null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:56:23 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: ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.ins Phases from ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.phi Native data from ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.hkl Listing output to ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.lst Phases output to ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.phs Poly-Ala trace output to ./2pc1-1.5-parrot-hancs/2pc1-1.5-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 1 Allowed origin shift code: 1 27580 Reflections read from file ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.phi 27580 Reflections read from file ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.hkl 27580 Unique data, highest resolution = 1.500 Angstroms Anisotropic scaling: intensities multiplied by -0.000182h^2 -0.000147k^2 +0.000355l^2 +0.000533kl +0.000172hl +0.000130hk 803 Reflections with d > 1.700 and 0 in range 1.700 > d > 1.500 added Density sharpening factor set to 1.50 Fourier grid = 128 x 128 x 82 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.660 = 0.300, Contrast = 0.370, Connect. = 0.782 for dens.mod. cycle 1 = 0.300, Contrast = 0.462, Connect. = 0.804 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.831 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.837 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.840 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.842 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.843 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.844 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.844 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1331 peaks > 0.5 sigma used to seed fragment search Space for about 206 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 45.482 2.233 0.854 0.647 1.000 0.722 CB 1.597 B: 42 38.395 2.111 0.815 0.599 0.976 0.732 CB 1.460 42 residues pruned to eliminate duplicates C: 20 27.798 2.225 0.877 0.698 0.947 0.737 CB 1.345 D: 11 28.392 2.276 0.891 0.683 1.000 1.000 CA 1.764 E: 20 31.086 2.248 0.998 0.696 0.947 0.632 CB 1.402 20 residues pruned to eliminate duplicates F: 13 29.933 2.204 0.905 0.865 0.917 0.917 C 1.645 G: 11 36.155 2.308 1.044 0.840 1.000 1.000 CB 1.808 11 residues pruned to eliminate duplicates H: 13 29.390 2.177 0.812 0.860 0.917 0.833 C 1.726 13 residues pruned to eliminate duplicates I: 10 39.169 2.389 1.232 0.871 1.000 0.889 CB 1.786 11 residues pruned to eliminate duplicates J: 13 31.375 2.172 0.761 0.869 1.000 0.833 C 1.730 13 residues pruned to eliminate duplicates K: 12 45.630 2.372 1.216 0.940 1.000 0.909 C 1.818 13 residues pruned to eliminate duplicates L: 13 29.697 2.222 0.717 0.863 1.000 0.917 C 1.649 13 residues pruned to eliminate duplicates M: 12 46.724 2.367 1.293 0.943 1.000 1.000 CA 1.799 12 residues pruned to eliminate duplicates N: 13 30.110 2.198 0.937 0.866 0.917 0.833 CB 1.630 13 residues pruned to eliminate duplicates O: 15 23.907 2.141 0.705 0.912 1.000 0.929 CB 1.239 P: 13 34.480 2.222 0.918 0.903 1.000 0.917 C 1.665 13 residues pruned to eliminate duplicates Q: 23 40.930 2.183 0.809 0.889 0.955 0.909 CB 1.667 23 residues pruned to eliminate duplicates R: 22 48.146 2.444 0.969 0.697 1.000 0.810 CA 1.824 13 residues pruned to eliminate duplicates S: 14 20.204 2.148 0.756 0.911 0.923 0.923 CB 1.140 14 residues pruned to eliminate duplicates T: 11 30.742 2.180 0.973 0.929 1.000 0.900 CB 1.582 11 residues pruned to eliminate duplicates U: 23 42.146 2.229 0.769 0.879 0.955 0.682 CB 1.732 23 residues pruned to eliminate duplicates V: 20 19.475 2.061 1.093 0.306 0.895 0.579 CB 1.436 W: 11 34.946 2.242 1.135 0.818 1.000 1.000 CB 1.752 10 residues pruned to eliminate duplicates X: 22 22.267 2.031 1.038 0.550 0.905 0.667 CB 1.236 8 residues pruned to eliminate duplicates Y: 11 49.085 2.512 1.202 0.918 1.000 0.800 CB 1.979 11 residues pruned to eliminate duplicates Z: 24 37.729 2.154 0.776 0.862 0.913 0.826 CB 1.653 24 residues pruned to eliminate duplicates Z: 14 27.339 2.232 0.904 0.922 1.000 1.000 CB 1.254 15 residues pruned to eliminate duplicates Z: 21 27.415 2.257 0.870 0.514 0.900 0.550 CA 1.591 11 residues pruned to eliminate duplicates Z: 12 23.488 2.035 0.738 0.886 1.000 0.818 CB 1.444 12 residues pruned to eliminate duplicates Z: 20 43.704 2.171 0.961 0.941 1.000 0.737 CB 1.635 20 residues pruned to eliminate duplicates Z: 40 31.552 2.161 0.910 0.384 0.923 0.590 CB 1.499 41 residues pruned to eliminate duplicates Z: 13 43.396 2.190 1.404 0.939 1.000 0.917 C 1.653 13 residues pruned to eliminate duplicates Z: 36 44.071 2.265 0.891 0.646 0.914 0.800 CB 1.660 37 residues pruned to eliminate duplicates Z: 11 22.839 2.263 1.138 0.565 1.000 0.800 CB 1.401 11 residues pruned to eliminate duplicates Z: 43 42.474 2.123 0.927 0.619 0.976 0.595 CB 1.467 38 residues pruned to eliminate duplicates Z: 23 49.561 2.234 1.125 0.889 0.909 0.818 CB 1.762 23 residues pruned to eliminate duplicates Z: 20 35.538 2.183 0.635 0.926 1.000 0.895 CB 1.602 20 residues pruned to eliminate duplicates Z: 12 20.084 2.131 1.364 0.492 0.909 0.545 CB 1.332 12 residues pruned to eliminate duplicates Z: 11 29.533 2.010 1.120 0.930 1.000 0.900 CB 1.533 11 residues pruned to eliminate duplicates Z: 20 36.962 2.233 0.660 0.928 1.000 0.842 CB 1.603 20 residues pruned to eliminate duplicates Z: 12 40.233 2.404 0.799 0.937 1.000 1.000 CA 1.952 12 residues pruned to eliminate duplicates Z: 22 38.629 2.280 0.624 0.873 0.952 0.762 CB 1.741 22 residues pruned to eliminate duplicates Z: 11 30.587 2.267 1.210 0.717 0.900 0.800 CA 1.763 11 residues pruned to eliminate duplicates Z: 21 32.127 2.093 0.731 0.897 0.900 0.650 CB 1.576 21 residues pruned to eliminate duplicates Z: 23 43.079 2.148 0.963 0.915 1.000 0.682 CB 1.540 23 residues pruned to eliminate duplicates Z: 12 21.106 2.001 0.780 0.732 1.000 0.818 CA 1.450 12 residues pruned to eliminate duplicates Z: 24 43.460 2.135 1.099 0.854 0.913 0.739 CB 1.636 24 residues pruned to eliminate duplicates Z: 22 31.158 2.085 0.565 0.872 1.000 0.857 CB 1.519 22 residues pruned to eliminate duplicates Z: 27 44.083 2.374 0.928 0.693 0.962 0.808 CB 1.647 21 residues pruned to eliminate duplicates Z: 40 40.344 2.212 1.023 0.588 0.872 0.744 CB 1.522 35 residues pruned to eliminate duplicates Z: 23 39.133 2.213 0.636 0.903 0.955 0.818 CB 1.721 23 residues pruned to eliminate duplicates Z: 13 35.864 2.204 1.118 0.858 0.917 0.750 C 1.781 13 residues pruned to eliminate duplicates Z: 21 40.340 2.136 0.900 0.913 1.000 0.850 CB 1.573 21 residues pruned to eliminate duplicates Z: 11 31.687 2.273 0.968 0.788 1.000 1.000 CA 1.739 11 residues pruned to eliminate duplicates Z: 10 24.295 2.087 0.716 0.924 1.000 0.889 CA 1.588 10 residues pruned to eliminate duplicates Z: 6 9.351 2.355 -0.010 0.777 0.800 0.600 CB 1.756 6 residues pruned to eliminate duplicates Z: 24 26.101 2.104 1.148 0.486 0.870 0.609 CB 1.404 24 residues pruned to eliminate duplicates Z: 24 35.966 2.142 0.704 0.841 0.913 0.739 CB 1.678 24 residues pruned to eliminate duplicates Z: 7 11.119 2.308 0.004 0.783 1.000 0.333 CA 1.528 7 residues pruned to eliminate duplicates Z: 23 46.496 2.185 1.075 0.907 0.955 0.773 CB 1.628 23 residues pruned to eliminate duplicates Z: 7 7.273 2.073 -0.107 0.814 1.000 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 15 28.138 2.158 1.091 0.928 0.929 0.857 CB 1.257 14 residues pruned to eliminate duplicates Z: 11 24.208 1.987 0.820 0.920 1.000 1.000 CB 1.491 11 residues pruned to eliminate duplicates Z: 12 23.619 2.042 0.661 0.910 1.000 0.909 CB 1.489 12 residues pruned to eliminate duplicates Z: 10 24.591 2.124 0.677 0.897 1.000 0.889 CB 1.647 10 residues pruned to eliminate duplicates Z: 8 10.153 2.078 -0.096 0.789 1.000 0.571 CB 1.585 8 residues pruned to eliminate duplicates Z: 6 10.568 2.032 0.657 0.741 1.000 0.400 CB 1.131 6 residues pruned to eliminate duplicates Z: 15 30.198 2.164 1.060 0.940 1.000 0.857 CB 1.257 15 residues pruned to eliminate duplicates Z: 10 24.079 2.209 0.592 0.906 1.000 1.000 CB 1.623 10 residues pruned to eliminate duplicates Z: 22 50.602 2.385 1.179 0.696 1.000 0.810 CA 1.776 22 residues pruned to eliminate duplicates Z: 13 33.402 2.149 0.910 0.923 1.000 1.000 C 1.651 13 residues pruned to eliminate duplicates Z: 40 42.124 2.226 0.840 0.631 0.923 0.641 CB 1.576 40 residues pruned to eliminate duplicates Z: 21 43.837 2.183 1.023 0.894 1.000 0.800 CB 1.593 21 residues pruned to eliminate duplicates Z: 11 22.762 2.154 0.535 0.926 1.000 0.700 CB 1.527 11 residues pruned to eliminate duplicates Z: 23 49.121 2.195 1.051 0.900 0.955 0.591 CB 1.741 30 residues pruned to eliminate duplicates Z: 22 45.415 2.212 1.109 0.868 0.905 0.762 C 1.717 22 residues pruned to eliminate duplicates Z: 24 43.771 2.120 0.969 0.873 0.957 0.565 CB 1.664 24 residues pruned to eliminate duplicates Z: 23 43.969 2.127 0.936 0.878 0.955 0.727 C 1.731 23 residues pruned to eliminate duplicates Z: 11 31.454 2.232 1.031 0.774 1.000 0.900 CB 1.723 11 residues pruned to eliminate duplicates Z: 23 25.621 2.243 0.824 0.451 0.909 0.545 CB 1.544 23 residues pruned to eliminate duplicates Z: 21 37.613 2.436 0.628 0.707 0.950 0.850 CA 1.849 21 residues pruned to eliminate duplicates Z: 11 35.437 2.307 1.102 0.804 1.000 1.000 CA 1.773 11 residues pruned to eliminate duplicates Z: 28 45.404 2.353 1.035 0.676 0.926 0.778 CB 1.677 28 residues pruned to eliminate duplicates Z: 12 34.202 2.224 0.947 0.879 1.000 0.818 CB 1.727 12 residues pruned to eliminate duplicates Z: 9 28.074 2.257 1.661 0.711 0.875 0.875 CB 1.559 9 residues pruned to eliminate duplicates Z: 10 27.451 2.162 0.756 0.929 1.000 1.000 CA 1.687 10 residues pruned to eliminate duplicates Z: 11 19.596 2.007 0.563 0.889 1.000 0.900 CB 1.422 11 residues pruned to eliminate duplicates Z: 27 48.515 2.320 1.195 0.702 0.923 0.692 CB 1.684 27 residues pruned to eliminate duplicates Z: 22 32.793 2.212 0.523 0.903 0.905 0.762 CB 1.675 23 residues pruned to eliminate duplicates Z: 13 15.205 2.042 0.988 0.327 0.917 0.583 CB 1.426 13 residues pruned to eliminate duplicates Z: 43 32.725 2.168 0.973 0.381 0.905 0.571 CB 1.481 43 residues pruned to eliminate duplicates Z: 12 32.910 2.389 0.502 0.940 1.000 1.000 CA 1.921 12 residues pruned to eliminate duplicates Z: 17 13.998 1.925 0.770 0.505 0.938 0.500 CB 1.090 17 residues pruned to eliminate duplicates Z: 21 33.187 2.138 0.522 0.912 0.950 0.850 CB 1.700 21 residues pruned to eliminate duplicates Z: 10 23.696 2.225 1.115 0.545 1.000 0.667 CB 1.607 10 residues pruned to eliminate duplicates Z: 11 23.238 1.991 0.819 0.919 1.000 1.000 CB 1.429 11 residues pruned to eliminate duplicates Z: 15 18.951 1.993 1.012 0.570 0.929 0.786 CB 1.271 15 residues pruned to eliminate duplicates Z: 16 9.016 1.556 1.036 0.453 0.733 0.400 CB 1.051 16 residues pruned to eliminate duplicates Z: 24 44.602 2.114 1.036 0.888 0.957 0.609 CB 1.627 24 residues pruned to eliminate duplicates Z: 14 13.872 1.750 0.633 0.757 0.846 0.615 CA 1.266 14 residues pruned to eliminate duplicates Z: 25 23.202 2.058 0.732 0.519 0.875 0.750 CB 1.490 17 residues pruned to eliminate duplicates Z: 10 22.163 2.226 1.118 0.653 0.889 0.778 CB 1.529 10 residues pruned to eliminate duplicates Z: 41 40.442 2.181 0.760 0.634 0.950 0.725 CB 1.547 41 residues pruned to eliminate duplicates Z: 9 18.093 2.173 1.111 0.512 0.875 0.625 CB 1.576 9 residues pruned to eliminate duplicates Z: 27 48.319 2.361 1.131 0.688 0.923 0.769 CB 1.717 27 residues pruned to eliminate duplicates Z: 19 45.862 2.262 0.951 0.936 1.000 0.889 CB 1.706 19 residues pruned to eliminate duplicates Z: 15 25.168 2.138 0.874 0.914 1.000 0.929 CB 1.187 15 residues pruned to eliminate duplicates Z: 10 13.359 1.735 1.298 0.472 0.889 0.444 CB 1.293 9 residues pruned to eliminate duplicates Z: 12 8.523 1.729 0.813 0.285 0.727 0.545 CB 1.435 12 residues pruned to eliminate duplicates Z: 6 5.557 1.598 0.369 0.545 1.000 0.800 CB 1.087 6 residues pruned to eliminate duplicates Z: 21 18.140 1.909 1.197 0.348 0.850 0.700 CB 1.342 21 residues pruned to eliminate duplicates Z: 16 20.284 2.094 0.936 0.480 0.933 0.733 CB 1.412 16 residues pruned to eliminate duplicates Z: 16 25.479 2.145 1.000 0.841 0.933 0.867 CB 1.226 16 residues pruned to eliminate duplicates Z: 28 45.510 2.383 1.013 0.658 0.963 0.704 CB 1.638 27 residues pruned to eliminate duplicates Z: 33 37.557 2.217 0.653 0.691 0.938 0.656 CB 1.623 33 residues pruned to eliminate duplicates Z: 30 27.261 2.200 0.869 0.391 0.897 0.586 CB 1.542 30 residues pruned to eliminate duplicates Z: 12 23.062 2.153 1.280 0.490 1.000 0.818 CB 1.430 12 residues pruned to eliminate duplicates Z: 6 10.325 2.066 0.646 0.693 0.800 0.600 CA 1.422 6 residues pruned to eliminate duplicates Z: 29 39.822 2.300 0.885 0.666 0.929 0.786 CB 1.602 29 residues pruned to eliminate duplicates Z: 22 23.792 2.161 1.173 0.519 0.857 0.571 CB 1.266 22 residues pruned to eliminate duplicates Z: 28 47.876 2.302 1.156 0.651 0.926 0.704 CB 1.742 28 residues pruned to eliminate duplicates Z: 17 22.011 2.127 0.914 0.793 0.938 0.750 CB 1.115 17 residues pruned to eliminate duplicates Z: 11 33.377 2.280 0.993 0.829 1.000 1.000 CA 1.748 11 residues pruned to eliminate duplicates Z: 20 20.022 2.009 1.117 0.532 0.789 0.579 CB 1.326 20 residues pruned to eliminate duplicates Z: 13 28.052 2.408 1.103 0.500 0.917 0.583 CA 1.745 14 residues pruned to eliminate duplicates Z: 22 32.428 2.105 0.612 0.902 0.952 0.762 CB 1.562 22 residues pruned to eliminate duplicates Z: 7 14.155 1.996 1.307 0.612 0.833 0.833 CB 1.354 7 residues pruned to eliminate duplicates Z: 11 33.108 2.284 1.023 0.778 1.000 0.900 CA 1.774 11 residues pruned to eliminate duplicates Z: 10 19.793 2.174 0.264 0.921 1.000 1.000 CB 1.689 10 residues pruned to eliminate duplicates Z: 15 30.920 2.124 1.117 0.939 1.000 0.857 CB 1.277 15 residues pruned to eliminate duplicates Z: 8 18.538 2.305 0.714 0.722 1.000 1.000 CA 1.451 8 residues pruned to eliminate duplicates Z: 15 33.192 2.139 1.263 0.936 1.000 0.929 CB 1.277 15 residues pruned to eliminate duplicates Z: 17 20.492 2.083 1.001 0.307 0.938 0.688 CB 1.625 17 residues pruned to eliminate duplicates Z: 16 6.438 1.848 0.507 0.258 0.667 0.333 CB 1.182 16 residues pruned to eliminate duplicates Z: 19 33.755 2.227 1.007 0.751 0.944 0.944 CB 1.507 19 residues pruned to eliminate duplicates Z: 20 24.822 2.134 0.913 0.659 0.895 0.684 CB 1.345 20 residues pruned to eliminate duplicates Z: 12 16.543 1.990 0.745 0.571 0.909 0.636 CA 1.475 12 residues pruned to eliminate duplicates Z: 6 18.377 1.990 1.177 0.869 1.000 1.000 CA 1.385 6 residues pruned to eliminate duplicates Z: 11 14.619 1.828 0.871 0.814 0.800 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 18 29.449 2.339 0.684 0.665 0.882 0.765 CB 1.764 18 residues pruned to eliminate duplicates Z: 10 20.868 2.002 0.672 0.906 1.000 0.889 CB 1.478 10 residues pruned to eliminate duplicates Z: 19 41.721 2.280 1.203 0.711 0.944 0.778 CB 1.711 19 residues pruned to eliminate duplicates Z: 16 21.977 2.325 0.693 0.504 0.933 0.667 CB 1.537 16 residues pruned to eliminate duplicates Z: 14 23.171 2.162 0.777 0.921 1.000 0.846 CB 1.177 14 residues pruned to eliminate duplicates Z: 10 28.664 2.334 1.192 0.670 1.000 0.778 CA 1.596 10 residues pruned to eliminate duplicates Z: 30 41.064 2.222 1.107 0.648 0.931 0.724 CB 1.525 30 residues pruned to eliminate duplicates Z: 23 40.096 2.243 0.926 0.666 1.000 0.864 CB 1.697 23 residues pruned to eliminate duplicates Z: 12 23.644 2.106 0.715 0.912 1.000 1.000 CB 1.398 12 residues pruned to eliminate duplicates Z: 14 15.664 1.924 0.815 0.525 0.846 0.769 CB 1.434 14 residues pruned to eliminate duplicates Z: 36 31.806 2.191 0.883 0.427 0.886 0.657 CB 1.587 36 residues pruned to eliminate duplicates Z: 15 24.499 2.129 0.928 0.902 0.929 0.786 CB 1.225 15 residues pruned to eliminate duplicates Z: 19 24.356 2.166 0.871 0.508 0.944 0.778 CB 1.488 19 residues pruned to eliminate duplicates Z: 35 29.942 2.088 0.958 0.591 0.941 0.706 CB 1.224 35 residues pruned to eliminate duplicates Z: 15 25.388 2.128 0.879 0.901 1.000 0.786 CB 1.211 15 residues pruned to eliminate duplicates Z: 25 29.568 2.117 0.818 0.614 0.958 0.750 CB 1.469 25 residues pruned to eliminate duplicates Z: 18 24.161 2.098 0.678 0.576 1.000 0.765 CB 1.547 18 residues pruned to eliminate duplicates Z: 22 40.259 2.214 0.793 0.885 0.952 0.810 CB 1.678 22 residues pruned to eliminate duplicates Z: 15 29.761 2.365 0.751 0.668 1.000 0.714 CB 1.645 15 residues pruned to eliminate duplicates Z: 13 43.399 2.173 1.402 0.949 1.000 1.000 C 1.657 13 residues pruned to eliminate duplicates Z: 6 2.154 1.390 0.020 0.440 0.800 0.400 N 0.903 Z: 28 42.335 2.248 1.071 0.625 0.963 0.741 CB 1.615 28 residues pruned to eliminate duplicates Z: 10 7.924 1.848 0.321 0.353 1.000 0.556 CA 1.269 10 residues pruned to eliminate duplicates Z: 8 7.082 1.536 0.851 0.269 1.000 0.429 N 1.225 8 residues pruned to eliminate duplicates Z: 8 13.361 2.011 0.426 0.781 1.000 1.000 CA 1.375 8 residues pruned to eliminate duplicates Z: 41 41.224 2.189 0.869 0.631 0.900 0.700 CB 1.566 41 residues pruned to eliminate duplicates Z: 6 10.158 1.781 0.637 0.877 1.000 0.400 CA 1.132 6 residues pruned to eliminate duplicates Z: 15 32.548 2.149 0.940 0.793 0.929 0.857 CB 1.738 15 residues pruned to eliminate duplicates Z: 10 6.830 1.818 0.787 0.071 0.889 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 6 3.848 1.666 0.255 0.455 0.800 0.400 CB 1.077 Z: 17 39.707 2.318 1.227 0.604 0.938 0.625 C 1.858 17 residues pruned to eliminate duplicates Z: 12 10.821 1.956 0.780 0.483 0.636 0.636 CA 1.499 12 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 43 B: 15 C: 42 D: 62 CC for partial structure against native data = 42.34 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.409, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.471, Connect. = 0.803 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.831 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.834 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.837 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1372 peaks > 0.5 sigma used to seed fragment search Space for about 206 unique residues taking solvent into account 240 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 24.664 2.122 0.815 0.853 0.929 0.786 CB 1.362 B: 46 43.126 2.231 1.004 0.564 0.933 0.644 CB 1.447 C: 35 37.730 2.218 0.988 0.596 0.912 0.647 CB 1.468 35 residues pruned to eliminate duplicates D: 64 45.749 2.252 0.820 0.494 0.905 0.587 CB 1.564 46 residues pruned to eliminate duplicates E: 13 36.308 2.284 0.765 0.922 1.000 0.750 CA 1.828 F: 15 25.259 2.180 0.685 0.914 0.929 0.929 CB 1.400 15 residues pruned to eliminate duplicates G: 43 44.118 2.198 0.838 0.611 0.952 0.595 CB 1.592 H: 52 37.403 2.234 0.779 0.405 0.922 0.549 CB 1.580 52 residues pruned to eliminate duplicates I: 12 27.969 2.137 0.719 0.934 1.000 0.818 CB 1.600 12 residues pruned to eliminate duplicates J: 13 35.997 2.250 0.810 0.920 1.000 1.000 C 1.797 13 residues pruned to eliminate duplicates K: 12 29.177 2.204 0.686 0.847 1.000 1.000 CA 1.757 L: 11 35.773 2.429 0.873 0.788 1.000 1.000 CA 1.931 12 residues pruned to eliminate duplicates M: 13 29.671 2.296 0.411 0.923 1.000 1.000 CA 1.857 13 residues pruned to eliminate duplicates N: 14 22.230 2.195 0.512 0.918 1.000 0.923 CB 1.310 14 residues pruned to eliminate duplicates O: 43 60.352 2.439 1.127 0.572 0.929 0.667 CB 1.803 24 residues pruned to eliminate duplicates P: 13 40.015 2.293 0.994 0.930 1.000 0.833 C 1.767 13 residues pruned to eliminate duplicates Q: 11 32.969 2.368 0.762 0.931 1.000 0.900 CB 1.747 11 residues pruned to eliminate duplicates R: 11 16.488 2.178 0.838 0.462 0.900 0.700 CB 1.504 11 residues pruned to eliminate duplicates S: 10 27.899 2.139 1.073 0.837 1.000 0.778 C 1.569 10 residues pruned to eliminate duplicates T: 12 45.976 2.386 1.227 0.941 1.000 0.545 C 1.811 12 residues pruned to eliminate duplicates U: 13 32.034 2.266 0.576 0.926 1.000 1.000 C 1.816 13 residues pruned to eliminate duplicates V: 14 29.649 2.273 0.816 0.935 1.000 1.000 CB 1.389 14 residues pruned to eliminate duplicates W: 46 49.516 2.249 1.215 0.461 0.911 0.689 CB 1.693 46 residues pruned to eliminate duplicates X: 13 27.078 2.237 0.418 0.919 1.000 1.000 C 1.737 13 residues pruned to eliminate duplicates Y: 14 33.298 2.145 0.837 0.902 1.000 0.769 C 1.671 14 residues pruned to eliminate duplicates Z: 14 20.949 2.083 1.068 0.506 0.846 0.615 CB 1.585 14 residues pruned to eliminate duplicates Z: 13 36.984 2.273 0.809 0.939 1.000 1.000 C 1.804 13 residues pruned to eliminate duplicates Z: 44 55.033 2.387 0.957 0.605 0.930 0.744 CB 1.747 44 residues pruned to eliminate duplicates Z: 12 18.784 2.132 1.335 0.593 0.727 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 13 26.666 2.206 0.343 0.919 1.000 0.917 CA 1.831 13 residues pruned to eliminate duplicates Z: 23 41.370 2.263 0.613 0.888 1.000 0.773 CB 1.742 23 residues pruned to eliminate duplicates Z: 24 43.799 2.208 0.748 0.887 0.957 0.870 CB 1.783 24 residues pruned to eliminate duplicates Z: 28 50.763 2.425 1.095 0.669 0.889 0.815 CB 1.851 28 residues pruned to eliminate duplicates Z: 28 56.129 2.439 1.080 0.703 0.963 0.741 CB 1.838 28 residues pruned to eliminate duplicates Z: 22 33.549 2.183 0.550 0.850 0.952 0.667 CB 1.682 22 residues pruned to eliminate duplicates Z: 24 47.517 2.230 0.819 0.896 1.000 0.870 CB 1.750 24 residues pruned to eliminate duplicates Z: 24 50.701 2.223 1.023 0.871 0.957 0.652 CB 1.792 30 residues pruned to eliminate duplicates Z: 14 41.159 2.128 1.155 0.937 1.000 0.846 C 1.733 14 residues pruned to eliminate duplicates Z: 24 37.334 2.215 0.622 0.844 0.913 0.783 CB 1.766 24 residues pruned to eliminate duplicates Z: 13 37.486 2.247 0.925 0.918 1.000 0.917 C 1.765 13 residues pruned to eliminate duplicates Z: 23 48.336 2.304 0.794 0.909 0.955 0.864 CB 1.854 24 residues pruned to eliminate duplicates Z: 13 36.158 2.252 0.791 0.936 1.000 1.000 CA 1.802 13 residues pruned to eliminate duplicates Z: 11 38.622 2.419 1.014 0.821 1.000 1.000 CA 1.898 11 residues pruned to eliminate duplicates Z: 22 48.435 2.180 1.167 0.868 0.952 0.667 CB 1.718 22 residues pruned to eliminate duplicates Z: 11 37.050 2.398 1.034 0.802 1.000 0.900 CA 1.845 11 residues pruned to eliminate duplicates Z: 13 32.171 2.200 0.758 0.930 1.000 1.000 C 1.679 13 residues pruned to eliminate duplicates Z: 12 28.839 2.334 0.476 0.906 1.000 1.000 CB 1.796 12 residues pruned to eliminate duplicates Z: 12 31.811 2.168 0.853 0.850 1.000 0.727 CB 1.769 12 residues pruned to eliminate duplicates Z: 42 43.786 2.222 0.851 0.605 0.951 0.683 CB 1.582 42 residues pruned to eliminate duplicates Z: 21 52.389 2.382 0.920 0.929 0.950 0.650 CB 1.887 21 residues pruned to eliminate duplicates Z: 21 23.733 2.207 0.831 0.586 0.950 0.700 CB 1.272 21 residues pruned to eliminate duplicates Z: 22 22.317 1.945 0.934 0.422 0.952 0.571 CB 1.475 22 residues pruned to eliminate duplicates Z: 12 20.792 2.141 0.289 0.945 1.000 0.909 CB 1.573 12 residues pruned to eliminate duplicates Z: 23 51.173 2.272 1.009 0.893 0.955 0.682 CB 1.797 23 residues pruned to eliminate duplicates Z: 14 24.345 2.292 0.313 0.872 0.923 0.846 CB 1.772 14 residues pruned to eliminate duplicates Z: 23 53.629 2.247 1.010 0.931 1.000 0.773 CB 1.769 23 residues pruned to eliminate duplicates Z: 15 27.333 2.313 0.322 0.836 0.929 0.786 CB 1.926 15 residues pruned to eliminate duplicates Z: 12 22.169 2.152 0.502 0.728 1.000 0.818 CA 1.684 11 residues pruned to eliminate duplicates Z: 24 50.865 2.211 0.955 0.902 1.000 0.696 CB 1.750 24 residues pruned to eliminate duplicates Z: 12 25.045 2.164 0.482 0.919 1.000 0.909 CB 1.658 12 residues pruned to eliminate duplicates Z: 23 26.056 2.211 1.045 0.544 0.909 0.636 CB 1.295 23 residues pruned to eliminate duplicates Z: 22 46.465 2.130 1.101 0.890 1.000 0.762 CB 1.630 22 residues pruned to eliminate duplicates Z: 23 43.623 2.256 0.767 0.898 0.955 0.682 CB 1.748 23 residues pruned to eliminate duplicates Z: 20 24.974 2.166 1.126 0.358 0.895 0.789 CB 1.620 20 residues pruned to eliminate duplicates Z: 14 19.662 2.146 0.498 0.914 1.000 0.769 CB 1.200 14 residues pruned to eliminate duplicates Z: 6 5.227 1.520 0.542 0.683 0.800 0.600 CB 1.054 6 residues pruned to eliminate duplicates Z: 8 14.196 2.143 0.323 0.742 1.000 0.714 CA 1.524 8 residues pruned to eliminate duplicates Z: 23 40.009 2.272 0.520 0.877 0.955 0.818 CB 1.878 23 residues pruned to eliminate duplicates Z: 16 17.236 2.080 0.943 0.315 0.933 0.533 CB 1.447 16 residues pruned to eliminate duplicates Z: 12 22.432 2.123 0.485 0.916 1.000 1.000 CB 1.515 12 residues pruned to eliminate duplicates Z: 24 38.111 2.191 0.577 0.854 0.957 0.826 CB 1.775 24 residues pruned to eliminate duplicates Z: 15 33.515 2.196 1.144 0.941 0.929 0.929 CB 1.421 15 residues pruned to eliminate duplicates Z: 9 9.000 1.939 0.269 0.651 0.750 0.625 C 1.498 9 residues pruned to eliminate duplicates Z: 12 26.858 2.108 0.767 0.927 1.000 0.818 CB 1.523 12 residues pruned to eliminate duplicates Z: 6 3.304 2.015 0.289 0.520 0.600 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 13 26.714 2.245 0.646 0.840 0.917 0.583 CA 1.698 13 residues pruned to eliminate duplicates Z: 18 26.705 2.165 0.841 0.589 0.882 0.765 CA 1.691 19 residues pruned to eliminate duplicates Z: 13 35.547 2.179 0.868 0.906 1.000 0.667 C 1.794 13 residues pruned to eliminate duplicates Z: 31 30.388 2.234 0.788 0.379 0.900 0.567 CA 1.756 31 residues pruned to eliminate duplicates Z: 24 52.970 2.232 1.124 0.864 0.957 0.609 CB 1.787 24 residues pruned to eliminate duplicates Z: 12 21.568 2.168 1.080 0.513 0.909 0.636 CB 1.566 12 residues pruned to eliminate duplicates Z: 12 25.178 2.151 0.447 0.926 1.000 1.000 CB 1.710 12 residues pruned to eliminate duplicates Z: 11 32.832 2.363 0.649 0.924 1.000 1.000 CB 1.871 11 residues pruned to eliminate duplicates Z: 22 33.759 2.207 0.497 0.872 0.952 0.905 CB 1.706 22 residues pruned to eliminate duplicates Z: 10 14.377 2.102 0.466 0.633 0.889 0.778 CB 1.545 10 residues pruned to eliminate duplicates Z: 21 21.600 2.111 0.863 0.298 0.950 0.650 CB 1.620 21 residues pruned to eliminate duplicates Z: 20 37.172 2.307 0.519 0.925 0.947 0.947 CB 1.803 20 residues pruned to eliminate duplicates Z: 24 39.770 2.194 0.675 0.868 0.957 0.870 CB 1.724 24 residues pruned to eliminate duplicates Z: 24 50.990 2.214 0.982 0.910 0.957 0.522 CB 1.797 24 residues pruned to eliminate duplicates Z: 11 32.225 2.393 0.714 0.787 1.000 0.900 CA 1.931 11 residues pruned to eliminate duplicates Z: 8 4.257 1.646 0.570 0.658 0.429 0.286 CA 1.254 8 residues pruned to eliminate duplicates Z: 23 53.460 2.266 1.003 0.899 1.000 0.727 CB 1.796 23 residues pruned to eliminate duplicates Z: 19 22.298 2.132 0.906 0.312 0.944 0.833 CA 1.687 19 residues pruned to eliminate duplicates Z: 11 22.200 2.225 0.308 0.925 1.000 0.800 CB 1.694 11 residues pruned to eliminate duplicates Z: 11 10.931 2.030 1.514 0.366 0.700 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 9 7.859 1.876 -0.097 0.690 1.000 0.500 CA 1.378 9 residues pruned to eliminate duplicates Z: 23 40.560 2.289 0.518 0.895 0.955 0.864 CB 1.869 23 residues pruned to eliminate duplicates Z: 27 53.620 2.469 0.987 0.710 0.962 0.808 CB 1.843 27 residues pruned to eliminate duplicates Z: 29 51.638 2.404 1.077 0.636 0.964 0.786 CB 1.784 29 residues pruned to eliminate duplicates Z: 28 51.942 2.383 1.095 0.651 0.926 0.852 CB 1.879 28 residues pruned to eliminate duplicates Z: 13 17.470 2.155 0.824 0.506 0.917 0.667 CB 1.391 13 residues pruned to eliminate duplicates Z: 8 13.759 2.152 0.331 0.703 1.000 0.714 CB 1.510 8 residues pruned to eliminate duplicates Z: 19 55.925 2.327 1.168 0.930 1.000 0.611 CB 1.828 19 residues pruned to eliminate duplicates Z: 12 26.779 2.134 0.653 0.941 1.000 1.000 CB 1.588 12 residues pruned to eliminate duplicates Z: 12 28.678 2.194 0.783 0.776 1.000 0.909 CB 1.732 12 residues pruned to eliminate duplicates Z: 20 56.018 2.337 1.112 0.926 1.000 0.684 CB 1.825 20 residues pruned to eliminate duplicates Z: 11 19.703 2.126 0.238 0.914 1.000 1.000 CA 1.673 11 residues pruned to eliminate duplicates Z: 38 43.144 2.267 0.772 0.627 0.946 0.622 CB 1.656 38 residues pruned to eliminate duplicates Z: 22 50.809 2.298 0.996 0.918 0.952 0.667 CB 1.790 22 residues pruned to eliminate duplicates Z: 13 24.753 2.283 0.579 0.939 1.000 1.000 CB 1.378 13 residues pruned to eliminate duplicates Z: 12 21.137 2.158 0.766 0.503 1.000 0.727 CB 1.667 12 residues pruned to eliminate duplicates Z: 15 32.576 2.154 1.205 0.919 1.000 0.857 CB 1.292 15 residues pruned to eliminate duplicates Z: 13 13.295 2.143 0.423 0.431 0.833 0.417 C 1.622 13 residues pruned to eliminate duplicates Z: 22 49.650 2.230 0.947 0.893 0.952 0.762 CB 1.881 22 residues pruned to eliminate duplicates Z: 13 31.282 2.265 0.527 0.915 1.000 1.000 CA 1.845 13 residues pruned to eliminate duplicates Z: 22 29.626 2.086 0.290 0.927 1.000 0.952 CB 1.685 22 residues pruned to eliminate duplicates Z: 23 41.884 2.243 0.687 0.893 0.955 0.727 CB 1.775 23 residues pruned to eliminate duplicates Z: 14 28.195 2.118 1.238 0.468 1.000 0.615 CB 1.705 14 residues pruned to eliminate duplicates Z: 26 56.661 2.504 1.076 0.692 0.960 0.720 CB 1.904 26 residues pruned to eliminate duplicates Z: 28 48.609 2.435 0.980 0.670 0.926 0.778 CB 1.792 28 residues pruned to eliminate duplicates Z: 32 35.656 2.144 0.920 0.626 0.968 0.581 CB 1.429 32 residues pruned to eliminate duplicates Z: 10 24.515 2.438 0.729 0.690 1.000 0.889 CB 1.629 10 residues pruned to eliminate duplicates Z: 11 41.349 2.433 1.075 0.847 1.000 1.000 CB 1.923 11 residues pruned to eliminate duplicates Z: 8 7.170 1.701 0.874 0.441 0.714 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 24 22.671 2.239 0.566 0.316 0.957 0.435 CA 1.727 24 residues pruned to eliminate duplicates Z: 11 20.511 2.059 0.398 0.912 1.000 1.000 CB 1.596 11 residues pruned to eliminate duplicates Z: 7 6.691 2.055 0.231 0.693 0.833 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 22 48.932 2.322 0.881 0.903 0.952 0.619 CB 1.830 22 residues pruned to eliminate duplicates Z: 12 22.419 2.117 0.938 0.496 1.000 0.636 CB 1.654 12 residues pruned to eliminate duplicates Z: 41 43.553 2.255 0.789 0.629 0.925 0.700 CB 1.633 43 residues pruned to eliminate duplicates Z: 21 25.293 2.071 1.126 0.559 0.900 0.650 CB 1.348 21 residues pruned to eliminate duplicates Z: 31 31.174 2.258 0.864 0.361 0.900 0.633 CB 1.746 31 residues pruned to eliminate duplicates Z: 38 33.106 2.266 0.680 0.594 0.919 0.676 CB 1.422 38 residues pruned to eliminate duplicates Z: 24 39.447 2.153 0.651 0.891 1.000 0.826 CB 1.663 24 residues pruned to eliminate duplicates Z: 37 52.634 2.295 0.989 0.742 0.944 0.694 CB 1.638 37 residues pruned to eliminate duplicates Z: 7 9.184 2.098 1.014 0.737 0.500 0.333 CB 1.435 7 residues pruned to eliminate duplicates Z: 15 34.457 2.246 1.088 0.881 1.000 1.000 CB 1.422 15 residues pruned to eliminate duplicates Z: 14 17.461 2.069 0.846 0.425 0.846 0.615 CB 1.620 14 residues pruned to eliminate duplicates Z: 10 6.432 1.874 0.506 0.235 0.889 0.667 CB 1.163 10 residues pruned to eliminate duplicates Z: 27 52.249 2.486 0.923 0.710 0.962 0.808 CB 1.842 27 residues pruned to eliminate duplicates Z: 15 19.256 2.296 0.484 0.486 0.929 0.643 CA 1.650 15 residues pruned to eliminate duplicates Z: 31 29.623 2.175 0.805 0.385 0.933 0.567 CB 1.667 31 residues pruned to eliminate duplicates Z: 27 24.666 2.189 0.726 0.488 0.808 0.538 CB 1.605 27 residues pruned to eliminate duplicates Z: 22 28.181 2.267 0.779 0.676 0.905 0.714 CB 1.434 22 residues pruned to eliminate duplicates Z: 14 23.908 2.143 0.756 0.907 1.000 0.846 CB 1.252 14 residues pruned to eliminate duplicates Z: 8 7.886 1.796 1.161 0.404 0.714 0.286 CB 1.190 8 residues pruned to eliminate duplicates Z: 15 28.811 2.196 0.859 0.935 0.929 0.929 CB 1.415 15 residues pruned to eliminate duplicates Z: 10 22.942 2.365 0.932 0.676 0.889 0.778 CB 1.602 10 residues pruned to eliminate duplicates Z: 19 20.147 2.005 1.012 0.388 0.889 0.778 CB 1.491 19 residues pruned to eliminate duplicates Z: 37 39.656 2.155 0.709 0.654 0.944 0.694 CB 1.647 28 residues pruned to eliminate duplicates Z: 12 30.387 2.266 0.758 0.806 1.000 0.909 CA 1.761 12 residues pruned to eliminate duplicates Z: 6 20.182 2.305 0.896 0.744 1.000 0.800 CB 1.661 6 residues pruned to eliminate duplicates Z: 23 25.632 2.066 0.989 0.519 0.909 0.636 CB 1.434 23 residues pruned to eliminate duplicates Z: 12 22.709 2.117 0.924 0.519 1.000 0.818 CA 1.651 12 residues pruned to eliminate duplicates Z: 39 50.008 2.245 0.887 0.732 0.921 0.737 CB 1.688 39 residues pruned to eliminate duplicates Z: 50 43.726 2.210 1.003 0.467 0.898 0.714 CB 1.626 50 residues pruned to eliminate duplicates Z: 34 38.213 2.246 0.787 0.603 0.970 0.667 CB 1.550 34 residues pruned to eliminate duplicates Z: 11 28.400 2.361 0.633 0.809 1.000 1.000 CB 1.779 11 residues pruned to eliminate duplicates Z: 28 53.146 2.399 1.031 0.652 0.963 0.815 CA 1.893 28 residues pruned to eliminate duplicates Z: 10 21.959 2.252 0.890 0.675 0.889 0.778 CA 1.647 10 residues pruned to eliminate duplicates Z: 13 18.684 2.119 0.489 0.674 0.917 0.833 CA 1.589 13 residues pruned to eliminate duplicates Z: 11 50.536 2.529 1.251 0.928 1.000 0.400 C 1.966 11 residues pruned to eliminate duplicates Z: 11 13.948 2.132 0.366 0.505 0.900 0.800 CA 1.673 11 residues pruned to eliminate duplicates Z: 14 32.303 2.213 1.148 0.945 1.000 0.769 CB 1.305 14 residues pruned to eliminate duplicates Z: 12 18.466 1.990 0.651 0.868 0.909 0.364 CB 1.362 12 residues pruned to eliminate duplicates Z: 42 43.556 2.255 0.797 0.608 0.927 0.659 CB 1.635 42 residues pruned to eliminate duplicates Z: 20 27.943 2.333 0.746 0.555 0.895 0.632 CB 1.667 20 residues pruned to eliminate duplicates Z: 40 30.156 2.249 0.713 0.380 0.872 0.564 CB 1.635 40 residues pruned to eliminate duplicates Z: 15 27.659 2.188 0.857 0.927 0.929 0.857 CB 1.373 15 residues pruned to eliminate duplicates Z: 21 29.143 2.251 0.759 0.595 1.000 0.550 CB 1.502 21 residues pruned to eliminate duplicates Z: 29 49.426 2.313 1.194 0.648 0.893 0.714 CA 1.796 29 residues pruned to eliminate duplicates Z: 23 36.320 2.373 0.653 0.661 0.955 0.727 CA 1.782 23 residues pruned to eliminate duplicates Z: 6 6.323 1.857 0.255 0.496 0.800 0.600 C 1.524 6 residues pruned to eliminate duplicates Z: 12 17.257 2.183 0.580 0.602 0.909 0.636 CA 1.505 12 residues pruned to eliminate duplicates Z: 12 18.974 2.099 0.687 0.642 0.818 0.818 CA 1.730 12 residues pruned to eliminate duplicates Z: 41 37.846 2.238 0.842 0.592 0.900 0.700 CB 1.477 41 residues pruned to eliminate duplicates Z: 11 25.310 2.062 1.202 0.681 1.000 0.700 CB 1.493 11 residues pruned to eliminate duplicates Z: 15 28.045 2.204 0.699 0.928 1.000 0.786 CB 1.401 15 residues pruned to eliminate duplicates Z: 9 8.902 1.687 0.724 0.386 1.000 0.750 CA 1.221 9 residues pruned to eliminate duplicates Z: 14 23.424 2.160 0.561 0.943 1.000 1.000 CB 1.335 14 residues pruned to eliminate duplicates Z: 13 30.268 2.504 0.923 0.489 1.000 0.667 CA 1.835 13 residues pruned to eliminate duplicates Z: 32 27.031 2.258 0.736 0.341 0.871 0.484 CB 1.691 32 residues pruned to eliminate duplicates Z: 23 38.882 2.303 0.806 0.687 0.955 0.727 CB 1.759 23 residues pruned to eliminate duplicates Z: 23 54.161 2.373 1.206 0.674 1.000 0.682 CA 1.880 23 residues pruned to eliminate duplicates Z: 7 3.097 1.405 0.787 0.288 0.833 0.667 CB 0.767 Z: 14 25.762 2.216 0.744 0.933 1.000 0.846 CB 1.290 14 residues pruned to eliminate duplicates Z: 26 26.630 2.227 0.731 0.400 0.920 0.640 CA 1.668 26 residues pruned to eliminate duplicates Z: 12 22.992 2.135 1.177 0.616 0.909 0.636 CB 1.470 12 residues pruned to eliminate duplicates Z: 9 13.910 2.086 0.442 0.585 1.000 0.750 CA 1.507 9 residues pruned to eliminate duplicates Z: 12 33.832 2.271 0.877 0.831 1.000 1.000 CA 1.797 12 residues pruned to eliminate duplicates Z: 18 12.895 2.056 0.518 0.370 0.824 0.294 CB 1.399 18 residues pruned to eliminate duplicates Z: 7 9.710 2.028 0.636 0.698 0.833 0.833 CB 1.196 7 residues pruned to eliminate duplicates Z: 26 50.736 2.434 1.073 0.740 0.920 0.800 CB 1.763 26 residues pruned to eliminate duplicates Z: 12 19.067 2.029 1.083 0.546 1.000 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 9 10.028 1.735 0.656 0.384 1.000 0.625 C 1.395 9 residues pruned to eliminate duplicates Z: 9 22.723 2.209 0.852 0.777 1.000 0.875 CB 1.537 9 residues pruned to eliminate duplicates Z: 22 15.790 1.836 0.572 0.497 0.905 0.667 CB 1.324 22 residues pruned to eliminate duplicates Z: 15 22.884 2.017 1.210 0.599 0.857 0.714 CA 1.457 15 residues pruned to eliminate duplicates Z: 14 25.782 2.358 0.902 0.522 0.923 0.692 CB 1.690 14 residues pruned to eliminate duplicates Z: 13 14.528 1.847 0.278 0.845 0.917 0.583 N 1.441 13 residues pruned to eliminate duplicates Z: 7 4.152 1.471 0.571 0.338 0.833 0.333 CB 1.050 7 residues pruned to eliminate duplicates Z: 11 34.991 2.312 0.857 0.938 1.000 1.000 CB 1.793 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.706 1.947 0.608 0.433 1.000 0.833 CA 1.356 7 residues pruned to eliminate duplicates Z: 27 54.797 2.486 1.062 0.700 0.962 0.885 CB 1.816 27 residues pruned to eliminate duplicates Z: 21 60.501 2.551 1.068 0.755 1.000 0.750 CB 2.044 21 residues pruned to eliminate duplicates Z: 27 54.330 2.442 1.140 0.672 0.923 0.654 CB 1.883 27 residues pruned to eliminate duplicates Z: 29 42.862 2.343 1.056 0.628 0.893 0.786 CB 1.669 29 residues pruned to eliminate duplicates Z: 29 49.560 2.390 1.085 0.648 0.929 0.679 CB 1.764 29 residues pruned to eliminate duplicates Z: 23 51.567 2.508 1.126 0.669 0.909 0.682 CB 1.940 23 residues pruned to eliminate duplicates Z: 29 54.357 2.388 1.250 0.568 0.964 0.714 CB 1.856 29 residues pruned to eliminate duplicates Z: 28 63.021 2.449 1.300 0.720 0.963 0.778 CB 1.832 28 residues pruned to eliminate duplicates Z: 28 60.423 2.453 1.265 0.704 0.963 0.667 CB 1.805 28 residues pruned to eliminate duplicates Z: 12 46.702 2.353 1.201 0.922 1.000 0.636 CA 1.912 12 residues pruned to eliminate duplicates Z: 27 59.432 2.485 1.162 0.699 0.962 0.769 CB 1.883 27 residues pruned to eliminate duplicates Z: 27 61.641 2.439 1.319 0.716 0.962 0.808 CB 1.828 27 residues pruned to eliminate duplicates Z: 28 61.551 2.445 1.254 0.717 0.963 0.741 CB 1.834 28 residues pruned to eliminate duplicates Z: 28 63.240 2.463 1.327 0.698 0.963 0.741 CB 1.840 28 residues pruned to eliminate duplicates Z: 29 56.921 2.420 1.211 0.681 0.964 0.714 CB 1.766 29 residues pruned to eliminate duplicates Z: 28 58.499 2.437 1.143 0.715 0.963 0.704 CB 1.842 28 residues pruned to eliminate duplicates Z: 23 26.556 2.206 0.755 0.594 0.864 0.727 CB 1.548 23 residues pruned to eliminate duplicates Z: 45 50.862 2.356 0.933 0.596 0.886 0.773 CB 1.733 45 residues pruned to eliminate duplicates Z: 44 56.110 2.373 1.006 0.629 0.907 0.698 CB 1.755 44 residues pruned to eliminate duplicates Z: 43 56.213 2.410 0.971 0.635 0.905 0.714 CB 1.779 43 residues pruned to eliminate duplicates Z: 44 59.677 2.415 1.079 0.620 0.930 0.744 CB 1.740 44 residues pruned to eliminate duplicates Z: 6 7.914 1.949 0.524 0.461 0.800 0.400 C 1.550 6 residues pruned to eliminate duplicates Z: 19 26.469 2.234 0.835 0.584 0.889 0.722 CB 1.578 19 residues pruned to eliminate duplicates Z: 6 3.744 1.860 0.693 0.467 0.600 0.400 CB 0.917 6 residues pruned to eliminate duplicates Z: 12 30.268 2.258 0.837 0.691 1.000 1.000 CA 1.848 12 residues pruned to eliminate duplicates Z: 11 39.471 2.461 0.998 0.818 1.000 1.000 CA 1.926 11 residues pruned to eliminate duplicates Z: 15 31.932 2.196 0.941 0.930 1.000 0.929 CB 1.400 15 residues pruned to eliminate duplicates Z: 16 28.168 2.237 0.785 0.795 1.000 0.867 CB 1.407 16 residues pruned to eliminate duplicates Z: 17 23.091 2.097 0.850 0.763 0.938 0.875 CB 1.256 17 residues pruned to eliminate duplicates Z: 15 33.744 2.307 1.094 0.800 1.000 0.929 CB 1.436 15 residues pruned to eliminate duplicates Z: 16 25.574 2.229 0.791 0.774 0.933 0.867 CB 1.391 16 residues pruned to eliminate duplicates Z: 16 25.361 2.129 0.883 0.748 1.000 0.800 CB 1.309 17 residues pruned to eliminate duplicates Z: 15 28.369 2.186 0.768 0.925 1.000 0.714 CB 1.377 15 residues pruned to eliminate duplicates Z: 16 27.179 2.222 0.897 0.753 1.000 0.600 CB 1.329 16 residues pruned to eliminate duplicates Z: 15 35.312 2.285 1.202 0.795 1.000 0.714 CB 1.449 15 residues pruned to eliminate duplicates Z: 44 50.453 2.290 0.945 0.658 0.930 0.767 CB 1.603 42 residues pruned to eliminate duplicates Z: 15 35.748 2.180 1.383 0.908 0.929 0.786 CB 1.407 15 residues pruned to eliminate duplicates Z: 16 32.579 2.228 1.019 0.816 1.000 0.933 CB 1.421 16 residues pruned to eliminate duplicates Z: 16 35.457 2.093 1.182 0.947 1.000 0.733 CB 1.386 16 residues pruned to eliminate duplicates Z: 43 42.392 2.221 0.840 0.585 0.905 0.714 CB 1.631 43 residues pruned to eliminate duplicates Z: 41 46.805 2.301 0.869 0.608 0.925 0.625 CB 1.680 41 residues pruned to eliminate duplicates Z: 43 43.676 2.222 0.870 0.611 0.905 0.667 CB 1.614 43 residues pruned to eliminate duplicates Z: 44 44.396 2.184 0.889 0.604 0.930 0.674 CB 1.598 44 residues pruned to eliminate duplicates Z: 46 42.645 2.143 0.854 0.590 0.933 0.733 CB 1.573 46 residues pruned to eliminate duplicates Z: 41 45.663 2.306 0.838 0.630 0.900 0.700 CB 1.675 41 residues pruned to eliminate duplicates Z: 42 46.458 2.270 0.787 0.620 0.976 0.683 CB 1.637 42 residues pruned to eliminate duplicates Z: 43 40.980 2.203 0.833 0.586 0.905 0.595 CB 1.594 43 residues pruned to eliminate duplicates Z: 42 44.261 2.247 0.859 0.615 0.902 0.707 CB 1.644 42 residues pruned to eliminate duplicates Z: 45 39.051 2.168 0.781 0.599 0.932 0.614 CB 1.489 45 residues pruned to eliminate duplicates Z: 41 43.525 2.261 0.850 0.623 0.900 0.625 CB 1.628 41 residues pruned to eliminate duplicates Z: 43 45.800 2.190 0.875 0.607 0.976 0.667 CB 1.593 45 residues pruned to eliminate duplicates Z: 24 40.727 2.281 0.740 0.833 0.913 0.739 CB 1.758 24 residues pruned to eliminate duplicates Z: 43 42.641 2.210 0.759 0.613 0.976 0.738 CB 1.559 43 residues pruned to eliminate duplicates Z: 42 41.326 2.231 0.712 0.609 0.951 0.683 CB 1.603 42 residues pruned to eliminate duplicates Z: 43 47.189 2.225 0.825 0.632 1.000 0.762 CB 1.584 41 residues pruned to eliminate duplicates Z: 22 43.567 2.245 0.814 0.873 1.000 0.667 CB 1.701 22 residues pruned to eliminate duplicates Z: 38 43.798 2.278 0.824 0.617 0.946 0.676 CB 1.639 38 residues pruned to eliminate duplicates Z: 42 48.771 2.248 0.937 0.618 0.951 0.683 CB 1.645 41 residues pruned to eliminate duplicates Z: 24 42.946 2.218 0.849 0.865 0.913 0.739 CB 1.752 24 residues pruned to eliminate duplicates Z: 38 49.157 2.269 0.974 0.627 0.973 0.703 CB 1.646 38 residues pruned to eliminate duplicates Z: 34 49.769 2.300 0.980 0.663 0.939 0.667 CB 1.742 34 residues pruned to eliminate duplicates Z: 41 55.154 2.292 1.077 0.648 0.975 0.650 CB 1.638 44 residues pruned to eliminate duplicates Z: 21 49.032 2.246 1.096 0.889 1.000 0.600 CB 1.676 21 residues pruned to eliminate duplicates Z: 39 54.055 2.315 0.990 0.723 0.947 0.711 CB 1.644 39 residues pruned to eliminate duplicates Z: 43 47.382 2.227 0.948 0.615 0.929 0.548 CB 1.628 43 residues pruned to eliminate duplicates Z: 40 52.938 2.333 0.983 0.636 0.949 0.513 CB 1.700 41 residues pruned to eliminate duplicates Z: 10 21.153 1.989 0.889 0.844 0.889 0.444 CB 1.571 10 residues pruned to eliminate duplicates Z: 43 46.055 2.219 1.000 0.594 0.905 0.571 CB 1.618 43 residues pruned to eliminate duplicates Z: 42 48.088 2.225 1.044 0.603 0.927 0.561 CB 1.615 42 residues pruned to eliminate duplicates Z: 41 52.887 2.305 1.015 0.646 0.950 0.700 CB 1.654 41 residues pruned to eliminate duplicates Z: 37 51.304 2.288 1.061 0.638 0.972 0.667 CB 1.640 37 residues pruned to eliminate duplicates Z: 32 41.970 2.213 1.075 0.623 0.935 0.484 CB 1.564 32 residues pruned to eliminate duplicates Z: 42 52.026 2.258 1.077 0.614 0.951 0.537 CB 1.635 41 residues pruned to eliminate duplicates Z: 27 46.836 2.307 1.020 0.777 0.885 0.500 CB 1.746 27 residues pruned to eliminate duplicates Z: 7 6.901 2.049 0.585 0.083 1.000 0.333 CB 1.487 7 residues pruned to eliminate duplicates Z: 9 8.487 1.982 0.523 0.185 1.000 0.625 CB 1.451 9 residues pruned to eliminate duplicates Z: 6 11.320 2.093 0.967 0.263 1.000 0.800 CB 1.612 7 residues pruned to eliminate duplicates Z: 12 19.765 2.267 0.215 0.826 1.000 0.818 CB 1.633 11 residues pruned to eliminate duplicates Z: 11 24.643 2.099 0.618 0.919 1.000 1.000 CB 1.617 11 residues pruned to eliminate duplicates Z: 35 35.514 2.204 0.897 0.566 0.912 0.676 CB 1.498 34 residues pruned to eliminate duplicates Z: 12 25.740 2.136 0.619 0.932 1.000 1.000 CB 1.568 12 residues pruned to eliminate duplicates Z: 30 21.566 2.012 0.616 0.491 0.931 0.517 CB 1.335 30 residues pruned to eliminate duplicates Z: 35 35.150 2.232 0.822 0.615 0.912 0.706 CB 1.458 35 residues pruned to eliminate duplicates Z: 22 29.684 2.260 0.847 0.624 0.905 0.619 CB 1.526 22 residues pruned to eliminate duplicates Z: 11 35.885 2.347 0.962 0.923 1.000 0.800 CB 1.732 13 residues pruned to eliminate duplicates Z: 13 23.387 2.016 0.841 0.814 0.833 0.750 CB 1.662 13 residues pruned to eliminate duplicates Z: 25 30.233 2.194 0.842 0.631 0.958 0.667 CB 1.409 25 residues pruned to eliminate duplicates Z: 34 35.234 2.265 0.803 0.627 0.939 0.697 CB 1.418 34 residues pruned to eliminate duplicates Z: 20 28.771 2.309 0.841 0.648 0.895 0.684 CB 1.512 20 residues pruned to eliminate duplicates Z: 44 38.493 2.284 0.745 0.560 0.884 0.535 CB 1.572 44 residues pruned to eliminate duplicates Z: 10 13.924 2.002 1.034 0.526 0.889 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 28 28.440 2.215 0.612 0.603 0.963 0.778 CB 1.444 26 residues pruned to eliminate duplicates Z: 6 3.168 1.400 0.499 0.244 0.800 0.400 C 1.134 6 residues pruned to eliminate duplicates Z: 34 31.027 2.205 0.738 0.578 0.909 0.667 CB 1.438 34 residues pruned to eliminate duplicates Z: 14 19.372 2.099 0.937 0.548 0.846 0.538 CB 1.489 14 residues pruned to eliminate duplicates Z: 34 31.972 2.221 0.807 0.619 0.848 0.758 CB 1.460 34 residues pruned to eliminate duplicates Z: 34 26.348 2.149 0.966 0.491 0.788 0.576 CB 1.390 34 residues pruned to eliminate duplicates Z: 35 33.126 2.214 0.906 0.632 0.853 0.647 CB 1.394 35 residues pruned to eliminate duplicates Z: 13 24.103 2.275 1.101 0.556 0.833 0.667 CB 1.654 13 residues pruned to eliminate duplicates Z: 34 40.467 2.276 1.047 0.617 0.939 0.667 CB 1.441 34 residues pruned to eliminate duplicates Z: 6 3.061 1.819 0.250 0.262 0.800 0.200 CA 0.988 6 residues pruned to eliminate duplicates Z: 28 26.030 2.253 0.721 0.393 0.889 0.407 CB 1.628 28 residues pruned to eliminate duplicates Z: 40 42.234 2.317 0.825 0.504 0.923 0.692 CB 1.726 40 residues pruned to eliminate duplicates Z: 29 27.213 2.251 0.874 0.489 0.857 0.500 CB 1.438 29 residues pruned to eliminate duplicates Z: 13 12.825 2.200 0.556 0.421 0.833 0.583 CA 1.409 13 residues pruned to eliminate duplicates Z: 14 12.697 2.015 0.575 0.420 0.846 0.692 CB 1.425 14 residues pruned to eliminate duplicates Z: 16 12.986 2.125 0.389 0.369 0.867 0.467 CA 1.507 16 residues pruned to eliminate duplicates Z: 14 16.024 2.180 0.664 0.396 0.846 0.538 CB 1.615 14 residues pruned to eliminate duplicates Z: 43 38.472 2.263 0.948 0.408 0.905 0.714 CB 1.640 43 residues pruned to eliminate duplicates Z: 45 42.610 2.309 0.867 0.569 0.909 0.682 CB 1.533 45 residues pruned to eliminate duplicates Z: 22 30.482 2.366 0.755 0.498 0.905 0.619 CB 1.773 22 residues pruned to eliminate duplicates Z: 31 33.848 2.273 0.850 0.376 0.967 0.567 CB 1.734 31 residues pruned to eliminate duplicates Z: 6 7.146 1.972 0.874 0.303 1.000 0.600 CA 1.077 6 residues pruned to eliminate duplicates Z: 31 30.466 2.270 0.741 0.366 0.933 0.500 CA 1.741 31 residues pruned to eliminate duplicates Z: 6 5.754 1.734 0.389 0.457 1.000 1.000 CB 1.117 Z: 32 30.464 2.240 0.847 0.374 0.903 0.548 CB 1.676 38 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 59 B: 40 C: 64 CC for partial structure against native data = 43.86 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.414, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.472, Connect. = 0.800 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.830 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.833 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.836 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1399 peaks > 0.5 sigma used to seed fragment search Space for about 206 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 29.813 2.197 0.781 0.541 0.895 0.605 CB 1.326 B: 13 34.602 2.290 0.714 0.876 1.000 0.917 C 1.850 C: 47 33.438 2.142 0.760 0.535 0.891 0.587 CB 1.417 39 residues pruned to eliminate duplicates D: 15 27.848 2.174 0.800 0.924 1.000 0.857 CB 1.335 E: 41 42.553 2.243 0.762 0.577 0.950 0.650 CB 1.664 F: 41 43.536 2.302 0.780 0.638 0.900 0.725 CB 1.640 42 residues pruned to eliminate duplicates G: 12 25.088 2.179 0.650 0.936 0.909 0.909 CB 1.612 12 residues pruned to eliminate duplicates H: 13 35.439 2.291 0.785 0.890 1.000 0.917 C 1.800 13 residues pruned to eliminate duplicates I: 33 26.012 2.212 0.662 0.370 0.875 0.562 CB 1.643 14 residues pruned to eliminate duplicates J: 13 34.325 2.270 0.703 0.928 1.000 0.917 C 1.795 13 residues pruned to eliminate duplicates K: 32 29.122 2.176 0.767 0.379 0.935 0.516 CB 1.655 32 residues pruned to eliminate duplicates L: 13 35.554 2.308 0.695 0.913 1.000 1.000 C 1.857 13 residues pruned to eliminate duplicates M: 14 39.450 2.139 1.133 0.924 1.000 0.846 C 1.684 14 residues pruned to eliminate duplicates N: 11 24.822 2.128 1.530 0.580 0.900 0.700 CA 1.500 11 residues pruned to eliminate duplicates O: 12 27.859 2.186 0.715 0.921 1.000 0.818 CB 1.576 12 residues pruned to eliminate duplicates P: 12 44.113 2.424 0.943 0.941 1.000 1.000 CA 1.959 12 residues pruned to eliminate duplicates Q: 13 27.565 2.303 0.830 0.936 1.000 1.000 CB 1.315 13 residues pruned to eliminate duplicates R: 22 46.028 2.256 0.844 0.904 1.000 0.762 CB 1.719 22 residues pruned to eliminate duplicates S: 13 45.751 2.239 1.268 0.942 1.000 0.833 C 1.803 13 residues pruned to eliminate duplicates T: 12 23.756 2.319 1.109 0.509 0.909 0.545 CB 1.596 12 residues pruned to eliminate duplicates U: 13 41.346 2.262 1.084 0.944 1.000 0.917 C 1.753 13 residues pruned to eliminate duplicates V: 13 22.434 2.293 0.478 0.938 1.000 1.000 CB 1.329 13 residues pruned to eliminate duplicates W: 11 38.865 2.456 0.910 0.850 1.000 1.000 CA 1.941 X: 14 31.356 2.152 0.681 0.920 1.000 1.000 C 1.693 14 residues pruned to eliminate duplicates Y: 14 31.232 2.145 0.697 0.919 1.000 0.923 C 1.677 14 residues pruned to eliminate duplicates Z: 14 31.886 2.102 0.787 0.925 1.000 0.846 C 1.652 14 residues pruned to eliminate duplicates Z: 21 40.781 2.250 0.818 0.872 0.950 0.750 CB 1.710 21 residues pruned to eliminate duplicates Z: 12 20.747 2.163 0.553 0.851 0.909 0.545 CB 1.516 12 residues pruned to eliminate duplicates Z: 23 45.873 2.314 0.680 0.906 0.955 0.636 CB 1.875 23 residues pruned to eliminate duplicates Z: 24 36.686 2.220 0.732 0.826 0.913 0.652 CB 1.643 24 residues pruned to eliminate duplicates Z: 12 30.541 2.274 0.962 0.792 0.909 0.909 CB 1.757 12 residues pruned to eliminate duplicates Z: 41 44.577 2.292 0.769 0.639 0.950 0.650 CB 1.607 41 residues pruned to eliminate duplicates Z: 20 34.324 2.273 0.521 0.900 0.947 0.842 CB 1.717 20 residues pruned to eliminate duplicates Z: 14 30.493 2.150 0.561 0.928 1.000 0.846 C 1.765 14 residues pruned to eliminate duplicates Z: 23 44.486 2.286 0.772 0.882 0.955 0.727 CB 1.774 28 residues pruned to eliminate duplicates Z: 22 45.911 2.175 0.876 0.894 1.000 0.810 CB 1.761 22 residues pruned to eliminate duplicates Z: 43 41.149 2.231 0.677 0.636 0.952 0.690 CB 1.569 43 residues pruned to eliminate duplicates Z: 12 25.957 2.158 0.870 0.864 0.909 0.727 CB 1.564 12 residues pruned to eliminate duplicates Z: 23 42.124 2.418 0.748 0.697 0.909 0.773 CA 1.953 13 residues pruned to eliminate duplicates Z: 31 30.818 2.242 0.814 0.383 0.933 0.600 CB 1.678 32 residues pruned to eliminate duplicates Z: 24 38.156 2.202 0.512 0.871 1.000 0.783 CB 1.743 24 residues pruned to eliminate duplicates Z: 21 48.243 2.254 1.138 0.880 0.950 0.750 CB 1.708 21 residues pruned to eliminate duplicates Z: 13 26.385 2.235 0.324 0.923 1.000 0.917 CA 1.808 13 residues pruned to eliminate duplicates Z: 21 46.781 2.286 0.889 0.911 1.000 0.900 CB 1.717 21 residues pruned to eliminate duplicates Z: 16 23.034 2.152 0.887 0.591 0.800 0.667 CA 1.678 16 residues pruned to eliminate duplicates Z: 13 29.410 2.266 0.530 0.912 1.000 1.000 C 1.735 13 residues pruned to eliminate duplicates Z: 37 26.586 2.245 0.747 0.441 0.833 0.472 CB 1.440 37 residues pruned to eliminate duplicates Z: 30 51.914 2.316 1.048 0.678 0.966 0.828 CB 1.787 23 residues pruned to eliminate duplicates Z: 24 33.392 2.169 0.352 0.882 1.000 0.913 CB 1.719 24 residues pruned to eliminate duplicates Z: 24 35.867 2.227 0.464 0.859 0.957 0.783 CB 1.765 24 residues pruned to eliminate duplicates Z: 12 22.060 2.222 0.323 0.887 0.909 0.909 CB 1.795 12 residues pruned to eliminate duplicates Z: 42 44.979 2.247 0.806 0.633 0.951 0.707 CB 1.606 36 residues pruned to eliminate duplicates Z: 12 24.843 2.177 0.427 0.929 1.000 0.909 CB 1.687 12 residues pruned to eliminate duplicates Z: 12 35.193 2.270 0.970 0.823 1.000 0.909 CA 1.793 11 residues pruned to eliminate duplicates Z: 11 26.100 2.372 0.656 0.641 1.000 1.000 CA 1.841 12 residues pruned to eliminate duplicates Z: 12 22.872 2.188 1.287 0.528 0.909 0.727 CB 1.475 12 residues pruned to eliminate duplicates Z: 11 27.656 2.261 0.555 0.908 1.000 0.900 CB 1.767 11 residues pruned to eliminate duplicates Z: 12 24.997 2.149 0.450 0.916 1.000 0.909 CB 1.708 12 residues pruned to eliminate duplicates Z: 12 32.871 2.291 0.949 0.720 1.000 1.000 CA 1.819 12 residues pruned to eliminate duplicates Z: 12 26.249 2.160 0.598 0.922 1.000 0.727 CB 1.613 15 residues pruned to eliminate duplicates Z: 11 39.263 2.429 1.035 0.825 1.000 1.000 CA 1.896 11 residues pruned to eliminate duplicates Z: 17 34.959 2.320 0.566 0.885 0.938 0.875 CB 1.853 17 residues pruned to eliminate duplicates Z: 24 36.684 2.207 0.507 0.876 0.957 0.783 CB 1.747 24 residues pruned to eliminate duplicates Z: 24 52.589 2.228 1.035 0.883 1.000 0.739 CB 1.749 24 residues pruned to eliminate duplicates Z: 23 18.331 2.072 0.642 0.365 0.909 0.455 CB 1.461 23 residues pruned to eliminate duplicates Z: 6 5.149 1.661 0.781 0.538 0.600 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 22 46.699 2.114 1.029 0.882 1.000 0.810 CB 1.719 28 residues pruned to eliminate duplicates Z: 13 19.841 2.089 1.120 0.470 0.833 0.583 CB 1.600 13 residues pruned to eliminate duplicates Z: 6 14.170 2.421 0.131 0.827 1.000 0.200 CA 1.744 6 residues pruned to eliminate duplicates Z: 7 11.296 2.396 0.209 0.741 0.833 0.667 CA 1.540 7 residues pruned to eliminate duplicates Z: 13 26.041 2.228 0.360 0.925 1.000 0.917 CA 1.741 13 residues pruned to eliminate duplicates Z: 21 49.505 2.279 1.127 0.895 0.950 0.750 CB 1.724 21 residues pruned to eliminate duplicates Z: 6 13.927 2.297 0.091 0.855 1.000 0.600 CA 1.833 6 residues pruned to eliminate duplicates Z: 22 46.649 2.200 1.100 0.885 0.952 0.619 CB 1.670 22 residues pruned to eliminate duplicates Z: 11 35.607 2.410 0.840 0.816 1.000 1.000 CA 1.929 11 residues pruned to eliminate duplicates Z: 24 26.520 2.111 0.392 0.844 0.913 0.783 CB 1.533 24 residues pruned to eliminate duplicates Z: 13 35.582 2.237 1.011 0.910 0.917 0.917 C 1.767 13 residues pruned to eliminate duplicates Z: 22 40.740 2.244 0.684 0.899 1.000 0.667 CB 1.682 22 residues pruned to eliminate duplicates Z: 14 29.429 2.221 0.955 0.945 1.000 0.923 CB 1.301 15 residues pruned to eliminate duplicates Z: 14 17.651 2.099 1.259 0.420 0.846 0.538 CB 1.326 14 residues pruned to eliminate duplicates Z: 25 45.839 2.167 0.907 0.874 0.958 0.833 CB 1.720 25 residues pruned to eliminate duplicates Z: 45 58.567 2.308 1.014 0.709 0.977 0.750 CB 1.607 44 residues pruned to eliminate duplicates Z: 14 17.192 2.130 0.159 0.813 0.923 0.769 CB 1.593 14 residues pruned to eliminate duplicates Z: 31 29.480 2.236 0.797 0.366 0.900 0.600 CB 1.719 31 residues pruned to eliminate duplicates Z: 21 18.965 2.078 0.716 0.287 0.950 0.650 CB 1.589 21 residues pruned to eliminate duplicates Z: 24 51.708 2.236 0.975 0.905 1.000 0.565 CB 1.738 24 residues pruned to eliminate duplicates Z: 12 16.088 2.093 0.247 0.851 0.909 0.727 CB 1.512 12 residues pruned to eliminate duplicates Z: 24 16.561 2.109 0.833 0.301 0.783 0.478 CB 1.424 24 residues pruned to eliminate duplicates Z: 42 40.358 2.222 0.729 0.614 0.927 0.707 CB 1.588 42 residues pruned to eliminate duplicates Z: 31 30.522 2.282 0.716 0.348 0.967 0.633 CB 1.736 31 residues pruned to eliminate duplicates Z: 13 25.566 2.185 0.792 0.718 0.917 0.750 CA 1.688 12 residues pruned to eliminate duplicates Z: 14 27.619 2.274 0.622 0.912 1.000 0.923 CB 1.471 15 residues pruned to eliminate duplicates Z: 12 24.692 2.109 0.649 0.901 1.000 1.000 CB 1.528 12 residues pruned to eliminate duplicates Z: 16 17.422 2.236 0.439 0.470 0.867 0.667 CA 1.663 16 residues pruned to eliminate duplicates Z: 12 17.060 2.145 0.210 0.886 0.909 0.818 CB 1.573 12 residues pruned to eliminate duplicates Z: 44 57.982 2.328 1.045 0.695 0.953 0.767 CB 1.631 43 residues pruned to eliminate duplicates Z: 12 28.250 2.276 0.978 0.694 0.909 0.909 CA 1.743 13 residues pruned to eliminate duplicates Z: 41 48.615 2.292 0.828 0.643 1.000 0.650 CB 1.605 41 residues pruned to eliminate duplicates Z: 8 8.908 2.002 0.745 0.592 0.714 0.571 CB 1.235 8 residues pruned to eliminate duplicates Z: 21 59.552 2.377 1.070 0.913 1.000 0.550 CB 1.916 23 residues pruned to eliminate duplicates Z: 13 20.592 2.085 0.688 0.522 1.000 0.583 CB 1.653 12 residues pruned to eliminate duplicates Z: 14 27.231 2.259 0.706 0.924 1.000 1.000 CB 1.375 14 residues pruned to eliminate duplicates Z: 42 45.352 2.247 0.763 0.618 0.976 0.756 CB 1.640 42 residues pruned to eliminate duplicates Z: 21 51.789 2.394 0.932 0.877 0.950 0.500 CB 1.913 21 residues pruned to eliminate duplicates Z: 11 17.189 2.071 0.163 0.923 1.000 1.000 CB 1.586 11 residues pruned to eliminate duplicates Z: 8 10.161 2.223 -0.181 0.882 0.857 0.857 CB 1.781 8 residues pruned to eliminate duplicates Z: 12 24.436 2.119 0.512 0.857 1.000 0.636 CA 1.695 12 residues pruned to eliminate duplicates Z: 14 27.557 2.131 0.448 0.913 1.000 0.923 CA 1.753 14 residues pruned to eliminate duplicates Z: 20 23.507 2.208 0.830 0.289 0.947 0.684 CA 1.785 20 residues pruned to eliminate duplicates Z: 21 49.607 2.242 1.013 0.905 1.000 0.500 CB 1.749 21 residues pruned to eliminate duplicates Z: 15 25.904 2.086 0.951 0.508 1.000 0.714 CB 1.688 15 residues pruned to eliminate duplicates Z: 12 34.736 2.288 0.875 0.834 1.000 1.000 CA 1.830 12 residues pruned to eliminate duplicates Z: 44 54.461 2.320 1.051 0.668 0.930 0.767 CB 1.607 44 residues pruned to eliminate duplicates Z: 6 13.554 2.414 0.138 0.802 1.000 0.400 CA 1.694 6 residues pruned to eliminate duplicates Z: 15 35.118 2.304 0.998 0.884 1.000 1.000 CB 1.473 16 residues pruned to eliminate duplicates Z: 20 30.740 2.250 0.215 0.951 1.000 1.000 CB 1.778 19 residues pruned to eliminate duplicates Z: 21 50.661 2.544 0.797 0.743 1.000 0.850 CA 1.993 21 residues pruned to eliminate duplicates Z: 11 38.057 2.444 0.900 0.843 1.000 1.000 CA 1.930 11 residues pruned to eliminate duplicates Z: 10 40.798 2.501 1.058 0.858 1.000 1.000 CB 1.945 10 residues pruned to eliminate duplicates Z: 11 21.746 2.256 1.105 0.440 0.900 0.600 CB 1.712 11 residues pruned to eliminate duplicates Z: 12 35.712 2.298 1.052 0.811 1.000 0.909 CA 1.743 12 residues pruned to eliminate duplicates Z: 13 20.858 2.092 1.207 0.516 0.833 0.750 CB 1.540 13 residues pruned to eliminate duplicates Z: 31 26.918 2.227 0.824 0.362 0.867 0.567 CB 1.619 31 residues pruned to eliminate duplicates Z: 17 18.094 2.172 0.796 0.413 0.938 0.500 CB 1.354 17 residues pruned to eliminate duplicates Z: 22 57.441 2.311 1.144 0.901 0.952 0.667 CB 1.895 22 residues pruned to eliminate duplicates Z: 13 25.119 2.240 1.011 0.444 1.000 0.667 CB 1.705 13 residues pruned to eliminate duplicates Z: 7 7.609 1.891 0.422 0.419 0.833 0.667 CB 1.508 7 residues pruned to eliminate duplicates Z: 11 9.514 1.869 1.021 0.472 0.900 0.600 CB 0.911 11 residues pruned to eliminate duplicates Z: 19 18.247 2.235 0.497 0.377 0.889 0.611 CA 1.649 19 residues pruned to eliminate duplicates Z: 23 15.519 1.970 0.669 0.310 0.864 0.545 CB 1.438 23 residues pruned to eliminate duplicates Z: 26 21.997 1.969 0.609 0.449 0.920 0.640 CB 1.590 26 residues pruned to eliminate duplicates Z: 28 51.475 2.394 1.042 0.683 0.963 0.741 CB 1.779 28 residues pruned to eliminate duplicates Z: 15 37.129 2.197 1.221 0.945 1.000 0.929 CB 1.407 15 residues pruned to eliminate duplicates Z: 12 25.972 2.250 0.813 0.758 0.909 0.818 CA 1.680 12 residues pruned to eliminate duplicates Z: 6 11.561 1.947 1.074 0.608 0.800 0.800 CB 1.445 6 residues pruned to eliminate duplicates Z: 27 31.699 2.199 1.036 0.651 0.923 0.769 CB 1.307 27 residues pruned to eliminate duplicates Z: 28 37.947 2.311 0.622 0.652 0.926 0.704 CB 1.827 28 residues pruned to eliminate duplicates Z: 11 3.936 1.555 0.045 0.321 0.900 0.500 CB 1.037 11 residues pruned to eliminate duplicates Z: 37 53.083 2.319 0.975 0.732 0.944 0.722 CB 1.660 37 residues pruned to eliminate duplicates Z: 6 5.674 1.628 0.125 0.493 1.000 0.600 O 1.396 6 residues pruned to eliminate duplicates Z: 12 24.702 2.033 0.820 0.926 1.000 0.909 CB 1.412 12 residues pruned to eliminate duplicates Z: 20 51.847 2.343 1.100 0.916 0.947 0.737 CB 1.802 20 residues pruned to eliminate duplicates Z: 23 18.499 2.090 0.781 0.558 0.864 0.682 CB 1.160 23 residues pruned to eliminate duplicates Z: 12 48.484 2.419 1.251 0.944 1.000 0.909 C 1.859 12 residues pruned to eliminate duplicates Z: 11 31.265 2.434 0.720 0.735 1.000 0.900 CB 1.911 11 residues pruned to eliminate duplicates Z: 10 21.590 2.288 0.837 0.811 1.000 1.000 CB 1.306 10 residues pruned to eliminate duplicates Z: 23 38.538 2.320 0.826 0.675 0.955 0.773 CB 1.730 23 residues pruned to eliminate duplicates Z: 20 31.904 2.353 0.826 0.581 1.000 0.737 CB 1.576 20 residues pruned to eliminate duplicates Z: 11 23.688 2.197 0.550 0.856 1.000 0.900 CB 1.623 11 residues pruned to eliminate duplicates Z: 18 22.446 2.151 0.883 0.545 0.882 0.647 CB 1.458 18 residues pruned to eliminate duplicates Z: 15 17.871 2.108 0.643 0.394 0.929 0.714 CA 1.661 15 residues pruned to eliminate duplicates Z: 29 48.244 2.336 0.937 0.673 0.964 0.679 CB 1.782 29 residues pruned to eliminate duplicates Z: 12 34.611 2.264 0.865 0.856 1.000 1.000 CA 1.823 12 residues pruned to eliminate duplicates Z: 13 29.398 2.193 0.595 0.895 1.000 0.917 CA 1.739 13 residues pruned to eliminate duplicates Z: 8 12.744 1.925 0.772 0.631 0.857 0.571 CB 1.456 8 residues pruned to eliminate duplicates Z: 42 34.304 2.212 0.817 0.410 0.902 0.683 CB 1.624 42 residues pruned to eliminate duplicates Z: 10 15.593 1.899 0.940 0.547 0.889 0.667 CA 1.515 10 residues pruned to eliminate duplicates Z: 13 16.862 2.075 0.662 0.499 0.833 0.833 CA 1.696 13 residues pruned to eliminate duplicates Z: 27 29.806 2.201 0.882 0.634 0.885 0.692 CB 1.407 27 residues pruned to eliminate duplicates Z: 8 14.997 1.880 1.150 0.720 0.857 0.857 CB 1.342 8 residues pruned to eliminate duplicates Z: 27 48.614 2.458 0.853 0.684 0.923 0.808 CA 1.916 27 residues pruned to eliminate duplicates Z: 34 24.251 2.150 0.821 0.318 0.818 0.576 CB 1.611 34 residues pruned to eliminate duplicates Z: 15 12.027 1.984 0.206 0.557 0.857 0.643 CA 1.484 15 residues pruned to eliminate duplicates Z: 12 15.072 2.007 0.814 0.501 0.727 0.636 CA 1.714 12 residues pruned to eliminate duplicates Z: 6 12.063 2.249 0.374 0.692 1.000 1.000 CB 1.465 6 residues pruned to eliminate duplicates Z: 17 15.206 1.997 0.553 0.501 0.812 0.688 CB 1.506 17 residues pruned to eliminate duplicates Z: 7 7.827 1.781 0.504 0.491 1.000 0.667 CB 1.204 Z: 21 26.668 2.040 1.001 0.401 1.000 0.500 CA 1.620 21 residues pruned to eliminate duplicates Z: 11 13.136 1.997 0.489 0.591 1.000 0.500 CB 1.281 8 residues pruned to eliminate duplicates Z: 28 41.313 2.213 0.943 0.650 0.963 0.704 CB 1.669 28 residues pruned to eliminate duplicates Z: 15 28.017 2.199 0.734 0.925 1.000 0.857 CB 1.378 15 residues pruned to eliminate duplicates Z: 7 2.116 1.263 0.508 0.395 0.667 0.500 CB 0.761 6 residues pruned to eliminate duplicates Z: 14 19.367 2.069 0.627 0.915 1.000 0.846 CB 1.127 14 residues pruned to eliminate duplicates Z: 11 28.066 2.215 0.854 0.834 1.000 1.000 CA 1.621 11 residues pruned to eliminate duplicates Z: 9 6.656 1.577 0.520 0.377 1.000 0.625 C 1.120 9 residues pruned to eliminate duplicates Z: 9 11.597 1.925 0.535 0.718 0.875 0.875 CA 1.301 9 residues pruned to eliminate duplicates Z: 13 26.826 2.306 0.688 0.941 1.000 1.000 CB 1.380 13 residues pruned to eliminate duplicates Z: 12 13.407 1.813 0.404 0.812 0.909 0.727 N 1.332 12 residues pruned to eliminate duplicates Z: 29 41.171 2.346 1.009 0.593 0.964 0.786 CB 1.566 29 residues pruned to eliminate duplicates Z: 15 29.152 2.180 0.963 0.918 0.929 0.857 CB 1.383 15 residues pruned to eliminate duplicates Z: 38 58.313 2.321 1.159 0.696 0.946 0.757 CB 1.691 38 residues pruned to eliminate duplicates Z: 12 27.612 2.296 0.477 0.926 1.000 0.727 C 1.721 12 residues pruned to eliminate duplicates Z: 23 34.508 2.351 0.859 0.625 0.909 0.545 CB 1.645 23 residues pruned to eliminate duplicates Z: 31 52.491 2.319 1.088 0.695 0.967 0.767 CB 1.713 31 residues pruned to eliminate duplicates Z: 39 22.625 2.050 0.841 0.369 0.921 0.553 CB 1.215 39 residues pruned to eliminate duplicates Z: 7 2.551 1.386 0.422 0.134 0.833 0.500 N 1.000 Z: 9 22.276 2.065 0.913 0.778 1.000 0.875 CA 1.560 9 residues pruned to eliminate duplicates Z: 12 28.984 2.114 0.989 0.813 1.000 0.909 CA 1.583 12 residues pruned to eliminate duplicates Z: 11 18.323 1.803 0.794 0.782 1.000 0.900 CA 1.397 11 residues pruned to eliminate duplicates Z: 14 17.643 1.973 0.371 0.763 1.000 0.846 CB 1.432 15 residues pruned to eliminate duplicates Z: 6 7.913 1.725 0.585 0.758 0.800 0.800 CA 1.286 Z: 12 9.737 1.841 0.528 0.500 0.818 0.727 CA 1.275 12 residues pruned to eliminate duplicates Z: 12 30.890 2.117 0.861 0.931 1.000 0.636 CB 1.652 12 residues pruned to eliminate duplicates Z: 21 22.147 2.054 0.997 0.587 0.850 0.700 CB 1.306 21 residues pruned to eliminate duplicates Z: 13 14.256 1.848 0.352 0.811 0.917 0.583 CB 1.370 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 29.871 2.254 0.819 0.810 1.000 0.867 CB 1.437 16 residues pruned to eliminate duplicates Z: 18 22.312 2.101 0.985 0.704 0.882 0.706 CB 1.221 18 residues pruned to eliminate duplicates Z: 44 55.054 2.356 0.991 0.690 0.930 0.744 CB 1.616 44 residues pruned to eliminate duplicates Z: 16 27.719 2.290 1.034 0.739 0.933 0.867 CB 1.329 16 residues pruned to eliminate duplicates Z: 16 32.572 2.255 1.055 0.793 1.000 0.867 CB 1.403 16 residues pruned to eliminate duplicates Z: 17 23.577 2.188 0.953 0.746 0.875 0.875 CB 1.265 17 residues pruned to eliminate duplicates Z: 44 55.888 2.332 1.113 0.659 0.930 0.814 CB 1.604 45 residues pruned to eliminate duplicates Z: 15 34.841 2.181 1.141 0.932 1.000 0.857 CB 1.393 15 residues pruned to eliminate duplicates Z: 15 37.292 2.344 1.191 0.797 1.000 0.857 CB 1.496 15 residues pruned to eliminate duplicates Z: 17 24.484 2.196 1.047 0.699 0.875 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 16 28.198 2.275 1.055 0.757 0.933 0.933 CB 1.328 16 residues pruned to eliminate duplicates Z: 43 51.034 2.361 0.907 0.632 0.929 0.738 CB 1.665 43 residues pruned to eliminate duplicates Z: 16 27.665 2.266 1.045 0.749 0.933 0.867 CB 1.322 16 residues pruned to eliminate duplicates Z: 44 57.052 2.330 1.061 0.680 0.953 0.767 CB 1.610 44 residues pruned to eliminate duplicates Z: 44 52.532 2.323 0.969 0.663 0.930 0.767 CB 1.619 44 residues pruned to eliminate duplicates Z: 23 37.407 2.269 0.867 0.630 1.000 0.727 CA 1.667 23 residues pruned to eliminate duplicates Z: 40 49.078 2.271 0.908 0.676 0.974 0.795 CB 1.583 40 residues pruned to eliminate duplicates Z: 28 52.754 2.421 0.959 0.715 0.963 0.741 CB 1.830 28 residues pruned to eliminate duplicates Z: 29 51.854 2.402 1.051 0.691 0.929 0.750 CB 1.798 28 residues pruned to eliminate duplicates Z: 6 2.913 1.514 0.396 0.316 0.800 0.400 CB 0.944 6 residues pruned to eliminate duplicates Z: 44 52.317 2.311 0.986 0.688 0.930 0.767 CB 1.573 44 residues pruned to eliminate duplicates Z: 23 47.705 2.438 0.998 0.628 1.000 0.727 CA 1.852 23 residues pruned to eliminate duplicates Z: 25 31.898 2.231 0.835 0.556 0.875 0.667 CB 1.722 25 residues pruned to eliminate duplicates Z: 27 55.478 2.495 1.182 0.645 0.923 0.692 CB 1.891 27 residues pruned to eliminate duplicates Z: 44 53.646 2.327 0.986 0.657 0.930 0.744 CB 1.644 44 residues pruned to eliminate duplicates Z: 43 61.617 2.372 1.150 0.689 0.952 0.738 CB 1.646 43 residues pruned to eliminate duplicates Z: 28 55.098 2.423 1.205 0.618 0.926 0.778 CB 1.918 28 residues pruned to eliminate duplicates Z: 28 53.227 2.425 1.109 0.632 0.926 0.667 CA 1.911 28 residues pruned to eliminate duplicates Z: 45 59.393 2.335 1.106 0.697 0.955 0.727 CB 1.594 45 residues pruned to eliminate duplicates Z: 44 61.793 2.352 1.184 0.692 0.930 0.767 CB 1.655 45 residues pruned to eliminate duplicates Z: 13 43.082 2.259 1.145 0.944 1.000 0.917 C 1.778 13 residues pruned to eliminate duplicates Z: 29 54.893 2.395 1.128 0.687 0.929 0.643 CB 1.846 28 residues pruned to eliminate duplicates Z: 14 32.706 2.099 1.198 0.853 0.923 0.769 C 1.574 14 residues pruned to eliminate duplicates Z: 44 63.926 2.361 1.224 0.697 0.953 0.814 CB 1.627 43 residues pruned to eliminate duplicates Z: 13 37.775 2.409 0.939 0.831 0.917 0.833 CA 1.914 13 residues pruned to eliminate duplicates Z: 31 55.459 2.519 1.087 0.603 0.933 0.700 CB 1.870 31 residues pruned to eliminate duplicates Z: 60 63.687 2.365 0.973 0.638 0.932 0.780 CB 1.675 63 residues pruned to eliminate duplicates Z: 6 13.329 1.835 1.868 0.368 1.000 0.600 C 1.305 6 residues pruned to eliminate duplicates Z: 49 55.940 2.333 1.040 0.623 0.917 0.750 CB 1.648 49 residues pruned to eliminate duplicates Z: 42 53.196 2.344 1.075 0.549 0.927 0.707 CB 1.757 42 residues pruned to eliminate duplicates Z: 49 54.109 2.358 1.009 0.601 0.917 0.729 CB 1.634 49 residues pruned to eliminate duplicates Z: 11 16.422 2.292 1.127 0.338 0.900 0.600 CB 1.412 11 residues pruned to eliminate duplicates Z: 19 25.008 2.302 0.786 0.535 0.889 0.722 CB 1.558 19 residues pruned to eliminate duplicates Z: 6 8.409 1.984 0.950 0.455 0.800 0.400 CA 1.273 6 residues pruned to eliminate duplicates Z: 14 28.792 2.088 0.790 0.783 1.000 0.923 CA 1.664 14 residues pruned to eliminate duplicates Z: 12 36.637 2.285 0.977 0.842 1.000 0.909 CA 1.822 12 residues pruned to eliminate duplicates Z: 6 6.065 1.433 0.767 0.488 1.000 1.000 CA 1.084 6 residues pruned to eliminate duplicates Z: 12 34.211 2.347 1.114 0.765 0.909 0.909 CB 1.808 12 residues pruned to eliminate duplicates Z: 11 45.522 2.492 1.228 0.851 1.000 1.000 CA 1.919 11 residues pruned to eliminate duplicates Z: 11 34.627 2.467 0.811 0.767 1.000 0.800 CA 1.934 11 residues pruned to eliminate duplicates Z: 6 2.626 1.423 0.232 0.487 1.000 1.000 CB 0.679 6 residues pruned to eliminate duplicates Z: 41 46.463 2.310 0.832 0.621 0.925 0.675 CB 1.674 41 residues pruned to eliminate duplicates Z: 43 42.865 2.230 0.814 0.604 0.929 0.643 CB 1.595 43 residues pruned to eliminate duplicates Z: 42 48.939 2.243 0.925 0.617 0.976 0.732 CB 1.624 35 residues pruned to eliminate duplicates Z: 8 4.826 1.636 0.266 0.357 0.857 0.571 CA 1.199 8 residues pruned to eliminate duplicates Z: 42 45.042 2.245 0.870 0.615 0.927 0.610 CB 1.622 42 residues pruned to eliminate duplicates Z: 42 45.031 2.258 0.815 0.635 0.951 0.683 CB 1.589 42 residues pruned to eliminate duplicates Z: 35 50.210 2.317 0.897 0.729 0.971 0.706 CB 1.643 35 residues pruned to eliminate duplicates Z: 40 52.099 2.344 0.839 0.657 1.000 0.692 CB 1.674 41 residues pruned to eliminate duplicates Z: 23 43.235 2.279 0.712 0.892 1.000 0.682 CB 1.697 23 residues pruned to eliminate duplicates Z: 41 49.243 2.310 0.851 0.648 0.975 0.775 CB 1.627 42 residues pruned to eliminate duplicates Z: 23 40.100 2.333 0.580 0.870 0.909 0.773 CB 1.863 23 residues pruned to eliminate duplicates Z: 38 45.053 2.278 0.872 0.619 0.946 0.649 CB 1.641 38 residues pruned to eliminate duplicates Z: 37 44.234 2.292 0.796 0.597 0.972 0.722 CB 1.679 37 residues pruned to eliminate duplicates Z: 42 49.416 2.219 0.948 0.629 1.000 0.756 CB 1.581 41 residues pruned to eliminate duplicates Z: 24 39.776 2.239 0.594 0.903 0.957 0.739 CB 1.732 24 residues pruned to eliminate duplicates Z: 38 44.662 2.255 0.839 0.631 0.946 0.730 CB 1.655 38 residues pruned to eliminate duplicates Z: 41 49.747 2.307 0.922 0.638 0.950 0.675 CB 1.641 41 residues pruned to eliminate duplicates Z: 39 47.792 2.321 0.815 0.708 0.947 0.658 CB 1.608 39 residues pruned to eliminate duplicates Z: 40 38.575 2.142 0.808 0.653 0.897 0.564 CB 1.542 40 residues pruned to eliminate duplicates Z: 43 49.595 2.249 0.953 0.634 0.952 0.714 CB 1.613 43 residues pruned to eliminate duplicates Z: 41 51.179 2.312 0.969 0.641 0.950 0.625 CB 1.641 41 residues pruned to eliminate duplicates Z: 42 50.882 2.264 1.044 0.628 0.927 0.659 CB 1.643 42 residues pruned to eliminate duplicates Z: 42 51.309 2.257 1.025 0.630 0.951 0.610 CB 1.631 42 residues pruned to eliminate duplicates Z: 41 52.145 2.282 1.025 0.635 0.950 0.650 CB 1.654 41 residues pruned to eliminate duplicates Z: 42 49.549 2.228 1.019 0.618 0.976 0.561 CB 1.578 42 residues pruned to eliminate duplicates Z: 35 53.988 2.317 1.070 0.745 0.941 0.559 CB 1.647 35 residues pruned to eliminate duplicates Z: 42 55.062 2.265 1.106 0.620 0.976 0.683 CB 1.651 42 residues pruned to eliminate duplicates Z: 41 55.808 2.315 1.113 0.641 0.950 0.725 CB 1.664 41 residues pruned to eliminate duplicates Z: 23 52.077 2.370 1.127 0.863 0.909 0.818 CB 1.777 23 residues pruned to eliminate duplicates Z: 37 53.300 2.318 1.070 0.636 0.972 0.583 CB 1.676 37 residues pruned to eliminate duplicates Z: 6 4.104 1.887 0.195 0.385 1.000 1.000 CB 0.920 6 residues pruned to eliminate duplicates Z: 11 6.545 1.795 0.705 0.144 0.900 0.400 CB 1.168 11 residues pruned to eliminate duplicates Z: 43 52.450 2.197 1.090 0.613 1.000 0.500 CB 1.584 43 residues pruned to eliminate duplicates Z: 39 45.955 2.225 0.985 0.620 0.947 0.553 CB 1.591 39 residues pruned to eliminate duplicates Z: 24 18.686 2.077 0.380 0.494 0.957 0.565 CB 1.430 24 residues pruned to eliminate duplicates Z: 36 26.100 2.146 0.476 0.530 0.943 0.571 CB 1.435 36 residues pruned to eliminate duplicates Z: 27 28.518 2.177 0.625 0.607 0.923 0.692 CB 1.547 27 residues pruned to eliminate duplicates Z: 11 31.582 2.374 0.620 0.914 1.000 1.000 CB 1.837 11 residues pruned to eliminate duplicates Z: 34 26.984 2.144 0.616 0.566 0.848 0.636 CB 1.498 34 residues pruned to eliminate duplicates Z: 38 38.492 2.178 0.804 0.600 0.946 0.757 CB 1.547 38 residues pruned to eliminate duplicates Z: 26 25.989 2.173 0.613 0.594 0.920 0.720 CB 1.473 26 residues pruned to eliminate duplicates Z: 34 36.101 2.242 0.847 0.577 0.909 0.606 CB 1.550 34 residues pruned to eliminate duplicates Z: 22 20.964 2.198 0.509 0.534 0.905 0.667 CB 1.475 22 residues pruned to eliminate duplicates Z: 34 37.574 2.254 0.855 0.598 0.939 0.697 CB 1.517 34 residues pruned to eliminate duplicates Z: 16 24.363 2.320 0.758 0.644 0.867 0.667 CB 1.555 16 residues pruned to eliminate duplicates Z: 28 29.240 2.221 0.670 0.548 0.963 0.741 CB 1.503 28 residues pruned to eliminate duplicates Z: 46 40.091 2.240 0.803 0.561 0.956 0.644 CB 1.460 46 residues pruned to eliminate duplicates Z: 32 30.204 2.288 0.755 0.501 0.871 0.452 CB 1.549 32 residues pruned to eliminate duplicates Z: 13 11.128 2.046 0.683 0.549 0.750 0.500 CB 1.186 13 residues pruned to eliminate duplicates Z: 23 24.694 2.142 0.952 0.543 0.909 0.591 CB 1.328 23 residues pruned to eliminate duplicates Z: 34 37.622 2.269 0.966 0.618 0.939 0.788 CB 1.397 34 residues pruned to eliminate duplicates Z: 26 26.472 2.130 0.789 0.645 0.960 0.720 CB 1.264 26 residues pruned to eliminate duplicates Z: 36 31.643 2.160 0.896 0.591 0.943 0.714 CB 1.270 36 residues pruned to eliminate duplicates Z: 35 30.150 2.206 0.687 0.590 0.941 0.676 CB 1.355 35 residues pruned to eliminate duplicates Z: 34 36.568 2.270 0.809 0.600 0.970 0.636 CB 1.453 34 residues pruned to eliminate duplicates Z: 24 20.218 2.077 0.901 0.496 0.870 0.565 CB 1.233 24 residues pruned to eliminate duplicates Z: 13 13.420 1.969 0.650 0.395 0.833 0.750 CA 1.600 13 residues pruned to eliminate duplicates Z: 34 28.967 2.153 0.935 0.443 0.879 0.636 CB 1.461 34 residues pruned to eliminate duplicates Z: 35 36.052 2.236 0.942 0.566 0.912 0.676 CB 1.465 35 residues pruned to eliminate duplicates Z: 35 36.951 2.194 0.966 0.598 0.971 0.706 CB 1.378 35 residues pruned to eliminate duplicates Z: 48 31.402 2.005 0.994 0.442 0.936 0.574 CB 1.300 48 residues pruned to eliminate duplicates Z: 38 39.428 2.160 0.905 0.596 0.973 0.730 CB 1.478 38 residues pruned to eliminate duplicates Z: 13 25.069 2.149 1.296 0.529 0.917 0.750 CB 1.555 13 residues pruned to eliminate duplicates Z: 44 42.827 2.335 0.837 0.576 0.907 0.674 CB 1.560 44 residues pruned to eliminate duplicates Z: 34 35.424 2.315 0.880 0.605 0.909 0.606 CB 1.410 34 residues pruned to eliminate duplicates Z: 25 25.599 2.242 0.740 0.435 0.917 0.458 CB 1.562 25 residues pruned to eliminate duplicates Z: 62 44.498 2.279 0.752 0.554 0.885 0.607 CB 1.530 127 residues pruned to eliminate duplicates Z: 9 13.762 2.379 0.348 0.634 0.875 0.625 CA 1.530 Z: 9 8.643 2.052 0.284 0.576 0.875 0.250 CA 1.232 9 residues pruned to eliminate duplicates Z: 32 30.939 2.310 0.873 0.497 0.871 0.516 CB 1.479 9 residues pruned to eliminate duplicates Z: 7 16.868 2.392 0.535 0.770 1.000 0.667 CA 1.477 9 residues pruned to eliminate duplicates Z: 8 7.494 2.131 0.184 0.691 0.714 0.429 CA 1.320 8 residues pruned to eliminate duplicates Z: 31 31.500 2.290 0.808 0.358 0.933 0.633 CB 1.735 9 residues pruned to eliminate duplicates Z: 8 13.974 2.239 0.346 0.614 1.000 0.571 CB 1.573 8 residues pruned to eliminate duplicates Z: 18 13.114 2.235 0.276 0.409 0.765 0.412 CA 1.605 18 residues pruned to eliminate duplicates Z: 23 29.192 2.283 0.809 0.452 0.955 0.591 CB 1.658 23 residues pruned to eliminate duplicates Z: 43 37.376 2.257 0.970 0.391 0.881 0.524 CB 1.652 43 residues pruned to eliminate duplicates Z: 32 33.674 2.216 0.842 0.405 0.968 0.581 CB 1.692 32 residues pruned to eliminate duplicates Z: 6 5.552 1.921 0.897 0.107 0.800 0.200 CB 1.402 6 residues pruned to eliminate duplicates Z: 21 18.026 2.124 0.810 0.291 0.850 0.600 CB 1.559 21 residues pruned to eliminate duplicates Z: 32 32.522 2.224 0.875 0.397 0.935 0.548 CB 1.670 31 residues pruned to eliminate duplicates Z: 7 2.518 1.498 -0.128 0.397 1.000 0.500 CA 0.877 7 residues pruned to eliminate duplicates Z: 21 23.137 2.121 0.860 0.350 0.950 0.650 CB 1.623 21 residues pruned to eliminate duplicates Z: 21 21.854 2.171 0.774 0.332 0.950 0.600 CB 1.604 21 residues pruned to eliminate duplicates Z: 21 21.122 2.203 0.832 0.306 0.900 0.600 CB 1.615 21 residues pruned to eliminate duplicates Z: 33 27.254 2.218 0.679 0.369 0.938 0.562 CB 1.588 33 residues pruned to eliminate duplicates Z: 15 24.154 2.214 1.010 0.386 0.929 0.500 CA 1.763 15 residues pruned to eliminate duplicates Z: 34 26.793 2.227 0.766 0.352 0.848 0.576 CB 1.641 34 residues pruned to eliminate duplicates Z: 59 39.377 2.204 0.796 0.446 0.897 0.586 CB 1.540 51 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 41 B: 60 C: 61 CC for partial structure against native data = 43.70 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.412, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.471, Connect. = 0.800 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.830 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.834 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.836 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.838 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1403 peaks > 0.5 sigma used to seed fragment search Space for about 206 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 31.691 2.253 0.987 0.657 1.000 0.700 CB 1.368 B: 13 36.083 2.275 0.738 0.942 1.000 1.000 CA 1.828 C: 42 46.061 2.278 0.771 0.627 0.976 0.756 CB 1.621 D: 45 46.722 2.359 0.914 0.575 0.864 0.659 CB 1.680 13 residues pruned to eliminate duplicates E: 11 29.457 2.397 0.498 0.931 1.000 0.800 CB 1.813 14 residues pruned to eliminate duplicates F: 13 26.156 2.304 0.631 0.935 1.000 1.000 CB 1.400 G: 42 50.442 2.268 0.891 0.642 1.000 0.634 CB 1.608 42 residues pruned to eliminate duplicates H: 22 21.697 2.169 0.664 0.351 0.952 0.524 CB 1.619 I: 11 37.536 2.494 0.665 0.918 1.000 1.000 CB 2.015 11 residues pruned to eliminate duplicates J: 11 27.655 2.296 0.530 0.915 1.000 0.800 CB 1.759 11 residues pruned to eliminate duplicates K: 11 38.431 2.462 0.905 0.806 1.000 1.000 CA 1.983 11 residues pruned to eliminate duplicates L: 13 31.084 2.198 0.673 0.887 1.000 0.750 C 1.760 13 residues pruned to eliminate duplicates M: 13 42.043 2.259 1.008 0.929 1.000 1.000 C 1.872 13 residues pruned to eliminate duplicates N: 15 29.826 2.228 0.759 0.931 1.000 0.929 CB 1.422 13 residues pruned to eliminate duplicates O: 13 35.159 2.239 0.879 0.922 1.000 0.917 C 1.696 13 residues pruned to eliminate duplicates P: 12 21.110 2.193 1.162 0.503 0.909 0.636 CA 1.472 Q: 11 37.795 2.453 0.950 0.796 1.000 1.000 CA 1.928 11 residues pruned to eliminate duplicates R: 13 44.490 2.234 1.481 0.938 0.917 0.750 CA 1.758 13 residues pruned to eliminate duplicates S: 15 25.613 2.223 0.660 0.928 0.929 0.786 CB 1.399 15 residues pruned to eliminate duplicates T: 13 43.023 2.258 1.054 0.929 1.000 0.833 C 1.874 13 residues pruned to eliminate duplicates U: 12 36.015 2.426 0.710 0.923 1.000 1.000 C 1.840 12 residues pruned to eliminate duplicates V: 24 42.313 2.223 0.673 0.912 0.957 0.826 CB 1.756 24 residues pruned to eliminate duplicates W: 11 42.010 2.404 1.120 0.858 1.000 1.000 CA 1.919 11 residues pruned to eliminate duplicates X: 29 38.841 2.347 0.995 0.566 0.857 0.607 CB 1.717 29 residues pruned to eliminate duplicates Y: 33 28.655 2.200 0.730 0.391 0.875 0.656 CB 1.706 23 residues pruned to eliminate duplicates Z: 23 42.456 2.299 0.606 0.905 0.955 0.727 CB 1.828 23 residues pruned to eliminate duplicates Z: 24 37.210 2.220 0.586 0.866 0.957 0.652 CB 1.686 24 residues pruned to eliminate duplicates Z: 24 40.980 2.208 0.702 0.874 0.957 0.913 CB 1.730 24 residues pruned to eliminate duplicates Z: 11 21.423 2.115 0.568 0.912 0.900 0.800 CB 1.608 11 residues pruned to eliminate duplicates Z: 11 39.666 2.428 1.062 0.827 1.000 1.000 CA 1.887 11 residues pruned to eliminate duplicates Z: 11 22.763 2.266 1.265 0.569 0.800 0.600 CB 1.640 11 residues pruned to eliminate duplicates Z: 20 37.542 2.231 0.677 0.921 1.000 0.789 CB 1.620 20 residues pruned to eliminate duplicates Z: 24 49.816 2.232 0.895 0.903 1.000 0.783 CB 1.751 24 residues pruned to eliminate duplicates Z: 24 37.128 2.306 0.848 0.625 0.913 0.696 CB 1.769 24 residues pruned to eliminate duplicates Z: 23 40.990 2.287 0.654 0.902 0.955 0.773 CB 1.726 23 residues pruned to eliminate duplicates Z: 11 40.519 2.416 1.036 0.839 1.000 1.000 CB 1.945 11 residues pruned to eliminate duplicates Z: 12 47.978 2.325 1.415 0.939 1.000 0.545 C 1.790 12 residues pruned to eliminate duplicates Z: 22 49.060 2.175 0.990 0.924 1.000 0.810 CB 1.737 28 residues pruned to eliminate duplicates Z: 21 37.499 2.245 0.578 0.895 1.000 0.750 CB 1.697 21 residues pruned to eliminate duplicates Z: 21 49.794 2.266 0.999 0.925 1.000 0.800 CB 1.724 21 residues pruned to eliminate duplicates Z: 42 41.987 2.247 0.800 0.618 0.927 0.610 CB 1.564 42 residues pruned to eliminate duplicates Z: 24 34.625 2.181 0.418 0.886 1.000 0.870 CB 1.685 24 residues pruned to eliminate duplicates Z: 24 36.221 2.185 0.399 0.925 1.000 0.826 CB 1.734 24 residues pruned to eliminate duplicates Z: 21 45.203 2.252 0.864 0.927 1.000 0.850 CB 1.687 21 residues pruned to eliminate duplicates Z: 13 31.844 2.248 0.579 0.930 1.000 1.000 CA 1.811 13 residues pruned to eliminate duplicates Z: 12 23.830 2.188 0.498 0.917 0.909 0.909 CB 1.702 12 residues pruned to eliminate duplicates Z: 21 36.192 2.216 0.537 0.912 1.000 0.800 CB 1.683 21 residues pruned to eliminate duplicates Z: 21 28.005 2.206 0.848 0.612 0.950 0.600 CB 1.454 21 residues pruned to eliminate duplicates Z: 24 38.111 2.209 0.558 0.888 0.957 0.870 CB 1.739 24 residues pruned to eliminate duplicates Z: 12 31.255 2.212 0.851 0.778 1.000 0.818 CA 1.800 12 residues pruned to eliminate duplicates Z: 23 33.842 2.260 0.439 0.856 0.955 0.864 CB 1.714 23 residues pruned to eliminate duplicates Z: 11 31.398 2.202 1.460 0.647 0.900 0.700 CB 1.776 12 residues pruned to eliminate duplicates Z: 12 29.802 2.330 0.835 0.679 1.000 0.909 CB 1.784 12 residues pruned to eliminate duplicates Z: 23 32.303 2.237 0.371 0.885 0.955 0.818 CB 1.699 23 residues pruned to eliminate duplicates Z: 20 29.659 2.242 0.860 0.605 0.895 0.632 CB 1.650 18 residues pruned to eliminate duplicates Z: 20 32.015 2.206 0.391 0.928 1.000 0.895 CB 1.676 20 residues pruned to eliminate duplicates Z: 12 28.481 2.164 0.800 0.930 1.000 0.818 CB 1.543 14 residues pruned to eliminate duplicates Z: 15 29.299 2.126 1.001 0.903 1.000 0.929 CB 1.312 15 residues pruned to eliminate duplicates Z: 13 18.623 2.039 0.241 0.904 1.000 0.917 CB 1.512 13 residues pruned to eliminate duplicates Z: 12 24.941 2.256 0.727 0.687 0.909 0.818 CA 1.789 12 residues pruned to eliminate duplicates Z: 23 51.117 2.286 1.116 0.901 0.955 0.636 CB 1.685 23 residues pruned to eliminate duplicates Z: 23 35.958 2.271 0.405 0.891 0.955 0.818 CB 1.809 24 residues pruned to eliminate duplicates Z: 8 11.567 1.945 0.137 0.768 1.000 0.857 CA 1.560 8 residues pruned to eliminate duplicates Z: 13 36.525 2.225 0.835 0.917 1.000 1.000 CA 1.822 13 residues pruned to eliminate duplicates Z: 13 35.177 2.206 0.948 0.920 1.000 0.917 C 1.664 13 residues pruned to eliminate duplicates Z: 23 57.567 2.299 1.008 0.924 1.000 0.636 CB 1.867 23 residues pruned to eliminate duplicates Z: 23 43.359 2.265 0.779 0.922 0.955 0.818 CB 1.691 23 residues pruned to eliminate duplicates Z: 15 32.340 2.247 0.893 0.931 1.000 0.929 CB 1.420 15 residues pruned to eliminate duplicates Z: 7 11.109 2.350 0.287 0.774 0.833 0.667 CA 1.413 7 residues pruned to eliminate duplicates Z: 6 12.954 2.330 0.151 0.828 1.000 0.400 CA 1.625 6 residues pruned to eliminate duplicates Z: 23 32.913 2.213 0.297 0.906 1.000 0.909 CB 1.739 23 residues pruned to eliminate duplicates Z: 12 17.662 2.094 1.334 0.493 0.909 0.545 CB 1.207 12 residues pruned to eliminate duplicates Z: 11 24.234 2.359 0.342 0.918 1.000 0.800 CB 1.708 11 residues pruned to eliminate duplicates Z: 13 21.599 2.042 0.503 0.919 1.000 0.917 CB 1.431 13 residues pruned to eliminate duplicates Z: 11 23.068 2.238 0.390 0.907 1.000 0.800 CB 1.666 11 residues pruned to eliminate duplicates Z: 25 42.126 2.159 0.990 0.838 0.875 0.750 CB 1.710 25 residues pruned to eliminate duplicates Z: 34 27.547 2.112 0.739 0.403 0.879 0.545 CA 1.645 33 residues pruned to eliminate duplicates Z: 39 50.179 2.295 0.857 0.716 0.947 0.816 CB 1.658 39 residues pruned to eliminate duplicates Z: 43 50.646 2.252 1.067 0.657 0.929 0.738 CB 1.562 43 residues pruned to eliminate duplicates Z: 24 49.510 2.202 0.963 0.894 1.000 0.739 CB 1.712 24 residues pruned to eliminate duplicates Z: 12 25.031 2.164 0.501 0.919 1.000 0.909 CB 1.637 12 residues pruned to eliminate duplicates Z: 11 19.313 2.325 0.149 0.882 1.000 1.000 CB 1.654 11 residues pruned to eliminate duplicates Z: 12 13.437 2.256 0.498 0.498 0.818 0.818 CB 1.468 12 residues pruned to eliminate duplicates Z: 21 41.944 2.240 0.905 0.877 0.950 0.600 CB 1.681 21 residues pruned to eliminate duplicates Z: 15 29.999 2.222 0.829 0.928 1.000 0.857 CB 1.382 15 residues pruned to eliminate duplicates Z: 37 41.946 2.313 0.740 0.646 0.917 0.722 CB 1.653 37 residues pruned to eliminate duplicates Z: 12 28.056 2.339 0.413 0.899 1.000 0.909 CB 1.829 12 residues pruned to eliminate duplicates Z: 23 50.130 2.281 1.040 0.880 0.955 0.636 CB 1.743 23 residues pruned to eliminate duplicates Z: 44 50.370 2.330 0.913 0.699 0.930 0.791 CB 1.545 44 residues pruned to eliminate duplicates Z: 9 7.135 1.864 0.657 0.306 0.625 0.375 CB 1.622 9 residues pruned to eliminate duplicates Z: 13 33.542 2.164 0.810 0.911 1.000 0.833 CA 1.752 13 residues pruned to eliminate duplicates Z: 12 11.640 2.009 1.050 0.323 0.818 0.455 CB 1.265 12 residues pruned to eliminate duplicates Z: 15 30.855 2.210 0.998 0.932 0.929 0.929 CB 1.404 15 residues pruned to eliminate duplicates Z: 43 42.870 2.242 0.831 0.603 0.905 0.595 CB 1.615 43 residues pruned to eliminate duplicates Z: 11 36.641 2.398 0.865 0.844 1.000 1.000 CA 1.928 11 residues pruned to eliminate duplicates Z: 12 24.089 2.198 0.909 0.505 1.000 0.727 CB 1.722 12 residues pruned to eliminate duplicates Z: 24 45.619 2.226 0.843 0.904 0.957 0.652 CB 1.726 24 residues pruned to eliminate duplicates Z: 11 41.694 2.462 1.027 0.833 1.000 1.000 CA 1.983 11 residues pruned to eliminate duplicates Z: 30 47.933 2.335 1.032 0.678 0.931 0.724 CB 1.711 30 residues pruned to eliminate duplicates Z: 21 32.786 2.184 0.356 0.941 1.000 0.950 CB 1.717 21 residues pruned to eliminate duplicates Z: 6 19.293 2.193 0.866 0.839 1.000 1.000 CB 1.574 6 residues pruned to eliminate duplicates Z: 18 22.967 2.189 0.970 0.718 0.882 0.647 CB 1.202 16 residues pruned to eliminate duplicates Z: 13 25.976 2.143 0.726 0.907 1.000 1.000 CB 1.441 13 residues pruned to eliminate duplicates Z: 14 26.943 2.092 0.455 0.922 1.000 0.923 CA 1.728 14 residues pruned to eliminate duplicates Z: 28 53.616 2.330 1.108 0.689 0.963 0.704 CB 1.834 28 residues pruned to eliminate duplicates Z: 16 31.207 2.222 1.153 0.822 0.933 0.867 CB 1.365 17 residues pruned to eliminate duplicates Z: 15 21.408 2.191 0.403 0.901 0.929 0.857 CB 1.431 15 residues pruned to eliminate duplicates Z: 11 36.143 2.474 0.835 0.780 1.000 1.000 CA 1.967 11 residues pruned to eliminate duplicates Z: 11 21.471 2.133 0.320 0.928 1.000 1.000 CA 1.687 11 residues pruned to eliminate duplicates Z: 23 29.606 2.055 0.478 0.845 0.955 0.773 CB 1.619 23 residues pruned to eliminate duplicates Z: 10 30.249 2.277 0.873 0.863 1.000 1.000 CA 1.734 10 residues pruned to eliminate duplicates Z: 12 18.636 2.297 0.776 0.469 0.909 0.545 CB 1.563 12 residues pruned to eliminate duplicates Z: 19 58.871 2.437 1.088 0.930 1.000 0.778 CB 1.908 19 residues pruned to eliminate duplicates Z: 11 17.682 2.142 1.156 0.570 0.900 0.700 CB 1.258 11 residues pruned to eliminate duplicates Z: 34 30.339 2.159 0.763 0.584 0.970 0.788 CB 1.321 31 residues pruned to eliminate duplicates Z: 17 20.742 1.944 0.864 0.445 0.938 0.562 C 1.615 17 residues pruned to eliminate duplicates Z: 13 36.868 2.276 0.782 0.931 1.000 1.000 C 1.834 13 residues pruned to eliminate duplicates Z: 12 31.895 2.183 0.826 0.907 1.000 0.727 CA 1.715 12 residues pruned to eliminate duplicates Z: 11 27.705 2.241 1.243 0.663 0.900 0.700 CB 1.665 11 residues pruned to eliminate duplicates Z: 6 15.493 2.457 0.214 0.851 1.000 0.400 CA 1.719 6 residues pruned to eliminate duplicates Z: 36 26.856 2.131 0.821 0.537 0.829 0.571 CB 1.361 36 residues pruned to eliminate duplicates Z: 11 31.402 2.283 0.881 0.863 1.000 0.900 CA 1.697 11 residues pruned to eliminate duplicates Z: 14 22.052 2.136 0.810 0.474 1.000 0.769 CB 1.624 14 residues pruned to eliminate duplicates Z: 30 24.994 2.214 0.830 0.444 0.862 0.586 CB 1.407 31 residues pruned to eliminate duplicates Z: 35 37.058 2.276 0.859 0.562 0.882 0.676 CB 1.603 35 residues pruned to eliminate duplicates Z: 12 20.127 2.009 1.208 0.630 0.909 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 6 3.939 1.952 0.616 0.176 0.600 0.200 CB 1.377 6 residues pruned to eliminate duplicates Z: 10 16.367 2.015 0.921 0.612 0.889 0.667 CB 1.426 10 residues pruned to eliminate duplicates Z: 16 34.794 2.245 1.052 0.873 1.000 0.933 CB 1.420 15 residues pruned to eliminate duplicates Z: 13 17.073 1.937 0.391 0.852 1.000 0.667 CB 1.352 13 residues pruned to eliminate duplicates Z: 20 27.254 2.306 0.657 0.684 0.947 0.684 CB 1.459 20 residues pruned to eliminate duplicates Z: 20 23.876 2.188 0.663 0.635 0.895 0.684 CB 1.483 20 residues pruned to eliminate duplicates Z: 13 39.716 2.217 1.144 0.945 1.000 1.000 C 1.670 13 residues pruned to eliminate duplicates Z: 8 4.212 1.583 0.478 0.329 0.714 0.571 C 1.150 8 residues pruned to eliminate duplicates Z: 27 34.424 2.204 0.951 0.640 0.962 0.846 CB 1.433 28 residues pruned to eliminate duplicates Z: 23 40.197 2.311 1.013 0.625 0.909 0.636 CB 1.802 23 residues pruned to eliminate duplicates Z: 33 43.063 2.291 0.837 0.678 0.906 0.656 CB 1.695 26 residues pruned to eliminate duplicates Z: 15 25.497 2.089 0.897 0.517 1.000 0.643 CB 1.690 15 residues pruned to eliminate duplicates Z: 15 33.689 2.192 1.072 0.932 1.000 0.929 CB 1.384 15 residues pruned to eliminate duplicates Z: 12 10.945 2.122 0.303 0.429 0.909 0.545 CB 1.414 12 residues pruned to eliminate duplicates Z: 14 20.952 1.996 0.875 0.528 0.923 0.462 CB 1.636 14 residues pruned to eliminate duplicates Z: 43 32.132 2.097 0.787 0.408 0.905 0.667 CB 1.611 76 residues pruned to eliminate duplicates Z: 12 28.845 2.255 0.709 0.782 1.000 0.909 CA 1.759 12 residues pruned to eliminate duplicates Z: 16 16.212 2.019 0.746 0.338 0.933 0.600 CB 1.519 16 residues pruned to eliminate duplicates Z: 13 40.733 2.194 1.198 0.945 1.000 0.583 C 1.687 13 residues pruned to eliminate duplicates Z: 9 16.135 2.167 0.469 0.648 1.000 0.875 CA 1.561 9 residues pruned to eliminate duplicates Z: 43 44.136 2.230 0.797 0.624 0.929 0.738 CB 1.628 43 residues pruned to eliminate duplicates Z: 12 23.435 2.284 0.766 0.705 0.909 0.909 CB 1.599 12 residues pruned to eliminate duplicates Z: 16 16.001 2.068 0.727 0.316 0.933 0.600 CB 1.519 16 residues pruned to eliminate duplicates Z: 19 26.287 2.158 0.740 0.583 0.944 0.833 CB 1.613 19 residues pruned to eliminate duplicates Z: 22 20.423 2.015 0.880 0.342 0.952 0.667 CB 1.468 21 residues pruned to eliminate duplicates Z: 21 28.085 2.226 0.938 0.532 0.850 0.600 CB 1.660 21 residues pruned to eliminate duplicates Z: 33 27.431 2.204 0.722 0.391 0.906 0.469 CB 1.583 33 residues pruned to eliminate duplicates Z: 15 29.091 2.219 0.753 0.928 1.000 0.929 CB 1.399 Z: 11 16.775 2.103 0.886 0.552 0.900 0.600 CB 1.413 11 residues pruned to eliminate duplicates Z: 27 46.277 2.315 1.039 0.677 1.000 0.692 CB 1.633 27 residues pruned to eliminate duplicates Z: 12 17.217 1.915 0.707 0.663 0.909 0.818 CA 1.502 12 residues pruned to eliminate duplicates Z: 44 40.688 2.181 0.715 0.633 0.953 0.698 CB 1.536 44 residues pruned to eliminate duplicates Z: 9 5.759 1.660 0.988 0.406 0.750 0.500 CB 0.908 9 residues pruned to eliminate duplicates Z: 6 4.191 1.568 0.668 0.473 0.800 0.400 CA 0.921 6 residues pruned to eliminate duplicates Z: 9 7.533 1.929 0.858 0.701 0.750 0.625 CB 0.825 9 residues pruned to eliminate duplicates Z: 9 7.425 1.891 0.510 0.481 0.750 0.625 CA 1.250 9 residues pruned to eliminate duplicates Z: 9 24.360 2.220 0.981 0.775 1.000 0.875 CA 1.536 9 residues pruned to eliminate duplicates Z: 24 37.730 2.290 0.904 0.644 1.000 0.609 CB 1.578 25 residues pruned to eliminate duplicates Z: 15 29.742 2.228 0.701 0.942 1.000 0.929 CB 1.455 15 residues pruned to eliminate duplicates Z: 13 24.750 2.114 0.490 0.893 1.000 0.917 CA 1.629 13 residues pruned to eliminate duplicates Z: 28 34.570 2.336 0.777 0.593 0.963 0.630 CB 1.522 28 residues pruned to eliminate duplicates Z: 10 6.189 1.939 0.324 0.077 0.889 0.556 C 1.567 10 residues pruned to eliminate duplicates Z: 11 15.722 2.043 0.370 0.812 0.900 0.800 CB 1.505 11 residues pruned to eliminate duplicates Z: 6 5.275 2.077 0.325 0.690 0.600 0.600 CA 1.200 6 residues pruned to eliminate duplicates Z: 10 11.170 2.008 0.290 0.586 1.000 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 22 55.007 2.428 1.137 0.710 1.000 0.762 CA 1.913 22 residues pruned to eliminate duplicates Z: 11 9.160 1.683 0.384 0.532 1.000 0.800 CA 1.204 11 residues pruned to eliminate duplicates Z: 12 11.575 2.028 0.061 0.629 0.909 0.636 CB 1.581 12 residues pruned to eliminate duplicates Z: 13 21.653 2.172 0.441 0.740 1.000 0.833 CB 1.612 13 residues pruned to eliminate duplicates Z: 11 38.030 2.339 1.020 0.931 1.000 0.800 CB 1.778 11 residues pruned to eliminate duplicates Z: 30 50.361 2.376 0.954 0.716 0.966 0.690 CB 1.716 30 residues pruned to eliminate duplicates Z: 8 7.410 1.798 0.457 0.302 1.000 0.571 C 1.334 8 residues pruned to eliminate duplicates Z: 22 20.361 2.140 0.743 0.343 0.905 0.667 CB 1.562 22 residues pruned to eliminate duplicates Z: 15 22.497 2.184 0.397 0.898 1.000 0.857 CB 1.410 15 residues pruned to eliminate duplicates Z: 12 21.885 2.232 0.647 0.847 1.000 0.909 CB 1.332 12 residues pruned to eliminate duplicates Z: 7 9.779 1.833 0.689 0.391 1.000 0.667 CB 1.447 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.696 1.702 0.991 0.467 1.000 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 45 43.194 2.182 0.825 0.611 0.977 0.636 CB 1.506 43 residues pruned to eliminate duplicates Z: 7 5.684 1.740 0.446 0.326 1.000 0.500 CA 1.116 7 residues pruned to eliminate duplicates Z: 42 44.494 2.270 0.838 0.632 0.927 0.707 CB 1.588 42 residues pruned to eliminate duplicates Z: 41 43.698 2.291 0.749 0.601 0.975 0.625 CB 1.606 41 residues pruned to eliminate duplicates Z: 45 42.682 2.196 0.871 0.606 0.955 0.705 CB 1.483 45 residues pruned to eliminate duplicates Z: 34 50.046 2.326 0.859 0.751 0.939 0.697 CB 1.714 34 residues pruned to eliminate duplicates Z: 38 42.889 2.277 0.771 0.627 0.946 0.730 CB 1.639 38 residues pruned to eliminate duplicates Z: 44 46.461 2.210 0.902 0.631 0.953 0.628 CB 1.563 44 residues pruned to eliminate duplicates Z: 41 43.244 2.224 0.835 0.608 0.975 0.750 CB 1.550 41 residues pruned to eliminate duplicates Z: 44 44.058 2.230 0.870 0.616 0.930 0.698 CB 1.551 44 residues pruned to eliminate duplicates Z: 43 47.270 2.233 0.891 0.608 0.976 0.714 CB 1.598 43 residues pruned to eliminate duplicates Z: 41 47.986 2.263 0.860 0.617 1.000 0.675 CB 1.613 41 residues pruned to eliminate duplicates Z: 41 53.735 2.317 0.939 0.651 1.000 0.700 CB 1.643 41 residues pruned to eliminate duplicates Z: 24 49.117 2.229 0.867 0.886 1.000 0.783 CB 1.775 24 residues pruned to eliminate duplicates Z: 45 45.310 2.191 1.010 0.615 0.932 0.636 CB 1.493 45 residues pruned to eliminate duplicates Z: 42 49.012 2.285 0.940 0.624 0.951 0.683 CB 1.614 44 residues pruned to eliminate duplicates Z: 23 52.559 2.280 1.012 0.910 1.000 0.727 CB 1.733 23 residues pruned to eliminate duplicates Z: 43 47.644 2.240 0.935 0.629 0.952 0.548 CB 1.577 43 residues pruned to eliminate duplicates Z: 45 43.785 2.190 0.925 0.609 0.932 0.636 CB 1.515 45 residues pruned to eliminate duplicates Z: 44 45.906 2.229 0.877 0.621 0.953 0.744 CB 1.566 44 residues pruned to eliminate duplicates Z: 42 50.093 2.272 0.959 0.632 0.976 0.561 CB 1.592 43 residues pruned to eliminate duplicates Z: 24 53.771 2.232 1.073 0.911 1.000 0.609 CB 1.717 24 residues pruned to eliminate duplicates Z: 44 44.177 2.160 0.975 0.606 0.907 0.628 CB 1.575 44 residues pruned to eliminate duplicates Z: 41 51.965 2.316 1.022 0.636 0.950 0.675 CB 1.626 41 residues pruned to eliminate duplicates Z: 21 52.553 2.279 1.112 0.898 1.000 0.550 CB 1.746 21 residues pruned to eliminate duplicates Z: 43 51.923 2.241 0.975 0.633 1.000 0.619 CB 1.597 41 residues pruned to eliminate duplicates Z: 28 49.603 2.245 1.001 0.803 0.963 0.593 CB 1.693 28 residues pruned to eliminate duplicates Z: 44 51.625 2.209 1.002 0.637 1.000 0.651 CB 1.567 44 residues pruned to eliminate duplicates Z: 7 8.369 1.925 0.458 0.345 1.000 0.833 CB 1.440 7 residues pruned to eliminate duplicates Z: 43 52.472 2.247 1.048 0.636 0.976 0.595 CB 1.587 43 residues pruned to eliminate duplicates Z: 6 3.018 1.688 0.531 0.299 0.600 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 17 26.071 2.237 0.905 0.751 0.938 0.812 CB 1.304 17 residues pruned to eliminate duplicates Z: 15 33.046 2.223 0.964 0.941 1.000 0.929 CB 1.404 16 residues pruned to eliminate duplicates Z: 15 32.917 2.219 0.988 0.929 1.000 0.929 CB 1.396 15 residues pruned to eliminate duplicates Z: 15 29.163 2.231 0.693 0.929 1.000 0.929 CB 1.444 15 residues pruned to eliminate duplicates Z: 15 28.948 2.210 0.835 0.933 0.929 0.929 CB 1.434 15 residues pruned to eliminate duplicates Z: 44 57.875 2.358 1.059 0.675 0.953 0.767 CB 1.622 59 residues pruned to eliminate duplicates Z: 17 26.845 2.235 0.985 0.754 0.938 0.812 CB 1.287 Z: 15 31.078 2.225 1.013 0.910 0.929 0.857 CB 1.416 17 residues pruned to eliminate duplicates Z: 15 32.121 2.228 0.858 0.918 1.000 0.857 CB 1.463 15 residues pruned to eliminate duplicates Z: 17 25.546 2.190 0.975 0.752 0.938 0.812 CB 1.258 17 residues pruned to eliminate duplicates Z: 16 33.530 2.261 1.086 0.799 1.000 0.867 CB 1.414 15 residues pruned to eliminate duplicates Z: 16 28.767 2.082 0.992 0.920 1.000 0.867 CB 1.262 16 residues pruned to eliminate duplicates Z: 45 57.250 2.338 1.008 0.688 0.955 0.795 CB 1.621 61 residues pruned to eliminate duplicates Z: 22 19.020 1.963 0.905 0.579 0.905 0.619 CB 1.137 6 1.974 1.619 0.397 0.309 0.800 0.400 CA 0.603 ? Z: 6 3.856 1.448 0.670 0.419 1.000 0.800 N 0.776 Z: 6 5.497 1.637 0.912 0.304 1.000 0.600 CA 0.977 6 residues pruned to eliminate duplicates Z: 8 11.510 1.819 0.726 0.424 1.000 0.714 C 1.499 Z: 7 9.336 1.805 0.994 0.426 0.833 0.500 CB 1.372 7 residues pruned to eliminate duplicates Z: 17 38.227 2.202 0.897 0.770 1.000 0.812 CB 1.802 25 residues pruned to eliminate duplicates Z: 45 62.271 2.348 1.187 0.685 0.955 0.795 CB 1.616 105 residues pruned to eliminate duplicates Z: 15 46.166 2.356 1.056 0.830 1.000 0.643 CB 1.915 15 residues pruned to eliminate duplicates Z: 28 55.769 2.436 1.166 0.689 0.926 0.741 CB 1.847 28 residues pruned to eliminate duplicates Z: 45 59.897 2.345 1.106 0.690 0.955 0.727 CB 1.609 45 residues pruned to eliminate duplicates Z: 13 39.353 2.257 1.120 0.911 1.000 0.833 C 1.683 13 residues pruned to eliminate duplicates Z: 60 62.160 2.372 0.955 0.637 0.915 0.780 CB 1.678 60 residues pruned to eliminate duplicates Z: 13 44.122 2.251 1.142 0.931 1.000 0.833 C 1.846 13 residues pruned to eliminate duplicates Z: 44 58.735 2.377 1.033 0.675 0.953 0.744 CB 1.654 44 residues pruned to eliminate duplicates Z: 28 63.145 2.476 1.327 0.660 0.963 0.741 CB 1.888 28 residues pruned to eliminate duplicates Z: 27 54.592 2.509 1.204 0.646 0.923 0.692 CB 1.831 27 residues pruned to eliminate duplicates Z: 44 59.302 2.362 1.119 0.678 0.930 0.767 CB 1.650 44 residues pruned to eliminate duplicates Z: 28 53.384 2.456 1.109 0.610 0.926 0.741 CB 1.930 28 residues pruned to eliminate duplicates Z: 43 59.028 2.307 1.166 0.703 0.952 0.714 CB 1.590 43 residues pruned to eliminate duplicates Z: 43 56.697 2.459 1.015 0.602 0.881 0.690 CB 1.819 43 residues pruned to eliminate duplicates Z: 33 48.590 2.388 1.060 0.562 0.938 0.688 CB 1.753 33 residues pruned to eliminate duplicates Z: 48 59.738 2.394 1.087 0.623 0.936 0.723 CB 1.658 48 residues pruned to eliminate duplicates Z: 31 51.813 2.511 1.021 0.586 0.933 0.633 CB 1.839 31 residues pruned to eliminate duplicates Z: 12 14.607 2.332 1.108 0.337 0.727 0.545 CB 1.472 12 residues pruned to eliminate duplicates Z: 24 28.395 2.266 0.820 0.477 0.870 0.652 CB 1.690 24 residues pruned to eliminate duplicates Z: 19 25.326 2.235 0.854 0.571 0.889 0.722 CB 1.513 19 residues pruned to eliminate duplicates Z: 43 60.660 2.460 1.031 0.612 0.929 0.690 CB 1.813 43 residues pruned to eliminate duplicates Z: 6 9.442 1.671 0.947 0.379 1.000 0.800 N 1.476 6 residues pruned to eliminate duplicates Z: 11 34.195 2.462 0.736 0.804 1.000 0.900 CA 1.941 11 residues pruned to eliminate duplicates Z: 6 7.918 1.713 0.786 0.452 1.000 0.800 CA 1.216 6 residues pruned to eliminate duplicates Z: 11 38.542 2.481 0.886 0.837 1.000 1.000 CA 1.948 11 residues pruned to eliminate duplicates Z: 15 22.490 2.071 0.517 0.759 1.000 0.857 CB 1.519 Z: 14 19.001 2.003 0.331 0.785 0.923 0.769 CB 1.666 14 residues pruned to eliminate duplicates Z: 22 25.999 2.193 0.651 0.641 0.952 0.667 CB 1.442 15 residues pruned to eliminate duplicates Z: 11 26.049 2.148 0.671 0.913 1.000 0.900 CB 1.624 11 residues pruned to eliminate duplicates Z: 22 21.128 2.131 0.572 0.567 0.905 0.619 CB 1.425 22 residues pruned to eliminate duplicates Z: 27 19.819 1.997 0.536 0.485 0.923 0.654 CB 1.394 27 residues pruned to eliminate duplicates Z: 21 27.775 2.267 0.807 0.639 0.950 0.700 CB 1.401 22 residues pruned to eliminate duplicates Z: 12 25.761 2.161 0.698 0.933 1.000 0.727 CB 1.477 15 residues pruned to eliminate duplicates Z: 11 31.073 2.281 0.675 0.926 1.000 0.600 CB 1.803 11 residues pruned to eliminate duplicates Z: 11 29.364 2.268 0.665 0.911 1.000 0.700 CB 1.743 11 residues pruned to eliminate duplicates Z: 13 25.610 2.075 0.552 0.858 1.000 0.833 CB 1.690 13 residues pruned to eliminate duplicates Z: 23 24.563 2.119 0.702 0.635 0.955 0.682 CB 1.340 23 residues pruned to eliminate duplicates Z: 21 24.770 2.267 0.660 0.653 0.900 0.750 CB 1.418 21 residues pruned to eliminate duplicates Z: 21 35.917 2.312 1.041 0.707 0.950 0.750 CB 1.485 18 residues pruned to eliminate duplicates Z: 7 6.176 1.919 0.396 0.456 0.833 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 8 9.847 2.149 0.522 0.579 0.857 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 8 9.997 1.905 0.470 0.702 1.000 0.714 CB 1.123 8 residues pruned to eliminate duplicates Z: 32 31.766 2.179 0.816 0.559 0.935 0.548 CB 1.455 22 residues pruned to eliminate duplicates Z: 6 2.863 1.552 0.479 0.453 0.800 0.200 CA 0.731 6 residues pruned to eliminate duplicates Z: 29 20.553 2.010 0.772 0.376 0.929 0.500 CB 1.340 29 residues pruned to eliminate duplicates Z: 11 23.736 2.341 1.080 0.561 0.900 0.700 CB 1.614 11 residues pruned to eliminate duplicates Z: 12 20.840 2.185 1.179 0.596 0.818 0.636 CB 1.473 12 residues pruned to eliminate duplicates Z: 26 29.214 2.119 1.104 0.464 0.920 0.520 CB 1.478 13 residues pruned to eliminate duplicates Z: 6 6.922 1.744 1.031 0.345 0.800 0.600 CA 1.293 6 residues pruned to eliminate duplicates Z: 11 24.618 2.268 1.340 0.545 0.900 0.700 CB 1.560 11 residues pruned to eliminate duplicates Z: 47 32.951 2.100 0.783 0.474 0.935 0.522 CB 1.425 48 residues pruned to eliminate duplicates Z: 11 11.308 1.966 0.539 0.549 0.800 0.700 CB 1.408 Z: 9 6.124 2.112 0.066 0.608 0.875 0.250 CA 0.993 9 residues pruned to eliminate duplicates Z: 22 25.152 2.321 0.769 0.456 0.857 0.571 CA 1.631 22 residues pruned to eliminate duplicates Z: 31 28.221 2.273 0.578 0.478 0.867 0.567 CB 1.695 31 residues pruned to eliminate duplicates Z: 33 28.524 2.209 0.656 0.478 0.844 0.562 CB 1.669 33 residues pruned to eliminate duplicates Z: 7 14.966 2.399 0.320 0.753 1.000 0.667 CA 1.540 8 residues pruned to eliminate duplicates Z: 7 21.247 2.522 0.592 0.709 1.000 0.667 CA 1.786 10 residues pruned to eliminate duplicates Z: 9 16.285 2.316 0.413 0.530 1.000 0.375 CA 1.708 7 residues pruned to eliminate duplicates Z: 6 4.746 1.619 0.586 0.344 0.800 0.400 C 1.225 Z: 6 4.307 1.386 0.432 0.438 1.000 0.600 CB 1.035 5 residues pruned to eliminate duplicates Z: 6 2.344 1.553 -0.112 0.366 0.800 0.600 CB 1.097 2 residues pruned to eliminate duplicates Z: 6 4.612 1.524 0.262 0.451 1.000 0.600 C 1.127 5 residues pruned to eliminate duplicates Z: 6 7.035 2.164 0.758 0.178 0.800 0.400 CA 1.524 18 residues pruned to eliminate duplicates Z: 22 23.945 2.190 0.863 0.327 0.952 0.571 CB 1.626 22 residues pruned to eliminate duplicates Z: 34 27.528 2.171 0.815 0.363 0.848 0.545 CB 1.661 43 residues pruned to eliminate duplicates Z: 22 21.385 2.070 0.832 0.319 0.952 0.667 CB 1.578 22 residues pruned to eliminate duplicates Z: 30 24.863 2.073 0.905 0.337 0.931 0.483 CB 1.501 30 residues pruned to eliminate duplicates Z: 33 31.433 2.213 0.752 0.377 0.969 0.438 CB 1.686 32 residues pruned to eliminate duplicates Z: 6 6.735 1.834 0.508 0.410 0.800 0.400 CB 1.495 6 residues pruned to eliminate duplicates Z: 64 58.761 2.280 1.080 0.522 0.952 0.714 CB 1.603 64 residues pruned to eliminate duplicates Z: 42 35.210 2.253 0.768 0.410 0.902 0.659 CB 1.681 42 residues pruned to eliminate duplicates Z: 23 23.728 2.043 0.913 0.359 0.955 0.636 CB 1.579 23 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 43 B: 60 C: 44 CC for partial structure against native data = 39.24 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.418, Connect. = 0.769 for dens.mod. cycle 1 = 0.305, Contrast = 0.478, Connect. = 0.794 for dens.mod. cycle 2 = 0.306, Contrast = 0.614, Connect. = 0.835 for dens.mod. cycle 3 = 0.305, Contrast = 0.615, Connect. = 0.837 for dens.mod. cycle 4 = 0.306, Contrast = 0.636, Connect. = 0.841 for dens.mod. cycle 5 = 0.306, Contrast = 0.641, Connect. = 0.843 for dens.mod. cycle 6 = 0.306, Contrast = 0.651, Connect. = 0.844 for dens.mod. cycle 7 = 0.306, Contrast = 0.656, Connect. = 0.845 for dens.mod. cycle 8 = 0.306, Contrast = 0.662, Connect. = 0.846 for dens.mod. cycle 9 = 0.306, Contrast = 0.666, Connect. = 0.847 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.24 - 2.58 - 2.25 - 2.05 - 1.90 - 1.79 - 1.70 - 1.63 - 1.56 - 1.51 0.665 0.710 0.747 0.764 0.724 0.709 0.713 0.706 0.688 0.656 0.843 0.871 0.902 0.913 0.868 0.850 0.846 0.834 0.807 0.769 N 2778 2765 2821 2747 2849 2722 2791 2603 3060 2444 Estimated mean FOM = 0.709 Pseudo-free CC = 71.64 % Best trace (cycle 2 with CC 43.86%) was saved as ./2pc1-1.5-parrot-hancs/2pc1-1.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 2.2 - FFTs and peak-searches 21.1 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1054.2 - Tripeptide search 2183.3 - Chain tracing 0.0 - NCS analysis 5.7 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:51:05 Total time: 3267.32 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 54.72 Used memory is bytes: 17387952