null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:25:47 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: ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.ins Phases from ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.phi Native data from ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.hkl Listing output to ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.lst Phases output to ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.phs Poly-Ala trace output to ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 20128 Reflections read from file ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.phi 20128 Reflections read from file ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.hkl 20128 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by -0.000397h^2 -0.000516k^2 +0.000773l^2 +0.000181kl -0.000008hl +0.000915hk 511 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 64 x 64 x 73 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|> = 0.681 = 0.300, Contrast = 0.064, Connect. = 0.458 for dens.mod. cycle 1 = 0.300, Contrast = 0.199, Connect. = 0.546 for dens.mod. cycle 2 = 0.300, Contrast = 0.402, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.483, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.538, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.561, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1127 peaks > 0.5 sigma used to seed fragment search Space for about 193 unique residues taking solvent into account 234 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 25.087 2.184 0.612 0.835 0.929 0.929 CB 1.536 B: 14 23.900 2.034 0.618 0.920 1.000 1.000 CB 1.419 14 residues pruned to eliminate duplicates C: 9 24.098 2.107 0.926 0.855 0.875 0.750 CB 1.770 D: 7 10.705 2.067 0.119 0.744 1.000 0.833 CA 1.518 E: 15 20.949 2.149 0.689 0.774 0.929 0.929 CB 1.304 15 residues pruned to eliminate duplicates F: 10 19.754 1.987 0.723 0.784 0.889 0.444 CA 1.685 9 residues pruned to eliminate duplicates G: 8 26.026 2.301 0.651 0.866 1.000 0.857 CB 1.896 9 residues pruned to eliminate duplicates H: 14 26.184 2.034 0.795 0.842 0.923 0.846 CB 1.605 I: 18 40.265 2.295 0.812 0.845 1.000 0.824 CB 1.746 J: 27 39.549 2.210 1.113 0.583 0.962 0.615 CB 1.595 15 residues pruned to eliminate duplicates K: 19 36.264 2.200 0.916 0.848 0.944 0.778 CB 1.592 19 residues pruned to eliminate duplicates L: 8 6.815 1.731 0.453 0.621 0.714 0.429 CA 1.279 8 residues pruned to eliminate duplicates M: 19 35.869 2.136 0.705 0.907 1.000 0.833 CB 1.650 18 residues pruned to eliminate duplicates N: 18 34.499 2.292 0.535 0.849 1.000 0.882 CB 1.763 18 residues pruned to eliminate duplicates O: 8 9.583 1.836 0.109 0.782 1.000 0.714 CA 1.388 8 residues pruned to eliminate duplicates P: 8 30.975 2.382 0.869 0.866 1.000 0.857 CB 1.926 8 residues pruned to eliminate duplicates Q: 13 32.913 2.196 0.722 0.938 1.000 0.917 CA 1.748 14 residues pruned to eliminate duplicates R: 8 10.785 1.908 0.634 0.677 0.857 0.714 CB 1.297 7 residues pruned to eliminate duplicates S: 19 28.228 2.160 0.559 0.868 0.944 0.833 CB 1.530 19 residues pruned to eliminate duplicates T: 13 26.960 2.174 0.510 0.911 1.000 0.917 CB 1.679 13 residues pruned to eliminate duplicates U: 14 26.604 2.058 0.674 0.883 1.000 0.923 CB 1.548 14 residues pruned to eliminate duplicates V: 9 23.605 2.101 0.614 0.895 1.000 0.875 CA 1.764 9 residues pruned to eliminate duplicates W: 20 38.156 2.130 0.878 0.860 1.000 0.684 CB 1.609 20 residues pruned to eliminate duplicates X: 9 27.776 2.117 0.928 0.880 1.000 0.875 CB 1.743 9 residues pruned to eliminate duplicates Y: 14 21.928 2.011 0.427 0.869 1.000 0.923 CB 1.548 13 residues pruned to eliminate duplicates Z: 18 28.206 2.173 0.553 0.876 1.000 0.824 CB 1.473 18 residues pruned to eliminate duplicates Z: 41 40.539 2.227 1.142 0.557 0.875 0.675 CB 1.453 8 residues pruned to eliminate duplicates Z: 65 50.860 2.248 0.817 0.598 0.906 0.656 CB 1.565 56 residues pruned to eliminate duplicates Z: 10 19.290 1.957 0.832 0.857 0.889 0.889 CA 1.487 10 residues pruned to eliminate duplicates Z: 8 27.592 2.367 0.940 0.899 0.857 0.714 CB 1.893 8 residues pruned to eliminate duplicates Z: 15 29.755 2.328 0.605 0.795 1.000 0.786 CB 1.644 15 residues pruned to eliminate duplicates Z: 57 49.955 2.248 0.866 0.607 0.911 0.714 CB 1.579 57 residues pruned to eliminate duplicates Z: 15 18.803 1.936 0.405 0.917 0.929 0.929 CB 1.404 Z: 14 25.171 2.032 0.588 0.878 1.000 0.923 CB 1.570 14 residues pruned to eliminate duplicates Z: 37 29.863 2.172 0.736 0.489 0.917 0.556 CB 1.457 37 residues pruned to eliminate duplicates Z: 17 32.420 2.318 1.366 0.604 0.938 0.812 CB 1.427 16 residues pruned to eliminate duplicates Z: 18 33.149 2.160 0.772 0.842 0.941 0.765 CB 1.662 18 residues pruned to eliminate duplicates Z: 9 16.385 2.096 1.455 0.547 0.750 0.750 CB 1.434 9 residues pruned to eliminate duplicates Z: 15 21.160 1.928 0.578 0.920 0.929 0.786 CB 1.409 15 residues pruned to eliminate duplicates Z: 13 26.537 2.264 0.785 0.871 1.000 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 14 30.998 2.062 0.939 0.883 1.000 0.692 CB 1.554 14 residues pruned to eliminate duplicates Z: 17 33.134 2.288 0.947 0.783 0.938 0.688 CB 1.546 17 residues pruned to eliminate duplicates Z: 66 53.298 2.234 0.924 0.608 0.923 0.677 CB 1.504 66 residues pruned to eliminate duplicates Z: 29 35.211 2.231 0.775 0.604 1.000 0.714 CB 1.522 28 residues pruned to eliminate duplicates Z: 8 11.303 1.889 0.514 0.708 1.000 0.857 CA 1.237 8 residues pruned to eliminate duplicates Z: 39 41.866 2.271 1.104 0.564 0.947 0.526 CB 1.410 40 residues pruned to eliminate duplicates Z: 17 35.278 2.341 0.982 0.763 0.938 0.688 CB 1.605 17 residues pruned to eliminate duplicates Z: 25 23.898 2.026 0.771 0.562 0.958 0.542 CB 1.336 25 residues pruned to eliminate duplicates Z: 18 31.254 2.204 0.595 0.823 1.000 0.824 CB 1.630 18 residues pruned to eliminate duplicates Z: 22 35.672 2.359 0.693 0.706 0.952 0.810 CB 1.697 22 residues pruned to eliminate duplicates Z: 66 50.519 2.228 0.897 0.582 0.923 0.677 CB 1.484 66 residues pruned to eliminate duplicates Z: 9 19.425 2.194 0.441 0.878 1.000 0.875 CB 1.577 9 residues pruned to eliminate duplicates Z: 19 38.871 2.155 0.864 0.896 1.000 0.833 CB 1.633 19 residues pruned to eliminate duplicates Z: 27 36.889 2.256 0.831 0.650 0.923 0.577 CB 1.650 19 residues pruned to eliminate duplicates Z: 63 57.094 2.281 0.902 0.596 0.935 0.661 CB 1.630 63 residues pruned to eliminate duplicates Z: 10 8.288 1.736 0.911 0.369 0.778 0.444 CB 1.232 Z: 8 8.961 1.726 0.370 0.659 1.000 0.714 CA 1.236 8 residues pruned to eliminate duplicates Z: 17 36.782 2.158 1.071 0.888 0.938 0.688 CB 1.581 17 residues pruned to eliminate duplicates Z: 7 12.547 2.023 0.345 0.834 1.000 0.833 CA 1.411 7 residues pruned to eliminate duplicates Z: 16 23.613 1.922 0.682 0.928 1.000 0.800 CB 1.321 15 residues pruned to eliminate duplicates Z: 13 12.766 2.100 0.965 0.323 0.750 0.500 CB 1.447 10 residues pruned to eliminate duplicates Z: 46 30.450 2.099 0.798 0.489 0.911 0.533 CB 1.334 46 residues pruned to eliminate duplicates Z: 34 28.619 2.054 0.934 0.552 0.939 0.606 CB 1.269 34 residues pruned to eliminate duplicates Z: 7 10.694 2.164 0.282 0.722 0.833 0.833 CA 1.545 7 residues pruned to eliminate duplicates Z: 17 25.495 2.250 0.702 0.779 0.938 0.750 CB 1.388 17 residues pruned to eliminate duplicates Z: 79 63.423 2.175 1.050 0.668 0.936 0.692 CB 1.473 80 residues pruned to eliminate duplicates Z: 15 33.245 2.304 0.855 0.852 1.000 0.786 CB 1.537 15 residues pruned to eliminate duplicates Z: 45 45.362 2.244 1.112 0.592 0.932 0.614 CB 1.418 46 residues pruned to eliminate duplicates Z: 19 36.838 2.139 0.798 0.851 1.000 0.778 CB 1.671 19 residues pruned to eliminate duplicates Z: 28 28.858 2.249 0.675 0.621 0.889 0.667 CB 1.479 28 residues pruned to eliminate duplicates Z: 44 46.604 2.237 1.183 0.579 0.930 0.674 CB 1.449 44 residues pruned to eliminate duplicates Z: 19 34.062 2.300 0.976 0.716 0.889 0.556 CB 1.634 19 residues pruned to eliminate duplicates Z: 30 24.452 2.058 0.609 0.586 0.931 0.621 CB 1.357 30 residues pruned to eliminate duplicates Z: 16 26.359 1.924 0.919 0.941 1.000 0.733 CB 1.280 17 residues pruned to eliminate duplicates Z: 20 38.464 2.115 0.897 0.849 1.000 0.737 CB 1.631 20 residues pruned to eliminate duplicates Z: 17 19.877 1.909 0.395 0.918 1.000 0.875 CB 1.316 17 residues pruned to eliminate duplicates Z: 27 34.027 2.271 0.826 0.616 0.846 0.538 CB 1.704 27 residues pruned to eliminate duplicates Z: 14 22.304 2.089 0.709 0.891 1.000 0.769 CB 1.246 14 residues pruned to eliminate duplicates Z: 66 51.077 2.210 0.891 0.558 0.938 0.631 CB 1.527 66 residues pruned to eliminate duplicates Z: 54 44.331 2.184 0.761 0.681 0.887 0.698 CB 1.511 54 residues pruned to eliminate duplicates Z: 33 33.739 2.197 0.840 0.541 0.938 0.625 CB 1.511 31 residues pruned to eliminate duplicates Z: 19 32.338 2.156 0.686 0.863 1.000 0.833 CB 1.539 19 residues pruned to eliminate duplicates Z: 17 33.507 2.117 0.856 0.910 1.000 0.812 CB 1.511 17 residues pruned to eliminate duplicates Z: 26 23.526 2.019 0.770 0.540 0.920 0.560 CB 1.376 26 residues pruned to eliminate duplicates Z: 38 37.920 2.221 0.770 0.672 0.919 0.649 CB 1.473 39 residues pruned to eliminate duplicates Z: 7 3.720 1.673 0.509 0.381 0.667 0.333 CB 1.024 7 residues pruned to eliminate duplicates Z: 8 9.706 1.880 0.843 0.392 0.857 0.429 CB 1.385 7 residues pruned to eliminate duplicates Z: 20 29.156 2.046 0.785 0.810 0.947 0.632 CB 1.475 20 residues pruned to eliminate duplicates Z: 50 37.414 2.164 1.019 0.504 0.898 0.612 CB 1.358 50 residues pruned to eliminate duplicates Z: 42 34.979 2.188 1.067 0.532 0.902 0.537 CB 1.296 42 residues pruned to eliminate duplicates Z: 16 26.287 1.909 0.879 0.948 1.000 0.800 CB 1.307 16 residues pruned to eliminate duplicates Z: 15 27.257 2.006 0.829 0.876 1.000 0.786 CB 1.443 15 residues pruned to eliminate duplicates Z: 8 11.290 2.072 1.327 0.485 0.857 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 14 31.423 2.072 1.003 0.863 1.000 0.692 CB 1.541 14 residues pruned to eliminate duplicates Z: 15 25.521 2.297 0.554 0.800 0.929 0.714 CB 1.583 15 residues pruned to eliminate duplicates Z: 44 48.638 2.230 1.276 0.604 0.930 0.628 CB 1.423 44 residues pruned to eliminate duplicates Z: 63 57.067 2.255 1.035 0.623 0.919 0.742 CB 1.531 63 residues pruned to eliminate duplicates Z: 8 13.933 1.988 0.505 0.732 1.000 0.714 CB 1.429 8 residues pruned to eliminate duplicates Z: 14 12.940 1.913 0.783 0.326 0.846 0.615 CB 1.505 14 residues pruned to eliminate duplicates Z: 66 53.786 2.197 0.955 0.598 0.954 0.662 CB 1.483 66 residues pruned to eliminate duplicates Z: 10 14.268 2.080 1.011 0.459 0.778 0.667 CB 1.524 9 residues pruned to eliminate duplicates Z: 14 24.221 1.981 0.835 0.942 1.000 0.846 CB 1.282 14 residues pruned to eliminate duplicates Z: 41 40.429 2.184 0.823 0.646 0.900 0.750 CB 1.556 41 residues pruned to eliminate duplicates Z: 16 25.767 1.910 0.783 0.934 1.000 0.667 CB 1.363 16 residues pruned to eliminate duplicates Z: 37 41.341 2.194 0.811 0.618 0.917 0.722 CB 1.693 37 residues pruned to eliminate duplicates Z: 18 35.026 2.260 0.917 0.834 0.882 0.824 CB 1.666 18 residues pruned to eliminate duplicates Z: 16 19.543 1.863 0.408 0.897 1.000 0.933 CB 1.377 16 residues pruned to eliminate duplicates Z: 9 9.510 1.788 0.794 0.564 1.000 0.625 CB 0.985 9 residues pruned to eliminate duplicates Z: 43 34.755 2.159 0.976 0.548 0.952 0.643 CB 1.259 43 residues pruned to eliminate duplicates Z: 15 24.161 1.950 0.672 0.837 1.000 0.857 CB 1.481 15 residues pruned to eliminate duplicates Z: 43 42.841 2.291 0.967 0.574 0.929 0.690 CB 1.471 43 residues pruned to eliminate duplicates Z: 28 25.457 2.156 0.796 0.504 0.889 0.481 CB 1.418 28 residues pruned to eliminate duplicates Z: 18 41.055 2.273 0.984 0.870 0.941 0.765 CB 1.712 18 residues pruned to eliminate duplicates Z: 12 25.162 2.250 0.736 0.910 1.000 0.909 CB 1.378 12 residues pruned to eliminate duplicates Z: 27 28.075 2.145 1.237 0.520 0.846 0.615 CB 1.329 27 residues pruned to eliminate duplicates Z: 15 18.172 1.833 0.514 0.912 1.000 0.857 CB 1.239 15 residues pruned to eliminate duplicates Z: 15 28.950 1.913 0.984 0.935 1.000 0.643 CB 1.421 15 residues pruned to eliminate duplicates Z: 21 28.812 2.214 0.482 0.777 1.000 0.800 CB 1.538 21 residues pruned to eliminate duplicates Z: 16 26.445 2.273 0.618 0.818 0.933 0.800 CB 1.509 16 residues pruned to eliminate duplicates Z: 78 57.749 2.190 0.924 0.635 0.922 0.636 CB 1.492 78 residues pruned to eliminate duplicates Z: 12 17.948 2.159 0.324 0.906 1.000 1.000 CB 1.346 12 residues pruned to eliminate duplicates Z: 42 34.454 2.173 0.976 0.521 0.854 0.634 CB 1.437 42 residues pruned to eliminate duplicates Z: 43 42.123 2.201 0.874 0.633 0.905 0.619 CB 1.536 43 residues pruned to eliminate duplicates Z: 47 44.261 2.266 1.008 0.551 0.957 0.609 CB 1.427 47 residues pruned to eliminate duplicates Z: 10 6.016 1.918 0.674 0.206 0.667 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 6 2.044 1.525 0.118 0.532 0.800 0.400 CB 0.649 Z: 17 24.068 2.250 0.744 0.721 0.875 0.500 CB 1.435 17 residues pruned to eliminate duplicates Z: 79 59.454 2.167 0.961 0.631 0.936 0.679 CB 1.496 79 residues pruned to eliminate duplicates Z: 10 11.057 1.803 0.755 0.657 1.000 0.556 CB 1.006 9 residues pruned to eliminate duplicates Z: 25 17.589 2.004 0.812 0.455 0.833 0.583 CB 1.242 22 residues pruned to eliminate duplicates Z: 17 34.520 2.326 0.667 0.879 1.000 0.875 CB 1.613 17 residues pruned to eliminate duplicates Z: 15 25.761 1.911 0.888 0.934 1.000 0.786 CB 1.331 15 residues pruned to eliminate duplicates Z: 13 35.021 2.163 1.070 0.916 1.000 0.833 CB 1.595 13 residues pruned to eliminate duplicates Z: 8 19.846 1.974 0.940 0.761 1.000 0.857 CB 1.553 8 residues pruned to eliminate duplicates Z: 29 36.440 2.254 0.987 0.609 0.964 0.679 CB 1.438 33 residues pruned to eliminate duplicates Z: 50 39.753 2.188 0.856 0.571 0.898 0.633 CB 1.454 50 residues pruned to eliminate duplicates Z: 15 23.685 1.899 0.891 0.852 1.000 0.786 CB 1.304 15 residues pruned to eliminate duplicates Z: 21 17.765 2.015 0.671 0.543 0.850 0.500 CB 1.331 21 residues pruned to eliminate duplicates Z: 17 18.216 1.808 0.736 0.909 0.875 0.688 CB 1.177 16 residues pruned to eliminate duplicates Z: 32 41.524 2.252 1.134 0.580 0.935 0.710 CB 1.536 29 residues pruned to eliminate duplicates Z: 16 24.742 1.875 0.852 0.915 1.000 0.867 CB 1.301 16 residues pruned to eliminate duplicates Z: 51 50.540 2.283 0.961 0.610 0.920 0.700 CB 1.564 51 residues pruned to eliminate duplicates Z: 29 35.499 2.154 0.941 0.549 1.000 0.679 CB 1.530 29 residues pruned to eliminate duplicates Z: 13 28.124 2.160 0.901 0.926 1.000 0.833 CB 1.386 13 residues pruned to eliminate duplicates Z: 16 27.768 2.288 0.702 0.796 0.933 0.733 CB 1.522 16 residues pruned to eliminate duplicates Z: 9 21.387 2.059 0.618 0.856 1.000 1.000 CA 1.675 9 residues pruned to eliminate duplicates Z: 18 28.612 2.155 0.871 0.656 0.941 0.647 CB 1.582 18 residues pruned to eliminate duplicates Z: 28 39.678 2.259 0.781 0.679 1.000 0.778 CB 1.610 28 residues pruned to eliminate duplicates Z: 30 42.093 2.203 1.115 0.620 0.966 0.655 CB 1.552 30 residues pruned to eliminate duplicates Z: 33 30.108 2.237 0.858 0.456 0.906 0.562 CB 1.478 34 residues pruned to eliminate duplicates Z: 16 37.665 2.241 0.982 0.916 1.000 0.800 CB 1.546 16 residues pruned to eliminate duplicates Z: 10 19.937 1.910 0.598 0.904 1.000 0.889 CA 1.552 10 residues pruned to eliminate duplicates Z: 15 18.179 1.880 0.336 0.930 1.000 1.000 CB 1.352 15 residues pruned to eliminate duplicates Z: 46 36.720 2.167 1.016 0.565 0.889 0.644 CB 1.324 46 residues pruned to eliminate duplicates Z: 12 22.391 2.114 0.616 0.761 1.000 0.818 CA 1.568 12 residues pruned to eliminate duplicates Z: 16 29.824 2.289 0.920 0.624 0.933 0.733 CA 1.669 16 residues pruned to eliminate duplicates Z: 14 6.641 1.666 0.661 0.377 0.846 0.692 CB 0.898 14 residues pruned to eliminate duplicates Z: 42 40.885 2.204 1.027 0.566 0.951 0.610 CB 1.410 42 residues pruned to eliminate duplicates Z: 12 8.394 1.842 0.497 0.317 0.909 0.455 CA 1.235 12 residues pruned to eliminate duplicates Z: 9 22.817 2.134 0.540 0.896 1.000 1.000 CA 1.759 9 residues pruned to eliminate duplicates Z: 42 35.620 2.150 1.069 0.540 0.878 0.634 CB 1.369 42 residues pruned to eliminate duplicates Z: 7 5.513 1.626 1.021 0.363 0.667 0.333 CB 1.191 7 residues pruned to eliminate duplicates Z: 7 22.518 2.098 1.050 0.863 1.000 0.667 CB 1.569 7 residues pruned to eliminate duplicates Z: 41 41.766 2.246 1.044 0.567 0.900 0.675 CB 1.498 60 residues pruned to eliminate duplicates Z: 16 26.496 2.186 0.672 0.729 0.933 0.600 CB 1.632 16 residues pruned to eliminate duplicates Z: 13 5.092 1.735 0.412 0.268 1.000 0.500 CB 0.782 Z: 7 10.607 1.832 1.163 0.718 0.833 0.833 CA 1.077 7 residues pruned to eliminate duplicates Z: 33 34.518 2.184 0.916 0.569 0.906 0.656 CB 1.505 33 residues pruned to eliminate duplicates Z: 30 32.676 2.268 0.780 0.549 0.931 0.724 CB 1.538 30 residues pruned to eliminate duplicates Z: 16 27.610 1.903 1.100 0.950 1.000 0.800 CB 1.231 17 residues pruned to eliminate duplicates Z: 13 15.485 1.904 0.674 0.547 1.000 0.833 CB 1.340 13 residues pruned to eliminate duplicates Z: 64 50.133 2.257 0.833 0.599 0.921 0.651 CB 1.509 64 residues pruned to eliminate duplicates Z: 7 4.885 1.496 0.501 0.499 0.833 0.667 CA 1.067 5 residues pruned to eliminate duplicates Z: 10 20.586 2.210 0.807 0.901 1.000 0.556 CB 1.226 10 residues pruned to eliminate duplicates Z: 12 20.165 2.213 0.788 0.557 0.909 0.727 CB 1.599 12 residues pruned to eliminate duplicates Z: 28 17.318 1.985 0.706 0.413 0.815 0.444 CB 1.324 28 residues pruned to eliminate duplicates Z: 31 32.271 2.167 0.791 0.568 0.933 0.567 CB 1.523 31 residues pruned to eliminate duplicates Z: 24 32.987 2.203 0.639 0.703 1.000 0.783 CB 1.582 24 residues pruned to eliminate duplicates Z: 12 12.911 2.013 0.713 0.494 0.818 0.636 CA 1.388 12 residues pruned to eliminate duplicates Z: 40 42.547 2.285 0.936 0.572 1.000 0.667 CB 1.437 40 residues pruned to eliminate duplicates Z: 10 16.009 1.877 1.081 0.584 0.889 0.667 CA 1.418 10 residues pruned to eliminate duplicates Z: 25 25.849 2.080 0.712 0.621 0.917 0.708 CB 1.441 25 residues pruned to eliminate duplicates Z: 27 31.828 2.107 1.070 0.625 0.962 0.654 CB 1.323 27 residues pruned to eliminate duplicates Z: 16 29.138 1.906 1.042 0.954 1.000 0.667 CB 1.330 16 residues pruned to eliminate duplicates Z: 79 47.430 2.175 0.731 0.599 0.872 0.590 CB 1.488 79 residues pruned to eliminate duplicates Z: 17 31.586 2.223 0.714 0.788 1.000 0.812 CB 1.609 17 residues pruned to eliminate duplicates Z: 23 19.093 2.021 0.813 0.501 0.864 0.455 CB 1.285 23 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 146 B: 7 CC for partial structure against native data = 43.00 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.454, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.569, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.581, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1186 peaks > 0.5 sigma used to seed fragment search Space for about 193 unique residues taking solvent into account 237 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 20.020 2.128 0.388 0.909 1.000 0.846 CB 1.335 B: 11 14.522 2.228 0.149 0.819 0.900 0.800 CB 1.511 11 residues pruned to eliminate duplicates C: 20 36.781 2.215 0.681 0.860 1.000 0.842 CB 1.666 D: 8 9.904 2.019 0.225 0.730 0.857 0.714 CA 1.436 E: 7 10.919 2.147 0.359 0.701 0.833 0.667 CA 1.526 8 residues pruned to eliminate duplicates F: 8 10.353 2.004 0.524 0.680 0.857 0.571 CA 1.266 8 residues pruned to eliminate duplicates G: 20 34.694 2.185 0.585 0.886 1.000 0.947 CB 1.658 20 residues pruned to eliminate duplicates H: 20 30.914 2.207 0.415 0.812 1.000 0.789 CB 1.731 20 residues pruned to eliminate duplicates I: 17 19.981 2.203 0.448 0.748 0.875 0.625 CB 1.434 14 residues pruned to eliminate duplicates J: 8 26.244 2.400 0.599 0.880 1.000 0.571 CB 1.873 K: 18 28.204 2.180 0.744 0.777 0.941 0.824 CB 1.497 17 residues pruned to eliminate duplicates L: 15 28.902 1.961 0.764 0.894 1.000 0.857 CB 1.601 M: 7 11.029 2.167 0.304 0.710 0.833 0.833 CA 1.581 7 residues pruned to eliminate duplicates N: 13 23.688 2.119 0.306 0.919 1.000 1.000 CA 1.741 14 residues pruned to eliminate duplicates O: 20 31.111 2.178 0.535 0.860 1.000 0.789 CB 1.570 20 residues pruned to eliminate duplicates P: 7 9.601 2.037 0.357 0.725 0.833 0.667 CA 1.389 7 residues pruned to eliminate duplicates Q: 15 40.066 2.236 1.008 0.942 1.000 0.786 CB 1.653 15 residues pruned to eliminate duplicates R: 9 22.193 2.128 0.733 0.901 0.875 0.875 CA 1.736 8 residues pruned to eliminate duplicates S: 9 20.494 2.153 0.540 0.855 1.000 0.750 CB 1.612 9 residues pruned to eliminate duplicates T: 20 30.671 2.170 0.465 0.845 1.000 0.842 CB 1.645 20 residues pruned to eliminate duplicates U: 40 36.574 2.191 0.826 0.509 0.949 0.590 CB 1.529 18 residues pruned to eliminate duplicates V: 21 33.048 2.190 0.509 0.837 1.000 0.800 CB 1.673 21 residues pruned to eliminate duplicates W: 9 19.141 2.227 0.568 0.820 0.875 0.625 CA 1.677 9 residues pruned to eliminate duplicates X: 41 34.469 2.279 0.925 0.496 0.825 0.600 CB 1.511 7 residues pruned to eliminate duplicates Y: 18 33.525 2.255 0.516 0.882 1.000 0.824 CB 1.722 18 residues pruned to eliminate duplicates Z: 8 11.315 1.974 0.664 0.752 0.857 0.714 CA 1.214 8 residues pruned to eliminate duplicates Z: 14 25.120 2.056 0.500 0.917 1.000 1.000 CB 1.594 14 residues pruned to eliminate duplicates Z: 63 51.828 2.310 0.755 0.616 0.919 0.613 CB 1.581 60 residues pruned to eliminate duplicates Z: 77 64.954 2.309 0.814 0.679 0.908 0.684 CB 1.662 55 residues pruned to eliminate duplicates Z: 78 63.468 2.284 0.827 0.663 0.909 0.662 CB 1.640 77 residues pruned to eliminate duplicates Z: 19 29.453 2.232 0.622 0.879 0.889 0.778 CB 1.565 19 residues pruned to eliminate duplicates Z: 14 28.972 2.328 0.681 0.854 1.000 0.923 CB 1.516 14 residues pruned to eliminate duplicates Z: 49 47.618 2.275 0.856 0.544 0.958 0.604 CB 1.626 48 residues pruned to eliminate duplicates Z: 17 24.767 2.271 0.357 0.811 0.938 0.688 CB 1.634 17 residues pruned to eliminate duplicates Z: 14 24.287 2.068 0.460 0.926 1.000 0.923 CB 1.563 14 residues pruned to eliminate duplicates Z: 8 11.554 1.917 0.383 0.763 1.000 0.857 CA 1.304 8 residues pruned to eliminate duplicates Z: 19 36.416 2.263 0.876 0.842 0.944 0.722 CB 1.596 19 residues pruned to eliminate duplicates Z: 39 45.098 2.319 0.923 0.594 0.921 0.711 CB 1.628 40 residues pruned to eliminate duplicates Z: 79 55.800 2.230 0.729 0.635 0.885 0.692 CB 1.633 79 residues pruned to eliminate duplicates Z: 9 24.057 2.211 0.697 0.861 1.000 1.000 CA 1.666 9 residues pruned to eliminate duplicates Z: 40 38.926 2.305 0.831 0.552 0.897 0.641 CB 1.565 40 residues pruned to eliminate duplicates Z: 19 29.594 2.239 0.629 0.810 0.889 0.778 CB 1.643 19 residues pruned to eliminate duplicates Z: 17 19.954 1.875 0.531 0.915 1.000 0.938 CB 1.229 17 residues pruned to eliminate duplicates Z: 10 14.858 1.953 0.313 0.876 1.000 0.778 CA 1.404 10 residues pruned to eliminate duplicates Z: 13 22.820 2.263 0.422 0.821 0.917 0.833 CB 1.691 13 residues pruned to eliminate duplicates Z: 147 80.194 2.269 0.806 0.619 0.918 0.582 CB 1.577 150 residues pruned to eliminate duplicates Z: 8 25.318 2.375 0.899 0.881 0.857 0.857 CB 1.793 8 residues pruned to eliminate duplicates Z: 10 21.787 1.978 0.696 0.888 1.000 1.000 CA 1.560 10 residues pruned to eliminate duplicates Z: 14 27.024 2.082 0.609 0.867 1.000 0.923 CB 1.637 14 residues pruned to eliminate duplicates Z: 14 30.981 2.089 0.853 0.836 1.000 0.615 CA 1.661 14 residues pruned to eliminate duplicates Z: 71 61.371 2.262 0.763 0.676 0.929 0.657 CB 1.684 71 residues pruned to eliminate duplicates Z: 47 27.686 2.136 0.731 0.456 0.826 0.587 CB 1.398 47 residues pruned to eliminate duplicates Z: 20 30.460 2.199 0.425 0.866 1.000 0.895 CB 1.633 20 residues pruned to eliminate duplicates Z: 49 49.215 2.267 0.977 0.575 0.875 0.562 CB 1.685 49 residues pruned to eliminate duplicates Z: 17 24.715 1.903 0.767 0.932 0.938 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 7 7.907 1.746 0.386 0.626 1.000 0.667 C 1.184 7 residues pruned to eliminate duplicates Z: 45 42.043 2.279 0.876 0.518 0.886 0.636 CB 1.643 45 residues pruned to eliminate duplicates Z: 13 33.180 2.215 0.748 0.910 1.000 0.917 CA 1.754 13 residues pruned to eliminate duplicates Z: 10 15.972 1.878 0.659 0.836 0.889 0.778 CA 1.439 10 residues pruned to eliminate duplicates Z: 66 51.391 2.307 0.652 0.568 0.877 0.600 CB 1.786 66 residues pruned to eliminate duplicates Z: 17 25.310 1.928 0.780 0.923 1.000 0.875 CB 1.296 17 residues pruned to eliminate duplicates Z: 50 42.100 2.177 0.786 0.554 0.939 0.694 CB 1.564 50 residues pruned to eliminate duplicates Z: 15 25.377 1.980 0.858 0.842 1.000 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 72 56.359 2.301 0.826 0.585 0.944 0.690 CB 1.554 71 residues pruned to eliminate duplicates Z: 9 25.132 2.116 0.729 0.887 1.000 0.875 CA 1.752 9 residues pruned to eliminate duplicates Z: 22 26.001 2.230 0.584 0.654 0.810 0.762 CB 1.720 22 residues pruned to eliminate duplicates Z: 14 26.972 2.048 0.718 0.916 1.000 0.846 CB 1.501 14 residues pruned to eliminate duplicates Z: 72 43.502 2.185 0.681 0.541 0.887 0.620 CB 1.521 72 residues pruned to eliminate duplicates Z: 14 25.981 2.090 0.491 0.919 1.000 1.000 CB 1.630 14 residues pruned to eliminate duplicates Z: 20 21.312 2.206 0.508 0.485 1.000 0.526 CB 1.492 20 residues pruned to eliminate duplicates Z: 65 56.760 2.290 0.819 0.601 0.922 0.688 CB 1.678 65 residues pruned to eliminate duplicates Z: 20 36.623 2.184 0.857 0.820 0.947 0.737 CB 1.657 21 residues pruned to eliminate duplicates Z: 13 31.066 2.227 0.632 0.918 1.000 1.000 CA 1.740 13 residues pruned to eliminate duplicates Z: 6 9.639 1.893 0.986 0.477 1.000 0.600 C 1.174 Z: 14 29.525 2.085 0.769 0.915 1.000 0.923 CB 1.569 14 residues pruned to eliminate duplicates Z: 42 31.775 2.203 0.660 0.537 0.878 0.707 CB 1.490 42 residues pruned to eliminate duplicates Z: 27 32.279 2.314 0.587 0.683 0.923 0.731 CB 1.579 27 residues pruned to eliminate duplicates Z: 21 22.100 2.002 1.183 0.570 0.950 0.550 CB 1.112 21 residues pruned to eliminate duplicates Z: 40 42.772 2.268 0.937 0.590 0.897 0.641 CB 1.593 40 residues pruned to eliminate duplicates Z: 19 26.327 2.184 0.473 0.831 0.944 0.833 CB 1.534 19 residues pruned to eliminate duplicates Z: 37 33.442 2.234 0.548 0.660 0.889 0.750 CB 1.564 37 residues pruned to eliminate duplicates Z: 20 34.094 2.299 0.676 0.743 0.947 0.789 CB 1.724 20 residues pruned to eliminate duplicates Z: 49 35.762 2.160 0.560 0.606 0.896 0.625 CB 1.546 49 residues pruned to eliminate duplicates Z: 8 20.413 2.235 0.758 0.887 0.857 0.571 CA 1.652 8 residues pruned to eliminate duplicates Z: 31 37.031 2.251 0.882 0.542 0.933 0.533 CB 1.642 31 residues pruned to eliminate duplicates Z: 41 44.298 2.271 0.869 0.577 0.950 0.600 CB 1.613 41 residues pruned to eliminate duplicates Z: 13 20.603 2.194 0.455 0.917 1.000 0.917 CB 1.315 13 residues pruned to eliminate duplicates Z: 65 57.450 2.329 0.738 0.613 0.938 0.719 CB 1.701 65 residues pruned to eliminate duplicates Z: 14 19.966 2.061 0.339 0.878 0.923 0.769 CB 1.577 14 residues pruned to eliminate duplicates Z: 36 38.066 2.143 0.609 0.764 0.943 0.771 CB 1.566 36 residues pruned to eliminate duplicates Z: 16 26.481 2.019 0.604 0.934 1.000 0.667 CB 1.472 16 residues pruned to eliminate duplicates Z: 42 45.033 2.265 0.684 0.669 0.927 0.634 CB 1.701 42 residues pruned to eliminate duplicates Z: 13 24.024 2.221 0.592 0.818 0.917 0.667 CB 1.624 13 residues pruned to eliminate duplicates Z: 18 18.833 2.149 0.143 0.770 1.000 0.824 CB 1.464 18 residues pruned to eliminate duplicates Z: 25 41.177 2.294 1.150 0.553 0.958 0.708 CB 1.688 25 residues pruned to eliminate duplicates Z: 13 31.683 2.205 0.889 0.863 0.917 0.917 CA 1.758 13 residues pruned to eliminate duplicates Z: 42 40.755 2.283 0.812 0.541 0.902 0.610 CB 1.638 42 residues pruned to eliminate duplicates Z: 24 19.803 2.150 0.664 0.488 0.739 0.522 CB 1.581 24 residues pruned to eliminate duplicates Z: 8 13.242 1.791 0.785 0.735 0.857 0.571 CA 1.479 8 residues pruned to eliminate duplicates Z: 17 25.658 1.891 0.760 0.930 1.000 0.688 CB 1.347 17 residues pruned to eliminate duplicates Z: 17 19.705 2.095 0.509 0.772 0.812 0.750 CA 1.508 17 residues pruned to eliminate duplicates Z: 16 22.602 2.024 0.385 0.932 1.000 0.800 CB 1.455 16 residues pruned to eliminate duplicates Z: 11 17.997 2.107 0.141 0.830 1.000 0.900 CA 1.780 11 residues pruned to eliminate duplicates Z: 9 13.790 2.345 0.519 0.440 0.875 0.625 CB 1.665 9 residues pruned to eliminate duplicates Z: 13 24.612 2.152 0.703 0.844 0.917 0.917 CA 1.574 13 residues pruned to eliminate duplicates Z: 59 54.889 2.296 0.749 0.631 0.914 0.672 CB 1.736 59 residues pruned to eliminate duplicates Z: 80 50.954 2.242 0.715 0.564 0.924 0.620 CB 1.517 80 residues pruned to eliminate duplicates Z: 11 15.143 2.085 0.739 0.624 0.900 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 23 23.402 2.164 0.393 0.669 0.864 0.773 CB 1.639 23 residues pruned to eliminate duplicates Z: 65 57.120 2.306 0.774 0.585 0.938 0.656 CB 1.716 65 residues pruned to eliminate duplicates Z: 14 24.561 2.056 0.531 0.874 1.000 0.923 CB 1.575 14 residues pruned to eliminate duplicates Z: 14 25.766 2.022 0.611 0.908 1.000 1.000 CA 1.558 14 residues pruned to eliminate duplicates Z: 30 32.820 2.215 0.789 0.615 0.931 0.621 CB 1.482 30 residues pruned to eliminate duplicates Z: 20 35.009 2.227 0.639 0.851 1.000 0.895 CB 1.629 20 residues pruned to eliminate duplicates Z: 16 26.426 1.954 0.705 0.898 1.000 0.800 CB 1.465 16 residues pruned to eliminate duplicates Z: 7 15.129 2.165 0.441 0.770 1.000 0.833 CA 1.559 7 residues pruned to eliminate duplicates Z: 17 23.462 1.960 0.607 0.900 0.938 0.625 CB 1.420 17 residues pruned to eliminate duplicates Z: 76 63.819 2.327 0.741 0.659 0.933 0.720 CB 1.681 76 residues pruned to eliminate duplicates Z: 18 24.974 1.818 0.730 0.851 1.000 0.529 CB 1.426 18 residues pruned to eliminate duplicates Z: 16 33.737 2.364 0.614 0.841 1.000 0.800 CB 1.702 16 residues pruned to eliminate duplicates Z: 35 28.378 2.124 0.413 0.675 0.882 0.706 CB 1.564 35 residues pruned to eliminate duplicates Z: 19 34.816 2.256 0.662 0.867 1.000 0.889 CB 1.601 19 residues pruned to eliminate duplicates Z: 13 26.650 2.164 0.495 0.887 1.000 0.750 CA 1.715 13 residues pruned to eliminate duplicates Z: 42 42.396 2.246 0.620 0.619 0.927 0.634 CB 1.755 42 residues pruned to eliminate duplicates Z: 21 28.832 2.250 0.574 0.719 0.950 0.800 CB 1.572 21 residues pruned to eliminate duplicates Z: 66 54.735 2.295 0.851 0.596 0.862 0.677 CB 1.693 66 residues pruned to eliminate duplicates Z: 16 17.789 1.898 0.251 0.920 1.000 0.800 CB 1.363 16 residues pruned to eliminate duplicates Z: 16 29.082 2.022 0.873 0.878 1.000 0.733 CB 1.439 16 residues pruned to eliminate duplicates Z: 8 16.955 2.374 0.339 0.846 0.857 0.714 CB 1.748 8 residues pruned to eliminate duplicates Z: 8 8.739 1.876 0.321 0.756 0.857 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 79 54.549 2.187 0.700 0.592 0.949 0.654 CB 1.603 79 residues pruned to eliminate duplicates Z: 17 21.040 1.957 0.529 0.770 1.000 0.625 CB 1.384 17 residues pruned to eliminate duplicates Z: 56 50.050 2.324 0.706 0.614 0.891 0.727 CB 1.715 56 residues pruned to eliminate duplicates Z: 17 30.565 2.320 0.386 0.911 1.000 0.812 CB 1.684 17 residues pruned to eliminate duplicates Z: 16 5.301 1.741 0.350 0.405 0.800 0.533 CB 0.805 16 residues pruned to eliminate duplicates Z: 14 29.245 2.168 0.715 0.910 0.923 0.846 CB 1.676 14 residues pruned to eliminate duplicates Z: 10 9.313 2.030 0.278 0.523 1.000 0.889 CB 1.169 10 residues pruned to eliminate duplicates Z: 18 20.299 2.115 0.170 0.758 1.000 0.647 CB 1.581 18 residues pruned to eliminate duplicates Z: 8 19.018 2.033 0.638 0.855 1.000 0.857 CB 1.593 8 residues pruned to eliminate duplicates Z: 47 31.213 2.194 0.695 0.513 0.848 0.609 CB 1.441 47 residues pruned to eliminate duplicates Z: 8 12.736 1.978 0.987 0.433 0.857 0.714 CB 1.531 8 residues pruned to eliminate duplicates Z: 7 4.172 1.885 0.718 0.301 0.500 0.500 CB 1.313 7 residues pruned to eliminate duplicates Z: 21 32.074 2.427 0.458 0.697 0.950 0.650 CB 1.782 21 residues pruned to eliminate duplicates Z: 45 37.814 2.292 0.720 0.507 0.886 0.545 CB 1.620 45 residues pruned to eliminate duplicates Z: 18 29.869 2.163 0.735 0.907 0.941 0.706 CB 1.458 18 residues pruned to eliminate duplicates Z: 9 13.324 2.051 0.983 0.689 0.875 0.750 CB 1.114 9 residues pruned to eliminate duplicates Z: 39 40.031 2.306 0.905 0.559 0.921 0.605 CB 1.516 39 residues pruned to eliminate duplicates Z: 16 27.013 1.986 0.774 0.930 1.000 0.733 CB 1.384 16 residues pruned to eliminate duplicates Z: 17 16.982 2.007 0.658 0.527 1.000 0.688 CB 1.243 17 residues pruned to eliminate duplicates Z: 7 12.032 1.826 0.427 0.820 1.000 0.667 CB 1.429 7 residues pruned to eliminate duplicates Z: 30 34.354 2.257 0.887 0.561 0.862 0.655 CB 1.639 30 residues pruned to eliminate duplicates Z: 20 30.390 2.294 0.487 0.749 1.000 0.789 CB 1.636 20 residues pruned to eliminate duplicates Z: 26 34.402 2.338 0.467 0.741 1.000 0.800 CB 1.616 26 residues pruned to eliminate duplicates Z: 20 26.822 2.098 0.726 0.606 0.947 0.632 CB 1.623 20 residues pruned to eliminate duplicates Z: 20 32.025 2.359 0.786 0.618 0.947 0.579 CB 1.648 20 residues pruned to eliminate duplicates Z: 21 12.766 1.940 0.331 0.521 0.900 0.700 CB 1.202 21 residues pruned to eliminate duplicates Z: 37 43.024 2.366 0.772 0.641 0.944 0.667 CB 1.587 37 residues pruned to eliminate duplicates Z: 23 30.219 2.294 0.419 0.677 0.955 0.727 CB 1.761 23 residues pruned to eliminate duplicates Z: 6 3.982 1.514 0.489 0.294 1.000 0.400 C 0.995 Z: 29 39.487 2.338 1.094 0.526 0.929 0.643 CB 1.600 29 residues pruned to eliminate duplicates Z: 17 26.060 1.910 0.753 0.921 1.000 0.625 CB 1.369 17 residues pruned to eliminate duplicates Z: 11 7.224 1.771 0.626 0.380 0.900 0.300 CB 1.002 6 residues pruned to eliminate duplicates Z: 15 22.624 2.000 0.506 0.927 1.000 0.857 CB 1.407 15 residues pruned to eliminate duplicates Z: 15 14.610 1.861 0.665 0.487 0.929 0.571 CA 1.376 15 residues pruned to eliminate duplicates Z: 53 41.672 2.205 0.544 0.674 0.885 0.654 CB 1.634 53 residues pruned to eliminate duplicates Z: 13 5.098 1.649 0.573 0.190 0.750 0.250 CB 1.097 12 residues pruned to eliminate duplicates Z: 74 52.903 2.267 0.764 0.588 0.918 0.548 CB 1.550 74 residues pruned to eliminate duplicates Z: 15 22.367 1.972 0.722 0.926 1.000 0.643 CB 1.234 15 residues pruned to eliminate duplicates Z: 8 4.791 1.856 0.293 0.386 0.714 0.429 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 7.118 1.689 0.463 0.576 1.000 0.333 CA 1.093 7 residues pruned to eliminate duplicates Z: 17 24.911 2.189 1.256 0.544 0.875 0.500 CB 1.380 17 residues pruned to eliminate duplicates Z: 23 33.598 2.342 0.468 0.702 1.000 0.773 CB 1.733 23 residues pruned to eliminate duplicates Z: 64 37.917 2.134 0.762 0.441 0.921 0.587 CB 1.466 64 residues pruned to eliminate duplicates Z: 27 39.406 2.342 0.687 0.678 1.000 0.731 CB 1.661 27 residues pruned to eliminate duplicates Z: 7 5.482 1.648 0.419 0.487 0.833 0.500 CA 1.163 7 residues pruned to eliminate duplicates Z: 29 24.907 2.063 0.805 0.577 0.929 0.607 CB 1.263 29 residues pruned to eliminate duplicates Z: 21 17.887 1.978 0.560 0.509 1.000 0.700 CB 1.285 21 residues pruned to eliminate duplicates Z: 19 16.713 2.036 0.262 0.512 0.944 0.667 CA 1.605 19 residues pruned to eliminate duplicates Z: 9 8.677 1.715 0.875 0.478 1.000 0.500 CB 0.976 11 residues pruned to eliminate duplicates Z: 17 30.662 2.230 0.692 0.861 0.938 0.875 CB 1.593 17 residues pruned to eliminate duplicates Z: 14 21.484 1.964 0.644 0.854 1.000 0.615 CB 1.362 14 residues pruned to eliminate duplicates Z: 30 27.804 2.060 0.471 0.670 1.000 0.793 CB 1.455 30 residues pruned to eliminate duplicates Z: 16 36.887 2.270 0.831 0.946 1.000 0.933 CB 1.584 16 residues pruned to eliminate duplicates Z: 9 28.062 2.102 0.956 0.886 1.000 0.875 CB 1.742 9 residues pruned to eliminate duplicates Z: 48 27.668 1.995 0.680 0.418 0.936 0.553 CB 1.400 48 residues pruned to eliminate duplicates Z: 78 52.671 2.257 0.675 0.576 0.961 0.649 CB 1.535 78 residues pruned to eliminate duplicates Z: 57 56.114 2.307 0.942 0.565 0.946 0.625 CB 1.660 57 residues pruned to eliminate duplicates Z: 6 3.353 1.294 0.679 0.352 0.800 0.400 C 1.012 Z: 30 32.425 2.212 0.778 0.596 0.931 0.586 CB 1.501 30 residues pruned to eliminate duplicates Z: 9 13.428 2.108 0.354 0.654 1.000 1.000 CB 1.442 9 residues pruned to eliminate duplicates Z: 17 26.476 2.164 0.554 0.804 1.000 0.812 CB 1.510 17 residues pruned to eliminate duplicates Z: 36 33.133 2.141 0.880 0.503 0.914 0.600 CB 1.519 36 residues pruned to eliminate duplicates Z: 29 43.320 2.302 0.978 0.643 0.929 0.643 CB 1.694 29 residues pruned to eliminate duplicates Z: 50 45.361 2.207 0.619 0.705 0.918 0.776 CB 1.639 50 residues pruned to eliminate duplicates Z: 39 37.089 2.197 0.892 0.523 0.895 0.658 CB 1.582 39 residues pruned to eliminate duplicates Z: 56 52.987 2.298 0.679 0.631 0.927 0.691 CB 1.765 56 residues pruned to eliminate duplicates Z: 39 39.679 2.281 0.514 0.618 0.947 0.711 CB 1.760 39 residues pruned to eliminate duplicates Z: 14 9.138 1.841 0.701 0.426 0.769 0.385 CB 1.137 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 70 52.600 2.288 0.768 0.544 0.942 0.594 CB 1.591 70 residues pruned to eliminate duplicates Z: 20 37.240 2.209 0.735 0.839 1.000 0.737 CB 1.665 20 residues pruned to eliminate duplicates Z: 10 23.769 2.288 0.471 0.902 1.000 1.000 CB 1.680 10 residues pruned to eliminate duplicates Z: 75 54.076 2.284 0.779 0.588 0.919 0.635 CB 1.548 75 residues pruned to eliminate duplicates Z: 36 31.541 2.141 0.717 0.529 0.943 0.571 CB 1.495 36 residues pruned to eliminate duplicates Z: 79 48.113 2.259 0.646 0.545 0.923 0.577 CB 1.519 79 residues pruned to eliminate duplicates Z: 36 37.903 2.342 0.638 0.635 0.943 0.657 CB 1.560 36 residues pruned to eliminate duplicates Z: 36 38.666 2.306 0.610 0.623 0.971 0.657 CB 1.614 36 residues pruned to eliminate duplicates Z: 35 37.414 2.359 0.572 0.656 0.912 0.676 CB 1.641 35 residues pruned to eliminate duplicates Z: 37 37.685 2.326 0.713 0.614 0.889 0.639 CB 1.592 37 residues pruned to eliminate duplicates Z: 41 35.660 2.278 0.675 0.627 0.875 0.650 CB 1.498 41 residues pruned to eliminate duplicates Z: 36 41.181 2.348 0.707 0.607 0.943 0.629 CB 1.664 36 residues pruned to eliminate duplicates Z: 36 38.975 2.310 0.696 0.604 0.914 0.571 CB 1.667 36 residues pruned to eliminate duplicates Z: 35 37.521 2.359 0.559 0.643 0.912 0.647 CB 1.679 35 residues pruned to eliminate duplicates Z: 33 36.142 2.310 0.634 0.579 1.000 0.594 CB 1.569 33 residues pruned to eliminate duplicates Z: 35 38.352 2.367 0.752 0.645 0.853 0.618 CB 1.624 35 residues pruned to eliminate duplicates Z: 32 32.005 2.223 0.664 0.603 0.935 0.613 CB 1.506 32 residues pruned to eliminate duplicates Z: 35 40.342 2.362 0.664 0.648 0.912 0.706 CB 1.682 35 residues pruned to eliminate duplicates Z: 74 56.606 2.309 0.806 0.582 0.932 0.616 CB 1.577 74 residues pruned to eliminate duplicates Z: 27 35.146 2.421 0.621 0.643 0.962 0.692 CB 1.598 27 residues pruned to eliminate duplicates Z: 41 37.796 2.301 0.644 0.616 0.925 0.675 CB 1.530 41 residues pruned to eliminate duplicates Z: 26 35.220 2.332 0.574 0.720 0.960 0.680 CB 1.639 26 residues pruned to eliminate duplicates Z: 66 52.123 2.284 0.705 0.651 0.923 0.615 CB 1.563 66 residues pruned to eliminate duplicates Z: 25 33.191 2.383 0.490 0.699 0.958 0.750 CB 1.661 25 residues pruned to eliminate duplicates Z: 41 36.150 2.294 0.605 0.648 0.900 0.650 CB 1.503 41 residues pruned to eliminate duplicates Z: 74 52.245 2.290 0.664 0.584 0.945 0.671 CB 1.567 74 residues pruned to eliminate duplicates Z: 78 55.291 2.314 0.744 0.574 0.922 0.610 CB 1.576 78 residues pruned to eliminate duplicates Z: 78 54.061 2.261 0.692 0.568 0.961 0.688 CB 1.569 78 residues pruned to eliminate duplicates Z: 36 38.936 2.325 0.735 0.632 0.914 0.629 CB 1.576 36 residues pruned to eliminate duplicates Z: 43 33.392 2.214 0.573 0.616 0.905 0.619 CB 1.465 43 residues pruned to eliminate duplicates Z: 36 43.864 2.337 0.752 0.673 0.943 0.714 CB 1.637 36 residues pruned to eliminate duplicates Z: 65 51.398 2.260 0.901 0.581 0.875 0.609 CB 1.581 65 residues pruned to eliminate duplicates Z: 79 54.669 2.287 0.754 0.576 0.923 0.590 CB 1.554 79 residues pruned to eliminate duplicates Z: 75 53.728 2.303 0.744 0.575 0.919 0.581 CB 1.574 75 residues pruned to eliminate duplicates Z: 21 20.741 2.203 0.780 0.538 0.850 0.500 CB 1.341 21 residues pruned to eliminate duplicates Z: 74 46.909 2.268 0.672 0.558 0.877 0.589 CB 1.560 74 residues pruned to eliminate duplicates Z: 43 33.427 2.138 0.716 0.496 0.929 0.571 CB 1.521 53 residues pruned to eliminate duplicates Z: 42 29.365 2.191 0.578 0.582 0.878 0.512 CB 1.396 42 residues pruned to eliminate duplicates Z: 40 36.279 2.224 0.869 0.516 0.923 0.590 CB 1.490 40 residues pruned to eliminate duplicates Z: 79 53.925 2.263 0.785 0.535 0.936 0.628 CB 1.561 79 residues pruned to eliminate duplicates Z: 78 57.326 2.268 0.866 0.581 0.935 0.675 CB 1.527 78 residues pruned to eliminate duplicates Z: 33 31.222 2.134 0.737 0.533 0.938 0.656 CB 1.538 33 residues pruned to eliminate duplicates Z: 41 35.715 2.212 0.717 0.509 0.925 0.550 CB 1.594 41 residues pruned to eliminate duplicates Z: 50 36.752 2.132 0.838 0.477 0.898 0.653 CB 1.528 50 residues pruned to eliminate duplicates Z: 66 54.369 2.287 0.835 0.613 0.923 0.600 CB 1.564 66 residues pruned to eliminate duplicates Z: 40 36.839 2.162 0.909 0.524 0.923 0.615 CB 1.512 40 residues pruned to eliminate duplicates Z: 63 51.552 2.290 0.679 0.618 0.968 0.645 CB 1.574 63 residues pruned to eliminate duplicates Z: 121 71.648 2.243 0.808 0.596 0.942 0.642 CB 1.562 121 residues pruned to eliminate duplicates Z: 74 49.968 2.294 0.709 0.558 0.890 0.630 CB 1.584 74 residues pruned to eliminate duplicates Z: 74 52.343 2.296 0.737 0.571 0.918 0.644 CB 1.563 74 residues pruned to eliminate duplicates Z: 30 39.152 2.309 0.994 0.542 0.897 0.517 CB 1.689 30 residues pruned to eliminate duplicates Z: 72 53.356 2.296 0.764 0.574 0.930 0.690 CB 1.566 72 residues pruned to eliminate duplicates Z: 80 52.369 2.253 0.818 0.556 0.886 0.544 CB 1.537 80 residues pruned to eliminate duplicates Z: 75 53.503 2.288 0.766 0.560 0.919 0.581 CB 1.580 75 residues pruned to eliminate duplicates Z: 39 37.903 2.210 0.872 0.491 0.974 0.605 CB 1.541 39 residues pruned to eliminate duplicates Z: 40 33.789 2.182 0.884 0.481 0.872 0.590 CB 1.539 40 residues pruned to eliminate duplicates Z: 40 36.904 2.191 0.836 0.508 0.949 0.641 CB 1.536 40 residues pruned to eliminate duplicates Z: 79 54.886 2.267 0.801 0.561 0.936 0.679 CB 1.533 79 residues pruned to eliminate duplicates Z: 55 37.611 2.186 0.829 0.515 0.889 0.537 CB 1.419 55 residues pruned to eliminate duplicates Z: 39 35.679 2.203 0.821 0.521 0.974 0.632 CB 1.451 39 residues pruned to eliminate duplicates Z: 39 38.118 2.258 0.904 0.518 0.921 0.658 CB 1.535 39 residues pruned to eliminate duplicates Z: 77 50.571 2.252 0.792 0.532 0.934 0.645 CB 1.491 77 residues pruned to eliminate duplicates Z: 43 30.319 2.216 0.562 0.486 0.952 0.643 CB 1.439 43 residues pruned to eliminate duplicates Z: 73 54.301 2.293 0.786 0.580 0.917 0.667 CB 1.579 73 residues pruned to eliminate duplicates Z: 44 36.969 2.209 0.812 0.530 0.953 0.651 CB 1.435 44 residues pruned to eliminate duplicates Z: 41 30.238 2.173 0.704 0.496 0.950 0.550 CB 1.365 41 residues pruned to eliminate duplicates Z: 107 70.613 2.313 0.805 0.590 0.925 0.679 CB 1.630 107 residues pruned to eliminate duplicates Z: 107 70.087 2.308 0.816 0.583 0.915 0.708 CB 1.638 107 residues pruned to eliminate duplicates Z: 47 37.306 2.204 0.850 0.508 0.913 0.630 CB 1.466 47 residues pruned to eliminate duplicates Z: 46 47.187 2.337 0.839 0.565 0.911 0.644 CB 1.687 46 residues pruned to eliminate duplicates Z: 43 41.955 2.268 0.857 0.547 0.905 0.548 CB 1.623 43 residues pruned to eliminate duplicates Z: 10 25.297 2.209 1.457 0.627 1.000 0.778 CB 1.379 10 residues pruned to eliminate duplicates Z: 48 46.175 2.246 0.920 0.540 0.894 0.574 CB 1.681 48 residues pruned to eliminate duplicates Z: 40 39.282 2.322 0.930 0.528 0.897 0.590 CB 1.521 40 residues pruned to eliminate duplicates Z: 67 52.882 2.262 0.755 0.587 0.909 0.667 CB 1.658 67 residues pruned to eliminate duplicates Z: 38 41.725 2.364 0.849 0.555 0.892 0.649 CB 1.668 38 residues pruned to eliminate duplicates Z: 87 50.097 2.242 0.747 0.524 0.860 0.570 CB 1.566 87 residues pruned to eliminate duplicates Z: 40 42.958 2.324 0.921 0.586 0.872 0.692 CB 1.627 40 residues pruned to eliminate duplicates Z: 46 41.153 2.319 0.811 0.496 0.889 0.556 CB 1.650 46 residues pruned to eliminate duplicates Z: 25 37.006 2.306 1.126 0.560 0.958 0.750 CB 1.516 25 residues pruned to eliminate duplicates Z: 109 59.738 2.285 0.849 0.556 0.852 0.546 CB 1.513 109 residues pruned to eliminate duplicates Z: 48 53.747 2.302 0.990 0.590 0.936 0.638 CB 1.678 48 residues pruned to eliminate duplicates Z: 47 46.068 2.254 0.988 0.552 0.913 0.630 CB 1.578 47 residues pruned to eliminate duplicates Z: 66 54.507 2.296 0.814 0.619 0.892 0.692 CB 1.625 66 residues pruned to eliminate duplicates Z: 46 44.710 2.289 0.913 0.556 0.867 0.622 CB 1.663 46 residues pruned to eliminate duplicates Z: 78 66.337 2.304 0.792 0.666 0.935 0.727 CB 1.679 78 residues pruned to eliminate duplicates Z: 7 7.536 1.747 0.456 0.519 1.000 1.000 CA 1.188 7 residues pruned to eliminate duplicates Z: 41 38.568 2.277 0.914 0.537 0.875 0.700 CB 1.542 41 residues pruned to eliminate duplicates Z: 80 65.523 2.265 0.830 0.653 0.924 0.671 CB 1.670 80 residues pruned to eliminate duplicates Z: 80 59.263 2.248 0.777 0.634 0.886 0.633 CB 1.661 80 residues pruned to eliminate duplicates Z: 79 62.472 2.279 0.749 0.657 0.923 0.667 CB 1.662 79 residues pruned to eliminate duplicates Z: 40 44.354 2.308 0.980 0.589 0.897 0.692 CB 1.590 40 residues pruned to eliminate duplicates Z: 63 57.953 2.313 0.786 0.640 0.935 0.694 CB 1.670 63 residues pruned to eliminate duplicates Z: 46 46.850 2.303 0.894 0.566 0.933 0.644 CB 1.610 46 residues pruned to eliminate duplicates Z: 14 21.363 2.225 0.568 0.594 0.923 0.462 CA 1.682 14 residues pruned to eliminate duplicates Z: 42 37.562 2.249 0.557 0.597 0.902 0.610 CB 1.693 42 residues pruned to eliminate duplicates Z: 77 64.680 2.304 0.797 0.666 0.921 0.737 CB 1.669 77 residues pruned to eliminate duplicates Z: 48 45.066 2.255 0.858 0.538 0.915 0.638 CB 1.652 48 residues pruned to eliminate duplicates Z: 23 33.884 2.252 0.815 0.595 0.955 0.591 CA 1.690 23 residues pruned to eliminate duplicates Z: 64 61.629 2.332 0.831 0.630 0.937 0.730 CB 1.718 64 residues pruned to eliminate duplicates Z: 54 46.681 2.292 0.912 0.551 0.849 0.566 CB 1.639 54 residues pruned to eliminate duplicates Z: 67 54.379 2.283 0.800 0.591 0.879 0.697 CB 1.699 67 residues pruned to eliminate duplicates Z: 85 55.354 2.258 0.750 0.535 0.905 0.583 CB 1.631 85 residues pruned to eliminate duplicates Z: 42 44.240 2.278 0.656 0.637 0.951 0.659 CB 1.693 42 residues pruned to eliminate duplicates Z: 25 25.114 2.156 0.837 0.515 0.875 0.583 CB 1.459 25 residues pruned to eliminate duplicates Z: 23 22.010 2.014 0.629 0.540 0.864 0.636 CA 1.592 23 residues pruned to eliminate duplicates Z: 49 41.433 2.207 0.626 0.624 0.896 0.604 CB 1.655 49 residues pruned to eliminate duplicates Z: 135 78.354 2.303 0.809 0.609 0.918 0.627 CB 1.595 136 residues pruned to eliminate duplicates Z: 6 4.055 1.354 0.616 0.421 1.000 0.400 CA 0.899 6 residues pruned to eliminate duplicates Z: 23 27.467 2.238 0.544 0.642 0.864 0.682 CB 1.718 23 residues pruned to eliminate duplicates Z: 20 36.727 2.339 0.777 0.717 0.947 0.737 CA 1.758 20 residues pruned to eliminate duplicates Z: 36 38.569 2.168 0.618 0.753 0.914 0.743 CB 1.623 35 residues pruned to eliminate duplicates Z: 6 5.423 1.819 0.453 0.382 1.000 0.600 CA 1.040 6 residues pruned to eliminate duplicates Z: 22 32.039 2.280 0.649 0.683 0.905 0.857 CB 1.737 22 residues pruned to eliminate duplicates Z: 49 41.603 2.160 0.679 0.666 0.854 0.667 CB 1.662 50 residues pruned to eliminate duplicates Z: 14 27.817 2.053 0.651 0.884 1.000 1.000 CB 1.644 14 residues pruned to eliminate duplicates Z: 42 44.486 2.274 0.717 0.631 0.902 0.707 CB 1.743 42 residues pruned to eliminate duplicates Z: 16 24.118 2.256 0.874 0.667 0.733 0.733 CA 1.720 16 residues pruned to eliminate duplicates Z: 77 53.030 2.216 0.767 0.592 0.882 0.684 CB 1.615 77 residues pruned to eliminate duplicates Z: 21 33.870 2.304 0.714 0.710 0.900 0.850 CB 1.760 21 residues pruned to eliminate duplicates Z: 22 31.343 2.252 0.554 0.713 0.952 0.810 CB 1.691 22 residues pruned to eliminate duplicates Z: 36 43.934 2.177 0.710 0.782 0.943 0.857 CB 1.650 36 residues pruned to eliminate duplicates Z: 24 28.097 2.173 0.729 0.612 0.913 0.652 CB 1.536 24 residues pruned to eliminate duplicates Z: 25 27.354 2.134 0.729 0.594 0.875 0.708 CB 1.580 25 residues pruned to eliminate duplicates Z: 36 35.915 2.165 0.612 0.758 0.886 0.686 CB 1.561 36 residues pruned to eliminate duplicates Z: 35 45.556 2.200 0.792 0.778 0.941 0.735 CB 1.647 34 residues pruned to eliminate duplicates Z: 29 36.999 2.104 0.608 0.839 0.964 0.821 CB 1.601 29 residues pruned to eliminate duplicates Z: 36 46.285 2.190 0.866 0.746 0.943 0.743 CB 1.630 36 residues pruned to eliminate duplicates Z: 17 21.924 1.939 0.413 0.861 1.000 0.688 CB 1.470 17 residues pruned to eliminate duplicates Z: 39 39.472 2.118 0.771 0.712 0.921 0.605 CB 1.530 39 residues pruned to eliminate duplicates Z: 16 25.230 1.980 0.793 0.870 0.933 0.667 CB 1.435 16 residues pruned to eliminate duplicates Z: 19 20.512 1.894 0.739 0.826 0.833 0.500 CB 1.328 19 residues pruned to eliminate duplicates Z: 18 22.527 1.955 0.743 0.752 0.941 0.529 CB 1.360 18 residues pruned to eliminate duplicates Z: 73 60.348 2.225 0.776 0.654 0.944 0.639 CB 1.652 73 residues pruned to eliminate duplicates Z: 16 27.692 2.020 0.780 0.867 1.000 0.733 CB 1.455 16 residues pruned to eliminate duplicates Z: 15 26.358 2.007 0.758 0.927 1.000 0.786 CB 1.399 15 residues pruned to eliminate duplicates Z: 15 31.928 2.004 1.001 0.944 1.000 0.429 CB 1.474 15 residues pruned to eliminate duplicates Z: 36 47.474 2.167 0.942 0.749 0.943 0.743 CB 1.618 36 residues pruned to eliminate duplicates Z: 19 17.420 1.799 0.688 0.727 0.889 0.500 CB 1.239 19 residues pruned to eliminate duplicates Z: 17 29.799 1.951 0.869 0.935 1.000 0.688 CB 1.424 17 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 147 CC for partial structure against native data = 42.46 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.408, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.461, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.563, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.577, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1220 peaks > 0.5 sigma used to seed fragment search Space for about 193 unique residues taking solvent into account 242 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 25.941 2.218 0.489 0.834 1.000 0.812 CB 1.471 B: 20 31.706 2.199 0.582 0.836 0.947 0.842 CB 1.652 C: 13 23.606 2.172 0.272 0.912 1.000 1.000 CA 1.747 D: 19 31.110 2.256 0.584 0.837 0.944 0.889 CB 1.625 19 residues pruned to eliminate duplicates E: 7 9.550 2.143 -0.010 0.762 1.000 0.833 CA 1.456 F: 17 28.556 2.239 0.398 0.891 0.938 0.750 CB 1.748 17 residues pruned to eliminate duplicates G: 7 9.226 2.196 0.094 0.724 0.833 0.833 CA 1.538 7 residues pruned to eliminate duplicates H: 7 15.899 2.195 0.549 0.750 1.000 1.000 CA 1.527 7 residues pruned to eliminate duplicates I: 16 24.389 2.200 0.659 0.795 0.933 0.733 CB 1.427 17 residues pruned to eliminate duplicates J: 9 9.959 1.755 0.571 0.723 0.875 0.875 CA 1.193 9 residues pruned to eliminate duplicates K: 14 19.649 2.136 0.470 0.828 0.923 0.923 CB 1.416 14 residues pruned to eliminate duplicates L: 18 34.485 2.343 0.512 0.836 1.000 0.765 CB 1.768 19 residues pruned to eliminate duplicates M: 10 18.251 2.068 0.552 0.764 0.889 0.778 CB 1.686 N: 14 27.280 2.077 0.648 0.883 1.000 0.923 CB 1.598 14 residues pruned to eliminate duplicates O: 7 19.462 2.452 0.550 0.890 0.833 0.667 CB 1.806 8 residues pruned to eliminate duplicates P: 15 35.905 2.238 0.838 0.923 1.000 0.929 CB 1.639 15 residues pruned to eliminate duplicates Q: 24 36.590 2.418 0.987 0.538 0.913 0.739 CB 1.676 R: 45 41.242 2.261 0.841 0.568 0.909 0.682 CB 1.539 25 residues pruned to eliminate duplicates S: 19 38.399 2.295 0.586 0.866 1.000 0.722 CB 1.821 19 residues pruned to eliminate duplicates T: 20 34.608 2.188 0.712 0.834 0.947 0.632 CB 1.677 20 residues pruned to eliminate duplicates U: 7 8.670 1.797 0.607 0.722 0.833 0.667 CA 1.204 7 residues pruned to eliminate duplicates V: 44 38.051 2.316 0.718 0.519 0.884 0.605 CB 1.620 31 residues pruned to eliminate duplicates W: 8 17.470 2.348 0.591 0.830 0.857 0.857 CB 1.551 8 residues pruned to eliminate duplicates X: 14 30.480 2.040 0.774 0.929 1.000 0.923 CA 1.635 13 residues pruned to eliminate duplicates Y: 66 44.675 2.243 0.830 0.507 0.877 0.554 CB 1.529 68 residues pruned to eliminate duplicates Z: 15 21.713 1.932 0.347 0.889 1.000 0.929 CB 1.605 15 residues pruned to eliminate duplicates Z: 74 50.047 2.252 0.780 0.554 0.890 0.603 CB 1.556 74 residues pruned to eliminate duplicates Z: 17 28.416 2.258 0.594 0.819 1.000 0.750 CB 1.496 17 residues pruned to eliminate duplicates Z: 9 13.876 2.199 0.147 0.865 0.875 0.875 CB 1.629 9 residues pruned to eliminate duplicates Z: 78 61.463 2.305 0.754 0.657 0.896 0.675 CB 1.671 58 residues pruned to eliminate duplicates Z: 41 41.802 2.246 0.858 0.578 0.900 0.600 CB 1.632 41 residues pruned to eliminate duplicates Z: 20 35.948 2.201 0.615 0.848 1.000 0.895 CB 1.721 20 residues pruned to eliminate duplicates Z: 21 27.813 2.105 0.532 0.803 0.950 0.650 CB 1.558 21 residues pruned to eliminate duplicates Z: 20 38.363 2.219 0.756 0.852 1.000 0.684 CB 1.670 19 residues pruned to eliminate duplicates Z: 9 18.475 2.183 0.543 0.837 0.875 0.750 CA 1.658 9 residues pruned to eliminate duplicates Z: 35 42.683 2.365 0.768 0.658 0.912 0.765 CB 1.659 29 residues pruned to eliminate duplicates Z: 9 26.423 2.157 0.861 0.902 1.000 0.750 CA 1.660 9 residues pruned to eliminate duplicates Z: 11 14.293 2.120 -0.085 0.880 1.000 0.800 CB 1.688 10 residues pruned to eliminate duplicates Z: 20 31.021 2.201 0.549 0.835 0.947 0.789 CB 1.650 21 residues pruned to eliminate duplicates Z: 9 22.184 2.152 0.628 0.896 1.000 1.000 CA 1.604 9 residues pruned to eliminate duplicates Z: 9 12.557 1.907 0.282 0.907 1.000 1.000 CB 1.290 9 residues pruned to eliminate duplicates Z: 80 66.436 2.265 0.844 0.658 0.937 0.696 CB 1.650 80 residues pruned to eliminate duplicates Z: 49 45.689 2.257 0.884 0.539 0.917 0.625 CB 1.629 49 residues pruned to eliminate duplicates Z: 17 28.044 2.224 0.561 0.819 1.000 0.625 CB 1.531 17 residues pruned to eliminate duplicates Z: 42 43.380 2.284 0.907 0.548 0.902 0.659 CB 1.644 42 residues pruned to eliminate duplicates Z: 87 71.475 2.320 0.895 0.606 0.919 0.663 CB 1.724 87 residues pruned to eliminate duplicates Z: 8 20.413 2.351 0.583 0.867 0.857 0.857 CB 1.770 8 residues pruned to eliminate duplicates Z: 7 14.218 2.113 0.568 0.790 1.000 0.833 CA 1.359 7 residues pruned to eliminate duplicates Z: 15 20.141 2.154 0.583 0.631 0.857 0.500 CA 1.629 15 residues pruned to eliminate duplicates Z: 57 44.079 2.118 0.587 0.682 0.946 0.661 CB 1.566 56 residues pruned to eliminate duplicates Z: 9 17.796 2.206 0.396 0.848 1.000 0.750 CB 1.516 9 residues pruned to eliminate duplicates Z: 8 20.773 2.010 0.713 0.873 1.000 0.857 CB 1.661 8 residues pruned to eliminate duplicates Z: 17 25.669 1.978 0.633 0.933 1.000 0.625 CB 1.387 18 residues pruned to eliminate duplicates Z: 14 33.276 2.101 0.883 0.873 1.000 0.692 CA 1.700 14 residues pruned to eliminate duplicates Z: 79 59.467 2.291 0.671 0.644 0.923 0.705 CB 1.666 79 residues pruned to eliminate duplicates Z: 22 23.422 2.125 0.666 0.552 0.810 0.524 CB 1.695 22 residues pruned to eliminate duplicates Z: 20 26.094 2.197 0.206 0.826 1.000 0.737 CB 1.703 20 residues pruned to eliminate duplicates Z: 15 28.943 2.006 0.915 0.886 1.000 0.714 CB 1.453 15 residues pruned to eliminate duplicates Z: 15 26.881 2.019 0.678 0.922 1.000 0.929 CB 1.491 15 residues pruned to eliminate duplicates Z: 14 29.008 2.069 0.688 0.892 1.000 0.923 CA 1.655 14 residues pruned to eliminate duplicates Z: 14 19.091 2.075 0.559 0.825 0.923 0.692 CB 1.338 14 residues pruned to eliminate duplicates Z: 20 37.907 2.189 0.765 0.872 1.000 0.842 CB 1.640 20 residues pruned to eliminate duplicates Z: 9 15.975 2.089 0.503 0.850 0.875 0.750 CA 1.523 9 residues pruned to eliminate duplicates Z: 48 51.011 2.286 0.873 0.567 0.979 0.660 CB 1.664 48 residues pruned to eliminate duplicates Z: 73 56.284 2.281 0.798 0.587 0.944 0.611 CB 1.575 73 residues pruned to eliminate duplicates Z: 41 38.987 2.242 0.925 0.551 0.900 0.500 CB 1.510 41 residues pruned to eliminate duplicates Z: 22 30.181 2.230 0.621 0.682 0.905 0.810 CB 1.703 22 residues pruned to eliminate duplicates Z: 34 37.792 2.348 0.635 0.667 0.909 0.697 CB 1.615 34 residues pruned to eliminate duplicates Z: 17 27.231 1.948 0.797 0.922 1.000 0.750 CB 1.368 17 residues pruned to eliminate duplicates Z: 36 28.277 2.173 0.640 0.505 0.886 0.543 CB 1.507 36 residues pruned to eliminate duplicates Z: 32 25.281 2.188 0.588 0.550 0.871 0.710 CB 1.429 32 residues pruned to eliminate duplicates Z: 14 31.484 2.065 0.829 0.922 1.000 0.923 CB 1.625 14 residues pruned to eliminate duplicates Z: 69 53.040 2.293 0.762 0.597 0.941 0.574 CB 1.541 68 residues pruned to eliminate duplicates Z: 70 52.080 2.281 0.715 0.585 0.928 0.638 CB 1.593 70 residues pruned to eliminate duplicates Z: 24 30.659 2.191 0.714 0.658 0.870 0.609 CB 1.691 24 residues pruned to eliminate duplicates Z: 13 9.869 1.739 0.863 0.342 0.833 0.500 CB 1.253 13 residues pruned to eliminate duplicates Z: 66 59.028 2.328 0.812 0.604 0.923 0.692 CB 1.703 66 residues pruned to eliminate duplicates Z: 14 29.885 2.079 0.873 0.850 1.000 0.846 CB 1.577 14 residues pruned to eliminate duplicates Z: 47 47.164 2.280 0.898 0.576 0.891 0.609 CB 1.675 47 residues pruned to eliminate duplicates Z: 10 8.988 1.929 0.686 0.522 1.000 0.444 CB 0.902 10 residues pruned to eliminate duplicates Z: 23 29.180 2.203 0.662 0.636 0.909 0.682 CA 1.645 23 residues pruned to eliminate duplicates Z: 10 7.359 1.478 0.268 0.750 1.000 0.778 CA 1.047 10 residues pruned to eliminate duplicates Z: 17 28.200 2.262 0.523 0.837 0.938 0.750 CB 1.632 17 residues pruned to eliminate duplicates Z: 17 19.773 1.884 0.405 0.938 1.000 1.000 CB 1.298 17 residues pruned to eliminate duplicates Z: 66 48.151 2.275 0.768 0.600 0.892 0.646 CB 1.513 66 residues pruned to eliminate duplicates Z: 22 30.961 2.248 0.695 0.667 0.952 0.810 CA 1.597 22 residues pruned to eliminate duplicates Z: 15 8.304 1.694 0.952 0.459 0.857 0.500 CB 0.816 15 residues pruned to eliminate duplicates Z: 14 24.886 1.981 0.642 0.922 1.000 0.846 CB 1.492 14 residues pruned to eliminate duplicates Z: 14 26.373 2.053 0.570 0.926 1.000 0.923 CA 1.591 14 residues pruned to eliminate duplicates Z: 7 4.794 1.698 0.628 0.604 0.833 0.333 CB 0.770 7 residues pruned to eliminate duplicates Z: 38 49.039 2.343 1.009 0.608 0.946 0.649 CB 1.634 38 residues pruned to eliminate duplicates Z: 17 26.177 1.970 0.789 0.943 0.938 0.750 CB 1.372 17 residues pruned to eliminate duplicates Z: 37 39.827 2.254 0.544 0.610 0.972 0.639 CB 1.768 37 residues pruned to eliminate duplicates Z: 13 35.536 2.201 0.976 0.920 1.000 0.750 CA 1.661 13 residues pruned to eliminate duplicates Z: 79 64.433 2.252 0.848 0.656 0.936 0.692 CB 1.620 79 residues pruned to eliminate duplicates Z: 81 59.546 2.225 0.804 0.634 0.938 0.675 CB 1.560 81 residues pruned to eliminate duplicates Z: 12 21.906 2.158 0.695 0.924 0.909 0.909 CB 1.395 12 residues pruned to eliminate duplicates Z: 18 26.808 2.219 0.626 0.788 0.824 0.706 CB 1.698 18 residues pruned to eliminate duplicates Z: 7 17.728 2.227 0.570 0.762 1.000 1.000 CA 1.640 7 residues pruned to eliminate duplicates Z: 16 24.728 1.968 0.625 0.925 1.000 0.800 CB 1.401 16 residues pruned to eliminate duplicates Z: 16 23.571 1.969 0.520 0.920 1.000 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 14 23.539 1.959 0.506 0.921 1.000 0.923 CA 1.558 14 residues pruned to eliminate duplicates Z: 20 34.184 2.195 0.575 0.837 1.000 0.789 CB 1.696 21 residues pruned to eliminate duplicates Z: 17 24.839 1.970 0.580 0.933 1.000 0.688 CB 1.393 17 residues pruned to eliminate duplicates Z: 17 24.049 1.960 0.579 0.919 1.000 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 41 40.966 2.280 0.856 0.571 0.900 0.625 CB 1.588 41 residues pruned to eliminate duplicates Z: 78 65.675 2.302 0.820 0.651 0.935 0.649 CB 1.660 78 residues pruned to eliminate duplicates Z: 7 10.182 1.932 0.380 0.748 1.000 1.000 CA 1.249 7 residues pruned to eliminate duplicates Z: 25 27.578 2.145 0.569 0.631 0.875 0.667 CB 1.690 25 residues pruned to eliminate duplicates Z: 14 22.273 2.068 0.447 0.897 0.923 0.923 CB 1.601 14 residues pruned to eliminate duplicates Z: 98 63.707 2.304 0.728 0.582 0.897 0.629 CB 1.674 98 residues pruned to eliminate duplicates Z: 27 35.357 2.342 0.520 0.686 1.000 0.846 CB 1.642 27 residues pruned to eliminate duplicates Z: 19 32.382 2.406 0.575 0.724 0.944 0.778 CB 1.743 19 residues pruned to eliminate duplicates Z: 35 33.328 2.227 0.720 0.553 0.941 0.588 CB 1.505 35 residues pruned to eliminate duplicates Z: 10 21.916 2.227 0.398 0.887 1.000 0.667 CB 1.691 10 residues pruned to eliminate duplicates Z: 8 10.526 1.746 0.481 0.850 1.000 0.714 CA 1.140 8 residues pruned to eliminate duplicates Z: 44 43.715 2.341 0.919 0.557 0.860 0.674 CB 1.631 44 residues pruned to eliminate duplicates Z: 8 24.460 2.258 0.889 0.858 1.000 0.857 CB 1.597 8 residues pruned to eliminate duplicates Z: 16 31.905 2.286 0.904 0.914 0.933 0.800 CB 1.434 16 residues pruned to eliminate duplicates Z: 31 32.497 2.239 0.602 0.635 0.967 0.700 CB 1.508 31 residues pruned to eliminate duplicates Z: 19 37.997 2.257 0.680 0.872 1.000 0.833 CB 1.722 19 residues pruned to eliminate duplicates Z: 20 30.551 2.162 0.510 0.836 1.000 0.684 CB 1.607 20 residues pruned to eliminate duplicates Z: 14 23.054 1.983 0.631 0.811 1.000 0.769 CB 1.508 14 residues pruned to eliminate duplicates Z: 45 46.574 2.290 0.786 0.597 0.932 0.545 CB 1.679 45 residues pruned to eliminate duplicates Z: 19 32.770 2.252 0.517 0.851 1.000 0.889 CB 1.675 19 residues pruned to eliminate duplicates Z: 34 24.052 1.998 0.577 0.484 0.848 0.424 CB 1.592 34 residues pruned to eliminate duplicates Z: 18 16.617 1.860 1.208 0.321 0.882 0.588 CB 1.355 18 residues pruned to eliminate duplicates Z: 17 25.322 1.941 0.740 0.932 1.000 0.812 CB 1.309 17 residues pruned to eliminate duplicates Z: 18 37.457 2.181 1.109 0.943 0.941 0.824 CB 1.454 18 residues pruned to eliminate duplicates Z: 16 19.162 1.961 0.297 0.935 1.000 0.933 CB 1.356 16 residues pruned to eliminate duplicates Z: 101 58.608 2.206 0.683 0.599 0.910 0.650 CB 1.578 101 residues pruned to eliminate duplicates Z: 14 10.342 1.777 0.372 0.458 0.923 0.538 CB 1.331 14 residues pruned to eliminate duplicates Z: 17 27.092 1.987 0.627 0.949 1.000 0.750 CB 1.446 17 residues pruned to eliminate duplicates Z: 12 22.228 2.087 0.381 0.934 1.000 0.909 CA 1.621 12 residues pruned to eliminate duplicates Z: 12 20.036 2.068 0.623 0.919 0.909 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 34 38.994 2.315 0.940 0.567 0.879 0.576 CB 1.612 34 residues pruned to eliminate duplicates Z: 21 26.910 2.222 0.437 0.714 0.900 0.850 CA 1.724 21 residues pruned to eliminate duplicates Z: 8 4.142 1.886 0.613 0.369 0.571 0.429 CB 1.036 8 residues pruned to eliminate duplicates Z: 39 31.956 2.152 0.647 0.514 0.947 0.579 CB 1.522 39 residues pruned to eliminate duplicates Z: 16 22.278 1.976 0.584 0.919 0.933 0.667 CB 1.387 16 residues pruned to eliminate duplicates Z: 17 25.964 1.963 0.707 0.917 1.000 0.750 CB 1.367 17 residues pruned to eliminate duplicates Z: 17 27.352 1.934 0.784 0.934 1.000 0.625 CB 1.382 17 residues pruned to eliminate duplicates Z: 24 17.089 2.042 0.718 0.360 0.870 0.435 CB 1.358 24 residues pruned to eliminate duplicates Z: 20 24.379 2.181 0.623 0.578 0.895 0.526 CB 1.638 20 residues pruned to eliminate duplicates Z: 9 11.078 2.104 -0.179 0.905 1.000 1.000 CB 1.614 9 residues pruned to eliminate duplicates Z: 10 9.274 1.937 0.666 0.389 0.778 0.444 CB 1.386 10 residues pruned to eliminate duplicates Z: 16 6.919 1.747 0.332 0.485 0.867 0.667 CB 0.899 16 residues pruned to eliminate duplicates Z: 16 13.129 1.892 0.705 0.542 0.867 0.600 CB 1.163 16 residues pruned to eliminate duplicates Z: 8 13.966 2.191 0.409 0.823 0.857 0.571 CB 1.507 8 residues pruned to eliminate duplicates Z: 7 20.071 2.403 1.081 0.638 1.000 0.667 CB 1.440 7 residues pruned to eliminate duplicates Z: 64 46.987 2.298 0.698 0.572 0.905 0.667 CB 1.565 64 residues pruned to eliminate duplicates Z: 28 37.805 2.304 0.630 0.669 1.000 0.778 CB 1.657 28 residues pruned to eliminate duplicates Z: 14 22.597 2.020 0.483 0.869 1.000 0.923 CB 1.528 14 residues pruned to eliminate duplicates Z: 12 24.611 2.134 0.600 0.907 0.909 0.909 CA 1.699 12 residues pruned to eliminate duplicates Z: 45 38.042 2.249 0.663 0.600 0.909 0.705 CB 1.534 45 residues pruned to eliminate duplicates Z: 72 52.568 2.281 0.716 0.577 0.944 0.606 CB 1.569 72 residues pruned to eliminate duplicates Z: 59 54.769 2.303 0.735 0.614 0.914 0.655 CA 1.768 59 residues pruned to eliminate duplicates Z: 12 17.456 2.187 0.541 0.722 0.909 0.636 CB 1.406 12 residues pruned to eliminate duplicates Z: 14 21.950 2.116 0.381 0.847 1.000 0.846 CB 1.546 14 residues pruned to eliminate duplicates Z: 17 23.594 2.234 0.796 0.529 0.875 0.625 CB 1.633 17 residues pruned to eliminate duplicates Z: 12 21.681 2.106 0.376 0.897 1.000 0.727 CA 1.615 12 residues pruned to eliminate duplicates Z: 13 24.049 2.038 0.613 0.887 1.000 0.750 CB 1.523 13 residues pruned to eliminate duplicates Z: 12 8.288 1.981 0.234 0.567 0.909 0.364 CB 1.054 12 residues pruned to eliminate duplicates Z: 16 28.093 2.206 0.470 0.886 1.000 0.733 CB 1.614 16 residues pruned to eliminate duplicates Z: 14 29.038 2.240 0.926 0.808 0.923 0.462 CB 1.546 14 residues pruned to eliminate duplicates Z: 59 55.839 2.305 0.898 0.565 0.948 0.672 CB 1.659 59 residues pruned to eliminate duplicates Z: 24 16.395 1.997 0.599 0.471 0.913 0.652 CB 1.208 24 residues pruned to eliminate duplicates Z: 14 25.751 2.091 0.688 0.901 1.000 0.538 CB 1.445 14 residues pruned to eliminate duplicates Z: 77 57.807 2.298 0.927 0.544 0.921 0.605 CB 1.557 77 residues pruned to eliminate duplicates Z: 56 45.128 2.223 0.598 0.686 0.855 0.691 CB 1.690 56 residues pruned to eliminate duplicates Z: 9 7.845 1.805 0.189 0.826 1.000 0.875 CB 0.975 9 residues pruned to eliminate duplicates Z: 13 13.250 1.868 0.596 0.596 1.000 0.417 CB 1.171 13 residues pruned to eliminate duplicates Z: 23 30.629 2.326 0.413 0.695 0.955 0.773 CB 1.741 23 residues pruned to eliminate duplicates Z: 30 23.054 2.037 0.825 0.498 0.931 0.655 CB 1.239 30 residues pruned to eliminate duplicates Z: 19 33.805 2.365 0.924 0.627 1.000 0.778 CB 1.554 19 residues pruned to eliminate duplicates Z: 30 33.585 2.259 0.563 0.609 0.931 0.724 CB 1.711 30 residues pruned to eliminate duplicates Z: 49 32.806 2.163 0.653 0.582 0.896 0.583 CB 1.367 49 residues pruned to eliminate duplicates Z: 32 38.024 2.239 0.877 0.573 0.935 0.645 CB 1.619 32 residues pruned to eliminate duplicates Z: 31 35.762 2.286 0.840 0.574 0.933 0.633 CB 1.548 31 residues pruned to eliminate duplicates Z: 6 2.226 1.865 0.534 0.124 0.800 0.600 CB 0.697 6 residues pruned to eliminate duplicates Z: 9 4.989 1.826 0.366 0.250 0.750 0.250 CB 1.258 9 residues pruned to eliminate duplicates Z: 17 23.857 1.934 0.666 0.907 1.000 0.562 CB 1.316 17 residues pruned to eliminate duplicates Z: 79 61.890 2.251 0.757 0.664 0.936 0.718 CB 1.626 79 residues pruned to eliminate duplicates Z: 26 29.386 2.181 0.739 0.608 0.880 0.560 CB 1.589 26 residues pruned to eliminate duplicates Z: 17 30.421 2.265 0.904 0.747 0.938 0.750 CB 1.508 17 residues pruned to eliminate duplicates Z: 11 12.504 1.990 0.284 0.701 0.900 0.800 CB 1.432 11 residues pruned to eliminate duplicates Z: 38 35.341 2.265 0.810 0.564 0.865 0.595 CB 1.540 38 residues pruned to eliminate duplicates Z: 16 24.851 2.074 0.554 0.850 1.000 0.800 CB 1.475 16 residues pruned to eliminate duplicates Z: 32 34.209 2.170 0.794 0.609 0.935 0.645 CB 1.522 32 residues pruned to eliminate duplicates Z: 7 4.067 1.496 0.795 0.401 0.833 0.667 CA 0.823 7 residues pruned to eliminate duplicates Z: 80 60.291 2.262 0.724 0.649 0.911 0.696 CB 1.660 80 residues pruned to eliminate duplicates Z: 31 33.921 2.301 0.610 0.580 0.933 0.667 CB 1.659 31 residues pruned to eliminate duplicates Z: 54 49.018 2.331 0.722 0.546 0.962 0.642 CB 1.667 54 residues pruned to eliminate duplicates Z: 22 21.832 2.118 0.935 0.598 0.810 0.619 CB 1.307 22 residues pruned to eliminate duplicates Z: 71 58.611 2.221 0.659 0.668 0.943 0.700 CB 1.725 71 residues pruned to eliminate duplicates Z: 6 5.418 1.489 0.316 0.653 1.000 0.600 N 1.073 6 residues pruned to eliminate duplicates Z: 11 15.562 2.256 0.865 0.391 0.900 0.500 CB 1.459 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 33 52.622 2.451 0.853 0.696 0.969 0.688 CB 1.767 33 residues pruned to eliminate duplicates Z: 27 34.756 2.356 0.606 0.628 0.962 0.692 CB 1.661 27 residues pruned to eliminate duplicates Z: 42 37.659 2.251 0.637 0.607 0.927 0.585 CB 1.556 42 residues pruned to eliminate duplicates Z: 34 37.924 2.420 0.534 0.634 0.909 0.606 CB 1.724 34 residues pruned to eliminate duplicates Z: 34 43.017 2.405 0.680 0.634 0.970 0.606 CB 1.686 34 residues pruned to eliminate duplicates Z: 40 30.053 2.136 0.579 0.591 0.897 0.667 CB 1.458 40 residues pruned to eliminate duplicates Z: 36 45.474 2.378 0.771 0.645 0.943 0.600 CB 1.691 36 residues pruned to eliminate duplicates Z: 36 42.332 2.381 0.750 0.631 0.943 0.486 CB 1.610 36 residues pruned to eliminate duplicates Z: 34 41.055 2.419 0.790 0.635 0.879 0.667 CB 1.654 34 residues pruned to eliminate duplicates Z: 40 36.773 2.324 0.602 0.586 0.923 0.590 CB 1.578 40 residues pruned to eliminate duplicates Z: 35 42.315 2.371 0.702 0.635 0.971 0.647 CB 1.632 35 residues pruned to eliminate duplicates Z: 35 38.368 2.390 0.574 0.661 0.941 0.676 CB 1.601 35 residues pruned to eliminate duplicates Z: 36 42.222 2.318 0.680 0.644 0.971 0.629 CB 1.649 36 residues pruned to eliminate duplicates Z: 36 38.015 2.333 0.728 0.637 0.886 0.600 CB 1.583 36 residues pruned to eliminate duplicates Z: 35 36.365 2.376 0.550 0.626 0.912 0.647 CB 1.650 35 residues pruned to eliminate duplicates Z: 80 51.295 2.201 0.778 0.554 0.899 0.570 CB 1.557 80 residues pruned to eliminate duplicates Z: 34 45.491 2.421 0.795 0.654 0.939 0.606 CB 1.681 34 residues pruned to eliminate duplicates Z: 63 44.152 2.264 0.578 0.617 0.903 0.532 CB 1.557 63 residues pruned to eliminate duplicates Z: 37 37.705 2.294 0.611 0.605 0.917 0.667 CB 1.679 37 residues pruned to eliminate duplicates Z: 36 36.672 2.318 0.632 0.646 0.943 0.629 CB 1.517 36 residues pruned to eliminate duplicates Z: 36 39.598 2.347 0.712 0.636 0.914 0.657 CB 1.604 36 residues pruned to eliminate duplicates Z: 70 46.505 2.311 0.596 0.559 0.899 0.594 CB 1.595 70 residues pruned to eliminate duplicates Z: 27 39.589 2.426 0.634 0.628 1.000 0.615 CB 1.737 27 residues pruned to eliminate duplicates Z: 35 46.288 2.393 0.760 0.630 0.941 0.676 CB 1.772 35 residues pruned to eliminate duplicates Z: 73 47.053 2.260 0.668 0.560 0.875 0.681 CB 1.585 73 residues pruned to eliminate duplicates Z: 37 37.256 2.345 0.641 0.623 0.889 0.694 CB 1.616 37 residues pruned to eliminate duplicates Z: 41 38.460 2.281 0.697 0.608 0.925 0.625 CB 1.532 41 residues pruned to eliminate duplicates Z: 37 39.767 2.294 0.706 0.624 0.917 0.583 CB 1.644 37 residues pruned to eliminate duplicates Z: 36 42.701 2.323 0.695 0.644 0.971 0.657 CB 1.649 36 residues pruned to eliminate duplicates Z: 79 50.772 2.250 0.700 0.538 0.923 0.603 CB 1.569 79 residues pruned to eliminate duplicates Z: 43 37.049 2.246 0.650 0.610 0.952 0.714 CB 1.459 43 residues pruned to eliminate duplicates Z: 40 39.281 2.348 0.664 0.613 0.897 0.667 CB 1.611 40 residues pruned to eliminate duplicates Z: 62 52.009 2.293 0.692 0.629 0.951 0.639 CB 1.599 62 residues pruned to eliminate duplicates Z: 9 16.093 2.336 0.791 0.762 0.750 0.750 CB 1.437 9 residues pruned to eliminate duplicates Z: 43 35.695 2.273 0.672 0.584 0.881 0.619 CB 1.518 42 residues pruned to eliminate duplicates Z: 6 3.889 1.503 0.542 0.417 0.800 0.800 C 1.023 6 residues pruned to eliminate duplicates Z: 36 37.138 2.228 0.753 0.512 0.971 0.629 CB 1.635 36 residues pruned to eliminate duplicates Z: 64 51.109 2.343 0.686 0.612 0.937 0.683 CB 1.566 65 residues pruned to eliminate duplicates Z: 7 3.234 1.448 0.473 0.413 0.667 0.500 CA 1.016 7 residues pruned to eliminate duplicates Z: 47 30.658 2.083 0.691 0.471 0.935 0.609 CB 1.413 47 residues pruned to eliminate duplicates Z: 79 49.473 2.240 0.680 0.547 0.936 0.679 CB 1.520 79 residues pruned to eliminate duplicates Z: 13 16.657 2.184 0.114 0.895 1.000 0.917 CB 1.417 13 residues pruned to eliminate duplicates Z: 36 34.525 2.223 0.776 0.511 0.971 0.600 CB 1.505 36 residues pruned to eliminate duplicates Z: 72 51.930 2.290 0.744 0.575 0.930 0.577 CB 1.545 72 residues pruned to eliminate duplicates Z: 79 53.426 2.244 0.817 0.550 0.923 0.628 CB 1.531 79 residues pruned to eliminate duplicates Z: 16 30.093 2.289 0.720 0.807 1.000 0.467 CB 1.510 16 residues pruned to eliminate duplicates Z: 81 48.831 2.186 0.713 0.541 0.925 0.613 CB 1.514 80 residues pruned to eliminate duplicates Z: 14 33.296 2.393 0.861 0.816 1.000 0.538 CB 1.576 14 residues pruned to eliminate duplicates Z: 48 35.039 2.079 0.973 0.468 0.915 0.553 CB 1.406 48 residues pruned to eliminate duplicates Z: 40 31.619 2.093 0.879 0.500 0.872 0.538 CB 1.477 40 residues pruned to eliminate duplicates Z: 42 36.035 2.166 0.900 0.466 0.951 0.634 CB 1.488 42 residues pruned to eliminate duplicates Z: 123 64.943 2.209 0.708 0.568 0.918 0.656 CB 1.588 123 residues pruned to eliminate duplicates Z: 54 41.683 2.229 0.919 0.505 0.943 0.660 CB 1.412 54 residues pruned to eliminate duplicates Z: 47 31.043 2.070 0.729 0.465 0.913 0.609 CB 1.450 47 residues pruned to eliminate duplicates Z: 15 10.553 2.031 0.837 0.298 0.786 0.357 CB 1.206 15 residues pruned to eliminate duplicates Z: 72 53.199 2.308 0.688 0.597 0.944 0.648 CB 1.566 72 residues pruned to eliminate duplicates Z: 40 33.611 2.156 0.821 0.494 0.949 0.615 CB 1.454 40 residues pruned to eliminate duplicates Z: 73 53.790 2.289 0.773 0.585 0.931 0.597 CB 1.547 73 residues pruned to eliminate duplicates Z: 38 29.839 2.165 0.754 0.486 0.892 0.568 CB 1.470 38 residues pruned to eliminate duplicates Z: 132 71.549 2.307 0.653 0.572 0.916 0.611 CB 1.669 132 residues pruned to eliminate duplicates Z: 67 45.352 2.302 0.685 0.581 0.848 0.652 CB 1.569 69 residues pruned to eliminate duplicates Z: 6 3.420 1.489 0.710 0.303 0.800 0.600 CA 0.935 6 residues pruned to eliminate duplicates Z: 84 53.145 2.249 0.758 0.521 0.892 0.627 CB 1.621 84 residues pruned to eliminate duplicates Z: 24 45.840 2.411 1.132 0.578 1.000 0.783 CB 1.724 24 residues pruned to eliminate duplicates Z: 48 49.917 2.285 0.942 0.575 0.915 0.553 CB 1.668 48 residues pruned to eliminate duplicates Z: 41 37.931 2.285 0.900 0.520 0.875 0.600 CB 1.548 41 residues pruned to eliminate duplicates Z: 67 58.360 2.318 0.834 0.588 0.909 0.667 CB 1.709 67 residues pruned to eliminate duplicates Z: 47 39.974 2.229 0.832 0.515 0.870 0.609 CB 1.635 47 residues pruned to eliminate duplicates Z: 89 60.634 2.274 0.842 0.551 0.909 0.602 CB 1.616 89 residues pruned to eliminate duplicates Z: 66 57.783 2.313 0.875 0.608 0.908 0.631 CB 1.644 66 residues pruned to eliminate duplicates Z: 95 72.002 2.337 0.877 0.594 0.904 0.649 CB 1.711 95 residues pruned to eliminate duplicates Z: 80 62.032 2.262 0.787 0.655 0.899 0.608 CB 1.664 80 residues pruned to eliminate duplicates Z: 61 46.007 2.276 0.903 0.544 0.867 0.583 CB 1.516 34 residues pruned to eliminate duplicates Z: 6 4.323 1.558 0.589 0.220 1.000 0.800 CA 1.085 6 residues pruned to eliminate duplicates Z: 80 62.274 2.272 0.734 0.666 0.924 0.747 CB 1.651 80 residues pruned to eliminate duplicates Z: 65 61.514 2.349 0.847 0.601 0.922 0.641 CB 1.747 66 residues pruned to eliminate duplicates Z: 6 4.491 1.659 0.395 0.446 0.800 0.600 C 1.146 6 residues pruned to eliminate duplicates Z: 64 61.859 2.369 0.788 0.626 0.921 0.683 CB 1.775 64 residues pruned to eliminate duplicates Z: 47 43.445 2.329 0.734 0.551 0.891 0.696 CB 1.694 47 residues pruned to eliminate duplicates Z: 82 60.671 2.250 0.710 0.639 0.938 0.691 CB 1.640 82 residues pruned to eliminate duplicates Z: 133 73.155 2.318 0.708 0.583 0.909 0.674 CB 1.633 133 residues pruned to eliminate duplicates Z: 44 44.236 2.273 0.920 0.581 0.884 0.674 CB 1.618 44 residues pruned to eliminate duplicates Z: 45 41.049 2.271 0.970 0.505 0.864 0.614 CB 1.593 45 residues pruned to eliminate duplicates Z: 56 45.990 2.179 0.573 0.685 0.927 0.673 CB 1.647 56 residues pruned to eliminate duplicates Z: 78 66.228 2.309 0.792 0.661 0.922 0.649 CB 1.705 78 residues pruned to eliminate duplicates Z: 9 12.888 1.881 0.550 0.694 1.000 0.625 CA 1.309 9 residues pruned to eliminate duplicates Z: 64 60.313 2.347 0.799 0.603 0.952 0.746 CB 1.713 64 residues pruned to eliminate duplicates Z: 77 60.715 2.253 0.809 0.631 0.921 0.684 CB 1.641 77 residues pruned to eliminate duplicates Z: 46 41.256 2.274 0.871 0.533 0.889 0.622 CB 1.574 46 residues pruned to eliminate duplicates Z: 42 40.226 2.233 0.600 0.604 0.927 0.659 CA 1.718 42 residues pruned to eliminate duplicates Z: 78 63.741 2.308 0.810 0.642 0.909 0.675 CB 1.675 78 residues pruned to eliminate duplicates Z: 80 61.441 2.261 0.819 0.671 0.886 0.709 CB 1.620 80 residues pruned to eliminate duplicates Z: 32 23.687 2.074 0.648 0.461 0.839 0.516 CA 1.544 32 residues pruned to eliminate duplicates Z: 21 16.859 2.181 0.643 0.416 0.750 0.500 CB 1.531 21 residues pruned to eliminate duplicates Z: 64 60.172 2.348 0.806 0.626 0.921 0.683 CB 1.724 64 residues pruned to eliminate duplicates Z: 6 4.074 1.870 0.928 0.274 0.600 0.400 CA 1.088 6 residues pruned to eliminate duplicates Z: 23 27.662 2.236 0.642 0.624 0.864 0.727 CB 1.654 23 residues pruned to eliminate duplicates Z: 34 41.716 2.214 0.642 0.786 0.939 0.758 CB 1.654 34 residues pruned to eliminate duplicates Z: 67 49.419 2.277 0.748 0.540 0.894 0.606 CB 1.645 67 residues pruned to eliminate duplicates Z: 63 60.047 2.361 0.848 0.627 0.919 0.726 CB 1.687 63 residues pruned to eliminate duplicates Z: 24 28.040 2.243 0.546 0.622 0.870 0.696 CB 1.728 24 residues pruned to eliminate duplicates Z: 68 58.269 2.306 0.799 0.604 0.940 0.657 CB 1.653 68 residues pruned to eliminate duplicates Z: 21 35.261 2.274 0.890 0.685 0.900 0.800 CB 1.720 21 residues pruned to eliminate duplicates Z: 80 70.847 2.261 0.933 0.661 0.949 0.709 CB 1.655 80 residues pruned to eliminate duplicates Z: 35 42.477 2.219 0.731 0.767 0.941 0.706 CB 1.590 35 residues pruned to eliminate duplicates Z: 23 32.440 2.239 0.758 0.679 0.909 0.682 CB 1.640 23 residues pruned to eliminate duplicates Z: 100 67.009 2.288 0.875 0.585 0.909 0.616 CB 1.591 64 residues pruned to eliminate duplicates Z: 14 32.559 2.052 1.043 0.883 1.000 0.538 CB 1.557 14 residues pruned to eliminate duplicates Z: 35 42.720 2.214 0.733 0.790 0.912 0.794 CB 1.624 35 residues pruned to eliminate duplicates Z: 79 63.862 2.281 0.808 0.661 0.936 0.692 CB 1.614 79 residues pruned to eliminate duplicates Z: 36 43.391 2.212 0.802 0.753 0.886 0.714 CB 1.658 36 residues pruned to eliminate duplicates Z: 72 57.422 2.257 0.770 0.654 0.915 0.662 CB 1.614 72 residues pruned to eliminate duplicates Z: 83 60.801 2.222 0.866 0.623 0.915 0.634 CB 1.577 83 residues pruned to eliminate duplicates Z: 62 48.159 2.184 0.679 0.617 0.918 0.557 CB 1.640 62 residues pruned to eliminate duplicates Z: 18 22.549 1.880 0.698 0.818 1.000 0.529 CB 1.300 18 residues pruned to eliminate duplicates Z: 15 23.225 2.125 0.578 0.854 0.929 0.714 CB 1.472 15 residues pruned to eliminate duplicates Z: 17 20.436 1.955 0.650 0.817 0.938 0.812 CB 1.283 17 residues pruned to eliminate duplicates Z: 17 21.883 1.931 0.789 0.808 0.938 0.625 CB 1.291 17 residues pruned to eliminate duplicates Z: 17 23.602 2.014 0.693 0.783 0.938 0.500 CB 1.439 17 residues pruned to eliminate duplicates Z: 18 25.154 2.008 0.976 0.821 0.882 0.647 CB 1.318 18 residues pruned to eliminate duplicates Z: 18 22.167 1.977 0.955 0.805 0.882 0.471 CB 1.208 18 residues pruned to eliminate duplicates Z: 18 24.860 2.001 0.743 0.764 0.941 0.529 CB 1.453 18 residues pruned to eliminate duplicates Z: 16 28.115 1.971 0.834 0.933 1.000 0.933 CB 1.401 16 residues pruned to eliminate duplicates Z: 18 23.679 1.931 0.838 0.797 0.882 0.588 CB 1.413 18 residues pruned to eliminate duplicates Z: 19 20.644 1.953 0.652 0.744 0.944 0.667 CB 1.284 19 residues pruned to eliminate duplicates Z: 35 48.567 2.226 0.839 0.790 0.971 0.765 CB 1.625 35 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 93 B: 29 CC for partial structure against native data = 32.11 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.414, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1265 peaks > 0.5 sigma used to seed fragment search Space for about 193 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 26.089 2.278 0.484 0.727 1.000 0.750 CB 1.572 B: 13 21.217 2.272 0.415 0.823 0.917 0.750 CB 1.571 12 residues pruned to eliminate duplicates C: 7 11.086 2.190 -0.014 0.803 1.000 1.000 CA 1.609 D: 14 24.602 2.084 0.368 0.908 1.000 1.000 CA 1.699 E: 17 37.357 2.382 0.735 0.795 1.000 0.688 CB 1.745 17 residues pruned to eliminate duplicates F: 8 7.922 1.839 0.148 0.723 1.000 0.429 CA 1.159 7 residues pruned to eliminate duplicates G: 8 8.122 2.051 0.099 0.673 0.857 0.714 CB 1.355 7 residues pruned to eliminate duplicates H: 17 30.015 2.356 0.524 0.759 1.000 0.688 CB 1.660 17 residues pruned to eliminate duplicates I: 9 11.446 1.714 0.486 0.762 1.000 1.000 CA 1.260 9 residues pruned to eliminate duplicates J: 41 35.401 2.156 0.813 0.486 0.925 0.600 CB 1.570 18 residues pruned to eliminate duplicates K: 13 30.305 2.214 0.729 0.859 1.000 0.917 CB 1.682 14 residues pruned to eliminate duplicates L: 13 28.379 2.182 0.636 0.928 1.000 1.000 CB 1.607 13 residues pruned to eliminate duplicates M: 7 11.136 1.969 0.110 0.848 1.000 0.667 CB 1.544 7 residues pruned to eliminate duplicates N: 15 24.093 1.989 0.629 0.883 0.929 0.857 CA 1.547 15 residues pruned to eliminate duplicates O: 9 18.942 2.232 0.345 0.880 1.000 1.000 CA 1.616 P: 8 9.551 1.991 0.273 0.731 0.857 0.857 CB 1.350 8 residues pruned to eliminate duplicates Q: 42 38.163 2.283 0.865 0.535 0.878 0.634 CB 1.540 9 residues pruned to eliminate duplicates R: 63 48.479 2.300 0.675 0.544 0.887 0.581 CB 1.725 54 residues pruned to eliminate duplicates S: 13 30.461 2.267 0.513 0.928 1.000 1.000 CA 1.795 13 residues pruned to eliminate duplicates T: 13 27.520 2.232 0.767 0.856 0.917 0.667 CB 1.620 13 residues pruned to eliminate duplicates U: 17 25.191 2.346 0.415 0.759 0.875 0.562 CB 1.721 17 residues pruned to eliminate duplicates V: 45 42.263 2.318 0.850 0.556 0.886 0.659 CB 1.588 45 residues pruned to eliminate duplicates W: 12 19.361 1.951 0.602 0.899 0.909 0.727 CB 1.469 X: 45 44.209 2.357 0.877 0.552 0.886 0.682 CB 1.615 45 residues pruned to eliminate duplicates Y: 10 18.706 2.046 0.561 0.841 1.000 0.667 CA 1.455 9 residues pruned to eliminate duplicates Z: 15 21.509 2.027 0.440 0.876 0.929 0.929 CB 1.541 15 residues pruned to eliminate duplicates Z: 9 19.439 2.256 0.437 0.850 1.000 0.625 CB 1.571 9 residues pruned to eliminate duplicates Z: 48 45.097 2.325 0.822 0.577 0.915 0.596 CB 1.575 48 residues pruned to eliminate duplicates Z: 13 35.705 2.268 0.793 0.879 1.000 0.833 CA 1.837 14 residues pruned to eliminate duplicates Z: 56 47.314 2.248 0.636 0.686 0.927 0.673 CB 1.577 39 residues pruned to eliminate duplicates Z: 18 21.642 1.977 0.441 0.857 0.941 0.765 CB 1.443 12 residues pruned to eliminate duplicates Z: 44 43.785 2.385 0.807 0.553 0.860 0.628 CB 1.709 44 residues pruned to eliminate duplicates Z: 48 30.530 2.123 0.716 0.450 0.872 0.532 CB 1.475 45 residues pruned to eliminate duplicates Z: 15 19.745 1.996 0.364 0.892 0.929 0.929 CB 1.500 15 residues pruned to eliminate duplicates Z: 14 28.879 2.081 0.681 0.939 1.000 1.000 CA 1.590 14 residues pruned to eliminate duplicates Z: 7 13.473 2.204 0.191 0.802 1.000 0.833 CA 1.608 7 residues pruned to eliminate duplicates Z: 9 10.558 1.706 0.679 0.496 1.000 0.625 CA 1.308 9 residues pruned to eliminate duplicates Z: 47 44.572 2.307 0.929 0.536 0.848 0.609 CB 1.681 47 residues pruned to eliminate duplicates Z: 14 31.152 2.128 0.787 0.931 1.000 0.846 CA 1.588 14 residues pruned to eliminate duplicates Z: 14 31.873 2.126 0.780 0.913 1.000 0.923 CB 1.653 14 residues pruned to eliminate duplicates Z: 41 41.826 2.271 0.806 0.576 0.950 0.550 CB 1.577 41 residues pruned to eliminate duplicates Z: 17 28.198 1.985 0.749 0.942 1.000 0.875 CB 1.408 18 residues pruned to eliminate duplicates Z: 17 23.826 1.996 0.586 0.933 1.000 0.875 CB 1.313 17 residues pruned to eliminate duplicates Z: 100 60.006 2.307 0.759 0.542 0.879 0.586 CB 1.622 100 residues pruned to eliminate duplicates Z: 7 14.006 1.971 0.526 0.875 1.000 1.000 CA 1.383 7 residues pruned to eliminate duplicates Z: 14 22.314 2.098 0.505 0.911 0.923 0.846 CB 1.504 14 residues pruned to eliminate duplicates Z: 50 37.036 2.220 0.813 0.526 0.878 0.551 CB 1.460 50 residues pruned to eliminate duplicates Z: 14 30.843 2.091 0.745 0.882 1.000 0.846 CB 1.696 14 residues pruned to eliminate duplicates Z: 14 23.007 2.159 0.714 0.897 0.923 0.538 CB 1.338 14 residues pruned to eliminate duplicates Z: 19 21.932 1.946 0.469 0.859 1.000 0.944 CB 1.330 18 residues pruned to eliminate duplicates Z: 16 34.011 2.382 0.722 0.823 1.000 0.800 CB 1.619 16 residues pruned to eliminate duplicates Z: 9 20.430 2.291 0.669 0.822 0.875 0.875 CB 1.634 10 residues pruned to eliminate duplicates Z: 10 12.593 2.187 1.154 0.500 0.778 0.556 CB 1.145 10 residues pruned to eliminate duplicates Z: 10 14.114 2.058 0.591 0.748 0.778 0.556 CA 1.481 10 residues pruned to eliminate duplicates Z: 47 55.145 2.389 0.929 0.575 0.957 0.630 CB 1.716 47 residues pruned to eliminate duplicates Z: 10 16.037 1.893 0.581 0.851 0.889 0.778 CA 1.487 10 residues pruned to eliminate duplicates Z: 47 48.750 2.307 0.881 0.547 0.935 0.652 CB 1.693 47 residues pruned to eliminate duplicates Z: 8 27.276 2.351 0.809 0.897 1.000 0.714 CB 1.735 9 residues pruned to eliminate duplicates Z: 17 22.550 1.998 0.387 0.913 1.000 0.812 CB 1.440 17 residues pruned to eliminate duplicates Z: 81 61.717 2.303 0.775 0.633 0.925 0.725 CB 1.612 80 residues pruned to eliminate duplicates Z: 7 25.262 2.349 0.902 0.839 1.000 0.833 CB 1.724 7 residues pruned to eliminate duplicates Z: 36 36.459 2.249 0.813 0.528 0.943 0.600 CB 1.560 36 residues pruned to eliminate duplicates Z: 34 27.978 2.139 0.661 0.531 0.939 0.606 CB 1.416 34 residues pruned to eliminate duplicates Z: 10 17.217 1.950 0.510 0.894 1.000 1.000 CA 1.398 10 residues pruned to eliminate duplicates Z: 78 60.682 2.328 0.707 0.634 0.935 0.649 CB 1.641 78 residues pruned to eliminate duplicates Z: 18 21.147 2.239 0.281 0.722 0.941 0.706 CB 1.555 18 residues pruned to eliminate duplicates Z: 17 21.903 2.015 0.623 0.813 0.938 0.562 CB 1.361 17 residues pruned to eliminate duplicates Z: 16 28.974 2.062 0.723 0.918 1.000 0.667 CB 1.484 17 residues pruned to eliminate duplicates Z: 92 59.448 2.270 0.722 0.595 0.901 0.626 CB 1.615 92 residues pruned to eliminate duplicates Z: 26 25.050 2.071 0.442 0.710 0.960 0.720 CB 1.444 19 residues pruned to eliminate duplicates Z: 10 5.325 1.693 0.323 0.410 0.889 0.444 CB 0.980 10 residues pruned to eliminate duplicates Z: 9 9.558 1.876 1.001 0.585 0.750 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 14 26.840 2.103 0.557 0.903 1.000 1.000 CB 1.620 14 residues pruned to eliminate duplicates Z: 16 9.132 1.694 0.736 0.338 0.867 0.600 CB 1.104 16 residues pruned to eliminate duplicates Z: 18 28.387 2.208 0.548 0.806 1.000 0.765 CB 1.542 18 residues pruned to eliminate duplicates Z: 7 8.958 1.833 0.802 0.488 0.833 0.500 CA 1.345 7 residues pruned to eliminate duplicates Z: 15 24.858 1.947 1.052 0.944 1.000 0.857 CB 1.151 15 residues pruned to eliminate duplicates Z: 7 16.038 2.198 0.518 0.734 1.000 1.000 CA 1.591 7 residues pruned to eliminate duplicates Z: 56 48.248 2.244 0.644 0.679 0.909 0.673 CB 1.645 56 residues pruned to eliminate duplicates Z: 16 27.306 2.388 0.460 0.750 0.933 0.600 CB 1.734 16 residues pruned to eliminate duplicates Z: 20 21.535 1.846 0.418 0.825 1.000 0.947 CB 1.424 20 residues pruned to eliminate duplicates Z: 16 17.150 1.980 0.117 0.935 1.000 1.000 CB 1.396 16 residues pruned to eliminate duplicates Z: 47 36.591 2.278 0.710 0.471 0.848 0.565 CB 1.682 47 residues pruned to eliminate duplicates Z: 19 25.429 1.945 0.605 0.872 1.000 0.889 CB 1.399 19 residues pruned to eliminate duplicates Z: 8 15.435 2.050 0.595 0.767 0.857 0.857 CA 1.643 8 residues pruned to eliminate duplicates Z: 17 26.109 2.028 0.682 0.929 1.000 0.750 CB 1.338 17 residues pruned to eliminate duplicates Z: 10 14.102 2.027 0.288 0.928 1.000 0.889 CB 1.261 10 residues pruned to eliminate duplicates Z: 13 17.266 1.948 0.303 0.865 0.917 0.833 CA 1.569 13 residues pruned to eliminate duplicates Z: 12 19.612 2.212 0.277 0.890 1.000 0.818 CB 1.506 12 residues pruned to eliminate duplicates Z: 80 61.412 2.307 0.751 0.634 0.911 0.671 CB 1.654 80 residues pruned to eliminate duplicates Z: 17 21.331 1.966 0.469 0.887 1.000 0.812 CB 1.332 17 residues pruned to eliminate duplicates Z: 29 23.029 2.049 0.501 0.606 0.929 0.679 CB 1.377 27 residues pruned to eliminate duplicates Z: 80 59.273 2.244 0.750 0.626 0.937 0.620 CB 1.610 80 residues pruned to eliminate duplicates Z: 29 20.591 2.068 0.541 0.643 0.857 0.643 CB 1.246 28 residues pruned to eliminate duplicates Z: 16 25.314 2.079 0.544 0.891 1.000 0.867 CB 1.463 16 residues pruned to eliminate duplicates Z: 8 10.728 1.976 0.089 0.746 1.000 1.000 CA 1.512 8 residues pruned to eliminate duplicates Z: 8 12.285 2.225 0.658 0.778 0.857 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 16 29.107 2.039 0.774 0.937 1.000 0.800 CB 1.445 16 residues pruned to eliminate duplicates Z: 80 65.357 2.329 0.824 0.662 0.937 0.671 CB 1.590 80 residues pruned to eliminate duplicates Z: 17 35.184 2.344 0.875 0.761 1.000 0.688 CB 1.588 17 residues pruned to eliminate duplicates Z: 79 63.630 2.321 0.767 0.656 0.923 0.679 CB 1.646 79 residues pruned to eliminate duplicates Z: 16 25.263 2.010 0.530 0.945 1.000 0.600 CB 1.468 16 residues pruned to eliminate duplicates Z: 17 31.155 2.013 0.871 0.928 1.000 0.812 CB 1.449 17 residues pruned to eliminate duplicates Z: 63 53.074 2.372 0.720 0.604 0.919 0.645 CB 1.627 63 residues pruned to eliminate duplicates Z: 57 47.195 2.221 0.625 0.672 0.911 0.696 CB 1.637 57 residues pruned to eliminate duplicates Z: 17 32.226 2.323 0.696 0.821 0.938 0.688 CB 1.651 17 residues pruned to eliminate duplicates Z: 82 61.346 2.285 0.688 0.635 0.951 0.617 CB 1.638 82 residues pruned to eliminate duplicates Z: 19 23.840 1.936 0.624 0.849 0.944 0.722 CB 1.403 19 residues pruned to eliminate duplicates Z: 17 20.710 1.994 0.270 0.847 1.000 0.938 CA 1.518 17 residues pruned to eliminate duplicates Z: 19 23.160 1.920 0.544 0.849 1.000 0.778 CB 1.365 19 residues pruned to eliminate duplicates Z: 10 19.733 1.969 0.676 0.839 1.000 0.889 CB 1.488 10 residues pruned to eliminate duplicates Z: 93 52.884 2.159 0.687 0.579 0.913 0.598 CB 1.537 93 residues pruned to eliminate duplicates Z: 57 35.824 2.124 0.405 0.658 0.893 0.571 CB 1.551 57 residues pruned to eliminate duplicates Z: 24 18.619 2.170 0.435 0.475 0.826 0.522 CB 1.548 24 residues pruned to eliminate duplicates Z: 63 41.066 2.257 0.704 0.520 0.839 0.645 CB 1.585 63 residues pruned to eliminate duplicates Z: 19 22.793 1.905 0.680 0.830 0.944 0.778 CB 1.336 19 residues pruned to eliminate duplicates Z: 81 59.254 2.287 0.697 0.643 0.938 0.700 CB 1.592 81 residues pruned to eliminate duplicates Z: 21 29.325 2.295 0.476 0.712 0.900 0.750 CA 1.775 21 residues pruned to eliminate duplicates Z: 39 36.130 2.189 0.868 0.512 0.947 0.579 CB 1.496 39 residues pruned to eliminate duplicates Z: 14 26.068 2.036 0.646 0.917 1.000 0.923 CA 1.523 14 residues pruned to eliminate duplicates Z: 42 45.129 2.318 0.912 0.547 0.927 0.610 CB 1.639 42 residues pruned to eliminate duplicates Z: 9 15.296 2.014 0.384 0.879 1.000 0.875 CB 1.407 9 residues pruned to eliminate duplicates Z: 13 17.055 2.089 0.318 0.906 0.917 0.750 CB 1.388 13 residues pruned to eliminate duplicates Z: 55 48.434 2.298 0.670 0.700 0.870 0.667 CB 1.644 55 residues pruned to eliminate duplicates Z: 26 20.988 2.114 0.565 0.614 0.840 0.600 CB 1.356 26 residues pruned to eliminate duplicates Z: 17 26.585 1.999 0.622 0.926 1.000 0.750 CB 1.438 17 residues pruned to eliminate duplicates Z: 17 25.738 1.987 0.727 0.912 1.000 0.750 CB 1.328 17 residues pruned to eliminate duplicates Z: 67 50.579 2.248 0.707 0.629 0.939 0.667 CB 1.530 72 residues pruned to eliminate duplicates Z: 40 31.939 2.155 0.665 0.500 0.897 0.667 CB 1.588 40 residues pruned to eliminate duplicates Z: 45 43.446 2.367 0.765 0.575 0.909 0.659 CB 1.604 45 residues pruned to eliminate duplicates Z: 41 36.229 2.321 0.697 0.527 0.900 0.600 CB 1.574 41 residues pruned to eliminate duplicates Z: 13 15.136 1.985 0.629 0.465 1.000 0.500 CB 1.400 13 residues pruned to eliminate duplicates Z: 10 17.438 1.968 0.436 0.884 1.000 1.000 CA 1.487 10 residues pruned to eliminate duplicates Z: 15 10.544 1.810 0.469 0.444 0.929 0.714 CB 1.209 15 residues pruned to eliminate duplicates Z: 39 42.139 2.259 0.958 0.553 0.921 0.632 CB 1.593 39 residues pruned to eliminate duplicates Z: 41 44.142 2.322 0.705 0.562 0.950 0.650 CB 1.747 41 residues pruned to eliminate duplicates Z: 14 23.682 2.085 0.496 0.913 1.000 0.923 CB 1.491 14 residues pruned to eliminate duplicates Z: 15 20.299 2.117 0.258 0.918 1.000 1.000 CB 1.437 15 residues pruned to eliminate duplicates Z: 13 23.310 2.124 0.538 0.880 1.000 0.500 CB 1.492 13 residues pruned to eliminate duplicates Z: 17 21.304 1.983 0.614 0.871 0.938 0.812 CB 1.295 18 residues pruned to eliminate duplicates Z: 90 46.822 2.093 0.632 0.633 0.899 0.652 CB 1.427 90 residues pruned to eliminate duplicates Z: 42 48.423 2.387 0.870 0.576 0.927 0.585 CB 1.698 42 residues pruned to eliminate duplicates Z: 10 6.547 1.477 0.737 0.327 0.889 0.222 CA 1.157 10 residues pruned to eliminate duplicates Z: 7 14.388 2.014 0.602 0.764 0.833 0.667 CA 1.728 7 residues pruned to eliminate duplicates Z: 18 25.541 2.055 0.556 0.848 1.000 0.647 CB 1.438 18 residues pruned to eliminate duplicates Z: 7 10.585 1.882 0.217 0.875 1.000 1.000 CB 1.372 7 residues pruned to eliminate duplicates Z: 19 18.884 2.001 0.364 0.785 0.944 0.778 CB 1.344 19 residues pruned to eliminate duplicates Z: 32 29.955 2.145 0.639 0.603 0.968 0.677 CB 1.433 32 residues pruned to eliminate duplicates Z: 32 39.281 2.276 0.755 0.580 0.968 0.677 CB 1.690 32 residues pruned to eliminate duplicates Z: 18 11.287 1.706 0.634 0.397 0.941 0.588 CB 1.164 18 residues pruned to eliminate duplicates Z: 35 26.796 2.122 0.385 0.667 0.971 0.676 CB 1.380 35 residues pruned to eliminate duplicates Z: 54 57.190 2.419 0.888 0.591 0.943 0.698 CB 1.672 54 residues pruned to eliminate duplicates Z: 25 29.518 2.254 0.628 0.620 0.875 0.667 CB 1.676 25 residues pruned to eliminate duplicates Z: 18 20.559 1.943 0.507 0.857 1.000 0.706 CB 1.255 18 residues pruned to eliminate duplicates Z: 40 36.954 2.181 0.884 0.498 0.897 0.590 CB 1.608 40 residues pruned to eliminate duplicates Z: 6 9.555 1.723 0.530 0.665 1.000 0.600 CA 1.391 6 residues pruned to eliminate duplicates Z: 26 39.743 2.333 1.101 0.602 0.920 0.640 CB 1.599 26 residues pruned to eliminate duplicates Z: 65 54.553 2.229 0.699 0.658 0.938 0.656 CB 1.658 65 residues pruned to eliminate duplicates Z: 15 29.183 2.056 0.902 0.934 1.000 0.714 CB 1.391 15 residues pruned to eliminate duplicates Z: 35 42.108 2.283 0.891 0.566 1.000 0.676 CB 1.569 35 residues pruned to eliminate duplicates Z: 40 27.976 2.143 0.521 0.626 0.897 0.692 CB 1.360 40 residues pruned to eliminate duplicates Z: 37 36.406 2.359 0.789 0.552 0.833 0.583 CB 1.641 37 residues pruned to eliminate duplicates Z: 48 28.601 2.112 0.704 0.456 0.851 0.596 CB 1.425 48 residues pruned to eliminate duplicates Z: 14 19.678 2.253 0.201 0.813 0.923 0.846 CA 1.664 14 residues pruned to eliminate duplicates Z: 23 22.268 2.091 0.572 0.529 0.955 0.727 CB 1.470 23 residues pruned to eliminate duplicates Z: 35 38.183 2.181 0.669 0.752 0.941 0.765 CB 1.527 35 residues pruned to eliminate duplicates Z: 71 45.105 2.189 0.642 0.552 0.943 0.671 CB 1.512 71 residues pruned to eliminate duplicates Z: 41 41.196 2.216 0.484 0.730 0.950 0.750 CB 1.695 41 residues pruned to eliminate duplicates Z: 10 15.818 1.959 0.458 0.912 1.000 1.000 CB 1.308 10 residues pruned to eliminate duplicates Z: 16 29.833 2.012 0.882 0.945 1.000 0.667 CB 1.408 16 residues pruned to eliminate duplicates Z: 16 15.143 2.074 0.368 0.645 0.867 0.733 CB 1.388 16 residues pruned to eliminate duplicates Z: 16 26.728 1.974 0.834 0.919 1.000 0.733 CB 1.343 16 residues pruned to eliminate duplicates Z: 77 45.973 2.170 0.654 0.544 0.934 0.632 CB 1.507 77 residues pruned to eliminate duplicates Z: 79 51.841 2.307 0.797 0.535 0.885 0.628 CB 1.547 79 residues pruned to eliminate duplicates Z: 27 30.783 2.273 0.696 0.524 0.962 0.692 CB 1.591 27 residues pruned to eliminate duplicates Z: 24 23.537 2.065 0.503 0.750 1.000 0.783 CB 1.264 24 residues pruned to eliminate duplicates Z: 67 50.653 2.198 0.769 0.616 0.939 0.712 CB 1.530 66 residues pruned to eliminate duplicates Z: 6 6.213 1.947 0.451 0.502 0.800 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 6 3.687 1.380 0.665 0.463 0.800 0.400 CB 0.932 Z: 20 17.570 2.055 0.621 0.524 0.895 0.632 CB 1.320 20 residues pruned to eliminate duplicates Z: 16 29.202 2.038 0.775 0.943 1.000 0.533 CB 1.444 16 residues pruned to eliminate duplicates Z: 82 57.175 2.269 0.781 0.618 0.889 0.667 CB 1.582 82 residues pruned to eliminate duplicates Z: 10 3.544 1.542 -0.117 0.406 0.889 0.444 CA 1.077 10 residues pruned to eliminate duplicates Z: 16 21.235 1.955 0.741 0.894 0.867 0.600 CB 1.333 16 residues pruned to eliminate duplicates Z: 29 29.834 2.246 0.609 0.504 1.000 0.571 CB 1.555 29 residues pruned to eliminate duplicates Z: 26 27.916 2.098 0.562 0.706 1.000 0.800 CB 1.412 26 residues pruned to eliminate duplicates Z: 7 5.332 1.676 1.004 0.591 0.500 0.500 CA 1.187 7 residues pruned to eliminate duplicates Z: 13 10.075 2.026 0.483 0.371 0.917 0.750 CA 1.213 13 residues pruned to eliminate duplicates Z: 19 21.954 2.024 0.392 0.839 1.000 0.833 CB 1.371 19 residues pruned to eliminate duplicates Z: 11 19.472 2.073 0.562 0.833 1.000 1.000 CB 1.427 11 residues pruned to eliminate duplicates Z: 17 25.500 2.314 0.317 0.790 1.000 0.750 CB 1.622 17 residues pruned to eliminate duplicates Z: 64 60.886 2.364 0.857 0.623 0.921 0.730 CB 1.690 64 residues pruned to eliminate duplicates Z: 55 42.693 2.205 0.600 0.645 0.926 0.611 CB 1.553 55 residues pruned to eliminate duplicates Z: 67 51.166 2.328 0.753 0.592 0.894 0.652 CB 1.580 67 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 45 45.897 2.344 0.910 0.568 0.886 0.591 CB 1.633 45 residues pruned to eliminate duplicates Z: 79 67.738 2.310 0.791 0.660 0.962 0.654 CB 1.662 79 residues pruned to eliminate duplicates Z: 6 5.947 1.744 0.506 0.386 0.800 0.600 CB 1.429 6 residues pruned to eliminate duplicates Z: 49 45.719 2.334 0.784 0.543 0.938 0.625 CB 1.622 49 residues pruned to eliminate duplicates Z: 42 41.973 2.313 0.566 0.605 0.976 0.659 CB 1.679 42 residues pruned to eliminate duplicates Z: 79 62.897 2.327 0.686 0.659 0.923 0.641 CB 1.697 79 residues pruned to eliminate duplicates Z: 17 21.116 2.110 0.610 0.503 0.938 0.438 CB 1.653 17 residues pruned to eliminate duplicates Z: 45 47.733 2.372 0.875 0.563 0.909 0.659 CB 1.674 45 residues pruned to eliminate duplicates Z: 79 66.282 2.335 0.783 0.649 0.949 0.731 CB 1.654 79 residues pruned to eliminate duplicates Z: 77 54.419 2.238 0.749 0.599 0.921 0.684 CB 1.575 77 residues pruned to eliminate duplicates Z: 23 28.475 2.332 0.709 0.542 0.864 0.545 CB 1.693 23 residues pruned to eliminate duplicates Z: 102 64.475 2.318 0.721 0.554 0.921 0.594 CB 1.657 102 residues pruned to eliminate duplicates Z: 21 24.178 2.233 0.569 0.512 0.900 0.500 CB 1.694 21 residues pruned to eliminate duplicates Z: 47 47.778 2.381 0.811 0.572 0.935 0.652 CB 1.631 47 residues pruned to eliminate duplicates Z: 49 49.214 2.354 0.843 0.529 0.917 0.625 CB 1.735 49 residues pruned to eliminate duplicates Z: 79 61.567 2.327 0.721 0.649 0.910 0.679 CB 1.664 79 residues pruned to eliminate duplicates Z: 101 66.261 2.338 0.832 0.578 0.890 0.620 CB 1.612 101 residues pruned to eliminate duplicates Z: 83 58.574 2.335 0.846 0.543 0.890 0.610 CB 1.616 83 residues pruned to eliminate duplicates Z: 10 4.762 1.966 0.107 0.222 0.778 0.333 CB 1.299 10 residues pruned to eliminate duplicates Z: 56 46.457 2.208 0.600 0.675 0.945 0.673 CB 1.596 56 residues pruned to eliminate duplicates Z: 49 38.779 2.292 0.774 0.529 0.875 0.583 CB 1.529 49 residues pruned to eliminate duplicates Z: 6 4.927 1.812 0.297 0.401 0.800 0.400 CA 1.302 6 residues pruned to eliminate duplicates Z: 30 21.911 2.178 0.614 0.469 0.793 0.414 CB 1.507 30 residues pruned to eliminate duplicates Z: 12 4.042 1.782 0.920 0.228 0.455 0.182 CB 1.076 Z: 6 5.849 1.645 1.066 0.275 1.000 0.400 CA 0.993 Z: 11 19.298 2.275 0.690 0.611 0.900 0.700 CB 1.587 11 residues pruned to eliminate duplicates Z: 25 24.158 2.182 0.672 0.489 0.917 0.542 CB 1.491 25 residues pruned to eliminate duplicates Z: 34 29.450 2.178 0.554 0.663 0.909 0.636 CB 1.433 34 residues pruned to eliminate duplicates Z: 36 28.779 2.119 0.546 0.622 0.914 0.600 CB 1.448 36 residues pruned to eliminate duplicates Z: 35 26.511 2.116 0.454 0.635 0.941 0.706 CB 1.383 35 residues pruned to eliminate duplicates Z: 22 25.815 2.295 0.666 0.552 0.952 0.619 CB 1.470 22 residues pruned to eliminate duplicates Z: 9 16.762 2.394 0.795 0.739 0.750 0.500 CB 1.485 9 residues pruned to eliminate duplicates Z: 25 21.190 2.232 0.641 0.485 0.875 0.583 CB 1.371 25 residues pruned to eliminate duplicates Z: 65 44.967 2.231 0.654 0.604 0.922 0.672 CB 1.496 66 residues pruned to eliminate duplicates Z: 12 13.473 2.067 0.591 0.607 0.818 0.455 CA 1.364 12 residues pruned to eliminate duplicates Z: 43 23.875 2.120 0.353 0.574 0.881 0.619 CB 1.357 43 residues pruned to eliminate duplicates Z: 13 5.663 1.799 0.145 0.271 0.833 0.333 CB 1.235 13 residues pruned to eliminate duplicates Z: 13 4.555 1.495 0.091 0.294 0.833 0.500 N 1.218 13 residues pruned to eliminate duplicates Z: 113 59.320 2.181 0.644 0.621 0.893 0.670 CB 1.561 113 residues pruned to eliminate duplicates Z: 46 36.620 2.244 0.754 0.530 0.889 0.533 CB 1.515 46 residues pruned to eliminate duplicates Z: 72 52.429 2.229 0.827 0.578 0.930 0.592 CB 1.525 72 residues pruned to eliminate duplicates Z: 40 33.884 2.196 0.659 0.474 0.974 0.564 CB 1.569 40 residues pruned to eliminate duplicates Z: 45 32.336 2.182 0.742 0.460 0.886 0.659 CB 1.508 45 residues pruned to eliminate duplicates Z: 42 32.994 2.173 0.703 0.486 0.878 0.610 CB 1.608 42 residues pruned to eliminate duplicates Z: 44 37.204 2.286 0.687 0.539 0.884 0.674 CB 1.603 44 residues pruned to eliminate duplicates Z: 41 32.795 2.147 0.660 0.505 0.950 0.700 CB 1.524 41 residues pruned to eliminate duplicates Z: 65 45.925 2.224 0.645 0.605 0.922 0.672 CB 1.540 65 residues pruned to eliminate duplicates Z: 49 31.602 2.064 0.724 0.439 0.938 0.562 CB 1.455 49 residues pruned to eliminate duplicates Z: 35 35.353 2.244 0.872 0.486 0.971 0.618 CB 1.508 35 residues pruned to eliminate duplicates Z: 33 33.059 2.194 0.806 0.541 0.906 0.562 CB 1.563 33 residues pruned to eliminate duplicates Z: 32 28.958 2.157 0.595 0.560 0.903 0.516 CB 1.580 32 residues pruned to eliminate duplicates Z: 53 31.375 2.061 0.633 0.475 0.904 0.500 CB 1.467 53 residues pruned to eliminate duplicates Z: 39 36.672 2.158 0.788 0.503 1.000 0.553 CB 1.537 39 residues pruned to eliminate duplicates Z: 43 31.199 2.201 0.681 0.449 0.905 0.524 CB 1.516 43 residues pruned to eliminate duplicates Z: 53 30.431 2.076 0.755 0.409 0.923 0.462 CB 1.380 53 residues pruned to eliminate duplicates Z: 43 34.631 2.126 0.797 0.491 0.929 0.548 CB 1.521 43 residues pruned to eliminate duplicates Z: 64 46.640 2.234 0.735 0.612 0.937 0.587 CB 1.455 63 residues pruned to eliminate duplicates Z: 17 26.225 2.319 0.860 0.733 0.812 0.438 CB 1.518 17 residues pruned to eliminate duplicates Z: 71 47.707 2.210 0.724 0.604 0.900 0.643 CB 1.506 71 residues pruned to eliminate duplicates Z: 47 40.346 2.239 0.848 0.559 0.913 0.587 CB 1.487 47 residues pruned to eliminate duplicates Z: 10 14.931 2.291 1.023 0.255 0.889 0.444 CB 1.600 10 residues pruned to eliminate duplicates Z: 40 32.178 2.191 0.771 0.503 0.897 0.564 CB 1.475 40 residues pruned to eliminate duplicates Z: 47 39.744 2.296 0.841 0.512 0.891 0.630 CB 1.537 47 residues pruned to eliminate duplicates Z: 72 45.744 2.206 0.653 0.574 0.944 0.634 CB 1.470 72 residues pruned to eliminate duplicates Z: 36 36.030 2.210 0.904 0.503 0.943 0.486 CB 1.531 36 residues pruned to eliminate duplicates Z: 45 39.986 2.294 0.810 0.510 0.909 0.659 CB 1.581 45 residues pruned to eliminate duplicates Z: 43 40.263 2.307 0.729 0.543 0.929 0.548 CB 1.608 43 residues pruned to eliminate duplicates Z: 33 33.382 2.251 0.773 0.496 0.938 0.625 CB 1.584 33 residues pruned to eliminate duplicates Z: 101 59.113 2.304 0.776 0.514 0.890 0.590 CB 1.601 101 residues pruned to eliminate duplicates Z: 79 59.435 2.356 0.827 0.542 0.897 0.551 CB 1.671 79 residues pruned to eliminate duplicates Z: 80 59.962 2.305 0.735 0.622 0.911 0.646 CB 1.651 80 residues pruned to eliminate duplicates Z: 67 55.671 2.320 0.797 0.599 0.909 0.606 CB 1.644 67 residues pruned to eliminate duplicates Z: 52 44.818 2.368 0.796 0.487 0.882 0.529 CB 1.694 52 residues pruned to eliminate duplicates Z: 46 40.165 2.321 0.734 0.502 0.911 0.511 CB 1.630 46 residues pruned to eliminate duplicates Z: 30 40.463 2.378 1.057 0.540 0.862 0.690 CB 1.713 30 residues pruned to eliminate duplicates Z: 49 43.391 2.311 0.898 0.534 0.833 0.625 CB 1.657 49 residues pruned to eliminate duplicates Z: 79 62.533 2.334 0.769 0.646 0.897 0.679 CB 1.667 79 residues pruned to eliminate duplicates Z: 80 60.272 2.341 0.685 0.636 0.899 0.671 CB 1.684 80 residues pruned to eliminate duplicates Z: 52 51.444 2.392 0.958 0.537 0.902 0.588 CB 1.645 52 residues pruned to eliminate duplicates Z: 47 48.448 2.348 0.785 0.568 0.913 0.609 CB 1.746 47 residues pruned to eliminate duplicates Z: 37 34.289 2.213 0.959 0.501 0.889 0.583 CB 1.481 37 residues pruned to eliminate duplicates Z: 60 48.997 2.329 0.851 0.545 0.881 0.644 CB 1.607 60 residues pruned to eliminate duplicates Z: 84 60.291 2.333 0.864 0.522 0.916 0.566 CB 1.626 84 residues pruned to eliminate duplicates Z: 80 68.011 2.334 0.781 0.648 0.949 0.608 CB 1.689 80 residues pruned to eliminate duplicates Z: 47 50.875 2.383 0.929 0.570 0.870 0.587 CB 1.754 47 residues pruned to eliminate duplicates Z: 66 55.919 2.363 0.790 0.600 0.892 0.631 CB 1.670 66 residues pruned to eliminate duplicates Z: 81 68.081 2.291 0.833 0.649 0.938 0.663 CB 1.683 81 residues pruned to eliminate duplicates Z: 66 53.091 2.347 0.773 0.588 0.877 0.692 CB 1.658 66 residues pruned to eliminate duplicates Z: 76 53.395 2.298 0.905 0.529 0.893 0.627 CB 1.532 76 residues pruned to eliminate duplicates Z: 54 49.695 2.276 0.565 0.711 0.943 0.717 CB 1.677 54 residues pruned to eliminate duplicates Z: 41 36.565 2.336 0.586 0.646 0.875 0.700 CB 1.556 41 residues pruned to eliminate duplicates Z: 21 31.036 2.302 0.578 0.705 0.900 0.800 CA 1.761 21 residues pruned to eliminate duplicates Z: 131 70.644 2.304 0.734 0.596 0.915 0.646 CB 1.547 131 residues pruned to eliminate duplicates Z: 24 28.129 2.184 0.653 0.626 0.870 0.783 CB 1.659 24 residues pruned to eliminate duplicates Z: 37 40.046 2.132 0.725 0.725 0.944 0.722 CB 1.568 37 residues pruned to eliminate duplicates Z: 36 40.203 2.146 0.832 0.726 0.914 0.714 CB 1.542 36 residues pruned to eliminate duplicates Z: 20 29.802 2.309 0.589 0.735 0.895 0.842 CB 1.687 20 residues pruned to eliminate duplicates Z: 79 68.851 2.332 0.841 0.657 0.949 0.679 CB 1.654 79 residues pruned to eliminate duplicates Z: 34 47.939 2.251 0.773 0.785 1.000 0.818 CB 1.627 34 residues pruned to eliminate duplicates Z: 35 43.789 2.246 0.643 0.780 1.000 0.765 CB 1.591 35 residues pruned to eliminate duplicates Z: 116 68.167 2.290 0.786 0.610 0.896 0.670 CB 1.564 116 residues pruned to eliminate duplicates Z: 55 48.620 2.237 0.657 0.713 0.926 0.667 CB 1.589 55 residues pruned to eliminate duplicates Z: 35 47.868 2.227 0.835 0.765 0.971 0.794 CB 1.636 34 residues pruned to eliminate duplicates Z: 17 22.795 2.036 0.549 0.840 1.000 0.688 CB 1.348 17 residues pruned to eliminate duplicates Z: 55 53.849 2.262 0.793 0.709 0.944 0.630 CB 1.582 56 residues pruned to eliminate duplicates Z: 16 23.464 2.011 0.465 0.919 1.000 0.667 CB 1.449 16 residues pruned to eliminate duplicates Z: 35 30.191 2.115 0.579 0.696 0.912 0.618 CB 1.421 35 residues pruned to eliminate duplicates Z: 18 25.304 1.986 0.713 0.759 0.941 0.706 CA 1.522 18 residues pruned to eliminate duplicates Z: 18 23.650 1.974 0.677 0.759 0.941 0.647 CB 1.463 18 residues pruned to eliminate duplicates Z: 22 19.782 1.860 0.649 0.607 0.905 0.571 CB 1.406 22 residues pruned to eliminate duplicates Z: 80 69.600 2.309 0.878 0.659 0.949 0.684 CB 1.642 80 residues pruned to eliminate duplicates Z: 37 41.377 2.159 0.798 0.716 0.944 0.694 CB 1.546 37 residues pruned to eliminate duplicates Z: 21 22.809 1.885 0.727 0.646 1.000 0.600 CB 1.367 21 residues pruned to eliminate duplicates Z: 18 26.481 2.055 0.763 0.758 0.941 0.529 CB 1.498 18 residues pruned to eliminate duplicates Z: 17 24.093 2.025 0.639 0.864 0.938 0.438 CB 1.419 17 residues pruned to eliminate duplicates Z: 114 73.267 2.303 0.840 0.617 0.912 0.673 CB 1.597 114 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 155 CC for partial structure against native data = 44.12 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.399, Connect. = 0.692 for dens.mod. cycle 1 = 0.305, Contrast = 0.451, Connect. = 0.716 for dens.mod. cycle 2 = 0.305, Contrast = 0.560, Connect. = 0.758 for dens.mod. cycle 3 = 0.305, Contrast = 0.564, Connect. = 0.759 for dens.mod. cycle 4 = 0.305, Contrast = 0.577, Connect. = 0.762 for dens.mod. cycle 5 = 0.305, Contrast = 0.581, Connect. = 0.763 for dens.mod. cycle 6 = 0.305, Contrast = 0.588, Connect. = 0.765 for dens.mod. cycle 7 = 0.305, Contrast = 0.592, Connect. = 0.766 for dens.mod. cycle 8 = 0.305, Contrast = 0.596, Connect. = 0.768 for dens.mod. cycle 9 = 0.305, Contrast = 0.599, Connect. = 0.768 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.55 - 2.82 - 2.46 - 2.24 - 2.07 - 1.95 - 1.85 - 1.77 - 1.70 - 1.61 0.663 0.684 0.732 0.754 0.759 0.759 0.739 0.689 0.650 0.619 0.833 0.855 0.904 0.913 0.921 0.925 0.903 0.853 0.806 0.771 N 2025 2022 2052 1972 2128 2004 2065 1989 1921 1950 Estimated mean FOM = 0.706 Pseudo-free CC = 71.23 % Best trace (cycle 4 with CC 44.12%) was saved as ./2fcl-1.6-parrot-noncs/2fcl-1.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.0 - FFTs and peak-searches 4.9 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 914.3 - Tripeptide search 4132.7 - Chain tracing 0.0 - NCS analysis 3.9 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:50:30 Total time: 5057.32 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 84.71 Used memory is bytes: 5347000