 CB 1.465 23 residues pruned to eliminate duplicates Z: 17 27.363 2.061 0.552 0.932 1.000 0.625 CB 1.493 17 residues pruned to eliminate duplicates Z: 15 20.641 1.979 0.597 0.896 1.000 0.643 CB 1.251 15 residues pruned to eliminate duplicates Z: 17 20.131 1.980 0.482 0.897 0.938 0.750 CB 1.309 15 residues pruned to eliminate duplicates Z: 25 47.101 2.182 0.892 0.929 1.000 0.583 CB 1.630 25 residues pruned to eliminate duplicates Z: 16 24.102 1.996 0.708 0.901 1.000 0.867 CB 1.303 17 residues pruned to eliminate duplicates Z: 16 22.356 2.057 0.366 0.915 1.000 1.000 CB 1.451 16 residues pruned to eliminate duplicates Z: 26 36.726 2.118 0.639 0.935 1.000 0.920 CB 1.474 26 residues pruned to eliminate duplicates Z: 16 25.286 2.046 0.791 0.914 0.933 0.733 CB 1.350 15 residues pruned to eliminate duplicates Z: 10 15.092 1.975 0.288 0.887 1.000 1.000 CB 1.427 10 residues pruned to eliminate duplicates Z: 11 11.828 1.610 0.557 0.907 1.000 0.800 CB 1.060 10 residues pruned to eliminate duplicates Z: 13 34.317 2.210 1.114 0.930 0.917 0.417 CB 1.617 21 residues pruned to eliminate duplicates Z: 17 27.422 1.984 0.717 0.869 0.938 0.688 CB 1.568 17 residues pruned to eliminate duplicates Z: 26 47.925 2.201 0.906 0.947 0.960 0.800 CB 1.644 26 residues pruned to eliminate duplicates Z: 11 11.066 1.826 0.155 0.826 1.000 0.800 CB 1.252 9 residues pruned to eliminate duplicates Z: 16 21.928 1.967 0.496 0.893 0.933 0.800 CB 1.480 16 residues pruned to eliminate duplicates Z: 16 34.875 2.271 1.441 0.917 0.800 0.467 CB 1.432 16 residues pruned to eliminate duplicates Z: 16 28.242 2.096 0.575 0.893 1.000 0.733 CB 1.586 16 residues pruned to eliminate duplicates Z: 6 6.115 1.991 0.403 0.767 0.600 0.400 CB 1.288 6 residues pruned to eliminate duplicates Z: 15 23.918 2.077 0.661 0.911 0.929 0.429 CB 1.414 15 residues pruned to eliminate duplicates Z: 28 32.935 2.182 0.578 0.755 0.963 0.481 CB 1.524 28 residues pruned to eliminate duplicates Z: 25 39.963 2.184 0.637 0.920 1.000 0.917 CB 1.607 25 residues pruned to eliminate duplicates Z: 17 18.394 1.988 0.456 0.862 0.938 0.750 CB 1.244 17 residues pruned to eliminate duplicates Z: 25 33.864 2.105 0.603 0.945 1.000 0.917 CB 1.418 25 residues pruned to eliminate duplicates Z: 17 24.987 1.978 0.497 0.920 1.000 0.812 CB 1.486 17 residues pruned to eliminate duplicates Z: 16 22.287 1.993 0.515 0.901 1.000 0.667 CB 1.361 16 residues pruned to eliminate duplicates Z: 16 24.000 2.057 0.644 0.908 0.933 0.400 CB 1.395 16 residues pruned to eliminate duplicates Z: 26 31.715 2.157 0.411 0.886 0.960 0.800 CB 1.567 26 residues pruned to eliminate duplicates Z: 14 25.079 1.986 0.882 0.930 1.000 0.769 CB 1.302 16 residues pruned to eliminate duplicates Z: 15 22.655 2.069 0.581 0.935 0.929 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 15 27.431 2.169 0.813 0.930 0.857 0.500 CB 1.521 15 residues pruned to eliminate duplicates Z: 10 8.853 1.685 0.356 0.901 1.000 0.778 CB 0.922 10 residues pruned to eliminate duplicates Z: 26 39.612 2.210 0.642 0.932 0.960 0.800 CB 1.588 26 residues pruned to eliminate duplicates Z: 25 46.418 2.279 0.819 0.936 0.958 0.917 CB 1.660 25 residues pruned to eliminate duplicates Z: 16 32.326 2.147 0.938 0.939 0.933 0.733 CB 1.494 16 residues pruned to eliminate duplicates Z: 16 21.040 1.986 0.713 0.874 0.933 0.533 CB 1.245 16 residues pruned to eliminate duplicates Z: 14 23.301 1.833 1.012 0.876 1.000 0.615 CB 1.273 13 residues pruned to eliminate duplicates Z: 25 45.322 2.244 0.738 0.927 1.000 0.833 CB 1.662 25 residues pruned to eliminate duplicates Z: 15 26.113 2.152 0.841 0.893 0.857 0.571 CB 1.476 15 residues pruned to eliminate duplicates Z: 15 26.015 2.188 0.418 0.903 0.929 0.857 CB 1.720 15 residues pruned to eliminate duplicates Z: 15 21.259 2.043 0.697 0.943 1.000 0.143 CB 1.136 15 residues pruned to eliminate duplicates Z: 14 14.229 1.999 0.530 0.893 0.769 0.231 CB 1.205 14 residues pruned to eliminate duplicates Z: 8 7.425 1.853 0.550 0.815 0.714 0.714 CB 1.040 8 residues pruned to eliminate duplicates Z: 26 28.925 2.052 0.580 0.907 0.920 0.920 CB 1.378 26 residues pruned to eliminate duplicates Z: 26 39.922 2.083 1.188 0.936 0.960 0.280 CB 1.270 26 residues pruned to eliminate duplicates Z: 24 39.348 2.247 0.799 0.890 0.957 0.565 CB 1.526 24 residues pruned to eliminate duplicates Z: 16 16.667 1.974 0.173 0.918 0.933 0.867 CB 1.405 16 residues pruned to eliminate duplicates Z: 17 17.432 1.959 0.257 0.912 0.938 0.812 CB 1.337 16 residues pruned to eliminate duplicates Z: 25 46.050 2.277 0.786 0.927 1.000 0.750 CB 1.620 25 residues pruned to eliminate duplicates Z: 16 26.348 2.175 0.545 0.926 0.933 0.867 CB 1.521 16 residues pruned to eliminate duplicates Z: 32 22.046 1.953 0.232 0.716 0.968 0.742 CB 1.399 32 residues pruned to eliminate duplicates Z: 26 45.345 2.228 0.760 0.916 1.000 0.880 CB 1.633 26 residues pruned to eliminate duplicates Z: 16 17.656 1.961 0.356 0.895 0.933 0.867 CB 1.317 16 residues pruned to eliminate duplicates Z: 9 8.882 1.869 0.356 0.599 0.750 0.250 CB 1.503 7 residues pruned to eliminate duplicates Z: 16 15.837 1.898 0.693 0.873 0.800 0.200 CB 1.159 16 residues pruned to eliminate duplicates Z: 16 19.506 1.922 0.610 0.912 1.000 0.600 CB 1.153 16 residues pruned to eliminate duplicates Z: 17 23.200 2.037 0.328 0.851 1.000 0.875 CB 1.586 17 residues pruned to eliminate duplicates Z: 25 31.411 2.125 1.012 0.897 0.875 0.375 CB 1.227 25 residues pruned to eliminate duplicates Z: 26 45.022 2.231 0.934 0.900 0.960 0.560 CB 1.552 26 residues pruned to eliminate duplicates Z: 24 35.697 2.149 0.874 0.926 0.913 0.826 CB 1.419 24 residues pruned to eliminate duplicates Z: 17 15.896 1.941 0.252 0.884 0.938 0.812 CB 1.261 17 residues pruned to eliminate duplicates Z: 25 37.500 2.155 0.893 0.932 0.958 0.542 CB 1.367 25 residues pruned to eliminate duplicates Z: 25 33.872 2.228 0.547 0.886 0.958 0.833 CB 1.509 25 residues pruned to eliminate duplicates Z: 25 34.890 2.146 0.712 0.925 1.000 0.917 CB 1.360 25 residues pruned to eliminate duplicates Z: 13 19.829 2.027 0.560 0.818 0.917 0.667 CB 1.498 13 residues pruned to eliminate duplicates Z: 16 15.538 1.969 0.135 0.921 0.933 0.800 CB 1.355 16 residues pruned to eliminate duplicates Z: 16 18.377 1.905 0.408 0.899 1.000 0.800 CB 1.265 16 residues pruned to eliminate duplicates Z: 15 13.941 2.004 0.370 0.889 0.786 0.786 CB 1.243 15 residues pruned to eliminate duplicates Z: 7 12.378 1.829 0.548 0.904 1.000 0.833 CB 1.272 7 residues pruned to eliminate duplicates Z: 17 22.481 2.004 0.737 0.868 0.938 0.688 CB 1.259 17 residues pruned to eliminate duplicates Z: 16 26.077 2.038 0.880 0.922 0.933 0.533 CB 1.324 16 residues pruned to eliminate duplicates Z: 23 48.871 2.266 0.956 0.922 1.000 0.545 CB 1.654 23 residues pruned to eliminate duplicates Z: 11 16.042 1.712 0.610 0.860 1.000 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 15 20.372 1.980 0.591 0.888 0.929 0.643 CB 1.341 16 residues pruned to eliminate duplicates Z: 10 9.260 1.777 0.634 0.828 0.667 0.556 CB 1.200 10 residues pruned to eliminate duplicates Z: 11 11.902 1.577 0.932 0.862 1.000 0.400 CB 0.907 11 residues pruned to eliminate duplicates Z: 52 40.276 2.087 0.529 0.800 0.922 0.765 CB 1.476 52 residues pruned to eliminate duplicates Z: 32 23.877 2.012 0.358 0.664 0.968 0.581 CB 1.394 32 residues pruned to eliminate duplicates Z: 14 20.865 1.955 0.610 0.911 1.000 0.846 CB 1.303 14 residues pruned to eliminate duplicates Z: 11 13.914 2.003 0.198 0.879 1.000 0.900 CB 1.330 11 residues pruned to eliminate duplicates Z: 16 20.322 1.974 0.388 0.924 1.000 0.933 CB 1.344 16 residues pruned to eliminate duplicates Z: 16 22.449 2.095 0.480 0.877 0.933 0.733 CB 1.455 16 residues pruned to eliminate duplicates Z: 15 18.856 1.962 0.458 0.905 1.000 0.929 CB 1.254 15 residues pruned to eliminate duplicates Z: 9 8.867 1.739 0.080 0.900 1.000 0.875 CB 1.193 9 residues pruned to eliminate duplicates Z: 15 17.990 1.968 0.548 0.908 0.929 0.571 CB 1.207 15 residues pruned to eliminate duplicates Z: 6 6.303 1.655 0.429 0.821 0.800 0.800 CB 1.128 Z: 16 31.249 2.144 0.952 0.948 0.933 0.467 CB 1.427 16 residues pruned to eliminate duplicates Z: 11 14.163 1.862 0.502 0.786 0.900 0.500 CA 1.384 11 residues pruned to eliminate duplicates Z: 66 51.568 2.111 0.965 0.809 0.923 0.446 CB 1.276 60 residues pruned to eliminate duplicates Z: 61 37.815 2.057 0.577 0.633 0.933 0.517 CB 1.424 61 residues pruned to eliminate duplicates Z: 14 11.940 1.824 0.292 0.561 1.000 0.385 CB 1.325 14 residues pruned to eliminate duplicates Z: 6 6.194 1.760 0.081 0.775 1.000 0.600 CB 1.142 5 residues pruned to eliminate duplicates Z: 25 52.843 2.275 0.989 0.954 1.000 0.708 CB 1.640 25 residues pruned to eliminate duplicates Z: 16 30.332 2.136 0.705 0.933 1.000 0.867 CB 1.500 16 residues pruned to eliminate duplicates Z: 14 20.468 2.087 0.578 0.929 0.923 0.308 CB 1.307 14 residues pruned to eliminate duplicates Z: 25 42.803 2.225 0.721 0.944 0.958 0.750 CB 1.649 25 residues pruned to eliminate duplicates Z: 17 25.266 1.996 0.775 0.919 0.938 0.625 CB 1.341 17 residues pruned to eliminate duplicates Z: 15 17.560 1.982 0.686 0.909 0.929 0.357 CB 1.073 15 residues pruned to eliminate duplicates Z: 15 27.617 2.156 0.621 0.901 1.000 0.786 CB 1.507 15 residues pruned to eliminate duplicates Z: 10 12.899 1.713 0.905 0.905 1.000 0.778 CB 0.938 10 residues pruned to eliminate duplicates Z: 9 10.465 1.686 0.701 0.865 0.875 0.500 CB 1.080 9 residues pruned to eliminate duplicates Z: 29 41.585 2.159 1.129 0.873 0.929 0.429 CB 1.341 29 residues pruned to eliminate duplicates Z: 15 23.654 2.105 0.538 0.917 1.000 0.643 CB 1.378 15 residues pruned to eliminate duplicates Z: 16 26.595 2.148 0.646 0.899 0.933 0.600 CB 1.487 16 residues pruned to eliminate duplicates Z: 15 23.896 1.976 0.760 0.932 1.000 0.857 CB 1.283 15 residues pruned to eliminate duplicates Z: 25 36.332 2.155 0.670 0.923 1.000 0.833 CB 1.447 25 residues pruned to eliminate duplicates Z: 6 8.055 1.652 0.354 0.684 1.000 0.800 CB 1.360 6 residues pruned to eliminate duplicates Z: 16 25.065 2.147 0.606 0.906 0.867 0.600 CB 1.540 16 residues pruned to eliminate duplicates Z: 14 33.493 2.223 1.131 0.916 0.923 0.231 CB 1.501 14 residues pruned to eliminate duplicates Z: 15 15.125 1.877 0.157 0.871 1.000 0.786 CB 1.358 15 residues pruned to eliminate duplicates Z: 27 24.617 1.922 0.405 0.818 0.923 0.692 CB 1.469 27 residues pruned to eliminate duplicates Z: 14 30.861 2.036 1.074 0.935 1.000 0.154 CB 1.412 15 residues pruned to eliminate duplicates Z: 8 3.776 1.572 0.345 0.381 0.714 0.286 CA 1.073 Z: 51 39.188 2.070 0.555 0.783 0.940 0.780 CB 1.427 50 residues pruned to eliminate duplicates Z: 16 23.754 1.984 0.889 0.918 0.933 0.667 CB 1.236 16 residues pruned to eliminate duplicates Z: 16 25.078 1.920 0.986 0.865 1.000 0.333 CB 1.244 16 residues pruned to eliminate duplicates Z: 23 26.546 2.091 0.967 0.936 0.818 0.045 CB 1.170 23 residues pruned to eliminate duplicates Z: 11 6.852 1.660 0.239 0.664 0.900 0.400 CB 1.006 10 residues pruned to eliminate duplicates Z: 6 3.689 1.212 0.471 0.533 1.000 0.800 C 0.896 Z: 13 15.659 1.957 0.415 0.893 1.000 0.667 CB 1.172 13 residues pruned to eliminate duplicates Z: 25 41.541 2.219 0.818 0.919 0.958 0.875 CB 1.545 25 residues pruned to eliminate duplicates Z: 10 12.109 1.772 0.368 0.878 1.000 0.778 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 6.815 1.820 0.083 0.422 1.000 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 6 6.532 1.742 0.577 0.787 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates Z: 39 33.149 2.060 0.790 0.736 0.921 0.368 CB 1.281 39 residues pruned to eliminate duplicates Z: 14 18.745 2.086 0.458 0.923 1.000 0.538 CB 1.201 14 residues pruned to eliminate duplicates Z: 10 8.102 1.762 0.678 0.784 0.889 0.667 CB 0.800 10 residues pruned to eliminate duplicates Z: 38 24.740 1.891 0.699 0.597 0.919 0.514 CB 1.255 38 residues pruned to eliminate duplicates Z: 6 3.321 1.403 0.405 0.559 0.800 0.800 CA 0.889 5 residues pruned to eliminate duplicates Z: 15 20.344 1.898 0.853 0.905 0.929 0.857 CB 1.185 15 residues pruned to eliminate duplicates Z: 15 24.128 2.168 0.709 0.902 0.857 0.500 CB 1.448 15 residues pruned to eliminate duplicates Z: 16 17.098 1.948 0.486 0.843 0.933 0.600 CB 1.217 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 35.320 2.162 0.878 0.945 0.913 0.652 CB 1.375 24 residues pruned to eliminate duplicates Z: 70 52.115 2.088 0.951 0.772 0.884 0.580 CB 1.369 70 residues pruned to eliminate duplicates Z: 26 35.269 2.057 0.903 0.952 0.960 0.520 CB 1.293 26 residues pruned to eliminate duplicates Z: 36 31.536 1.982 0.817 0.737 0.857 0.314 CB 1.396 36 residues pruned to eliminate duplicates Z: 53 38.151 2.051 0.704 0.781 0.923 0.365 CB 1.280 53 residues pruned to eliminate duplicates Z: 37 41.658 2.032 1.025 0.781 0.972 0.472 CB 1.355 36 residues pruned to eliminate duplicates Z: 20 31.287 2.166 1.065 0.928 0.895 0.263 CB 1.256 20 residues pruned to eliminate duplicates Z: 36 35.569 2.068 0.839 0.784 0.914 0.457 CB 1.347 36 residues pruned to eliminate duplicates Z: 53 39.092 2.048 0.821 0.776 0.865 0.423 CB 1.316 53 residues pruned to eliminate duplicates Z: 28 33.151 2.093 0.829 0.848 0.926 0.407 CB 1.335 28 residues pruned to eliminate duplicates Z: 37 33.265 1.990 0.980 0.778 0.861 0.389 CB 1.279 37 residues pruned to eliminate duplicates Z: 66 50.210 2.126 0.900 0.774 0.908 0.369 CB 1.333 66 residues pruned to eliminate duplicates Z: 30 33.127 2.023 0.954 0.820 0.966 0.483 CB 1.221 30 residues pruned to eliminate duplicates Z: 35 36.434 2.090 0.943 0.790 0.912 0.412 CB 1.309 35 residues pruned to eliminate duplicates Z: 69 52.767 2.093 0.916 0.789 0.912 0.485 CB 1.358 69 residues pruned to eliminate duplicates Z: 28 34.388 2.093 1.000 0.771 0.889 0.481 CB 1.399 28 residues pruned to eliminate duplicates Z: 61 55.096 2.131 0.994 0.824 0.950 0.333 CB 1.330 60 residues pruned to eliminate duplicates Z: 7 6.450 1.658 0.055 0.841 0.833 0.833 CB 1.347 7 residues pruned to eliminate duplicates Z: 10 7.029 1.541 0.264 0.661 0.889 0.778 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 8.987 1.731 0.333 0.837 1.000 0.600 CB 1.303 6 residues pruned to eliminate duplicates Z: 29 31.968 2.095 0.884 0.824 0.893 0.429 CB 1.294 29 residues pruned to eliminate duplicates Z: 28 35.145 2.069 1.175 0.800 0.926 0.444 CB 1.248 28 residues pruned to eliminate duplicates Z: 36 38.522 2.076 0.974 0.791 0.914 0.571 CB 1.346 36 residues pruned to eliminate duplicates Z: 59 39.346 2.101 0.494 0.685 0.948 0.672 CB 1.464 59 residues pruned to eliminate duplicates Z: 15 13.421 1.892 0.587 0.542 1.000 0.500 CB 1.146 15 residues pruned to eliminate duplicates Z: 42 24.996 2.056 0.396 0.595 0.902 0.707 CB 1.376 42 residues pruned to eliminate duplicates Z: 6 5.706 1.823 0.003 0.520 1.000 0.800 CB 1.367 6 residues pruned to eliminate duplicates Z: 60 39.928 2.088 0.625 0.664 0.915 0.593 CB 1.438 60 residues pruned to eliminate duplicates Z: 33 24.446 1.975 0.430 0.628 1.000 0.688 CB 1.357 33 residues pruned to eliminate duplicates Z: 32 25.236 2.026 0.391 0.668 1.000 0.742 CB 1.376 32 residues pruned to eliminate duplicates Z: 31 26.796 2.008 0.567 0.645 0.933 0.667 CB 1.456 31 residues pruned to eliminate duplicates Z: 31 24.819 2.048 0.494 0.642 0.900 0.533 CB 1.441 31 residues pruned to eliminate duplicates Z: 60 38.695 2.092 0.525 0.680 0.932 0.610 CB 1.435 60 residues pruned to eliminate duplicates Z: 60 40.399 2.085 0.587 0.651 0.949 0.576 CB 1.456 60 residues pruned to eliminate duplicates Z: 61 41.518 2.087 0.556 0.681 0.950 0.633 CB 1.471 60 residues pruned to eliminate duplicates Z: 7 12.342 1.825 0.962 0.881 1.000 0.333 CB 1.019 7 residues pruned to eliminate duplicates Z: 25 25.737 2.052 0.467 0.671 1.000 0.667 CB 1.490 25 residues pruned to eliminate duplicates Z: 60 41.638 2.101 0.536 0.692 0.949 0.644 CB 1.485 60 residues pruned to eliminate duplicates Z: 16 24.766 2.101 0.429 0.798 1.000 0.800 CA 1.641 16 residues pruned to eliminate duplicates Z: 16 21.386 2.094 0.436 0.795 0.867 0.800 CA 1.635 16 residues pruned to eliminate duplicates Z: 14 20.979 2.062 0.531 0.701 0.923 0.769 CA 1.663 14 residues pruned to eliminate duplicates Z: 33 23.864 2.020 0.525 0.594 0.906 0.719 CB 1.382 33 residues pruned to eliminate duplicates Z: 29 20.854 1.957 0.375 0.574 0.929 0.643 CB 1.468 29 residues pruned to eliminate duplicates Z: 12 22.519 2.108 0.634 0.751 0.909 0.909 CA 1.733 12 residues pruned to eliminate duplicates Z: 15 22.701 2.093 0.561 0.785 0.929 0.929 CA 1.556 15 residues pruned to eliminate duplicates Z: 58 43.135 2.120 0.599 0.676 0.947 0.579 CB 1.513 60 residues pruned to eliminate duplicates Z: 17 25.496 1.983 0.442 0.906 1.000 0.688 CA 1.585 17 residues pruned to eliminate duplicates Z: 31 22.824 1.921 0.417 0.650 0.900 0.700 CB 1.480 31 residues pruned to eliminate duplicates Z: 33 27.862 1.992 0.548 0.675 0.969 0.688 CB 1.403 33 residues pruned to eliminate duplicates Z: 29 30.329 2.005 0.561 0.750 0.964 0.750 CB 1.520 29 residues pruned to eliminate duplicates Z: 45 35.548 2.152 0.526 0.704 0.886 0.591 CB 1.528 45 residues pruned to eliminate duplicates Z: 36 32.658 2.115 0.648 0.646 0.943 0.600 CB 1.466 36 residues pruned to eliminate duplicates Z: 31 28.603 2.017 0.680 0.706 0.933 0.667 CB 1.369 30 residues pruned to eliminate duplicates Z: 15 17.936 2.015 0.489 0.720 0.857 0.857 CA 1.528 15 residues pruned to eliminate duplicates Z: 28 31.218 2.175 0.647 0.709 0.926 0.556 CB 1.497 28 residues pruned to eliminate duplicates Z: 47 37.396 2.094 0.665 0.725 0.913 0.543 CB 1.415 47 residues pruned to eliminate duplicates Z: 30 28.188 2.131 0.535 0.669 0.931 0.517 CB 1.470 30 residues pruned to eliminate duplicates Z: 60 39.580 2.097 0.510 0.688 0.932 0.559 CB 1.470 60 residues pruned to eliminate duplicates Z: 62 40.947 2.057 0.554 0.703 0.934 0.689 CB 1.459 62 residues pruned to eliminate duplicates Z: 59 41.363 2.110 0.595 0.673 0.931 0.586 CB 1.478 59 residues pruned to eliminate duplicates Z: 59 40.575 2.086 0.513 0.689 0.948 0.569 CB 1.498 59 residues pruned to eliminate duplicates Z: 60 39.240 2.081 0.494 0.683 0.949 0.644 CB 1.463 60 residues pruned to eliminate duplicates Z: 47 37.924 2.122 0.637 0.714 0.891 0.609 CB 1.487 47 residues pruned to eliminate duplicates Z: 59 43.946 2.107 0.703 0.703 0.914 0.569 CB 1.463 60 residues pruned to eliminate duplicates Z: 11 16.833 2.131 0.271 0.790 0.900 0.700 CB 1.692 11 residues pruned to eliminate duplicates Z: 47 34.974 2.077 0.498 0.729 0.935 0.587 CB 1.443 47 residues pruned to eliminate duplicates Z: 59 41.461 2.110 0.640 0.679 0.914 0.603 CB 1.460 59 residues pruned to eliminate duplicates Z: 60 41.761 2.092 0.510 0.690 0.966 0.627 CB 1.496 60 residues pruned to eliminate duplicates Z: 60 43.032 2.097 0.596 0.696 0.983 0.644 CB 1.424 60 residues pruned to eliminate duplicates Z: 30 29.897 2.132 0.450 0.712 1.000 0.690 CB 1.482 30 residues pruned to eliminate duplicates Z: 29 30.722 2.154 0.540 0.729 0.929 0.571 CB 1.534 29 residues pruned to eliminate duplicates Z: 47 35.707 2.112 0.490 0.708 0.957 0.652 CB 1.447 47 residues pruned to eliminate duplicates Z: 47 38.172 2.123 0.497 0.731 0.957 0.609 CB 1.504 47 residues pruned to eliminate duplicates Z: 46 42.240 2.163 0.683 0.741 0.933 0.756 CB 1.493 46 residues pruned to eliminate duplicates Z: 60 44.821 2.098 0.584 0.684 1.000 0.661 CB 1.483 60 residues pruned to eliminate duplicates Z: 29 35.548 2.200 0.601 0.757 0.964 0.821 CB 1.573 29 residues pruned to eliminate duplicates Z: 31 31.085 2.138 0.681 0.693 0.900 0.467 CB 1.470 31 residues pruned to eliminate duplicates Z: 29 37.094 2.174 0.651 0.734 1.000 0.643 CB 1.582 29 residues pruned to eliminate duplicates Z: 62 43.112 2.047 0.578 0.710 0.967 0.672 CB 1.460 62 residues pruned to eliminate duplicates Z: 59 42.091 2.082 0.610 0.702 0.931 0.621 CB 1.473 59 residues pruned to eliminate duplicates Z: 30 34.838 2.143 0.546 0.736 1.000 0.690 CB 1.580 30 residues pruned to eliminate duplicates Z: 6 5.760 1.908 0.267 0.489 0.800 0.600 CB 1.346 6 residues pruned to eliminate duplicates Z: 8 15.682 1.895 0.623 0.898 1.000 1.000 CB 1.379 8 residues pruned to eliminate duplicates Z: 8 11.956 1.845 0.462 0.886 1.000 0.857 CB 1.209 8 residues pruned to eliminate duplicates Z: 10 12.363 1.705 0.657 0.819 1.000 0.778 CB 1.106 10 residues pruned to eliminate duplicates Z: 10 11.705 1.680 0.576 0.914 1.000 0.889 CB 1.042 10 residues pruned to eliminate duplicates Z: 10 11.225 1.680 0.569 0.916 1.000 0.889 CB 1.002 10 residues pruned to eliminate duplicates Z: 9 12.538 1.828 0.391 0.917 1.000 0.875 CA 1.230 9 residues pruned to eliminate duplicates Z: 10 12.733 1.725 0.599 0.905 1.000 0.556 CB 1.095 10 residues pruned to eliminate duplicates Z: 70 51.375 2.090 0.665 0.792 0.957 0.797 CB 1.438 70 residues pruned to eliminate duplicates Z: 69 51.244 2.096 0.693 0.783 0.971 0.691 CB 1.407 70 residues pruned to eliminate duplicates Z: 16 29.844 2.156 0.675 0.921 1.000 0.733 CB 1.502 16 residues pruned to eliminate duplicates Z: 40 37.948 2.130 0.695 0.735 0.949 0.513 CB 1.436 40 residues pruned to eliminate duplicates Z: 36 33.942 2.075 0.635 0.766 0.943 0.686 CB 1.417 36 residues pruned to eliminate duplicates Z: 69 47.002 2.097 0.598 0.784 0.941 0.676 CB 1.408 69 residues pruned to eliminate duplicates Z: 43 35.363 2.081 0.730 0.731 0.881 0.690 CB 1.397 43 residues pruned to eliminate duplicates Z: 38 31.123 2.041 0.692 0.731 0.892 0.432 CB 1.349 38 residues pruned to eliminate duplicates Z: 39 36.570 2.103 0.740 0.737 0.947 0.526 CB 1.384 39 residues pruned to eliminate duplicates Z: 38 33.783 2.081 0.790 0.723 0.865 0.351 CB 1.410 38 residues pruned to eliminate duplicates Z: 16 33.411 2.192 1.051 0.909 0.933 0.533 CB 1.459 16 residues pruned to eliminate duplicates Z: 69 47.925 2.072 0.657 0.779 0.941 0.618 CB 1.407 69 residues pruned to eliminate duplicates Z: 43 33.348 2.054 0.649 0.741 0.905 0.524 CB 1.354 43 residues pruned to eliminate duplicates Z: 42 33.876 2.078 0.802 0.744 0.829 0.439 CB 1.369 42 residues pruned to eliminate duplicates Z: 42 32.885 2.014 0.792 0.722 0.878 0.390 CB 1.326 42 residues pruned to eliminate duplicates Z: 69 44.977 2.062 0.618 0.780 0.926 0.588 CB 1.379 69 residues pruned to eliminate duplicates Z: 68 52.199 2.089 0.768 0.803 0.925 0.657 CB 1.433 70 residues pruned to eliminate duplicates Z: 32 45.782 2.138 0.996 0.854 1.000 0.452 CB 1.423 32 residues pruned to eliminate duplicates Z: 17 22.932 1.983 0.747 0.797 0.938 0.688 CB 1.361 17 residues pruned to eliminate duplicates Z: 42 32.236 2.079 0.612 0.734 0.878 0.488 CB 1.387 42 residues pruned to eliminate duplicates Z: 44 32.266 2.008 0.749 0.678 0.907 0.535 CB 1.312 44 residues pruned to eliminate duplicates Z: 11 13.662 2.040 0.895 0.545 0.900 0.800 CB 1.188 11 residues pruned to eliminate duplicates Z: 85 44.184 1.998 0.733 0.684 0.905 0.536 CB 1.299 85 residues pruned to eliminate duplicates Z: 69 52.837 2.113 0.693 0.793 0.956 0.662 CB 1.449 69 residues pruned to eliminate duplicates Z: 33 24.495 2.006 0.547 0.717 0.875 0.500 CB 1.311 33 residues pruned to eliminate duplicates Z: 41 35.463 2.062 0.728 0.727 0.925 0.350 CB 1.386 41 residues pruned to eliminate duplicates Z: 32 36.096 2.088 0.997 0.803 0.871 0.290 CB 1.370 32 residues pruned to eliminate duplicates Z: 51 44.664 2.093 0.832 0.782 0.920 0.700 CB 1.397 51 residues pruned to eliminate duplicates Z: 34 37.648 2.113 1.030 0.784 0.879 0.485 CB 1.354 34 residues pruned to eliminate duplicates Z: 38 37.130 2.132 0.877 0.742 0.865 0.459 CB 1.420 38 residues pruned to eliminate duplicates Z: 70 53.918 2.091 0.891 0.791 0.913 0.565 CB 1.393 69 residues pruned to eliminate duplicates Z: 17 24.481 1.892 0.625 0.896 1.000 0.438 CB 1.426 17 residues pruned to eliminate duplicates Z: 25 18.521 2.012 0.600 0.732 0.792 0.333 CB 1.205 25 residues pruned to eliminate duplicates Z: 68 44.134 2.031 0.711 0.777 0.940 0.567 CB 1.293 68 residues pruned to eliminate duplicates Z: 70 49.298 2.082 0.770 0.792 0.913 0.565 CB 1.365 70 residues pruned to eliminate duplicates Z: 68 53.007 2.119 0.833 0.787 0.925 0.642 CB 1.400 68 residues pruned to eliminate duplicates Z: 22 15.403 2.014 0.769 0.638 0.714 0.238 CB 1.160 22 residues pruned to eliminate duplicates Z: 52 23.918 1.977 0.242 0.632 0.922 0.608 CB 1.307 52 residues pruned to eliminate duplicates Z: 108 55.417 2.090 0.657 0.742 0.907 0.579 CB 1.374 131 residues pruned to eliminate duplicates Z: 17 18.758 2.027 0.327 0.827 1.000 0.750 CB 1.314 17 residues pruned to eliminate duplicates Z: 111 62.798 2.081 0.752 0.741 0.936 0.636 CB 1.414 111 residues pruned to eliminate duplicates Z: 17 19.601 1.921 0.318 0.870 1.000 0.812 CB 1.413 17 residues pruned to eliminate duplicates Z: 91 50.008 2.069 0.564 0.735 0.944 0.633 CB 1.397 91 residues pruned to eliminate duplicates Z: 48 25.156 1.943 0.472 0.594 0.915 0.596 CB 1.282 48 residues pruned to eliminate duplicates Z: 109 59.695 2.101 0.645 0.746 0.944 0.565 CB 1.413 109 residues pruned to eliminate duplicates Z: 87 42.249 1.979 0.679 0.669 0.907 0.570 CB 1.293 87 residues pruned to eliminate duplicates Z: 17 26.420 2.070 0.809 0.837 1.000 0.625 CB 1.319 17 residues pruned to eliminate duplicates Z: 110 61.934 2.097 0.754 0.749 0.936 0.578 CB 1.379 111 residues pruned to eliminate duplicates Z: 15 29.773 2.093 0.923 0.918 0.929 0.429 CB 1.501 15 residues pruned to eliminate duplicates Z: 18 25.617 2.049 0.904 0.813 0.941 0.294 CB 1.288 18 residues pruned to eliminate duplicates Z: 85 52.133 2.066 0.718 0.732 0.929 0.607 CB 1.401 85 residues pruned to eliminate duplicates Z: 15 27.045 2.085 1.026 0.920 0.857 0.571 CB 1.406 15 residues pruned to eliminate duplicates Z: 36 31.467 1.929 0.876 0.751 0.943 0.400 CB 1.246 36 residues pruned to eliminate duplicates Z: 25 22.515 1.921 0.794 0.632 0.875 0.375 CB 1.346 25 residues pruned to eliminate duplicates Z: 77 44.133 2.045 0.661 0.717 0.882 0.645 CB 1.388 77 residues pruned to eliminate duplicates Z: 80 48.412 2.042 0.710 0.696 0.924 0.620 CB 1.411 80 residues pruned to eliminate duplicates Z: 111 63.740 2.077 0.771 0.738 0.945 0.627 CB 1.411 111 residues pruned to eliminate duplicates Z: 72 50.023 2.062 0.677 0.780 0.944 0.592 CB 1.421 72 residues pruned to eliminate duplicates Z: 16 13.976 1.927 0.373 0.835 0.933 0.733 CB 1.095 16 residues pruned to eliminate duplicates Z: 52 42.979 2.131 0.594 0.789 0.902 0.725 CB 1.525 52 residues pruned to eliminate duplicates Z: 48 36.762 2.113 0.524 0.718 0.936 0.681 CB 1.461 48 residues pruned to eliminate duplicates Z: 71 50.537 2.073 0.669 0.779 0.943 0.643 CB 1.447 71 residues pruned to eliminate duplicates Z: 15 16.385 1.918 0.405 0.916 0.929 0.857 CB 1.236 15 residues pruned to eliminate duplicates Z: 24 21.264 1.999 0.407 0.811 0.957 0.739 CB 1.257 24 residues pruned to eliminate duplicates Z: 28 19.270 1.930 0.371 0.718 0.889 0.704 CB 1.295 28 residues pruned to eliminate duplicates Z: 52 47.252 2.131 0.692 0.807 0.922 0.706 CB 1.523 52 residues pruned to eliminate duplicates Z: 74 37.924 2.007 0.681 0.711 0.904 0.315 CB 1.202 74 residues pruned to eliminate duplicates Z: 109 60.483 2.080 0.716 0.744 0.917 0.481 CB 1.429 109 residues pruned to eliminate duplicates Z: 16 18.199 1.927 0.831 0.846 0.867 0.200 CB 1.142 16 residues pruned to eliminate duplicates Z: 70 53.508 2.099 0.677 0.791 0.971 0.623 CB 1.460 70 residues pruned to eliminate duplicates Z: 17 15.946 1.832 0.783 0.748 0.875 0.312 CB 1.118 17 residues pruned to eliminate duplicates Z: 38 33.195 2.069 0.544 0.856 0.892 0.568 CB 1.413 38 residues pruned to eliminate duplicates Z: 108 62.463 2.102 0.788 0.751 0.916 0.598 CB 1.403 108 residues pruned to eliminate duplicates Z: 39 45.459 2.130 0.761 0.779 0.974 0.632 CB 1.579 39 residues pruned to eliminate duplicates Z: 39 39.641 2.115 0.584 0.748 0.974 0.658 CB 1.579 39 residues pruned to eliminate duplicates Z: 107 62.349 2.087 0.820 0.727 0.915 0.434 CB 1.420 107 residues pruned to eliminate duplicates Z: 107 57.992 2.090 0.721 0.733 0.925 0.472 CB 1.374 107 residues pruned to eliminate duplicates Z: 37 46.702 2.188 0.777 0.802 0.972 0.722 CB 1.582 37 residues pruned to eliminate duplicates Z: 38 43.846 2.170 0.766 0.783 0.919 0.541 CB 1.596 38 residues pruned to eliminate duplicates Z: 68 42.336 2.016 0.689 0.727 0.896 0.463 CB 1.382 68 residues pruned to eliminate duplicates Z: 36 46.990 2.228 0.752 0.793 0.971 0.600 CB 1.620 36 residues pruned to eliminate duplicates Z: 71 46.008 2.016 0.741 0.724 0.943 0.486 CB 1.358 71 residues pruned to eliminate duplicates Z: 37 44.508 2.185 0.758 0.788 0.944 0.528 CB 1.588 37 residues pruned to eliminate duplicates Z: 69 50.719 2.080 0.745 0.764 0.926 0.456 CB 1.447 69 residues pruned to eliminate duplicates Z: 35 45.651 2.239 0.774 0.783 0.941 0.529 CB 1.633 35 residues pruned to eliminate duplicates Z: 70 54.284 2.092 0.820 0.773 0.957 0.435 CB 1.409 70 residues pruned to eliminate duplicates Z: 37 43.023 2.186 0.704 0.791 0.944 0.500 CB 1.579 37 residues pruned to eliminate duplicates Z: 110 58.349 2.077 0.788 0.735 0.881 0.349 CB 1.383 110 residues pruned to eliminate duplicates Z: 39 42.194 2.131 0.795 0.767 0.921 0.368 CB 1.534 39 residues pruned to eliminate duplicates Z: 36 45.991 2.171 0.934 0.783 0.971 0.457 CB 1.485 36 residues pruned to eliminate duplicates Z: 48 39.125 2.142 0.740 0.789 0.830 0.362 CB 1.431 48 residues pruned to eliminate duplicates Z: 28 32.632 2.194 0.601 0.805 0.852 0.407 CB 1.609 28 residues pruned to eliminate duplicates Z: 38 45.845 2.149 0.798 0.786 0.973 0.405 CB 1.559 38 residues pruned to eliminate duplicates Z: 37 43.511 2.179 0.838 0.770 0.917 0.389 CB 1.556 37 residues pruned to eliminate duplicates Z: 69 57.436 2.119 0.931 0.790 0.971 0.441 CB 1.359 69 residues pruned to eliminate duplicates Z: 40 36.968 2.095 0.673 0.745 0.897 0.410 CB 1.511 40 residues pruned to eliminate duplicates Z: 37 48.448 2.187 0.867 0.806 0.972 0.583 CB 1.558 37 residues pruned to eliminate duplicates Z: 37 48.111 2.171 0.829 0.806 1.000 0.528 CB 1.546 37 residues pruned to eliminate duplicates Z: 106 56.033 2.091 0.714 0.730 0.933 0.448 CB 1.329 106 residues pruned to eliminate duplicates Z: 92 51.241 2.058 0.754 0.740 0.901 0.264 CB 1.332 92 residues pruned to eliminate duplicates Z: 38 44.363 2.141 0.813 0.771 0.973 0.378 CB 1.519 38 residues pruned to eliminate duplicates Z: 111 59.676 2.077 0.818 0.737 0.891 0.382 CB 1.367 111 residues pruned to eliminate duplicates Z: 36 39.596 2.218 0.770 0.784 0.886 0.429 CB 1.499 36 residues pruned to eliminate duplicates Z: 38 46.290 2.174 0.907 0.778 0.946 0.459 CB 1.518 38 residues pruned to eliminate duplicates Z: 36 49.736 2.219 0.839 0.796 0.971 0.457 CB 1.637 36 residues pruned to eliminate duplicates Z: 36 42.884 2.161 0.873 0.816 0.914 0.314 CB 1.488 36 residues pruned to eliminate duplicates Z: 13 12.843 1.829 0.673 0.690 0.917 0.417 CB 1.111 13 residues pruned to eliminate duplicates Z: 30 20.070 1.886 0.393 0.739 0.862 0.517 CB 1.329 30 residues pruned to eliminate duplicates Z: 13 10.318 1.953 0.485 0.615 0.667 0.167 CB 1.382 13 residues pruned to eliminate duplicates Z: 26 24.563 1.986 0.708 0.834 0.920 0.720 CB 1.180 26 residues pruned to eliminate duplicates Z: 28 26.331 1.952 0.529 0.789 0.963 0.667 CB 1.368 28 residues pruned to eliminate duplicates Z: 29 22.974 1.933 0.457 0.771 0.929 0.500 CB 1.306 29 residues pruned to eliminate duplicates Z: 28 24.694 1.990 0.469 0.792 0.889 0.667 CB 1.416 28 residues pruned to eliminate duplicates Z: 30 22.536 1.890 0.622 0.747 0.897 0.621 CB 1.221 30 residues pruned to eliminate duplicates Z: 28 21.627 1.949 0.296 0.767 0.926 0.593 CB 1.404 28 residues pruned to eliminate duplicates Z: 27 25.163 1.938 0.586 0.798 0.923 0.615 CB 1.340 27 residues pruned to eliminate duplicates Z: 28 24.660 1.964 0.559 0.764 0.889 0.593 CB 1.380 28 residues pruned to eliminate duplicates Z: 27 25.109 2.003 0.505 0.803 0.923 0.577 CB 1.358 27 residues pruned to eliminate duplicates Z: 28 28.045 1.990 0.686 0.795 0.889 0.556 CB 1.398 28 residues pruned to eliminate duplicates Z: 27 26.081 2.005 0.621 0.800 0.885 0.692 CB 1.369 27 residues pruned to eliminate duplicates Z: 27 23.901 2.016 0.405 0.816 0.923 0.500 CB 1.363 27 residues pruned to eliminate duplicates Z: 28 29.594 1.990 0.653 0.814 0.963 0.630 CB 1.368 28 residues pruned to eliminate duplicates Z: 29 23.118 1.942 0.592 0.771 0.857 0.464 CB 1.297 29 residues pruned to eliminate duplicates Z: 20 15.650 1.801 0.700 0.774 0.895 0.474 CB 1.028 20 residues pruned to eliminate duplicates Z: 29 23.528 1.904 0.705 0.794 0.821 0.429 CB 1.288 29 residues pruned to eliminate duplicates Z: 27 28.000 2.003 0.681 0.808 0.885 0.538 CB 1.409 27 residues pruned to eliminate duplicates Z: 24 21.979 1.867 0.791 0.774 0.913 0.435 CB 1.178 24 residues pruned to eliminate duplicates Z: 27 26.799 1.987 0.859 0.788 0.885 0.577 CB 1.249 27 residues pruned to eliminate duplicates Z: 28 25.209 1.948 0.697 0.789 0.889 0.556 CB 1.281 28 residues pruned to eliminate duplicates Z: 16 23.032 1.971 0.908 0.847 0.933 0.533 CB 1.258 16 residues pruned to eliminate duplicates Z: 28 25.044 1.988 0.661 0.783 0.815 0.481 CB 1.396 28 residues pruned to eliminate duplicates Z: 27 32.201 2.005 0.797 0.825 0.923 0.615 CB 1.433 26 residues pruned to eliminate duplicates 214 residues left after pruning, divided into chains as follows: A: 9 B: 59 C: 11 D: 108 E: 27 CC for partial structure against native data = 33.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.404, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.462, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1146 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 269 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 55.595 2.299 1.046 0.928 1.000 0.792 CB 1.689 B: 26 49.962 2.263 0.940 0.952 0.960 0.600 CB 1.633 26 residues pruned to eliminate duplicates C: 26 49.628 2.261 0.946 0.884 1.000 0.480 CB 1.630 26 residues pruned to eliminate duplicates D: 25 61.700 2.315 1.118 0.947 1.000 0.708 CB 1.775 26 residues pruned to eliminate duplicates E: 25 52.185 2.305 1.026 0.883 0.958 0.375 CB 1.721 25 residues pruned to eliminate duplicates F: 10 22.663 2.230 0.421 0.828 1.000 0.556 CB 1.794 G: 7 12.351 2.112 0.162 0.761 1.000 0.500 CA 1.629 7 residues pruned to eliminate duplicates H: 27 33.578 2.272 0.801 0.735 0.808 0.346 CB 1.613 17 residues pruned to eliminate duplicates I: 25 59.156 2.314 1.104 0.956 1.000 0.417 CB 1.704 25 residues pruned to eliminate duplicates J: 95 54.476 2.070 0.807 0.720 0.872 0.394 CB 1.411 34 residues pruned to eliminate duplicates K: 24 62.115 2.381 1.114 0.939 1.000 0.522 CB 1.787 24 residues pruned to eliminate duplicates L: 16 24.223 1.999 0.498 0.920 1.000 0.733 CB 1.472 M: 11 12.110 2.082 0.253 0.763 0.700 0.500 CB 1.661 11 residues pruned to eliminate duplicates N: 16 18.848 1.906 0.519 0.871 0.933 0.800 CB 1.313 16 residues pruned to eliminate duplicates O: 24 63.490 2.382 1.165 0.949 1.000 0.435 CB 1.771 24 residues pruned to eliminate duplicates P: 25 46.974 2.317 0.892 0.896 0.917 0.750 CB 1.710 25 residues pruned to eliminate duplicates Q: 24 61.188 2.402 1.055 0.937 1.000 0.652 CB 1.800 24 residues pruned to eliminate duplicates R: 11 17.416 2.039 0.530 0.808 0.800 0.400 CB 1.687 10 residues pruned to eliminate duplicates S: 15 30.559 2.174 0.665 0.898 0.929 0.643 CA 1.739 16 residues pruned to eliminate duplicates T: 14 20.255 1.953 0.570 0.908 1.000 0.846 CB 1.301 14 residues pruned to eliminate duplicates U: 16 26.934 2.109 0.422 0.912 1.000 0.800 CB 1.642 V: 16 25.137 2.102 0.293 0.920 1.000 0.800 CB 1.682 16 residues pruned to eliminate duplicates W: 16 28.361 2.083 0.670 0.879 1.000 0.667 CB 1.526 16 residues pruned to eliminate duplicates X: 25 25.146 1.808 0.704 0.940 1.000 0.667 CB 1.157 Y: 15 15.515 1.880 0.143 0.903 1.000 0.786 CB 1.376 15 residues pruned to eliminate duplicates Z: 15 30.040 2.128 0.641 0.922 1.000 0.786 CB 1.617 15 residues pruned to eliminate duplicates Z: 13 21.005 2.063 0.439 0.937 1.000 1.000 CB 1.421 13 residues pruned to eliminate duplicates Z: 30 30.524 2.109 0.574 0.741 0.897 0.483 CB 1.534 31 residues pruned to eliminate duplicates Z: 25 46.815 2.283 1.046 0.935 0.917 0.333 CB 1.555 25 residues pruned to eliminate duplicates Z: 16 24.350 2.007 0.679 0.849 0.933 0.733 CB 1.482 16 residues pruned to eliminate duplicates Z: 12 12.792 2.064 0.085 0.895 0.909 0.909 CB 1.358 12 residues pruned to eliminate duplicates Z: 25 43.160 2.253 0.974 0.911 0.875 0.500 CB 1.605 25 residues pruned to eliminate duplicates Z: 26 48.684 2.288 0.933 0.874 0.960 0.720 CB 1.669 26 residues pruned to eliminate duplicates Z: 10 14.125 2.246 0.100 0.768 0.889 0.667 CB 1.691 10 residues pruned to eliminate duplicates Z: 9 6.031 1.848 0.077 0.408 0.875 0.500 CB 1.348 Z: 15 29.344 2.094 0.814 0.929 1.000 0.643 CB 1.445 Z: 16 25.445 2.090 0.338 0.931 1.000 0.867 CB 1.642 16 residues pruned to eliminate duplicates Z: 15 20.779 1.961 0.501 0.905 1.000 0.643 CB 1.342 15 residues pruned to eliminate duplicates Z: 26 37.919 2.267 0.551 0.861 0.960 0.840 CB 1.650 26 residues pruned to eliminate duplicates Z: 24 21.186 1.793 0.755 0.941 0.913 0.522 CB 1.067 24 residues pruned to eliminate duplicates Z: 15 24.318 2.132 0.522 0.913 0.929 0.500 CB 1.527 15 residues pruned to eliminate duplicates Z: 13 18.754 1.926 0.551 0.831 0.917 0.750 CB 1.485 13 residues pruned to eliminate duplicates Z: 15 26.959 2.092 0.511 0.927 1.000 0.786 CB 1.598 15 residues pruned to eliminate duplicates Z: 16 25.173 2.055 0.804 0.933 0.933 0.867 CB 1.311 16 residues pruned to eliminate duplicates Z: 15 21.247 1.915 0.642 0.875 1.000 1.000 CB 1.313 Z: 16 15.677 2.015 0.125 0.922 0.933 0.867 CB 1.345 16 residues pruned to eliminate duplicates Z: 16 24.983 2.121 0.337 0.893 1.000 0.800 CB 1.633 16 residues pruned to eliminate duplicates Z: 26 42.194 2.236 0.659 0.907 0.960 0.920 CB 1.684 26 residues pruned to eliminate duplicates Z: 14 17.618 1.840 0.451 0.852 1.000 0.538 CB 1.354 14 residues pruned to eliminate duplicates Z: 26 22.623 1.938 0.346 0.818 0.920 0.760 CB 1.430 15 residues pruned to eliminate duplicates Z: 16 23.922 1.947 0.604 0.860 1.000 0.800 CB 1.454 16 residues pruned to eliminate duplicates Z: 14 24.100 2.137 0.660 0.908 0.923 0.846 CB 1.449 14 residues pruned to eliminate duplicates Z: 16 23.396 2.078 0.332 0.859 1.000 0.667 CB 1.607 16 residues pruned to eliminate duplicates Z: 17 19.043 1.891 0.500 0.812 0.938 0.812 CB 1.365 17 residues pruned to eliminate duplicates Z: 36 52.636 2.297 0.837 0.792 0.943 0.457 CB 1.730 36 residues pruned to eliminate duplicates Z: 16 18.397 2.064 0.143 0.856 0.933 0.733 CB 1.591 16 residues pruned to eliminate duplicates Z: 25 52.047 2.306 0.865 0.933 1.000 0.667 CB 1.724 25 residues pruned to eliminate duplicates Z: 16 22.516 2.076 0.270 0.880 1.000 0.667 CB 1.597 16 residues pruned to eliminate duplicates Z: 14 14.880 1.905 0.320 0.880 0.923 0.692 CB 1.289 14 residues pruned to eliminate duplicates Z: 15 28.931 2.137 0.531 0.918 1.000 0.857 CA 1.667 15 residues pruned to eliminate duplicates Z: 10 9.787 1.775 0.266 0.913 1.000 0.889 CB 1.028 Z: 15 21.703 2.043 0.417 0.924 1.000 0.929 CB 1.407 15 residues pruned to eliminate duplicates Z: 16 25.184 1.997 0.530 0.927 0.933 0.733 CB 1.598 16 residues pruned to eliminate duplicates Z: 16 21.928 2.069 0.230 0.834 1.000 0.733 CB 1.668 16 residues pruned to eliminate duplicates Z: 16 25.136 2.020 0.695 0.830 0.933 0.800 CA 1.527 16 residues pruned to eliminate duplicates Z: 14 19.746 2.107 0.239 0.946 1.000 0.923 CB 1.451 14 residues pruned to eliminate duplicates Z: 27 34.438 2.200 0.650 0.782 0.885 0.462 CB 1.640 28 residues pruned to eliminate duplicates Z: 16 25.044 2.016 0.755 0.865 0.933 0.600 CB 1.435 16 residues pruned to eliminate duplicates Z: 11 11.113 1.945 0.356 0.718 0.800 0.400 CB 1.367 11 residues pruned to eliminate duplicates Z: 15 26.010 2.015 0.740 0.941 1.000 0.929 CB 1.376 15 residues pruned to eliminate duplicates Z: 14 22.825 2.083 0.813 0.887 0.923 0.846 CB 1.309 14 residues pruned to eliminate duplicates Z: 15 33.789 2.078 1.140 0.939 1.000 0.643 CB 1.411 15 residues pruned to eliminate duplicates Z: 13 21.255 2.066 0.568 0.917 0.917 0.333 CB 1.458 42 residues pruned to eliminate duplicates Z: 26 35.276 2.238 0.315 0.935 0.960 0.960 CB 1.741 26 residues pruned to eliminate duplicates Z: 15 26.353 2.019 0.729 0.936 1.000 0.786 CB 1.405 14 residues pruned to eliminate duplicates Z: 16 18.350 1.801 0.662 0.922 1.000 0.733 CB 1.113 16 residues pruned to eliminate duplicates Z: 16 20.664 2.031 0.374 0.891 0.933 0.800 CA 1.474 16 residues pruned to eliminate duplicates Z: 15 22.933 2.115 0.353 0.906 1.000 0.500 CB 1.524 15 residues pruned to eliminate duplicates Z: 15 31.690 2.179 0.549 0.907 1.000 0.500 CA 1.784 15 residues pruned to eliminate duplicates Z: 16 24.597 2.071 0.338 0.916 1.000 1.000 CB 1.618 16 residues pruned to eliminate duplicates Z: 16 21.887 2.029 0.362 0.912 0.933 0.867 CB 1.552 16 residues pruned to eliminate duplicates Z: 15 30.200 2.160 0.701 0.897 0.929 0.857 CA 1.693 15 residues pruned to eliminate duplicates Z: 17 19.697 1.889 0.540 0.839 0.938 0.688 CA 1.349 17 residues pruned to eliminate duplicates Z: 16 20.663 2.049 0.387 0.897 0.867 0.667 CB 1.550 16 residues pruned to eliminate duplicates Z: 17 22.000 1.944 0.394 0.857 1.000 0.875 CA 1.496 17 residues pruned to eliminate duplicates Z: 25 23.158 1.800 0.540 0.940 1.000 0.917 CB 1.184 25 residues pruned to eliminate duplicates Z: 28 36.267 2.159 0.541 0.873 0.963 0.852 CA 1.586 28 residues pruned to eliminate duplicates Z: 16 18.742 1.970 0.401 0.868 1.000 0.800 CB 1.281 16 residues pruned to eliminate duplicates Z: 25 53.271 2.319 1.043 0.889 0.958 0.583 CB 1.724 25 residues pruned to eliminate duplicates Z: 11 9.991 1.719 0.246 0.921 1.000 0.900 CB 1.038 10 residues pruned to eliminate duplicates Z: 60 41.078 2.091 0.504 0.676 0.949 0.593 CB 1.523 49 residues pruned to eliminate duplicates Z: 15 19.091 2.009 0.358 0.922 1.000 0.786 CB 1.315 15 residues pruned to eliminate duplicates Z: 17 25.384 2.045 0.446 0.883 0.938 0.688 CB 1.655 17 residues pruned to eliminate duplicates Z: 20 16.635 1.810 0.221 0.945 1.000 0.947 CB 1.195 20 residues pruned to eliminate duplicates Z: 6 7.281 1.535 0.217 0.833 1.000 1.000 N 1.308 Z: 24 23.970 1.819 0.587 0.948 1.000 0.913 CB 1.196 24 residues pruned to eliminate duplicates Z: 26 21.468 1.929 0.360 0.812 0.880 0.680 CB 1.418 26 residues pruned to eliminate duplicates Z: 15 26.126 2.044 0.939 0.921 1.000 0.357 CB 1.240 15 residues pruned to eliminate duplicates Z: 24 14.537 1.753 0.082 0.940 0.957 0.957 CB 1.161 24 residues pruned to eliminate duplicates Z: 12 19.632 1.943 0.514 0.924 1.000 1.000 CB 1.412 12 residues pruned to eliminate duplicates Z: 14 29.915 2.154 0.974 0.928 0.923 0.769 CB 1.480 14 residues pruned to eliminate duplicates Z: 16 26.025 1.968 0.572 0.885 1.000 0.733 CB 1.568 16 residues pruned to eliminate duplicates Z: 15 24.824 1.969 0.626 0.929 1.000 0.929 CB 1.451 15 residues pruned to eliminate duplicates Z: 13 20.629 2.020 0.345 0.919 1.000 1.000 CB 1.545 13 residues pruned to eliminate duplicates Z: 15 32.297 2.141 0.642 0.921 1.000 0.643 CA 1.727 15 residues pruned to eliminate duplicates Z: 28 16.010 1.827 0.557 0.552 0.815 0.296 CB 1.264 28 residues pruned to eliminate duplicates Z: 15 25.473 2.031 0.630 0.940 1.000 0.857 CB 1.428 15 residues pruned to eliminate duplicates Z: 14 18.511 2.041 0.274 0.904 1.000 0.923 CB 1.407 14 residues pruned to eliminate duplicates Z: 16 20.053 1.958 0.565 0.881 0.933 0.733 CB 1.311 16 residues pruned to eliminate duplicates Z: 25 39.866 2.283 0.470 0.935 1.000 1.000 CA 1.690 25 residues pruned to eliminate duplicates Z: 16 19.737 2.092 0.383 0.893 0.867 0.667 CB 1.459 16 residues pruned to eliminate duplicates Z: 25 46.463 2.294 0.940 0.879 0.958 0.667 CB 1.613 25 residues pruned to eliminate duplicates Z: 15 16.043 1.897 0.303 0.893 0.929 0.786 CB 1.341 15 residues pruned to eliminate duplicates Z: 73 57.852 2.117 0.858 0.771 0.931 0.486 CB 1.466 73 residues pruned to eliminate duplicates Z: 17 25.577 2.056 0.467 0.877 1.000 0.750 CB 1.539 17 residues pruned to eliminate duplicates Z: 14 21.169 1.798 1.013 0.904 1.000 0.615 CB 1.156 Z: 26 20.990 1.899 0.544 0.816 0.880 0.720 CB 1.237 26 residues pruned to eliminate duplicates Z: 10 10.682 2.020 0.273 0.589 0.889 0.556 CB 1.431 10 residues pruned to eliminate duplicates Z: 25 45.291 2.207 0.908 0.926 1.000 0.333 CB 1.539 25 residues pruned to eliminate duplicates Z: 60 42.307 2.109 0.542 0.675 0.932 0.542 CB 1.547 60 residues pruned to eliminate duplicates Z: 15 20.953 2.013 0.555 0.913 1.000 0.714 CB 1.266 15 residues pruned to eliminate duplicates Z: 10 4.228 1.620 -0.030 0.392 0.889 0.556 CB 1.132 6 residues pruned to eliminate duplicates Z: 11 10.129 1.688 0.509 0.768 1.000 0.900 CB 0.991 11 residues pruned to eliminate duplicates Z: 15 27.903 2.058 0.847 0.948 1.000 0.714 CB 1.355 15 residues pruned to eliminate duplicates Z: 38 42.199 2.215 0.548 0.749 0.919 0.811 CA 1.762 39 residues pruned to eliminate duplicates Z: 20 17.646 1.815 0.369 0.922 1.000 0.684 CB 1.145 34 residues pruned to eliminate duplicates Z: 24 54.558 2.378 0.870 0.923 1.000 0.609 CB 1.798 24 residues pruned to eliminate duplicates Z: 14 24.176 2.140 0.352 0.919 1.000 0.923 CA 1.633 14 residues pruned to eliminate duplicates Z: 16 17.642 1.889 0.597 0.792 0.933 0.667 CB 1.252 16 residues pruned to eliminate duplicates Z: 26 37.626 2.279 0.466 0.909 0.920 0.920 CA 1.738 26 residues pruned to eliminate duplicates Z: 17 9.088 1.860 0.263 0.798 0.812 0.688 CB 0.917 17 residues pruned to eliminate duplicates Z: 8 14.692 1.859 0.693 0.860 1.000 0.571 CA 1.297 8 residues pruned to eliminate duplicates Z: 12 14.094 1.780 0.826 0.895 0.727 0.455 CB 1.289 Z: 24 24.817 1.826 0.635 0.941 1.000 0.826 CB 1.203 11 residues pruned to eliminate duplicates Z: 15 17.291 2.006 0.335 0.879 0.929 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 15 18.481 2.000 0.542 0.912 0.929 0.429 CB 1.222 15 residues pruned to eliminate duplicates Z: 15 17.688 1.948 0.687 0.887 0.857 0.571 CB 1.210 15 residues pruned to eliminate duplicates Z: 25 52.256 2.309 0.873 0.915 1.000 0.583 CB 1.743 25 residues pruned to eliminate duplicates Z: 10 15.892 2.151 0.305 0.818 0.778 0.444 CB 1.840 10 residues pruned to eliminate duplicates Z: 10 19.620 2.028 0.523 0.885 1.000 0.667 CB 1.529 10 residues pruned to eliminate duplicates Z: 16 22.706 2.072 0.444 0.881 0.933 0.667 CB 1.520 16 residues pruned to eliminate duplicates Z: 26 45.313 2.311 0.701 0.894 0.960 0.720 CA 1.723 26 residues pruned to eliminate duplicates Z: 15 24.502 2.104 0.409 0.886 0.929 0.786 CB 1.716 15 residues pruned to eliminate duplicates Z: 19 20.550 1.755 0.773 0.893 1.000 0.889 CB 1.117 44 residues pruned to eliminate duplicates Z: 15 21.340 1.918 0.557 0.918 1.000 0.929 CB 1.347 15 residues pruned to eliminate duplicates Z: 20 14.575 1.772 0.246 0.934 1.000 0.895 CB 1.056 20 residues pruned to eliminate duplicates Z: 6 7.721 1.591 0.532 0.817 0.800 0.600 O 1.344 6 residues pruned to eliminate duplicates Z: 15 26.930 2.013 0.988 0.922 0.929 0.714 CB 1.362 15 residues pruned to eliminate duplicates Z: 15 21.627 2.084 0.432 0.919 1.000 0.571 CB 1.366 15 residues pruned to eliminate duplicates Z: 9 7.468 1.529 0.249 0.880 1.000 0.750 CB 1.002 9 residues pruned to eliminate duplicates Z: 25 48.321 2.295 0.788 0.918 1.000 0.667 CB 1.696 25 residues pruned to eliminate duplicates Z: 10 7.123 1.844 0.305 0.516 0.778 0.444 CA 1.249 10 residues pruned to eliminate duplicates Z: 26 33.767 2.172 0.411 0.887 0.960 0.880 CA 1.654 26 residues pruned to eliminate duplicates Z: 15 24.357 2.021 0.537 0.908 1.000 0.714 CB 1.488 15 residues pruned to eliminate duplicates Z: 60 43.047 2.117 0.539 0.677 0.932 0.661 CB 1.568 60 residues pruned to eliminate duplicates Z: 8 6.876 2.034 0.388 0.873 0.429 0.429 CB 1.564 8 residues pruned to eliminate duplicates Z: 11 15.641 1.820 0.514 0.852 0.900 0.600 CA 1.475 11 residues pruned to eliminate duplicates Z: 9 7.446 1.705 0.318 0.791 0.875 0.375 CB 1.037 9 residues pruned to eliminate duplicates Z: 13 22.428 2.060 0.563 0.918 1.000 0.750 CB 1.418 13 residues pruned to eliminate duplicates Z: 16 19.207 1.917 0.489 0.907 1.000 0.800 CB 1.235 16 residues pruned to eliminate duplicates Z: 10 10.020 1.753 0.557 0.892 1.000 0.556 CB 0.879 10 residues pruned to eliminate duplicates Z: 16 12.395 1.876 0.109 0.873 1.000 0.933 CB 1.120 16 residues pruned to eliminate duplicates Z: 7 14.173 1.784 0.749 0.828 1.000 0.500 CA 1.397 7 residues pruned to eliminate duplicates Z: 15 29.573 2.075 1.060 0.935 0.929 0.500 CB 1.389 15 residues pruned to eliminate duplicates Z: 11 19.483 1.885 1.056 0.926 0.900 0.800 CB 1.239 Z: 15 17.350 1.923 0.268 0.910 1.000 0.714 CB 1.348 15 residues pruned to eliminate duplicates Z: 22 15.603 1.875 0.160 0.764 0.857 0.571 CB 1.445 22 residues pruned to eliminate duplicates Z: 16 11.175 1.820 0.412 0.838 1.000 0.533 CB 0.839 16 residues pruned to eliminate duplicates Z: 17 27.881 2.196 0.758 0.785 0.938 0.875 CB 1.499 17 residues pruned to eliminate duplicates Z: 31 30.455 2.002 0.623 0.670 0.967 0.533 CA 1.513 31 residues pruned to eliminate duplicates Z: 20 20.900 1.850 0.581 0.926 1.000 0.895 CB 1.149 20 residues pruned to eliminate duplicates Z: 16 27.863 2.090 0.522 0.900 1.000 0.600 CB 1.615 16 residues pruned to eliminate duplicates Z: 25 46.060 2.306 0.951 0.899 0.958 0.458 CB 1.559 25 residues pruned to eliminate duplicates Z: 7 6.995 1.891 0.566 0.800 0.833 0.667 CB 0.890 7 residues pruned to eliminate duplicates Z: 15 27.569 2.067 0.790 0.924 1.000 0.643 CB 1.399 15 residues pruned to eliminate duplicates Z: 26 51.991 2.279 0.842 0.923 1.000 0.680 CB 1.741 26 residues pruned to eliminate duplicates Z: 16 28.141 2.045 0.870 0.948 1.000 0.733 CB 1.312 16 residues pruned to eliminate duplicates Z: 8 11.911 1.820 0.594 0.753 1.000 0.571 CB 1.238 8 residues pruned to eliminate duplicates Z: 14 24.686 2.098 0.606 0.928 1.000 1.000 CB 1.423 14 residues pruned to eliminate duplicates Z: 15 22.004 2.088 0.596 0.870 0.929 0.429 CB 1.388 15 residues pruned to eliminate duplicates Z: 8 5.525 1.668 0.390 0.772 0.857 0.714 CB 0.826 8 residues pruned to eliminate duplicates Z: 15 21.942 1.934 0.698 0.910 0.929 0.571 CB 1.364 15 residues pruned to eliminate duplicates Z: 10 13.238 1.885 0.412 0.837 0.889 0.444 CA 1.395 9 residues pruned to eliminate duplicates Z: 60 41.357 2.096 0.577 0.639 0.915 0.492 CB 1.563 60 residues pruned to eliminate duplicates Z: 9 10.954 1.932 0.178 0.846 1.000 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 12 17.412 2.013 0.509 0.735 0.818 0.545 CA 1.710 12 residues pruned to eliminate duplicates Z: 16 25.679 2.103 0.396 0.876 1.000 0.667 CB 1.641 16 residues pruned to eliminate duplicates Z: 10 10.579 1.759 0.503 0.906 1.000 0.556 CB 0.949 10 residues pruned to eliminate duplicates Z: 11 8.589 1.720 0.458 0.893 0.800 0.100 CB 0.972 11 residues pruned to eliminate duplicates Z: 7 3.536 1.471 0.274 0.615 0.667 0.500 N 1.036 5 residues pruned to eliminate duplicates Z: 19 13.117 1.923 0.096 0.784 0.944 0.778 CB 1.209 19 residues pruned to eliminate duplicates Z: 15 21.069 2.043 0.856 0.858 0.857 0.357 CB 1.276 15 residues pruned to eliminate duplicates Z: 16 15.677 1.817 0.642 0.791 1.000 0.667 CB 1.050 16 residues pruned to eliminate duplicates Z: 13 17.219 2.039 0.238 0.896 1.000 0.917 CB 1.411 13 residues pruned to eliminate duplicates Z: 41 25.765 1.932 0.550 0.574 0.875 0.575 CB 1.447 41 residues pruned to eliminate duplicates Z: 19 27.479 2.334 0.402 0.616 1.000 0.667 CA 1.773 19 residues pruned to eliminate duplicates Z: 9 9.195 1.778 0.101 0.913 1.000 1.000 CA 1.175 9 residues pruned to eliminate duplicates Z: 16 17.358 1.815 0.517 0.928 1.000 0.733 CB 1.140 4 residues pruned to eliminate duplicates Z: 16 17.638 1.844 0.615 0.869 1.000 0.933 CB 1.117 15 residues pruned to eliminate duplicates Z: 26 16.721 1.882 0.206 0.809 0.920 0.720 CB 1.223 26 residues pruned to eliminate duplicates Z: 36 22.982 1.930 0.352 0.689 0.914 0.714 CB 1.369 59 residues pruned to eliminate duplicates Z: 33 51.645 2.338 0.919 0.815 0.906 0.375 CB 1.707 33 residues pruned to eliminate duplicates Z: 16 17.800 1.934 0.410 0.906 0.933 0.933 CB 1.285 16 residues pruned to eliminate duplicates Z: 22 26.248 1.861 0.797 0.937 1.000 0.619 CB 1.192 Z: 38 37.685 2.154 0.486 0.751 0.946 0.811 CA 1.635 38 residues pruned to eliminate duplicates Z: 16 22.370 2.095 0.420 0.904 0.933 0.667 CB 1.481 16 residues pruned to eliminate duplicates Z: 9 9.779 1.897 0.063 0.873 1.000 1.000 CB 1.248 9 residues pruned to eliminate duplicates Z: 10 11.458 1.758 0.620 0.926 1.000 0.444 CB 0.940 10 residues pruned to eliminate duplicates Z: 8 14.912 1.958 0.494 0.869 1.000 0.571 CA 1.407 11 residues pruned to eliminate duplicates Z: 8 6.908 1.921 0.110 0.483 1.000 0.571 CA 1.245 8 residues pruned to eliminate duplicates Z: 12 15.510 1.815 0.547 0.870 0.909 0.636 CB 1.337 12 residues pruned to eliminate duplicates Z: 6 4.750 1.796 -0.280 0.869 1.000 0.800 CB 1.199 6 residues pruned to eliminate duplicates Z: 14 15.990 1.929 0.704 0.675 0.846 0.769 CB 1.357 14 residues pruned to eliminate duplicates Z: 25 22.309 1.781 0.651 0.904 0.958 0.708 CB 1.151 47 residues pruned to eliminate duplicates Z: 8 8.989 1.845 0.079 0.821 1.000 0.571 CA 1.291 8 residues pruned to eliminate duplicates Z: 21 12.411 1.611 0.671 0.678 0.950 0.550 CB 0.921 Z: 6 5.323 1.739 -0.102 0.667 1.000 1.000 CB 1.306 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.096 1.662 -0.197 0.414 0.875 0.500 CB 1.356 9 residues pruned to eliminate duplicates Z: 8 5.974 1.880 0.048 0.468 0.857 0.571 CB 1.381 8 residues pruned to eliminate duplicates Z: 6 7.795 1.859 -0.088 0.846 1.000 1.000 CB 1.527 6 residues pruned to eliminate duplicates Z: 16 6.196 1.507 0.228 0.351 0.800 0.333 CB 1.270 9 residues pruned to eliminate duplicates Z: 6 10.086 1.826 0.194 0.865 1.000 1.000 CB 1.516 7 residues pruned to eliminate duplicates Z: 7 10.254 1.638 0.485 0.870 1.000 1.000 CB 1.256 6 residues pruned to eliminate duplicates Z: 7 8.060 1.726 0.060 0.859 1.000 0.500 CB 1.323 7 residues pruned to eliminate duplicates Z: 7 4.699 1.425 0.350 0.553 1.000 0.667 CA 0.948 7 residues pruned to eliminate duplicates Z: 58 47.297 2.108 0.634 0.685 0.965 0.596 CB 1.591 59 residues pruned to eliminate duplicates Z: 11 17.203 1.711 1.075 0.696 1.000 0.500 CA 1.281 11 residues pruned to eliminate duplicates Z: 42 31.215 2.084 0.466 0.588 0.951 0.634 CB 1.542 42 residues pruned to eliminate duplicates Z: 58 45.711 2.131 0.564 0.704 0.947 0.561 CB 1.593 58 residues pruned to eliminate duplicates Z: 31 28.305 2.055 0.467 0.653 0.967 0.733 CA 1.538 31 residues pruned to eliminate duplicates Z: 9 10.874 1.761 0.672 0.836 0.875 0.375 CA 1.117 9 residues pruned to eliminate duplicates Z: 60 44.309 2.126 0.527 0.689 0.949 0.627 CB 1.575 60 residues pruned to eliminate duplicates Z: 60 42.210 2.096 0.601 0.684 0.915 0.525 CB 1.512 60 residues pruned to eliminate duplicates Z: 61 40.450 2.081 0.505 0.664 0.917 0.550 CB 1.563 61 residues pruned to eliminate duplicates Z: 61 41.130 2.083 0.547 0.679 0.917 0.617 CB 1.525 61 residues pruned to eliminate duplicates Z: 30 28.803 2.039 0.612 0.691 0.931 0.586 CB 1.467 30 residues pruned to eliminate duplicates Z: 31 29.679 2.037 0.477 0.661 1.000 0.633 CB 1.551 31 residues pruned to eliminate duplicates Z: 30 32.229 2.071 0.651 0.685 0.966 0.690 CB 1.531 30 residues pruned to eliminate duplicates Z: 31 33.076 2.044 0.651 0.683 1.000 0.700 CB 1.513 31 residues pruned to eliminate duplicates Z: 32 30.883 1.977 0.721 0.652 0.935 0.645 CA 1.512 32 residues pruned to eliminate duplicates Z: 61 41.945 2.097 0.502 0.687 0.933 0.583 CB 1.552 61 residues pruned to eliminate duplicates Z: 31 30.374 2.009 0.654 0.666 0.967 0.667 CA 1.480 31 residues pruned to eliminate duplicates Z: 60 42.338 2.109 0.536 0.667 0.915 0.610 CB 1.593 60 residues pruned to eliminate duplicates Z: 42 32.088 2.096 0.514 0.585 0.951 0.634 CB 1.530 42 residues pruned to eliminate duplicates Z: 31 33.285 2.038 0.687 0.687 1.000 0.733 CB 1.489 31 residues pruned to eliminate duplicates Z: 32 27.282 1.988 0.549 0.651 0.935 0.677 CB 1.477 32 residues pruned to eliminate duplicates Z: 31 29.720 2.041 0.517 0.697 0.967 0.733 CB 1.515 31 residues pruned to eliminate duplicates Z: 60 38.139 2.031 0.498 0.666 0.915 0.644 CB 1.529 60 residues pruned to eliminate duplicates Z: 46 42.633 2.143 0.541 0.731 0.978 0.533 CB 1.598 46 residues pruned to eliminate duplicates Z: 61 42.743 2.108 0.542 0.682 0.933 0.550 CB 1.539 61 residues pruned to eliminate duplicates Z: 30 32.557 2.177 0.514 0.698 0.931 0.517 CB 1.645 30 residues pruned to eliminate duplicates Z: 57 44.928 2.122 0.543 0.712 0.946 0.625 CB 1.598 57 residues pruned to eliminate duplicates Z: 30 28.565 2.189 0.482 0.693 0.862 0.552 CB 1.590 30 residues pruned to eliminate duplicates Z: 60 42.993 2.095 0.594 0.682 0.915 0.576 CB 1.549 60 residues pruned to eliminate duplicates Z: 61 44.598 2.089 0.520 0.672 0.967 0.583 CB 1.601 60 residues pruned to eliminate duplicates Z: 11 22.333 2.130 0.432 0.811 1.000 0.600 CB 1.766 11 residues pruned to eliminate duplicates Z: 16 18.656 2.133 0.521 0.517 0.933 0.467 CB 1.565 16 residues pruned to eliminate duplicates Z: 45 35.191 2.075 0.563 0.655 0.932 0.545 CB 1.520 45 residues pruned to eliminate duplicates Z: 30 31.609 2.160 0.610 0.707 0.862 0.448 CB 1.622 30 residues pruned to eliminate duplicates Z: 62 44.679 2.058 0.634 0.671 0.951 0.525 CB 1.528 62 residues pruned to eliminate duplicates Z: 61 43.077 2.077 0.605 0.684 0.917 0.567 CB 1.537 61 residues pruned to eliminate duplicates Z: 60 43.489 2.089 0.633 0.700 0.932 0.508 CB 1.483 60 residues pruned to eliminate duplicates Z: 60 43.097 2.092 0.618 0.705 0.915 0.576 CB 1.502 60 residues pruned to eliminate duplicates Z: 61 39.620 2.073 0.485 0.661 0.950 0.550 CB 1.506 61 residues pruned to eliminate duplicates Z: 30 33.509 2.178 0.480 0.728 1.000 0.621 CB 1.572 30 residues pruned to eliminate duplicates Z: 29 32.985 2.157 0.560 0.743 0.964 0.607 CB 1.546 29 residues pruned to eliminate duplicates Z: 30 31.320 2.165 0.460 0.684 0.966 0.655 CB 1.610 30 residues pruned to eliminate duplicates Z: 60 46.221 2.080 0.647 0.698 0.966 0.661 CB 1.517 60 residues pruned to eliminate duplicates Z: 60 44.059 2.115 0.553 0.698 0.932 0.627 CB 1.564 60 residues pruned to eliminate duplicates Z: 59 44.953 2.102 0.580 0.691 0.966 0.621 CB 1.546 59 residues pruned to eliminate duplicates Z: 45 41.556 2.132 0.683 0.763 0.932 0.500 CB 1.484 45 residues pruned to eliminate duplicates Z: 46 37.485 2.082 0.615 0.728 0.889 0.489 CB 1.522 45 residues pruned to eliminate duplicates Z: 16 29.952 2.083 0.677 0.883 1.000 0.600 CB 1.602 16 residues pruned to eliminate duplicates Z: 59 50.217 2.120 0.666 0.722 0.966 0.638 CB 1.583 61 residues pruned to eliminate duplicates Z: 16 33.286 2.122 0.719 0.890 1.000 0.867 CB 1.696 16 residues pruned to eliminate duplicates Z: 16 33.573 2.151 0.695 0.918 1.000 0.667 CB 1.676 16 residues pruned to eliminate duplicates Z: 15 22.927 2.128 0.232 0.913 1.000 0.857 CB 1.654 15 residues pruned to eliminate duplicates Z: 60 41.136 2.097 0.489 0.708 0.949 0.627 CB 1.495 60 residues pruned to eliminate duplicates Z: 10 14.124 1.746 0.568 0.858 1.000 0.667 CB 1.266 11 residues pruned to eliminate duplicates Z: 10 9.592 1.691 0.372 0.872 1.000 0.778 CB 1.004 10 residues pruned to eliminate duplicates Z: 11 11.397 1.751 0.493 0.858 1.000 0.500 CB 1.015 11 residues pruned to eliminate duplicates Z: 11 10.518 1.711 0.555 0.841 1.000 0.500 CB 0.933 11 residues pruned to eliminate duplicates Z: 11 11.018 1.761 0.631 0.875 0.900 0.400 CB 0.980 11 residues pruned to eliminate duplicates Z: 10 12.826 1.782 0.758 0.906 1.000 0.778 CB 0.971 10 residues pruned to eliminate duplicates Z: 11 11.784 1.772 0.604 0.866 1.000 0.500 CB 0.960 10 residues pruned to eliminate duplicates Z: 12 12.703 1.655 0.654 0.877 1.000 0.636 CB 1.016 12 residues pruned to eliminate duplicates Z: 11 10.825 1.730 0.535 0.860 1.000 0.100 CB 0.948 11 residues pruned to eliminate duplicates Z: 15 22.684 1.952 0.696 0.929 1.000 0.500 CB 1.282 15 residues pruned to eliminate duplicates Z: 40 34.020 2.004 0.638 0.731 0.949 0.538 CB 1.422 39 residues pruned to eliminate duplicates Z: 15 21.945 1.991 0.586 0.907 1.000 0.571 CB 1.320 15 residues pruned to eliminate duplicates Z: 16 23.097 1.998 0.801 0.834 0.933 0.667 CB 1.331 16 residues pruned to eliminate duplicates Z: 44 30.492 1.926 0.601 0.645 0.953 0.581 CB 1.381 44 residues pruned to eliminate duplicates Z: 38 31.896 2.026 0.744 0.696 0.865 0.568 CB 1.435 37 residues pruned to eliminate duplicates Z: 15 31.468 2.062 1.051 0.936 1.000 0.500 CB 1.385 16 residues pruned to eliminate duplicates Z: 16 31.396 1.974 1.118 0.946 1.000 0.600 CB 1.341 15 residues pruned to eliminate duplicates Z: 15 32.700 2.041 1.007 0.940 1.000 0.429 CB 1.482 16 residues pruned to eliminate duplicates Z: 15 32.255 2.116 0.928 0.902 1.000 0.429 CB 1.508 15 residues pruned to eliminate duplicates Z: 45 31.132 1.995 0.668 0.663 0.886 0.568 CB 1.368 45 residues pruned to eliminate duplicates Z: 41 32.222 2.006 0.619 0.689 0.950 0.500 CB 1.389 41 residues pruned to eliminate duplicates Z: 56 40.250 1.982 0.705 0.744 0.945 0.582 CB 1.366 77 residues pruned to eliminate duplicates Z: 51 35.270 2.002 0.660 0.686 0.920 0.540 CB 1.376 51 residues pruned to eliminate duplicates Z: 55 38.532 1.978 0.648 0.792 0.926 0.704 CB 1.344 55 residues pruned to eliminate duplicates Z: 31 37.207 2.100 0.739 0.834 0.967 0.567 CB 1.442 31 residues pruned to eliminate duplicates Z: 43 30.490 2.005 0.617 0.651 0.905 0.476 CB 1.393 43 residues pruned to eliminate duplicates Z: 33 34.627 2.055 0.764 0.787 0.938 0.500 CB 1.399 33 residues pruned to eliminate duplicates Z: 52 30.057 1.869 0.671 0.620 0.941 0.451 CB 1.278 52 residues pruned to eliminate duplicates Z: 45 28.794 1.927 0.634 0.635 0.886 0.523 CB 1.371 45 residues pruned to eliminate duplicates Z: 16 22.997 2.013 0.541 0.816 1.000 0.400 CB 1.455 16 residues pruned to eliminate duplicates Z: 43 33.382 2.010 0.702 0.676 0.905 0.548 CB 1.415 43 residues pruned to eliminate duplicates Z: 30 17.848 1.976 0.365 0.555 0.862 0.379 CB 1.351 30 residues pruned to eliminate duplicates Z: 36 33.206 2.047 0.716 0.715 0.914 0.371 CB 1.439 36 residues pruned to eliminate duplicates Z: 34 31.144 2.016 0.695 0.766 0.909 0.364 CB 1.379 34 residues pruned to eliminate duplicates Z: 62 39.212 1.949 0.673 0.780 0.934 0.672 CB 1.287 62 residues pruned to eliminate duplicates Z: 37 27.210 1.970 0.625 0.675 0.861 0.361 CB 1.400 37 residues pruned to eliminate duplicates Z: 17 17.856 1.968 0.456 0.832 0.875 0.312 CB 1.336 17 residues pruned to eliminate duplicates Z: 45 22.389 1.841 0.423 0.662 0.909 0.568 CB 1.220 45 residues pruned to eliminate duplicates Z: 26 23.637 1.932 0.659 0.628 0.880 0.440 CB 1.486 26 residues pruned to eliminate duplicates Z: 38 36.197 2.092 0.724 0.763 0.892 0.297 CB 1.465 38 residues pruned to eliminate duplicates Z: 45 33.374 1.983 0.681 0.668 0.932 0.545 CB 1.387 45 residues pruned to eliminate duplicates Z: 45 36.566 2.032 0.772 0.790 0.886 0.545 CB 1.340 45 residues pruned to eliminate duplicates Z: 25 21.108 1.776 0.482 0.873 1.000 0.917 CB 1.192 25 residues pruned to eliminate duplicates Z: 38 28.559 1.993 0.710 0.692 0.865 0.459 CB 1.337 38 residues pruned to eliminate duplicates Z: 69 44.095 2.007 0.706 0.705 0.912 0.529 CB 1.422 69 residues pruned to eliminate duplicates Z: 25 19.363 1.959 0.462 0.617 0.917 0.708 CB 1.348 25 residues pruned to eliminate duplicates Z: 103 49.036 2.091 0.476 0.692 0.912 0.578 CB 1.448 103 residues pruned to eliminate duplicates Z: 79 47.758 2.121 0.443 0.703 0.949 0.667 CB 1.548 79 residues pruned to eliminate duplicates Z: 66 44.007 2.075 0.649 0.703 0.923 0.600 CB 1.436 66 residues pruned to eliminate duplicates Z: 34 25.527 1.934 0.389 0.765 1.000 0.818 CB 1.308 34 residues pruned to eliminate duplicates Z: 18 16.396 1.947 0.361 0.769 0.941 0.882 CB 1.257 18 residues pruned to eliminate duplicates Z: 30 24.296 2.021 0.427 0.707 0.931 0.793 CB 1.392 30 residues pruned to eliminate duplicates Z: 33 24.860 2.029 0.461 0.803 0.906 0.812 CB 1.255 33 residues pruned to eliminate duplicates Z: 51 28.250 2.000 0.347 0.652 0.900 0.680 CB 1.429 51 residues pruned to eliminate duplicates Z: 18 19.766 1.949 0.389 0.868 1.000 0.941 CB 1.295 18 residues pruned to eliminate duplicates Z: 19 20.113 2.044 0.415 0.758 1.000 0.778 CB 1.304 19 residues pruned to eliminate duplicates Z: 54 33.865 1.998 0.539 0.651 0.943 0.642 CB 1.393 54 residues pruned to eliminate duplicates Z: 40 28.085 1.929 0.523 0.697 0.949 0.641 CB 1.348 40 residues pruned to eliminate duplicates Z: 108 63.700 2.115 0.642 0.738 0.944 0.636 CB 1.518 108 residues pruned to eliminate duplicates Z: 73 48.130 2.102 0.497 0.732 0.958 0.708 CB 1.527 73 residues pruned to eliminate duplicates Z: 85 48.088 2.089 0.470 0.689 0.940 0.595 CB 1.528 85 residues pruned to eliminate duplicates Z: 107 57.450 2.088 0.655 0.684 0.925 0.623 CB 1.475 107 residues pruned to eliminate duplicates Z: 30 34.456 2.076 0.764 0.806 0.966 0.483 CB 1.386 30 residues pruned to eliminate duplicates Z: 70 54.800 2.153 0.696 0.764 0.928 0.551 CB 1.541 70 residues pruned to eliminate duplicates Z: 68 44.351 2.015 0.764 0.687 0.925 0.507 CB 1.388 68 residues pruned to eliminate duplicates Z: 77 44.539 2.028 0.715 0.688 0.908 0.487 CB 1.362 77 residues pruned to eliminate duplicates Z: 33 24.061 1.951 0.469 0.640 0.875 0.531 CB 1.487 33 residues pruned to eliminate duplicates Z: 38 29.967 1.984 0.729 0.659 0.946 0.459 CB 1.309 38 residues pruned to eliminate duplicates Z: 56 32.221 1.975 0.604 0.715 0.873 0.527 CB 1.294 56 residues pruned to eliminate duplicates Z: 47 34.216 1.983 0.576 0.733 0.935 0.565 CB 1.400 47 residues pruned to eliminate duplicates Z: 71 38.595 1.945 0.720 0.644 0.900 0.486 CB 1.340 71 residues pruned to eliminate duplicates Z: 36 31.990 1.985 0.870 0.751 0.914 0.429 CB 1.274 36 residues pruned to eliminate duplicates Z: 94 58.708 2.119 0.634 0.713 0.946 0.602 CB 1.532 94 residues pruned to eliminate duplicates Z: 51 52.509 2.242 0.576 0.798 0.960 0.700 CB 1.687 51 residues pruned to eliminate duplicates Z: 107 64.737 2.129 0.696 0.733 0.953 0.594 CB 1.483 107 residues pruned to eliminate duplicates Z: 60 31.113 1.986 0.510 0.603 0.915 0.441 CB 1.337 60 residues pruned to eliminate duplicates Z: 92 56.298 2.116 0.632 0.726 0.923 0.516 CB 1.510 92 residues pruned to eliminate duplicates Z: 68 38.788 1.994 0.655 0.681 0.910 0.373 CB 1.335 68 residues pruned to eliminate duplicates Z: 108 63.136 2.106 0.703 0.730 0.916 0.598 CB 1.510 108 residues pruned to eliminate duplicates Z: 45 34.186 1.989 0.701 0.726 0.955 0.477 CB 1.301 45 residues pruned to eliminate duplicates Z: 70 53.602 2.169 0.611 0.773 0.913 0.565 CB 1.589 70 residues pruned to eliminate duplicates Z: 107 65.013 2.123 0.771 0.741 0.896 0.528 CB 1.511 107 residues pruned to eliminate duplicates Z: 71 55.261 2.146 0.657 0.782 0.943 0.600 CB 1.536 71 residues pruned to eliminate duplicates Z: 71 52.741 2.124 0.663 0.773 0.914 0.714 CB 1.534 71 residues pruned to eliminate duplicates Z: 71 54.144 2.147 0.635 0.767 0.943 0.543 CB 1.543 71 residues pruned to eliminate duplicates Z: 26 43.487 2.273 0.542 0.925 1.000 0.800 CA 1.741 26 residues pruned to eliminate duplicates Z: 105 63.158 2.112 0.715 0.712 0.923 0.548 CB 1.528 105 residues pruned to eliminate duplicates Z: 36 48.643 2.308 0.607 0.776 1.000 0.714 CB 1.737 36 residues pruned to eliminate duplicates Z: 69 55.754 2.148 0.705 0.709 0.941 0.603 CB 1.622 69 residues pruned to eliminate duplicates Z: 37 49.845 2.278 0.746 0.780 0.917 0.639 CB 1.781 37 residues pruned to eliminate duplicates Z: 38 48.093 2.229 0.745 0.752 0.946 0.676 CA 1.717 38 residues pruned to eliminate duplicates Z: 36 52.392 2.329 0.761 0.792 0.943 0.771 CB 1.772 36 residues pruned to eliminate duplicates Z: 70 47.034 2.104 0.598 0.701 0.913 0.681 CB 1.535 70 residues pruned to eliminate duplicates Z: 78 58.083 2.102 0.825 0.712 0.935 0.558 CB 1.524 77 residues pruned to eliminate duplicates Z: 26 50.611 2.266 0.917 0.939 0.960 0.560 CB 1.686 26 residues pruned to eliminate duplicates Z: 36 53.352 2.331 0.794 0.792 0.943 0.714 CB 1.770 36 residues pruned to eliminate duplicates Z: 38 49.813 2.267 0.738 0.760 0.946 0.649 CA 1.744 39 residues pruned to eliminate duplicates Z: 25 59.071 2.395 0.967 0.928 1.000 0.583 CB 1.793 25 residues pruned to eliminate duplicates Z: 38 49.395 2.252 0.828 0.772 0.919 0.459 CB 1.688 38 residues pruned to eliminate duplicates Z: 73 56.872 2.127 0.798 0.766 0.931 0.556 CB 1.487 73 residues pruned to eliminate duplicates Z: 38 50.286 2.267 0.757 0.759 0.973 0.595 CB 1.695 38 residues pruned to eliminate duplicates Z: 37 54.073 2.285 0.912 0.773 0.944 0.472 CB 1.715 37 residues pruned to eliminate duplicates Z: 69 62.658 2.199 0.882 0.786 0.926 0.500 CB 1.540 69 residues pruned to eliminate duplicates Z: 108 64.604 2.110 0.811 0.743 0.907 0.467 CB 1.451 108 residues pruned to eliminate duplicates Z: 108 67.460 2.103 0.823 0.737 0.944 0.411 CB 1.457 108 residues pruned to eliminate duplicates Z: 36 49.438 2.296 0.823 0.799 0.914 0.400 CB 1.681 36 residues pruned to eliminate duplicates Z: 71 58.336 2.148 0.828 0.769 0.929 0.414 CB 1.507 71 residues pruned to eliminate duplicates Z: 71 56.909 2.139 0.861 0.776 0.900 0.429 CB 1.489 71 residues pruned to eliminate duplicates Z: 53 56.126 2.219 0.803 0.769 0.962 0.385 CB 1.594 53 residues pruned to eliminate duplicates Z: 8 10.491 1.789 0.452 0.597 1.000 0.429 CA 1.392 8 residues pruned to eliminate duplicates Z: 8 8.287 1.554 0.741 0.469 1.000 0.714 CA 1.195 8 residues pruned to eliminate duplicates Z: 10 13.529 2.223 0.243 0.675 0.889 0.556 CB 1.562 10 residues pruned to eliminate duplicates Z: 6 3.939 1.583 0.338 0.667 0.800 0.400 CB 0.891 6 residues pruned to eliminate duplicates Z: 14 13.160 1.846 0.622 0.616 0.846 0.385 CB 1.290 12 residues pruned to eliminate duplicates Z: 8 10.532 1.824 0.492 0.816 1.000 0.571 CA 1.112 8 residues pruned to eliminate duplicates Z: 21 17.926 1.928 0.702 0.614 0.800 0.500 CB 1.370 22 residues pruned to eliminate duplicates Z: 11 13.121 1.926 0.501 0.822 0.900 0.400 CA 1.206 11 residues pruned to eliminate duplicates Z: 30 22.988 1.853 0.540 0.741 0.897 0.724 CB 1.345 29 residues pruned to eliminate duplicates Z: 11 18.051 1.864 0.620 0.843 1.000 0.500 CA 1.408 12 residues pruned to eliminate duplicates Z: 10 11.162 1.971 0.537 0.808 0.667 0.444 CA 1.409 10 residues pruned to eliminate duplicates Z: 27 23.733 1.976 0.481 0.795 0.885 0.692 CB 1.389 27 residues pruned to eliminate duplicates Z: 31 19.638 1.810 0.391 0.697 0.900 0.700 CB 1.323 29 residues pruned to eliminate duplicates Z: 26 23.524 1.919 0.389 0.809 0.920 0.640 CB 1.466 26 residues pruned to eliminate duplicates Z: 27 15.121 1.822 0.401 0.585 0.885 0.577 CB 1.211 29 residues pruned to eliminate duplicates Z: 16 16.308 1.906 0.213 0.892 0.933 0.667 CB 1.402 16 residues pruned to eliminate duplicates Z: 32 21.169 1.797 0.497 0.737 0.871 0.645 CB 1.312 31 residues pruned to eliminate duplicates Z: 16 17.419 1.941 0.412 0.911 0.933 0.800 CB 1.246 16 residues pruned to eliminate duplicates Z: 16 16.805 1.840 0.531 0.830 1.000 0.933 CB 1.158 16 residues pruned to eliminate duplicates Z: 14 20.033 1.951 0.598 0.904 1.000 0.923 CB 1.269 14 residues pruned to eliminate duplicates Z: 26 18.277 1.789 0.496 0.660 0.960 0.520 CB 1.226 26 residues pruned to eliminate duplicates Z: 22 16.881 1.811 0.633 0.641 0.857 0.667 CB 1.273 22 residues pruned to eliminate duplicates Z: 15 21.892 1.955 0.637 0.907 1.000 0.929 CB 1.300 16 residues pruned to eliminate duplicates Z: 14 21.019 1.948 0.747 0.885 1.000 0.769 CB 1.237 14 residues pruned to eliminate duplicates Z: 28 24.209 1.928 0.685 0.761 0.852 0.741 CB 1.335 28 residues pruned to eliminate duplicates Z: 59 34.613 1.950 0.414 0.734 0.931 0.707 CB 1.435 87 residues pruned to eliminate duplicates Z: 16 17.948 1.835 0.725 0.814 0.867 0.733 CB 1.286 Z: 14 24.262 1.959 0.687 0.921 1.000 0.923 CB 1.433 16 residues pruned to eliminate duplicates Z: 16 24.244 1.938 0.717 0.925 1.000 0.933 CB 1.320 14 residues pruned to eliminate duplicates 206 residues left after pruning, divided into chains as follows: A: 14 B: 58 C: 11 D: 107 E: 16 CC for partial structure against native data = 31.80 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.408, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.576, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1173 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 259 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 45.656 2.289 0.909 0.885 0.880 0.680 CB 1.715 B: 26 49.267 2.290 0.899 0.888 0.960 0.520 CB 1.701 26 residues pruned to eliminate duplicates C: 25 49.187 2.301 0.965 0.892 0.958 0.500 CB 1.664 26 residues pruned to eliminate duplicates D: 27 40.661 2.233 1.030 0.877 0.846 0.269 CB 1.510 26 residues pruned to eliminate duplicates E: 28 46.899 2.265 0.905 0.835 0.926 0.481 CA 1.692 28 residues pruned to eliminate duplicates F: 25 44.478 2.311 0.688 0.876 0.958 0.583 CB 1.765 25 residues pruned to eliminate duplicates G: 37 47.593 2.265 0.756 0.756 0.944 0.528 CB 1.683 29 residues pruned to eliminate duplicates H: 24 54.386 2.342 0.887 0.937 1.000 0.696 CA 1.786 24 residues pruned to eliminate duplicates I: 15 28.163 2.108 0.578 0.908 1.000 0.714 CA 1.607 J: 39 44.836 2.198 0.803 0.768 0.921 0.421 CB 1.571 39 residues pruned to eliminate duplicates K: 26 47.801 2.264 0.782 0.925 1.000 0.720 CB 1.662 25 residues pruned to eliminate duplicates L: 11 13.981 1.956 0.587 0.800 0.800 0.700 CB 1.370 M: 23 20.538 1.995 0.300 0.650 0.909 0.682 CB 1.615 23 residues pruned to eliminate duplicates N: 15 26.864 1.982 0.709 0.926 1.000 0.571 CB 1.487 O: 15 21.167 2.000 0.550 0.887 0.929 0.786 CB 1.418 10 residues pruned to eliminate duplicates P: 25 51.761 2.294 1.022 0.899 0.958 0.500 CB 1.699 25 residues pruned to eliminate duplicates Q: 20 19.286 1.780 0.744 0.930 0.895 0.474 CB 1.114 R: 25 44.518 2.275 0.933 0.889 1.000 0.375 CB 1.487 25 residues pruned to eliminate duplicates S: 15 26.122 2.078 0.727 0.922 1.000 0.857 CB 1.368 T: 15 27.596 2.041 0.975 0.950 1.000 0.643 CB 1.261 15 residues pruned to eliminate duplicates U: 13 17.597 2.119 0.428 0.870 0.833 0.667 CB 1.471 13 residues pruned to eliminate duplicates V: 11 20.971 2.086 0.341 0.888 1.000 0.900 CB 1.708 W: 17 25.755 2.026 0.409 0.887 1.000 0.688 CB 1.626 11 residues pruned to eliminate duplicates X: 26 44.359 2.230 0.977 0.874 0.960 0.320 CB 1.525 26 residues pruned to eliminate duplicates Y: 16 25.205 1.952 0.638 0.921 1.000 0.867 CA 1.433 16 residues pruned to eliminate duplicates Z: 15 22.910 1.991 0.820 0.890 0.929 0.714 CB 1.309 16 residues pruned to eliminate duplicates Z: 15 24.253 2.130 0.478 0.906 0.929 0.643 CA 1.576 15 residues pruned to eliminate duplicates Z: 16 20.002 1.891 0.477 0.866 1.000 0.733 CB 1.353 15 residues pruned to eliminate duplicates Z: 16 30.213 2.082 0.563 0.923 1.000 0.533 CB 1.685 17 residues pruned to eliminate duplicates Z: 25 51.287 2.325 0.874 0.905 1.000 0.750 CA 1.711 25 residues pruned to eliminate duplicates Z: 14 35.275 2.242 1.059 0.878 0.923 0.615 CB 1.666 14 residues pruned to eliminate duplicates Z: 32 43.935 2.308 0.874 0.814 0.871 0.419 CB 1.595 32 residues pruned to eliminate duplicates Z: 15 26.862 2.025 0.818 0.930 1.000 0.643 CB 1.364 15 residues pruned to eliminate duplicates Z: 10 21.781 2.275 0.299 0.843 1.000 0.778 CB 1.828 Z: 16 15.933 1.847 0.482 0.886 1.000 0.733 CB 1.084 Z: 15 26.885 2.049 0.819 0.934 1.000 0.786 CB 1.344 15 residues pruned to eliminate duplicates Z: 25 44.397 2.280 0.710 0.902 0.958 0.708 CB 1.730 25 residues pruned to eliminate duplicates Z: 17 21.707 1.998 0.304 0.888 0.938 0.750 CA 1.601 17 residues pruned to eliminate duplicates Z: 24 50.905 2.338 0.779 0.922 1.000 0.696 CB 1.795 24 residues pruned to eliminate duplicates Z: 16 27.908 2.043 0.548 0.900 1.000 0.933 CA 1.627 16 residues pruned to eliminate duplicates Z: 10 10.781 1.691 0.475 0.925 1.000 0.889 CB 1.011 Z: 15 24.990 2.053 0.659 0.906 1.000 0.786 CB 1.394 Z: 24 18.073 1.643 0.656 0.911 0.957 0.652 CB 1.026 19 residues pruned to eliminate duplicates Z: 10 23.521 2.243 0.454 0.837 1.000 0.444 CB 1.798 10 residues pruned to eliminate duplicates Z: 15 14.993 1.994 0.117 0.900 0.929 0.857 CB 1.384 15 residues pruned to eliminate duplicates Z: 10 21.651 2.252 0.459 0.832 0.889 0.444 CB 1.855 10 residues pruned to eliminate duplicates Z: 15 18.869 1.957 0.566 0.886 1.000 0.857 CB 1.187 15 residues pruned to eliminate duplicates Z: 36 47.896 2.298 0.799 0.787 0.914 0.429 CB 1.663 36 residues pruned to eliminate duplicates Z: 16 13.802 1.886 0.120 0.936 0.933 0.800 CB 1.260 15 residues pruned to eliminate duplicates Z: 15 28.519 2.118 0.735 0.904 0.929 0.714 CA 1.591 15 residues pruned to eliminate duplicates Z: 59 44.043 2.083 0.573 0.720 0.931 0.586 CB 1.554 42 residues pruned to eliminate duplicates Z: 24 21.776 1.731 0.589 0.928 1.000 0.913 CB 1.156 24 residues pruned to eliminate duplicates Z: 16 18.320 1.939 0.414 0.888 1.000 0.733 CB 1.243 16 residues pruned to eliminate duplicates Z: 14 22.592 2.118 0.352 0.858 1.000 0.769 CB 1.611 14 residues pruned to eliminate duplicates Z: 13 30.667 2.211 0.761 0.925 1.000 0.833 CA 1.596 13 residues pruned to eliminate duplicates Z: 15 16.089 1.971 0.228 0.896 0.929 0.786 CB 1.371 15 residues pruned to eliminate duplicates Z: 16 23.531 1.984 0.496 0.923 1.000 0.867 CB 1.438 16 residues pruned to eliminate duplicates Z: 15 24.179 2.035 0.658 0.936 1.000 0.857 CB 1.334 16 residues pruned to eliminate duplicates Z: 15 22.344 2.126 0.362 0.871 0.929 0.857 CA 1.620 15 residues pruned to eliminate duplicates Z: 15 31.465 2.131 0.635 0.911 1.000 0.714 CB 1.711 15 residues pruned to eliminate duplicates Z: 15 22.736 2.031 0.548 0.890 1.000 0.643 CB 1.390 15 residues pruned to eliminate duplicates Z: 16 23.687 2.002 0.424 0.891 1.000 0.800 CB 1.542 15 residues pruned to eliminate duplicates Z: 15 16.269 1.948 0.505 0.819 0.857 0.571 CB 1.311 15 residues pruned to eliminate duplicates Z: 15 23.810 2.091 0.587 0.899 1.000 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 26 43.734 2.203 0.853 0.925 1.000 0.440 CB 1.504 26 residues pruned to eliminate duplicates Z: 12 6.130 1.669 0.281 0.465 0.727 0.455 CB 1.232 Z: 9 8.667 1.998 -0.199 0.925 1.000 1.000 CB 1.344 9 residues pruned to eliminate duplicates Z: 16 19.111 1.920 0.442 0.894 0.933 0.667 CB 1.370 16 residues pruned to eliminate duplicates Z: 16 16.749 1.920 0.293 0.936 0.933 0.933 CB 1.299 15 residues pruned to eliminate duplicates Z: 10 5.667 1.711 0.249 0.473 0.667 0.444 CA 1.362 10 residues pruned to eliminate duplicates Z: 15 22.771 2.152 0.344 0.873 0.929 0.714 CA 1.650 15 residues pruned to eliminate duplicates Z: 15 27.034 2.086 0.713 0.937 1.000 0.714 CB 1.407 15 residues pruned to eliminate duplicates Z: 15 21.502 1.971 0.706 0.897 0.929 0.500 CB 1.318 15 residues pruned to eliminate duplicates Z: 7 7.795 1.981 0.116 0.697 0.833 0.667 CB 1.442 7 residues pruned to eliminate duplicates Z: 17 24.228 2.002 0.548 0.852 0.938 0.625 CB 1.542 17 residues pruned to eliminate duplicates Z: 16 23.437 1.905 0.570 0.891 1.000 1.000 CB 1.455 16 residues pruned to eliminate duplicates Z: 9 19.980 2.187 0.417 0.815 1.000 0.750 CB 1.734 9 residues pruned to eliminate duplicates Z: 15 27.358 2.156 0.479 0.903 1.000 0.786 CA 1.635 15 residues pruned to eliminate duplicates Z: 16 27.997 2.030 0.663 0.912 1.000 0.733 CB 1.516 15 residues pruned to eliminate duplicates Z: 9 11.379 1.702 0.516 0.807 1.000 0.875 CB 1.193 9 residues pruned to eliminate duplicates Z: 24 40.909 2.265 0.528 0.919 1.000 0.870 CB 1.738 24 residues pruned to eliminate duplicates Z: 15 21.301 2.038 0.607 0.916 0.857 0.714 CB 1.433 15 residues pruned to eliminate duplicates Z: 21 16.326 1.704 0.694 0.918 0.900 0.450 CB 0.991 21 residues pruned to eliminate duplicates Z: 24 56.852 2.356 1.117 0.937 0.957 0.478 CB 1.729 24 residues pruned to eliminate duplicates Z: 14 20.789 2.073 0.493 0.881 0.923 0.769 CB 1.462 14 residues pruned to eliminate duplicates Z: 60 37.592 2.073 0.459 0.678 0.881 0.525 CB 1.558 60 residues pruned to eliminate duplicates Z: 17 26.831 1.997 0.448 0.929 1.000 0.812 CA 1.623 16 residues pruned to eliminate duplicates Z: 16 16.765 1.954 0.332 0.872 0.933 0.800 CB 1.298 16 residues pruned to eliminate duplicates Z: 24 57.227 2.375 1.034 0.936 1.000 0.783 CB 1.720 24 residues pruned to eliminate duplicates Z: 16 14.113 1.959 0.033 0.925 0.933 0.933 CB 1.354 16 residues pruned to eliminate duplicates Z: 16 17.256 1.912 0.310 0.925 0.933 0.867 CB 1.338 16 residues pruned to eliminate duplicates Z: 37 39.804 2.205 0.393 0.794 1.000 0.806 CB 1.669 37 residues pruned to eliminate duplicates Z: 8 8.570 1.673 0.276 0.806 1.000 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 15 22.654 1.944 0.723 0.903 1.000 0.643 CB 1.288 15 residues pruned to eliminate duplicates Z: 10 16.062 2.120 0.367 0.825 0.889 0.444 CB 1.568 10 residues pruned to eliminate duplicates Z: 15 19.959 2.122 0.269 0.877 0.929 0.714 CA 1.550 15 residues pruned to eliminate duplicates Z: 20 18.406 1.748 0.504 0.930 0.947 0.947 CB 1.186 20 residues pruned to eliminate duplicates Z: 11 5.811 1.573 -0.006 0.807 0.800 0.700 CB 1.124 11 residues pruned to eliminate duplicates Z: 24 45.327 2.355 0.686 0.923 0.957 0.739 CA 1.749 24 residues pruned to eliminate duplicates Z: 16 27.622 2.060 0.534 0.818 1.000 0.533 CA 1.711 16 residues pruned to eliminate duplicates Z: 35 40.317 2.200 0.870 0.764 0.882 0.324 CB 1.507 35 residues pruned to eliminate duplicates Z: 25 50.333 2.357 0.742 0.934 1.000 0.792 CA 1.745 25 residues pruned to eliminate duplicates Z: 13 17.221 1.926 0.650 0.853 1.000 0.583 CB 1.157 13 residues pruned to eliminate duplicates Z: 16 18.434 1.923 0.580 0.876 1.000 0.600 CB 1.139 16 residues pruned to eliminate duplicates Z: 15 21.653 2.080 0.336 0.895 0.929 0.929 CB 1.608 15 residues pruned to eliminate duplicates Z: 15 25.372 2.056 0.567 0.904 1.000 0.571 CB 1.500 16 residues pruned to eliminate duplicates Z: 15 25.495 2.103 0.504 0.903 1.000 0.786 CB 1.536 15 residues pruned to eliminate duplicates Z: 26 36.635 2.241 0.542 0.862 0.920 0.640 CA 1.692 26 residues pruned to eliminate duplicates Z: 17 20.142 1.902 0.705 0.879 0.875 0.562 CB 1.286 17 residues pruned to eliminate duplicates Z: 6 6.333 1.762 0.057 0.812 0.800 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 16 17.536 1.945 0.447 0.875 0.867 0.733 CB 1.350 16 residues pruned to eliminate duplicates Z: 26 33.487 2.239 0.556 0.865 0.880 0.480 CB 1.600 26 residues pruned to eliminate duplicates Z: 15 24.114 2.023 0.747 0.933 0.929 0.500 CB 1.370 16 residues pruned to eliminate duplicates Z: 6 6.111 1.761 0.051 0.787 0.800 0.600 CB 1.434 6 residues pruned to eliminate duplicates Z: 7 6.585 1.733 -0.125 0.835 1.000 0.667 CA 1.328 7 residues pruned to eliminate duplicates Z: 24 17.968 1.656 0.782 0.925 0.870 0.478 CB 1.025 24 residues pruned to eliminate duplicates Z: 24 40.336 2.261 0.576 0.910 1.000 0.870 CA 1.674 24 residues pruned to eliminate duplicates Z: 9 14.750 2.146 0.313 0.753 1.000 0.625 CB 1.476 9 residues pruned to eliminate duplicates Z: 9 10.117 1.529 0.584 0.907 1.000 0.750 CB 1.050 Z: 15 22.000 1.990 0.715 0.909 1.000 0.429 CB 1.223 15 residues pruned to eliminate duplicates Z: 12 19.695 1.909 0.866 0.917 1.000 0.455 CB 1.177 12 residues pruned to eliminate duplicates Z: 14 22.786 2.019 0.905 0.868 0.923 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 37 47.843 2.206 0.848 0.773 0.944 0.389 CB 1.627 37 residues pruned to eliminate duplicates Z: 16 25.266 1.947 0.631 0.892 1.000 0.667 CB 1.476 15 residues pruned to eliminate duplicates Z: 16 28.410 2.083 0.627 0.859 1.000 0.733 CB 1.592 16 residues pruned to eliminate duplicates Z: 25 42.826 2.256 0.736 0.911 0.958 0.708 CA 1.652 25 residues pruned to eliminate duplicates Z: 9 12.948 1.955 0.802 0.783 0.875 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 12 12.400 1.952 0.206 0.904 1.000 0.818 CB 1.132 12 residues pruned to eliminate duplicates Z: 15 24.132 1.991 0.733 0.936 1.000 0.786 CB 1.303 16 residues pruned to eliminate duplicates Z: 11 10.992 1.737 0.552 0.862 0.900 0.800 CB 1.052 10 residues pruned to eliminate duplicates Z: 16 18.441 1.948 0.339 0.936 0.933 0.867 CB 1.363 16 residues pruned to eliminate duplicates Z: 6 4.155 1.704 0.081 0.451 0.800 0.600 CB 1.327 Z: 14 14.579 1.605 0.767 0.924 1.000 0.846 CB 1.002 14 residues pruned to eliminate duplicates Z: 7 7.758 1.738 0.155 0.866 1.000 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 19 12.746 1.907 0.043 0.795 0.944 0.833 CB 1.236 19 residues pruned to eliminate duplicates Z: 11 14.573 1.764 0.573 0.837 0.900 0.500 CB 1.379 11 residues pruned to eliminate duplicates Z: 15 21.909 2.097 0.428 0.911 1.000 0.786 CB 1.386 15 residues pruned to eliminate duplicates Z: 14 10.164 1.861 0.163 0.653 1.000 0.769 CB 1.130 14 residues pruned to eliminate duplicates Z: 15 18.117 1.989 0.251 0.923 1.000 0.929 CB 1.368 14 residues pruned to eliminate duplicates Z: 25 43.559 2.291 0.686 0.910 0.958 0.833 CB 1.704 25 residues pruned to eliminate duplicates Z: 25 42.347 2.245 0.568 0.932 1.000 0.792 CB 1.715 25 residues pruned to eliminate duplicates Z: 67 37.320 2.011 0.627 0.672 0.879 0.348 CB 1.363 83 residues pruned to eliminate duplicates Z: 7 4.783 1.503 0.093 0.733 1.000 0.333 O 0.964 7 residues pruned to eliminate duplicates Z: 15 19.431 2.102 0.141 0.914 1.000 1.000 CA 1.531 15 residues pruned to eliminate duplicates Z: 14 19.820 2.054 0.265 0.932 1.000 0.923 CB 1.477 14 residues pruned to eliminate duplicates Z: 13 16.701 1.775 0.671 0.929 1.000 0.583 CB 1.137 Z: 16 18.931 1.973 0.524 0.837 1.000 0.667 CB 1.216 16 residues pruned to eliminate duplicates Z: 25 49.404 2.249 0.863 0.912 1.000 0.833 CA 1.704 25 residues pruned to eliminate duplicates Z: 23 28.080 2.106 0.705 0.732 0.909 0.591 CB 1.488 23 residues pruned to eliminate duplicates Z: 13 15.897 2.023 0.438 0.899 0.833 0.667 CB 1.353 13 residues pruned to eliminate duplicates Z: 66 54.738 2.140 0.834 0.773 0.908 0.354 CB 1.497 72 residues pruned to eliminate duplicates Z: 11 18.557 2.032 0.621 0.830 0.800 0.500 CB 1.674 11 residues pruned to eliminate duplicates Z: 15 17.901 1.950 0.360 0.906 1.000 0.929 CB 1.284 15 residues pruned to eliminate duplicates Z: 12 14.477 1.956 0.256 0.913 0.909 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 15 26.829 2.036 0.945 0.925 0.929 0.429 CB 1.369 15 residues pruned to eliminate duplicates Z: 15 30.847 2.119 0.708 0.914 0.929 0.500 CA 1.735 15 residues pruned to eliminate duplicates Z: 16 24.629 2.042 0.533 0.900 0.933 0.467 CB 1.554 16 residues pruned to eliminate duplicates Z: 15 19.490 1.981 0.407 0.879 1.000 0.500 CB 1.355 15 residues pruned to eliminate duplicates Z: 58 37.872 2.105 0.443 0.693 0.877 0.561 CB 1.579 58 residues pruned to eliminate duplicates Z: 8 8.548 1.909 0.040 0.897 1.000 1.000 CB 1.165 8 residues pruned to eliminate duplicates Z: 15 25.696 2.089 1.088 0.913 0.857 0.714 CB 1.301 15 residues pruned to eliminate duplicates Z: 17 18.339 1.978 0.056 0.838 1.000 0.688 CB 1.641 17 residues pruned to eliminate duplicates Z: 15 25.286 2.012 0.699 0.847 1.000 0.643 CB 1.468 15 residues pruned to eliminate duplicates Z: 25 18.181 1.658 0.528 0.904 0.958 0.708 CB 1.089 38 residues pruned to eliminate duplicates Z: 7 6.182 1.650 0.171 0.809 0.833 0.833 CB 1.197 6 residues pruned to eliminate duplicates Z: 25 53.028 2.345 0.939 0.894 0.958 0.708 CB 1.782 25 residues pruned to eliminate duplicates Z: 9 15.620 2.114 0.494 0.901 1.000 0.250 CB 1.249 9 residues pruned to eliminate duplicates Z: 11 9.517 1.847 0.560 0.457 0.800 0.500 CB 1.364 10 residues pruned to eliminate duplicates Z: 93 54.915 2.074 0.750 0.692 0.913 0.533 CB 1.450 93 residues pruned to eliminate duplicates Z: 14 20.162 2.007 0.450 0.895 0.923 0.769 CB 1.493 14 residues pruned to eliminate duplicates Z: 23 49.359 2.312 1.194 0.951 0.864 0.364 CB 1.656 23 residues pruned to eliminate duplicates Z: 15 21.814 1.930 0.635 0.931 1.000 0.929 CB 1.292 15 residues pruned to eliminate duplicates Z: 13 14.771 1.835 0.322 0.881 1.000 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 15 19.892 2.024 0.222 0.918 1.000 0.786 CB 1.515 15 residues pruned to eliminate duplicates Z: 7 8.327 1.505 0.553 0.839 1.000 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 17 13.180 1.678 0.676 0.931 0.938 0.250 CB 0.873 Z: 22 17.577 1.639 0.772 0.885 0.952 0.619 CB 1.001 17 residues pruned to eliminate duplicates Z: 6 5.996 1.741 0.180 0.757 0.800 0.600 CB 1.298 6 residues pruned to eliminate duplicates Z: 13 12.478 1.816 0.437 0.680 0.917 0.917 CB 1.277 13 residues pruned to eliminate duplicates Z: 14 16.611 1.962 0.232 0.926 1.000 0.923 CB 1.337 14 residues pruned to eliminate duplicates Z: 10 17.488 1.768 0.982 0.806 1.000 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 6 8.488 1.765 0.158 0.808 1.000 0.400 CB 1.420 6 residues pruned to eliminate duplicates Z: 13 24.086 1.902 1.002 0.923 1.000 0.583 CB 1.283 14 residues pruned to eliminate duplicates Z: 15 19.936 1.905 0.681 0.893 0.929 0.429 CB 1.286 15 residues pruned to eliminate duplicates Z: 15 16.862 1.821 0.320 0.792 1.000 0.714 CB 1.451 15 residues pruned to eliminate duplicates Z: 7 3.766 1.584 0.303 0.517 0.667 0.667 CA 1.099 6 residues pruned to eliminate duplicates Z: 23 19.338 1.624 0.855 0.920 0.955 0.591 CB 1.010 22 residues pruned to eliminate duplicates Z: 13 17.021 1.835 0.741 0.765 1.000 0.667 CB 1.216 13 residues pruned to eliminate duplicates Z: 6 6.004 1.791 0.849 0.671 0.800 0.600 CA 0.866 6 residues pruned to eliminate duplicates Z: 14 25.274 2.153 0.350 0.898 1.000 0.692 CA 1.726 14 residues pruned to eliminate duplicates Z: 14 31.250 2.145 0.970 0.909 1.000 0.692 CB 1.456 14 residues pruned to eliminate duplicates Z: 14 19.312 2.066 0.525 0.905 0.769 0.615 CB 1.573 14 residues pruned to eliminate duplicates Z: 75 55.708 2.106 0.642 0.743 0.986 0.662 CB 1.527 73 residues pruned to eliminate duplicates Z: 15 21.645 1.993 0.833 0.874 0.929 0.571 CB 1.241 15 residues pruned to eliminate duplicates Z: 12 13.255 1.723 0.886 0.905 0.909 0.818 CB 0.963 35 residues pruned to eliminate duplicates Z: 15 9.218 1.840 0.288 0.531 0.786 0.357 CA 1.284 15 residues pruned to eliminate duplicates Z: 14 25.075 2.078 0.701 0.934 1.000 0.923 CB 1.372 14 residues pruned to eliminate duplicates Z: 11 10.832 1.701 0.434 0.917 1.000 0.600 CB 0.991 11 residues pruned to eliminate duplicates Z: 15 23.377 2.015 0.482 0.920 1.000 0.714 CB 1.474 15 residues pruned to eliminate duplicates Z: 15 19.649 1.897 0.447 0.930 1.000 0.929 CB 1.339 15 residues pruned to eliminate duplicates Z: 15 28.115 1.987 0.717 0.936 1.000 1.000 CB 1.533 15 residues pruned to eliminate duplicates Z: 10 19.398 2.240 0.419 0.818 0.889 0.556 CB 1.736 10 residues pruned to eliminate duplicates Z: 14 26.115 2.013 0.625 0.925 1.000 0.692 CB 1.553 14 residues pruned to eliminate duplicates Z: 13 10.381 1.879 0.188 0.603 1.000 0.583 CB 1.217 13 residues pruned to eliminate duplicates Z: 24 23.026 1.658 0.972 0.928 0.957 0.609 CB 1.075 Z: 19 13.859 1.608 0.459 0.930 0.944 0.833 CB 1.031 19 residues pruned to eliminate duplicates Z: 10 8.065 1.683 0.295 0.875 0.889 0.444 CB 1.009 10 residues pruned to eliminate duplicates Z: 16 22.374 1.916 0.477 0.898 1.000 0.533 CB 1.460 16 residues pruned to eliminate duplicates Z: 11 5.235 1.800 0.209 0.290 0.700 0.400 CB 1.376 11 residues pruned to eliminate duplicates Z: 9 9.786 1.691 0.697 0.849 0.750 0.500 CB 1.192 9 residues pruned to eliminate duplicates Z: 11 13.426 1.672 0.742 0.921 1.000 0.600 CB 1.026 11 residues pruned to eliminate duplicates Z: 9 6.775 1.628 0.523 0.796 0.875 0.500 CB 0.852 11 residues pruned to eliminate duplicates Z: 9 6.792 1.859 0.301 0.540 1.000 0.625 CB 0.955 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.052 1.487 0.285 0.370 0.667 0.167 N 1.124 4 residues pruned to eliminate duplicates Z: 9 3.151 1.190 0.453 0.535 0.750 0.500 O 0.831 10 residues pruned to eliminate duplicates Z: 8 7.367 1.853 -0.071 0.609 1.000 0.571 CB 1.458 8 residues pruned to eliminate duplicates Z: 8 5.640 1.791 0.057 0.475 0.857 0.429 CB 1.347 8 residues pruned to eliminate duplicates Z: 14 5.561 1.711 -0.031 0.406 0.846 0.385 CB 1.214 14 residues pruned to eliminate duplicates Z: 9 4.146 1.603 0.080 0.415 0.750 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 8.378 1.750 -0.036 0.749 1.000 0.625 CB 1.406 9 residues pruned to eliminate duplicates Z: 7 9.573 1.724 0.329 0.868 1.000 0.667 CA 1.247 8 residues pruned to eliminate duplicates Z: 7 10.085 1.725 0.354 0.846 1.000 0.667 CA 1.310 7 residues pruned to eliminate duplicates Z: 30 27.244 1.998 0.504 0.680 0.966 0.621 CB 1.477 30 residues pruned to eliminate duplicates Z: 13 10.286 1.973 0.521 0.550 0.833 0.333 CB 1.130 13 residues pruned to eliminate duplicates Z: 10 10.346 1.942 0.501 0.420 0.889 0.444 CB 1.447 10 residues pruned to eliminate duplicates Z: 13 9.051 1.931 0.524 0.392 0.667 0.333 CB 1.493 13 residues pruned to eliminate duplicates Z: 33 25.554 2.026 0.537 0.613 0.906 0.531 CB 1.437 48 residues pruned to eliminate duplicates Z: 8 9.404 1.776 0.276 0.719 1.000 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 41 27.566 2.076 0.357 0.604 0.975 0.625 CB 1.436 41 residues pruned to eliminate duplicates Z: 60 39.280 2.108 0.514 0.685 0.881 0.525 CB 1.534 60 residues pruned to eliminate duplicates Z: 40 30.734 2.093 0.565 0.612 0.897 0.641 CB 1.506 40 residues pruned to eliminate duplicates Z: 40 28.652 2.048 0.464 0.596 0.949 0.590 CB 1.472 40 residues pruned to eliminate duplicates Z: 59 40.144 2.107 0.537 0.687 0.879 0.603 CB 1.559 59 residues pruned to eliminate duplicates Z: 41 26.892 2.085 0.424 0.593 0.875 0.725 CB 1.497 41 residues pruned to eliminate duplicates Z: 141 65.816 2.080 0.706 0.696 0.914 0.407 CB 1.434 140 residues pruned to eliminate duplicates Z: 15 26.944 2.122 0.520 0.934 1.000 0.929 CA 1.556 15 residues pruned to eliminate duplicates Z: 91 52.617 2.115 0.663 0.692 0.856 0.467 CB 1.546 91 residues pruned to eliminate duplicates Z: 17 19.051 1.977 0.428 0.737 1.000 0.875 CA 1.364 17 residues pruned to eliminate duplicates Z: 88 58.401 2.160 0.689 0.709 0.885 0.552 CB 1.603 88 residues pruned to eliminate duplicates Z: 59 44.928 2.114 0.635 0.665 0.931 0.552 CB 1.574 60 residues pruned to eliminate duplicates Z: 14 19.181 2.128 0.331 0.878 1.000 0.769 CA 1.363 14 residues pruned to eliminate duplicates Z: 38 23.538 2.048 0.402 0.590 0.865 0.649 CB 1.430 38 residues pruned to eliminate duplicates Z: 59 43.734 2.099 0.517 0.679 0.948 0.569 CB 1.613 59 residues pruned to eliminate duplicates Z: 31 26.006 1.981 0.503 0.636 0.933 0.533 CB 1.504 31 residues pruned to eliminate duplicates Z: 100 53.886 2.099 0.635 0.662 0.889 0.545 CB 1.527 100 residues pruned to eliminate duplicates Z: 45 39.534 2.171 0.512 0.717 0.909 0.636 CB 1.641 45 residues pruned to eliminate duplicates Z: 59 40.873 2.104 0.511 0.671 0.931 0.586 CB 1.548 59 residues pruned to eliminate duplicates Z: 58 44.673 2.117 0.627 0.690 0.912 0.596 CB 1.583 58 residues pruned to eliminate duplicates Z: 15 25.464 2.182 0.463 0.840 1.000 0.929 CA 1.591 15 residues pruned to eliminate duplicates Z: 36 26.959 2.091 0.427 0.606 0.886 0.629 CB 1.558 36 residues pruned to eliminate duplicates Z: 87 60.217 2.151 0.691 0.708 0.942 0.523 CB 1.569 87 residues pruned to eliminate duplicates Z: 55 40.003 2.124 0.536 0.647 0.926 0.593 CB 1.571 55 residues pruned to eliminate duplicates Z: 62 37.627 2.051 0.543 0.656 0.852 0.525 CB 1.545 62 residues pruned to eliminate duplicates Z: 59 45.471 2.108 0.582 0.685 0.966 0.552 CB 1.565 58 residues pruned to eliminate duplicates Z: 12 17.987 2.118 0.357 0.676 0.909 0.545 CB 1.765 12 residues pruned to eliminate duplicates Z: 44 28.927 2.048 0.424 0.589 0.884 0.721 CB 1.572 44 residues pruned to eliminate duplicates Z: 60 39.928 2.086 0.516 0.655 0.898 0.525 CB 1.583 60 residues pruned to eliminate duplicates Z: 53 36.476 2.077 0.516 0.626 0.904 0.615 CB 1.578 53 residues pruned to eliminate duplicates Z: 30 32.463 2.165 0.506 0.708 0.897 0.483 CB 1.706 30 residues pruned to eliminate duplicates Z: 87 60.075 2.166 0.625 0.741 0.930 0.570 CB 1.594 87 residues pruned to eliminate duplicates Z: 47 40.323 2.120 0.589 0.714 0.935 0.587 CB 1.555 47 residues pruned to eliminate duplicates Z: 46 44.138 2.147 0.627 0.734 0.978 0.667 CB 1.561 46 residues pruned to eliminate duplicates Z: 25 39.930 2.167 0.693 0.829 0.958 0.458 CB 1.744 26 residues pruned to eliminate duplicates Z: 27 37.076 2.134 0.542 0.836 0.962 0.500 CB 1.720 27 residues pruned to eliminate duplicates Z: 59 45.193 2.117 0.672 0.681 0.914 0.517 CB 1.554 58 residues pruned to eliminate duplicates Z: 17 24.282 1.995 0.446 0.874 1.000 0.625 CB 1.531 17 residues pruned to eliminate duplicates Z: 36 27.642 2.039 0.636 0.613 0.886 0.543 CB 1.421 35 residues pruned to eliminate duplicates Z: 17 27.086 1.993 0.679 0.888 0.938 0.438 CB 1.555 17 residues pruned to eliminate duplicates Z: 16 29.389 2.058 0.869 0.918 0.933 0.600 CB 1.491 16 residues pruned to eliminate duplicates Z: 59 42.953 2.127 0.510 0.717 0.914 0.569 CB 1.578 59 residues pruned to eliminate duplicates Z: 15 29.691 2.040 0.889 0.839 0.929 0.643 CA 1.656 16 residues pruned to eliminate duplicates Z: 17 29.513 2.013 0.759 0.884 0.938 0.500 CB 1.606 17 residues pruned to eliminate duplicates Z: 59 39.151 2.091 0.567 0.692 0.879 0.655 CB 1.496 59 residues pruned to eliminate duplicates Z: 32 33.965 2.118 0.688 0.664 0.935 0.452 CB 1.568 32 residues pruned to eliminate duplicates Z: 45 44.462 2.164 0.589 0.732 0.955 0.727 CB 1.658 45 residues pruned to eliminate duplicates Z: 47 46.749 2.112 0.623 0.748 0.978 0.696 CB 1.647 47 residues pruned to eliminate duplicates Z: 16 24.220 2.063 0.430 0.871 0.933 0.667 CB 1.656 16 residues pruned to eliminate duplicates Z: 16 23.737 2.062 0.404 0.872 0.933 0.600 CA 1.654 16 residues pruned to eliminate duplicates Z: 9 10.135 1.749 0.558 0.870 0.875 0.750 CB 1.097 9 residues pruned to eliminate duplicates Z: 10 8.335 1.664 0.262 0.753 0.889 0.444 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 10.186 1.766 0.438 0.811 0.778 0.556 CB 1.310 10 residues pruned to eliminate duplicates Z: 9 10.741 1.787 0.539 0.861 0.875 0.625 CB 1.159 9 residues pruned to eliminate duplicates Z: 10 11.378 1.742 0.664 0.896 0.889 0.778 CB 1.055 10 residues pruned to eliminate duplicates Z: 11 14.188 1.722 0.783 0.922 1.000 0.700 CB 1.028 11 residues pruned to eliminate duplicates Z: 11 13.441 1.701 0.610 0.913 1.000 0.700 CB 1.098 11 residues pruned to eliminate duplicates Z: 12 12.346 1.643 0.724 0.853 1.000 0.545 CB 0.972 12 residues pruned to eliminate duplicates Z: 45 26.933 1.932 0.521 0.654 0.909 0.523 CB 1.317 45 residues pruned to eliminate duplicates Z: 15 27.110 2.020 0.674 0.914 1.000 0.714 CB 1.515 15 residues pruned to eliminate duplicates Z: 15 22.555 2.088 0.836 0.844 0.857 0.571 CB 1.365 15 residues pruned to eliminate duplicates Z: 34 29.118 1.993 0.667 0.735 0.939 0.485 CB 1.316 34 residues pruned to eliminate duplicates Z: 46 27.577 1.963 0.536 0.648 0.889 0.489 CB 1.337 46 residues pruned to eliminate duplicates Z: 15 25.781 2.015 0.997 0.928 0.929 0.357 CB 1.291 15 residues pruned to eliminate duplicates Z: 46 30.431 1.965 0.656 0.635 0.911 0.356 CB 1.347 45 residues pruned to eliminate duplicates Z: 14 26.015 2.140 0.959 0.909 0.846 0.231 CB 1.444 14 residues pruned to eliminate duplicates Z: 48 31.317 1.960 0.732 0.744 0.894 0.511 CB 1.210 48 residues pruned to eliminate duplicates Z: 26 31.440 2.116 0.761 0.754 1.000 0.400 CB 1.345 27 residues pruned to eliminate duplicates Z: 15 27.646 2.039 0.882 0.943 1.000 0.286 CB 1.335 15 residues pruned to eliminate duplicates Z: 15 25.482 2.007 0.811 0.925 0.929 0.429 CB 1.417 15 residues pruned to eliminate duplicates Z: 34 31.768 2.042 0.739 0.753 0.939 0.485 CB 1.323 34 residues pruned to eliminate duplicates Z: 30 35.615 2.065 0.902 0.800 1.000 0.586 CB 1.295 29 residues pruned to eliminate duplicates Z: 31 39.272 2.105 0.875 0.831 1.000 0.600 CB 1.366 31 residues pruned to eliminate duplicates Z: 18 19.192 2.075 0.435 0.764 0.882 0.294 CB 1.402 18 residues pruned to eliminate duplicates Z: 33 25.162 1.947 0.925 0.654 0.875 0.406 CB 1.175 33 residues pruned to eliminate duplicates Z: 35 29.118 2.060 0.748 0.712 0.824 0.529 CB 1.390 35 residues pruned to eliminate duplicates Z: 45 25.436 1.911 0.558 0.654 0.841 0.364 CB 1.327 45 residues pruned to eliminate duplicates Z: 33 33.643 2.009 0.837 0.763 0.969 0.375 CB 1.316 33 residues pruned to eliminate duplicates Z: 45 36.502 1.973 0.847 0.770 0.955 0.682 CB 1.246 45 residues pruned to eliminate duplicates Z: 15 25.959 1.940 0.840 0.888 1.000 0.500 CB 1.401 15 residues pruned to eliminate duplicates Z: 44 31.373 1.978 0.706 0.687 0.907 0.419 CB 1.317 44 residues pruned to eliminate duplicates Z: 28 32.594 2.112 0.947 0.819 0.926 0.185 CB 1.249 28 residues pruned to eliminate duplicates Z: 23 11.839 1.832 0.310 0.542 0.818 0.409 CB 1.233 23 residues pruned to eliminate duplicates Z: 34 21.082 1.973 0.438 0.612 0.879 0.394 CB 1.323 34 residues pruned to eliminate duplicates Z: 53 29.211 1.923 0.590 0.684 0.885 0.442 CB 1.265 53 residues pruned to eliminate duplicates Z: 45 24.859 1.819 0.614 0.737 0.886 0.455 CB 1.164 45 residues pruned to eliminate duplicates Z: 12 17.851 1.929 0.635 0.897 0.909 0.364 CB 1.344 12 residues pruned to eliminate duplicates Z: 25 19.274 1.958 0.490 0.652 0.917 0.458 CB 1.277 25 residues pruned to eliminate duplicates Z: 54 26.860 1.827 0.547 0.686 0.887 0.396 CB 1.240 54 residues pruned to eliminate duplicates Z: 50 33.819 1.985 0.647 0.724 0.898 0.429 CB 1.344 51 residues pruned to eliminate duplicates Z: 25 17.826 1.698 0.378 0.865 0.958 0.917 CB 1.189 25 residues pruned to eliminate duplicates Z: 23 20.415 2.009 0.689 0.640 0.864 0.318 CB 1.303 23 residues pruned to eliminate duplicates Z: 39 26.871 2.021 0.393 0.689 0.921 0.579 CB 1.414 39 residues pruned to eliminate duplicates Z: 70 41.156 1.997 0.667 0.692 0.942 0.449 CB 1.326 70 residues pruned to eliminate duplicates Z: 72 43.921 2.012 0.655 0.729 0.958 0.549 CB 1.330 72 residues pruned to eliminate duplicates Z: 36 28.695 1.964 0.449 0.773 0.971 0.771 CB 1.379 36 residues pruned to eliminate duplicates Z: 55 28.553 1.986 0.501 0.662 0.870 0.407 CB 1.289 55 residues pruned to eliminate duplicates Z: 19 21.428 1.983 0.401 0.799 1.000 0.778 CB 1.400 19 residues pruned to eliminate duplicates Z: 32 28.647 2.012 0.487 0.679 0.968 0.581 CB 1.506 32 residues pruned to eliminate duplicates Z: 88 43.431 1.983 0.666 0.666 0.908 0.506 CB 1.332 87 residues pruned to eliminate duplicates Z: 15 19.994 2.016 0.383 0.913 1.000 0.786 CB 1.357 15 residues pruned to eliminate duplicates Z: 34 31.822 1.998 0.706 0.778 0.909 0.697 CB 1.399 34 residues pruned to eliminate duplicates Z: 36 27.528 2.022 0.587 0.608 0.886 0.486 CB 1.477 36 residues pruned to eliminate duplicates Z: 36 29.098 1.993 0.658 0.754 0.886 0.543 CB 1.340 36 residues pruned to eliminate duplicates Z: 20 20.819 1.915 0.686 0.751 0.895 0.368 CB 1.322 20 residues pruned to eliminate duplicates Z: 107 54.852 2.074 0.664 0.698 0.906 0.443 CB 1.423 107 residues pruned to eliminate duplicates Z: 70 39.321 1.987 0.800 0.690 0.870 0.362 CB 1.280 70 residues pruned to eliminate duplicates Z: 16 21.902 1.947 0.739 0.921 0.933 0.267 CB 1.260 16 residues pruned to eliminate duplicates Z: 40 27.315 1.966 0.645 0.689 0.846 0.410 CB 1.345 40 residues pruned to eliminate duplicates Z: 33 31.561 2.032 0.763 0.801 0.906 0.438 CB 1.321 33 residues pruned to eliminate duplicates Z: 36 32.568 1.963 0.732 0.771 0.971 0.429 CB 1.311 36 residues pruned to eliminate duplicates Z: 58 36.074 1.989 0.712 0.689 0.860 0.596 CB 1.373 58 residues pruned to eliminate duplicates Z: 57 37.750 2.008 0.733 0.696 0.893 0.482 CB 1.358 57 residues pruned to eliminate duplicates Z: 35 35.862 2.011 0.814 0.789 0.941 0.588 CB 1.391 35 residues pruned to eliminate duplicates Z: 67 40.816 2.034 0.547 0.688 0.924 0.636 CB 1.454 67 residues pruned to eliminate duplicates Z: 84 41.142 1.978 0.615 0.672 0.892 0.458 CB 1.353 84 residues pruned to eliminate duplicates Z: 31 27.246 2.008 0.605 0.703 0.933 0.667 CB 1.374 31 residues pruned to eliminate duplicates Z: 70 48.504 2.092 0.579 0.718 0.957 0.551 CB 1.517 70 residues pruned to eliminate duplicates Z: 50 26.108 1.847 0.747 0.574 0.857 0.429 CB 1.256 50 residues pruned to eliminate duplicates Z: 94 53.168 2.086 0.631 0.729 0.925 0.634 CB 1.426 94 residues pruned to eliminate duplicates Z: 71 44.792 2.032 0.750 0.727 0.886 0.414 CB 1.385 71 residues pruned to eliminate duplicates Z: 86 38.947 1.968 0.632 0.686 0.847 0.329 CB 1.309 86 residues pruned to eliminate duplicates Z: 39 27.601 2.007 0.592 0.693 0.868 0.395 CB 1.353 39 residues pruned to eliminate duplicates Z: 67 39.821 2.027 0.674 0.687 0.879 0.500 CB 1.385 67 residues pruned to eliminate duplicates Z: 72 47.937 2.055 0.625 0.765 0.915 0.493 CB 1.471 72 residues pruned to eliminate duplicates Z: 78 50.279 2.085 0.606 0.727 0.935 0.610 CB 1.491 78 residues pruned to eliminate duplicates Z: 72 52.236 2.113 0.628 0.762 0.930 0.634 CB 1.536 72 residues pruned to eliminate duplicates Z: 81 50.135 2.113 0.590 0.721 0.913 0.637 CB 1.497 81 residues pruned to eliminate duplicates Z: 93 55.051 2.106 0.628 0.739 0.913 0.598 CB 1.479 93 residues pruned to eliminate duplicates Z: 73 50.111 2.107 0.596 0.757 0.917 0.528 CB 1.524 73 residues pruned to eliminate duplicates Z: 39 42.544 2.191 0.504 0.769 0.974 0.763 CB 1.696 39 residues pruned to eliminate duplicates Z: 36 50.417 2.306 0.690 0.793 0.971 0.743 CB 1.742 36 residues pruned to eliminate duplicates Z: 107 58.853 2.098 0.718 0.723 0.906 0.538 CB 1.433 107 residues pruned to eliminate duplicates Z: 69 50.455 2.146 0.639 0.756 0.912 0.544 CB 1.519 69 residues pruned to eliminate duplicates Z: 39 49.308 2.209 0.745 0.776 0.974 0.632 CB 1.670 39 residues pruned to eliminate duplicates Z: 37 47.175 2.283 0.689 0.786 0.944 0.556 CB 1.679 37 residues pruned to eliminate duplicates Z: 37 47.735 2.289 0.609 0.784 0.972 0.472 CB 1.731 37 residues pruned to eliminate duplicates Z: 52 46.557 2.169 0.748 0.752 0.882 0.529 CB 1.556 52 residues pruned to eliminate duplicates Z: 36 54.824 2.325 0.803 0.791 1.000 0.571 CB 1.712 36 residues pruned to eliminate duplicates Z: 71 58.921 2.112 0.832 0.774 0.943 0.429 CB 1.515 71 residues pruned to eliminate duplicates Z: 93 55.256 2.096 0.793 0.701 0.880 0.478 CB 1.449 93 residues pruned to eliminate duplicates Z: 38 42.908 2.231 0.734 0.771 0.892 0.378 CB 1.607 38 residues pruned to eliminate duplicates Z: 37 46.659 2.258 0.728 0.796 0.944 0.389 CB 1.628 37 residues pruned to eliminate duplicates Z: 52 48.074 2.204 0.788 0.802 0.824 0.294 CB 1.593 52 residues pruned to eliminate duplicates Z: 38 51.864 2.239 0.813 0.782 1.000 0.351 CB 1.639 38 residues pruned to eliminate duplicates Z: 68 53.328 2.145 0.778 0.759 0.910 0.388 CB 1.491 68 residues pruned to eliminate duplicates Z: 37 45.665 2.289 0.763 0.764 0.889 0.389 CB 1.679 37 residues pruned to eliminate duplicates Z: 37 44.726 2.201 0.812 0.785 0.944 0.417 CB 1.540 37 residues pruned to eliminate duplicates Z: 37 46.875 2.272 0.789 0.779 0.917 0.389 CB 1.640 37 residues pruned to eliminate duplicates Z: 70 51.387 2.129 0.810 0.772 0.870 0.333 CB 1.452 70 residues pruned to eliminate duplicates Z: 21 39.627 2.398 0.768 0.776 0.900 0.450 CB 1.819 21 residues pruned to eliminate duplicates Z: 52 45.898 2.143 0.835 0.689 0.863 0.471 CB 1.594 52 residues pruned to eliminate duplicates Z: 98 53.263 2.088 0.735 0.663 0.866 0.433 CB 1.483 98 residues pruned to eliminate duplicates Z: 43 42.050 2.138 0.846 0.703 0.905 0.357 CB 1.511 43 residues pruned to eliminate duplicates Z: 35 43.612 2.304 0.755 0.792 0.912 0.382 CB 1.570 35 residues pruned to eliminate duplicates Z: 69 57.726 2.159 0.827 0.777 0.926 0.397 CB 1.500 69 residues pruned to eliminate duplicates Z: 37 44.004 2.260 0.782 0.791 0.889 0.361 CB 1.586 37 residues pruned to eliminate duplicates Z: 37 43.871 2.255 0.874 0.780 0.833 0.361 CB 1.623 37 residues pruned to eliminate duplicates Z: 37 51.155 2.272 0.823 0.791 0.972 0.417 CB 1.640 37 residues pruned to eliminate duplicates Z: 37 47.872 2.248 0.781 0.785 1.000 0.444 CB 1.551 37 residues pruned to eliminate duplicates Z: 77 50.048 2.131 0.818 0.718 0.829 0.395 CB 1.468 77 residues pruned to eliminate duplicates Z: 71 50.730 2.101 0.808 0.693 0.871 0.443 CB 1.535 71 residues pruned to eliminate duplicates Z: 6 2.436 1.265 0.416 0.316 0.800 0.400 CB 0.931 Z: 16 17.082 1.937 0.442 0.873 1.000 0.800 CB 1.150 15 residues pruned to eliminate duplicates Z: 16 15.774 1.931 0.169 0.881 1.000 0.800 CB 1.306 16 residues pruned to eliminate duplicates Z: 23 16.672 1.796 0.499 0.737 0.909 0.636 CB 1.174 20 residues pruned to eliminate duplicates Z: 17 15.007 1.923 0.349 0.877 0.938 0.812 CB 1.121 17 residues pruned to eliminate duplicates Z: 23 16.798 1.787 0.474 0.723 0.909 0.500 CB 1.223 22 residues pruned to eliminate duplicates Z: 17 20.086 1.940 0.473 0.895 1.000 0.875 CB 1.260 17 residues pruned to eliminate duplicates Z: 19 12.939 1.717 0.628 0.720 0.778 0.556 CB 1.150 19 residues pruned to eliminate duplicates Z: 30 19.714 1.755 0.590 0.768 0.966 0.552 CB 1.072 28 residues pruned to eliminate duplicates Z: 16 20.246 1.982 0.569 0.885 1.000 0.800 CB 1.214 16 residues pruned to eliminate duplicates Z: 27 16.439 1.869 0.501 0.730 0.808 0.538 CB 1.157 27 residues pruned to eliminate duplicates Z: 29 20.590 1.788 0.583 0.778 0.929 0.679 CB 1.158 31 residues pruned to eliminate duplicates Z: 17 19.067 1.933 0.459 0.897 1.000 0.625 CB 1.209 17 residues pruned to eliminate duplicates Z: 17 21.146 1.904 0.552 0.903 1.000 0.812 CB 1.275 17 residues pruned to eliminate duplicates Z: 16 25.864 1.973 0.809 0.927 1.000 0.733 CB 1.311 16 residues pruned to eliminate duplicates 224 residues left after pruning, divided into chains as follows: A: 21 B: 8 C: 11 D: 156 E: 28 CC for partial structure against native data = 34.36 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.399, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.456, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.551, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.555, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.585, Connect. = 0.801 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.03 - 3.15 - 2.74 - 2.48 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.80 0.671 0.667 0.662 0.655 0.599 0.578 0.524 0.442 0.348 0.296 0.832 0.824 0.815 0.781 0.708 0.663 0.600 0.500 0.394 0.332 N 2455 2473 2422 2453 2536 2479 2439 2415 2564 2205 Estimated mean FOM = 0.546 Pseudo-free CC = 59.00 % Best trace (cycle 1 with CC 37.02%) was saved as ./2ouw-1.8-parrot-hancs/2ouw-1.8-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.9 - Setup, data input and phasing 12.2 - FFTs and peak-searches 9.5 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 531.3 - Tripeptide search 3368.7 - Chain tracing 0.0 - NCS analysis 18.3 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:54:13 Total time: 3941.52 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 66.01 Used memory is bytes: 13659640