null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:02:21 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: ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.ins Phases from ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.phi Native data from ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.hkl Listing output to ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.lst Phases output to ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.phs Poly-Ala trace output to ./1zko-1.6-parrot-noncs/1zko-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 21 21 21 Allowed origin shift code: 4 31574 Reflections read from file ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.phi 31574 Reflections read from file ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.hkl 31574 Unique data, highest resolution = 1.560 Angstroms Anisotropic scaling: intensities multiplied by 0.000457h^2 +0.000067k^2 -0.000225l^2 +0.000000kl +0.000000hl +0.000000hk 741 Reflections with d > 1.760 and 0 in range 1.760 > d > 1.560 added Density sharpening factor set to 1.41 Fourier grid = 128 x 128 x 34 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.818 = 0.299, Contrast = 0.111, Connect. = 0.501 for dens.mod. cycle 1 = 0.300, Contrast = 0.335, Connect. = 0.607 for dens.mod. cycle 2 = 0.300, Contrast = 0.491, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1899 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 19.835 1.922 0.699 0.576 0.931 0.621 CB 1.126 B: 8 12.930 2.065 0.688 0.484 1.000 0.429 CB 1.424 C: 22 19.857 1.885 0.884 0.474 0.952 0.524 CB 1.316 D: 18 18.481 2.030 0.746 0.595 0.941 0.647 CB 1.228 E: 32 19.235 2.008 0.606 0.477 0.839 0.516 CB 1.306 8 residues pruned to eliminate duplicates F: 25 17.396 1.884 0.866 0.465 0.875 0.500 CB 1.196 G: 10 15.495 1.557 1.050 0.878 1.000 0.778 CB 1.174 H: 8 12.775 1.726 0.460 0.858 1.000 1.000 CB 1.411 10 residues pruned to eliminate duplicates I: 8 6.255 1.718 -0.179 0.909 1.000 1.000 CA 1.190 8 residues pruned to eliminate duplicates J: 22 18.854 1.857 0.940 0.423 0.857 0.524 CB 1.443 22 residues pruned to eliminate duplicates K: 11 13.787 1.563 0.873 0.900 1.000 0.800 CB 1.064 11 residues pruned to eliminate duplicates L: 30 20.973 1.947 0.749 0.532 0.897 0.552 CB 1.236 M: 21 17.029 1.849 0.851 0.585 0.900 0.700 CB 1.140 20 residues pruned to eliminate duplicates N: 51 26.914 1.978 0.754 0.455 0.900 0.560 CB 1.276 30 residues pruned to eliminate duplicates O: 22 19.390 1.952 0.827 0.557 0.905 0.619 CB 1.241 19 residues pruned to eliminate duplicates P: 21 14.760 1.898 0.547 0.559 0.850 0.700 CB 1.248 21 residues pruned to eliminate duplicates Q: 22 14.307 1.843 0.593 0.517 0.905 0.714 CB 1.155 22 residues pruned to eliminate duplicates R: 10 12.728 1.711 0.621 0.903 1.000 0.778 CB 1.090 10 residues pruned to eliminate duplicates S: 8 9.035 1.789 0.031 0.911 1.000 0.857 CA 1.313 8 residues pruned to eliminate duplicates T: 18 18.662 1.911 0.638 0.593 0.941 0.765 CA 1.406 19 residues pruned to eliminate duplicates U: 19 14.594 1.913 0.747 0.495 0.833 0.667 CB 1.241 19 residues pruned to eliminate duplicates V: 7 12.117 1.831 0.455 0.857 1.000 1.000 CB 1.368 7 residues pruned to eliminate duplicates W: 29 12.742 1.839 0.558 0.509 0.821 0.679 CB 1.014 29 residues pruned to eliminate duplicates X: 7 11.882 1.945 0.290 0.887 1.000 0.667 CB 1.394 7 residues pruned to eliminate duplicates Y: 8 9.241 1.659 0.245 0.923 1.000 1.000 CB 1.188 8 residues pruned to eliminate duplicates Z: 15 10.719 1.956 0.556 0.441 0.929 0.714 CB 1.076 15 residues pruned to eliminate duplicates Z: 8 16.630 1.837 1.091 0.612 1.000 0.714 C 1.472 Z: 10 17.975 1.695 1.055 0.919 1.000 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 21 17.780 1.890 0.744 0.530 0.900 0.650 CB 1.301 15 residues pruned to eliminate duplicates Z: 9 10.731 1.796 0.254 0.918 1.000 0.875 CA 1.188 9 residues pruned to eliminate duplicates Z: 19 13.539 1.819 0.698 0.534 0.889 0.611 CB 1.124 13 residues pruned to eliminate duplicates Z: 9 7.122 1.857 0.440 0.398 0.875 0.750 CB 1.198 9 residues pruned to eliminate duplicates Z: 10 6.141 1.726 0.674 0.354 0.667 0.556 CA 1.244 10 residues pruned to eliminate duplicates Z: 28 14.096 1.883 0.578 0.525 0.889 0.556 CB 1.002 28 residues pruned to eliminate duplicates Z: 12 15.904 1.906 0.909 0.461 0.909 0.545 CB 1.509 12 residues pruned to eliminate duplicates Z: 11 17.559 1.743 0.969 0.835 0.900 0.900 CB 1.346 10 residues pruned to eliminate duplicates Z: 7 9.447 1.857 0.113 0.901 1.000 1.000 CB 1.331 7 residues pruned to eliminate duplicates Z: 14 11.897 1.748 0.894 0.421 0.769 0.385 CB 1.408 9 residues pruned to eliminate duplicates Z: 38 17.258 1.845 0.690 0.455 0.865 0.568 CB 1.102 38 residues pruned to eliminate duplicates Z: 10 17.616 1.602 1.228 0.876 1.000 1.000 CB 1.195 Z: 8 14.887 1.871 0.432 0.867 1.000 0.857 CB 1.536 8 residues pruned to eliminate duplicates Z: 11 10.924 1.799 0.485 0.500 1.000 0.400 CB 1.292 11 residues pruned to eliminate duplicates Z: 13 14.382 1.835 0.889 0.431 1.000 0.667 CB 1.287 13 residues pruned to eliminate duplicates Z: 17 9.797 1.756 0.669 0.435 0.812 0.562 CB 1.100 17 residues pruned to eliminate duplicates Z: 10 18.380 1.804 0.942 0.886 1.000 0.889 CB 1.262 10 residues pruned to eliminate duplicates Z: 14 14.927 1.752 0.667 0.629 0.923 0.615 CA 1.360 13 residues pruned to eliminate duplicates Z: 9 8.502 1.638 0.282 0.911 1.000 1.000 CB 1.015 9 residues pruned to eliminate duplicates Z: 47 23.090 1.955 0.747 0.454 0.826 0.413 CB 1.265 47 residues pruned to eliminate duplicates Z: 6 7.183 1.684 0.357 0.658 1.000 0.400 CB 1.214 6 residues pruned to eliminate duplicates Z: 20 17.280 1.870 0.966 0.489 0.895 0.632 CB 1.218 20 residues pruned to eliminate duplicates Z: 20 16.844 1.876 0.811 0.484 0.842 0.632 CB 1.373 20 residues pruned to eliminate duplicates Z: 20 14.239 1.803 0.729 0.433 1.000 0.579 CB 1.122 20 residues pruned to eliminate duplicates Z: 45 23.571 1.840 0.751 0.575 0.932 0.455 CB 1.101 36 residues pruned to eliminate duplicates Z: 10 15.034 1.592 0.869 0.892 1.000 0.667 CA 1.210 10 residues pruned to eliminate duplicates Z: 6 8.668 1.975 0.152 0.872 1.000 0.400 CB 1.242 6 residues pruned to eliminate duplicates Z: 8 9.891 1.741 0.225 0.817 0.857 0.571 O 1.552 8 residues pruned to eliminate duplicates Z: 11 10.203 1.687 0.927 0.428 0.900 0.700 CA 1.189 11 residues pruned to eliminate duplicates Z: 13 16.959 1.868 1.015 0.613 0.917 0.583 CB 1.275 19 residues pruned to eliminate duplicates Z: 12 8.505 1.674 0.781 0.612 0.818 0.636 CB 0.945 6 residues pruned to eliminate duplicates Z: 23 18.268 1.896 0.818 0.407 1.000 0.455 CB 1.245 23 residues pruned to eliminate duplicates Z: 22 12.071 1.693 0.766 0.461 0.952 0.524 CB 0.963 13 residues pruned to eliminate duplicates Z: 7 10.949 1.857 0.294 0.900 1.000 1.000 CA 1.328 7 residues pruned to eliminate duplicates Z: 6 10.152 1.702 0.414 0.752 1.000 0.800 CB 1.507 6 residues pruned to eliminate duplicates Z: 19 15.676 1.931 0.809 0.547 0.833 0.611 CB 1.212 19 residues pruned to eliminate duplicates Z: 28 16.501 1.764 0.649 0.467 0.963 0.593 CB 1.173 28 residues pruned to eliminate duplicates Z: 27 21.070 1.892 0.956 0.440 0.923 0.654 CB 1.286 27 residues pruned to eliminate duplicates Z: 45 21.214 1.849 0.671 0.465 0.864 0.545 CB 1.242 45 residues pruned to eliminate duplicates Z: 13 4.724 1.617 0.448 0.302 0.667 0.583 CB 1.090 13 residues pruned to eliminate duplicates Z: 7 7.233 1.669 0.652 0.455 1.000 0.833 CB 1.121 4 residues pruned to eliminate duplicates Z: 10 8.837 1.860 0.710 0.577 0.889 0.556 CB 0.968 10 residues pruned to eliminate duplicates Z: 21 17.260 1.900 1.027 0.566 0.800 0.600 CB 1.175 21 residues pruned to eliminate duplicates Z: 11 7.351 1.772 0.600 0.442 0.800 0.500 CB 1.088 11 residues pruned to eliminate duplicates Z: 14 14.193 1.761 1.002 0.512 0.769 0.692 CB 1.434 14 residues pruned to eliminate duplicates Z: 21 10.930 1.754 0.625 0.492 0.950 0.500 CB 0.910 21 residues pruned to eliminate duplicates Z: 7 2.439 1.627 0.541 0.858 1.000 0.667 CB 0.293 Z: 6 11.501 2.059 0.540 0.848 0.800 0.400 CB 1.504 6 residues pruned to eliminate duplicates Z: 45 22.297 1.869 0.647 0.521 0.932 0.614 CB 1.147 45 residues pruned to eliminate duplicates Z: 24 16.677 1.825 0.771 0.427 0.957 0.565 CB 1.214 24 residues pruned to eliminate duplicates Z: 7 12.376 1.879 0.421 0.886 1.000 1.000 CB 1.365 7 residues pruned to eliminate duplicates Z: 17 15.669 1.820 0.987 0.569 0.938 0.688 CB 1.080 22 residues pruned to eliminate duplicates Z: 26 19.037 1.738 0.821 0.650 1.000 0.640 CB 1.046 26 residues pruned to eliminate duplicates Z: 13 12.562 1.707 1.101 0.425 0.833 0.500 CB 1.311 13 residues pruned to eliminate duplicates Z: 11 9.852 1.742 0.529 0.466 0.900 0.700 CB 1.346 14 residues pruned to eliminate duplicates Z: 23 14.894 1.837 0.675 0.492 0.864 0.455 CB 1.205 23 residues pruned to eliminate duplicates Z: 12 13.238 1.820 0.858 0.608 1.000 0.727 CB 1.065 12 residues pruned to eliminate duplicates Z: 21 10.899 1.784 0.547 0.459 0.750 0.550 CB 1.228 21 residues pruned to eliminate duplicates Z: 27 20.890 1.833 0.632 0.580 0.962 0.538 CB 1.319 28 residues pruned to eliminate duplicates Z: 9 15.526 1.733 0.741 0.868 1.000 0.750 CB 1.330 9 residues pruned to eliminate duplicates Z: 23 16.715 1.784 0.869 0.461 0.864 0.545 CB 1.288 23 residues pruned to eliminate duplicates Z: 9 20.035 1.764 1.128 0.928 1.000 1.000 CA 1.322 9 residues pruned to eliminate duplicates Z: 25 17.213 1.837 0.759 0.449 0.917 0.625 CB 1.250 25 residues pruned to eliminate duplicates Z: 13 5.006 1.645 0.574 0.576 0.833 0.750 CB 0.623 12 residues pruned to eliminate duplicates Z: 7 8.199 1.803 0.062 0.897 1.000 1.000 CA 1.251 7 residues pruned to eliminate duplicates Z: 30 18.575 1.741 0.794 0.577 0.931 0.621 CB 1.101 27 residues pruned to eliminate duplicates Z: 17 16.997 1.835 0.935 0.584 0.938 0.688 CB 1.178 18 residues pruned to eliminate duplicates Z: 10 9.720 1.836 0.817 0.373 0.889 0.667 CB 1.252 9 residues pruned to eliminate duplicates Z: 21 16.073 1.889 0.848 0.586 0.800 0.650 CB 1.185 21 residues pruned to eliminate duplicates Z: 6 6.882 1.766 0.247 0.795 0.800 0.800 CB 1.349 6 residues pruned to eliminate duplicates Z: 10 9.073 1.671 0.646 0.564 0.889 0.556 CB 1.162 10 residues pruned to eliminate duplicates Z: 25 14.421 1.882 0.539 0.484 0.833 0.583 CB 1.239 25 residues pruned to eliminate duplicates Z: 19 14.006 1.820 0.628 0.544 0.889 0.556 CB 1.200 19 residues pruned to eliminate duplicates Z: 13 9.791 1.771 0.624 0.652 0.917 0.667 CB 0.930 13 residues pruned to eliminate duplicates Z: 24 18.921 1.916 0.859 0.479 0.913 0.609 CB 1.239 24 residues pruned to eliminate duplicates Z: 10 7.221 1.725 0.875 0.280 0.778 0.556 CA 1.226 10 residues pruned to eliminate duplicates Z: 40 19.997 1.846 0.862 0.350 0.872 0.385 CB 1.257 38 residues pruned to eliminate duplicates Z: 19 11.984 1.811 0.815 0.392 0.889 0.778 CB 1.084 19 residues pruned to eliminate duplicates Z: 24 16.669 1.679 0.668 0.650 0.957 0.478 CB 1.128 25 residues pruned to eliminate duplicates Z: 8 9.353 1.693 0.531 0.894 0.857 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 6.617 1.716 0.488 0.651 0.833 0.833 CA 1.103 7 residues pruned to eliminate duplicates Z: 8 8.592 1.517 0.598 0.802 1.000 0.571 CA 1.029 8 residues pruned to eliminate duplicates Z: 55 24.960 1.983 0.704 0.447 0.870 0.537 CB 1.219 55 residues pruned to eliminate duplicates Z: 14 8.145 1.593 0.626 0.404 0.923 0.462 CB 1.045 14 residues pruned to eliminate duplicates Z: 13 12.173 1.640 0.816 0.606 1.000 0.750 CB 1.067 13 residues pruned to eliminate duplicates Z: 10 11.815 1.839 1.126 0.530 0.889 0.778 CB 1.100 10 residues pruned to eliminate duplicates Z: 19 16.038 1.733 0.932 0.824 0.889 0.556 CB 0.959 19 residues pruned to eliminate duplicates Z: 51 22.136 1.872 0.544 0.448 0.920 0.620 CB 1.241 51 residues pruned to eliminate duplicates Z: 8 6.869 1.520 0.980 0.596 0.857 0.571 CB 0.919 8 residues pruned to eliminate duplicates Z: 22 14.659 1.840 0.563 0.411 1.000 0.429 CB 1.221 22 residues pruned to eliminate duplicates Z: 23 19.912 1.890 0.845 0.570 0.955 0.682 CB 1.191 23 residues pruned to eliminate duplicates Z: 9 13.400 1.676 0.613 0.903 1.000 0.875 CA 1.249 9 residues pruned to eliminate duplicates Z: 11 12.293 1.758 0.692 0.594 0.900 0.800 CB 1.327 11 residues pruned to eliminate duplicates Z: 36 19.238 1.919 0.660 0.453 0.886 0.457 CB 1.210 37 residues pruned to eliminate duplicates Z: 10 8.648 1.956 0.634 0.419 1.000 0.667 CB 0.981 10 residues pruned to eliminate duplicates Z: 21 20.986 1.928 0.718 0.603 0.900 0.550 CB 1.428 21 residues pruned to eliminate duplicates Z: 6 4.055 1.729 0.708 0.436 0.600 0.600 CB 1.094 Z: 6 4.548 1.379 0.712 0.464 1.000 0.400 CB 0.894 6 residues pruned to eliminate duplicates Z: 11 10.384 1.890 0.958 0.472 0.800 0.600 CB 1.141 15 residues pruned to eliminate duplicates Z: 7 5.884 1.478 0.767 0.812 0.667 0.333 C 1.052 7 residues pruned to eliminate duplicates Z: 8 14.010 1.869 0.539 0.907 1.000 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 8 17.506 1.935 1.045 0.766 1.000 0.714 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 9.765 1.605 0.625 0.861 1.000 0.800 CA 1.231 6 residues pruned to eliminate duplicates Z: 8 4.684 1.612 0.708 0.273 1.000 0.571 CB 0.831 Z: 6 5.527 1.504 0.674 0.597 1.000 0.600 CA 0.894 6 residues pruned to eliminate duplicates Z: 11 7.042 1.660 0.705 0.345 0.800 0.400 CB 1.164 8 residues pruned to eliminate duplicates Z: 22 18.146 1.974 0.929 0.504 0.857 0.524 CB 1.208 22 residues pruned to eliminate duplicates Z: 6 6.652 1.593 0.518 0.717 1.000 0.800 CA 1.011 6 residues pruned to eliminate duplicates Z: 10 14.898 1.625 0.655 0.918 1.000 1.000 CA 1.302 10 residues pruned to eliminate duplicates Z: 20 21.085 1.849 0.894 0.544 1.000 0.737 CB 1.323 23 residues pruned to eliminate duplicates Z: 12 8.858 1.695 0.744 0.524 0.909 0.727 CB 0.970 12 residues pruned to eliminate duplicates Z: 15 9.261 1.741 0.642 0.427 0.714 0.571 C 1.307 15 residues pruned to eliminate duplicates Z: 10 9.811 1.537 0.512 0.779 1.000 0.778 CB 1.101 10 residues pruned to eliminate duplicates Z: 6 2.133 1.392 0.582 0.457 0.600 0.600 CB 0.754 6 residues pruned to eliminate duplicates Z: 45 15.584 1.878 0.413 0.448 0.864 0.523 CB 1.081 45 residues pruned to eliminate duplicates Z: 22 23.149 1.906 1.035 0.628 0.905 0.524 CA 1.277 36 residues pruned to eliminate duplicates Z: 7 11.509 1.878 0.327 0.899 1.000 1.000 CA 1.348 7 residues pruned to eliminate duplicates 6 1.734 1.618 -0.099 0.299 0.800 0.400 CB 0.833 ? Z: 17 15.727 1.921 0.705 0.486 0.875 0.500 CB 1.392 17 residues pruned to eliminate duplicates Z: 10 11.356 1.845 0.445 0.518 1.000 0.667 CB 1.395 10 residues pruned to eliminate duplicates Z: 7 4.485 1.589 0.085 0.527 1.000 0.667 CB 1.035 7 residues pruned to eliminate duplicates 6 1.606 1.094 0.216 0.427 0.600 0.600 CA 0.971 ? Z: 23 17.943 1.848 0.677 0.575 0.909 0.545 CB 1.263 23 residues pruned to eliminate duplicates Z: 11 17.400 1.891 0.909 0.607 1.000 0.800 CB 1.377 11 residues pruned to eliminate duplicates Z: 8 11.785 1.684 0.594 0.841 0.857 0.286 C 1.444 8 residues pruned to eliminate duplicates Z: 8 8.529 1.530 0.613 0.873 1.000 0.857 CB 0.951 8 residues pruned to eliminate duplicates Z: 25 12.928 1.583 0.722 0.484 0.958 0.667 CB 1.027 25 residues pruned to eliminate duplicates Z: 6 7.260 1.749 0.280 0.864 1.000 0.600 CA 1.063 6 residues pruned to eliminate duplicates Z: 10 5.965 1.802 0.293 0.521 0.778 0.556 CB 1.075 10 residues pruned to eliminate duplicates Z: 26 15.162 1.767 0.679 0.574 0.880 0.760 CB 1.081 26 residues pruned to eliminate duplicates Z: 19 14.237 1.815 0.922 0.449 0.833 0.444 CA 1.216 19 residues pruned to eliminate duplicates Z: 6 2.501 1.314 0.113 0.725 1.000 0.800 CB 0.625 Z: 28 23.038 1.887 1.042 0.438 0.889 0.593 CB 1.380 28 residues pruned to eliminate duplicates Z: 7 10.605 1.836 0.245 0.889 1.000 1.000 CB 1.363 7 residues pruned to eliminate duplicates Z: 19 14.163 1.817 0.817 0.636 0.833 0.611 CA 1.068 20 residues pruned to eliminate duplicates Z: 49 24.239 1.885 0.713 0.446 0.917 0.583 CB 1.250 49 residues pruned to eliminate duplicates Z: 10 6.078 1.637 0.375 0.414 0.889 0.556 CB 1.108 10 residues pruned to eliminate duplicates Z: 11 16.368 1.760 0.715 0.916 1.000 1.000 CA 1.211 11 residues pruned to eliminate duplicates Z: 33 16.236 1.914 0.688 0.413 0.812 0.375 CB 1.198 33 residues pruned to eliminate duplicates Z: 87 28.120 1.872 0.640 0.441 0.895 0.465 CB 1.173 108 residues pruned to eliminate duplicates Z: 9 21.386 1.781 1.165 0.923 1.000 0.875 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 13.816 1.906 0.625 0.539 1.000 0.667 CB 1.432 10 residues pruned to eliminate duplicates Z: 6 3.438 1.424 0.699 0.570 0.800 0.600 CB 0.742 6 residues pruned to eliminate duplicates Z: 9 9.881 1.941 0.986 0.338 0.875 0.625 CB 1.236 9 residues pruned to eliminate duplicates Z: 6 3.204 1.622 0.546 0.590 0.600 0.600 CA 0.873 6 residues pruned to eliminate duplicates Z: 7 9.031 1.572 0.775 0.717 0.833 0.833 CB 1.302 7 residues pruned to eliminate duplicates Z: 10 11.662 1.930 0.357 0.912 1.000 0.889 CB 1.051 Z: 16 10.709 1.691 0.691 0.454 0.933 0.400 CB 1.086 16 residues pruned to eliminate duplicates Z: 14 14.404 1.891 0.865 0.529 0.846 0.538 CA 1.301 14 residues pruned to eliminate duplicates 6 1.093 1.477 0.216 0.583 0.800 0.400 CB 0.314 ? Z: 7 6.042 1.683 0.084 0.876 1.000 0.833 CA 0.983 7 residues pruned to eliminate duplicates Z: 11 5.461 1.543 0.416 0.425 0.800 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 17 13.663 1.895 0.767 0.470 0.938 0.562 CB 1.121 17 residues pruned to eliminate duplicates Z: 10 14.116 1.705 0.553 0.853 1.000 0.667 N 1.313 10 residues pruned to eliminate duplicates Z: 7 7.148 1.889 0.109 0.819 0.833 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 7 11.622 2.034 0.421 0.877 0.833 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 36 22.083 1.884 0.808 0.534 0.914 0.657 CB 1.160 36 residues pruned to eliminate duplicates Z: 9 4.137 1.486 0.291 0.225 0.875 0.500 CB 1.203 9 residues pruned to eliminate duplicates 232 residues left after pruning, divided into chains as follows: A: 47 B: 175 C: 10 CC for partial structure against native data = 51.78 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.359, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.424, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.509, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.516, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.530, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1861 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 25.472 2.235 0.504 0.555 0.931 0.690 CB 1.432 B: 10 12.777 2.139 0.889 0.355 0.889 0.556 CA 1.387 C: 27 25.933 2.256 0.580 0.502 0.885 0.577 CB 1.610 10 residues pruned to eliminate duplicates D: 68 46.746 2.245 0.859 0.511 0.910 0.582 CB 1.486 57 residues pruned to eliminate duplicates E: 32 27.257 2.222 0.602 0.561 0.871 0.774 CB 1.489 32 residues pruned to eliminate duplicates F: 6 7.916 2.043 0.166 0.812 0.800 0.400 CB 1.416 G: 31 26.566 2.182 0.609 0.581 0.900 0.700 CB 1.419 31 residues pruned to eliminate duplicates H: 9 17.244 2.117 0.311 0.873 1.000 0.875 CA 1.601 9 residues pruned to eliminate duplicates I: 29 23.715 2.101 0.797 0.443 0.929 0.607 CB 1.356 J: 30 25.611 2.237 0.508 0.568 0.897 0.724 CB 1.472 30 residues pruned to eliminate duplicates K: 6 11.816 2.271 0.125 0.866 1.000 1.000 CB 1.514 6 residues pruned to eliminate duplicates L: 72 43.307 2.214 0.667 0.500 0.915 0.606 CB 1.522 71 residues pruned to eliminate duplicates M: 21 12.265 1.819 0.624 0.466 0.850 0.600 CB 1.131 21 residues pruned to eliminate duplicates N: 29 32.412 2.282 0.694 0.573 0.929 0.786 CB 1.590 29 residues pruned to eliminate duplicates O: 28 22.431 2.040 0.962 0.480 0.852 0.593 CB 1.292 28 residues pruned to eliminate duplicates P: 36 25.793 2.072 0.665 0.454 0.914 0.571 CB 1.449 36 residues pruned to eliminate duplicates Q: 8 10.743 1.771 0.273 0.745 1.000 0.429 CA 1.448 R: 8 13.192 2.103 0.101 0.889 1.000 1.000 CA 1.549 8 residues pruned to eliminate duplicates S: 8 18.700 2.149 0.585 0.881 0.857 0.714 CA 1.754 T: 51 32.083 2.166 0.760 0.455 0.900 0.440 CB 1.384 39 residues pruned to eliminate duplicates U: 9 14.575 1.947 0.591 0.838 0.750 0.750 CB 1.659 15 residues pruned to eliminate duplicates V: 10 14.372 1.732 0.454 0.902 1.000 1.000 CA 1.357 W: 8 15.921 2.106 0.464 0.841 0.857 0.429 CA 1.698 8 residues pruned to eliminate duplicates X: 30 30.673 1.965 1.021 0.593 0.931 0.586 CB 1.409 Y: 10 13.811 1.697 0.708 0.915 1.000 0.889 CA 1.122 10 residues pruned to eliminate duplicates Z: 31 28.305 2.188 0.819 0.538 0.867 0.600 CB 1.442 31 residues pruned to eliminate duplicates Z: 13 14.139 2.196 0.542 0.411 0.833 0.417 CB 1.588 13 residues pruned to eliminate duplicates Z: 77 38.459 2.063 0.638 0.494 0.921 0.408 CB 1.426 38 residues pruned to eliminate duplicates Z: 28 19.046 1.974 0.640 0.504 0.926 0.667 CB 1.218 27 residues pruned to eliminate duplicates Z: 13 20.990 2.286 0.624 0.540 1.000 0.583 CB 1.569 13 residues pruned to eliminate duplicates Z: 30 26.754 2.200 0.604 0.571 0.931 0.690 CB 1.412 30 residues pruned to eliminate duplicates Z: 18 15.265 1.903 0.679 0.530 0.941 0.588 CB 1.195 18 residues pruned to eliminate duplicates Z: 27 19.529 2.093 0.722 0.449 0.769 0.500 CB 1.456 27 residues pruned to eliminate duplicates Z: 45 32.486 2.195 0.731 0.498 0.909 0.477 CB 1.420 45 residues pruned to eliminate duplicates Z: 6 10.471 2.172 -0.027 0.868 1.000 1.000 CB 1.620 6 residues pruned to eliminate duplicates Z: 20 21.974 2.112 0.624 0.605 0.895 0.579 CB 1.486 20 residues pruned to eliminate duplicates Z: 8 13.118 1.929 0.303 0.887 1.000 1.000 CB 1.421 8 residues pruned to eliminate duplicates Z: 9 11.272 2.033 0.007 0.905 1.000 0.875 CA 1.385 9 residues pruned to eliminate duplicates Z: 21 23.072 2.035 0.699 0.541 0.950 0.550 CB 1.508 3 residues pruned to eliminate duplicates Z: 74 42.543 2.081 0.713 0.524 0.918 0.507 CB 1.486 79 residues pruned to eliminate duplicates Z: 47 32.095 1.937 0.798 0.541 0.957 0.652 CB 1.364 47 residues pruned to eliminate duplicates Z: 14 17.114 2.238 0.551 0.547 0.846 0.462 CB 1.543 14 residues pruned to eliminate duplicates Z: 18 18.246 1.941 1.274 0.485 0.882 0.647 CB 1.154 18 residues pruned to eliminate duplicates Z: 110 41.719 2.046 0.626 0.500 0.899 0.541 CB 1.335 88 residues pruned to eliminate duplicates Z: 8 13.181 2.051 0.597 0.831 0.714 0.714 CA 1.599 8 residues pruned to eliminate duplicates Z: 8 18.185 2.069 0.581 0.874 0.857 0.714 CB 1.785 8 residues pruned to eliminate duplicates Z: 26 23.004 2.147 0.857 0.442 0.880 0.640 CB 1.392 26 residues pruned to eliminate duplicates Z: 55 32.540 2.171 0.804 0.452 0.889 0.481 CB 1.337 55 residues pruned to eliminate duplicates Z: 9 13.153 2.053 0.438 0.859 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 61 38.272 2.107 0.653 0.541 0.933 0.517 CB 1.459 61 residues pruned to eliminate duplicates Z: 10 15.612 1.759 0.675 0.880 0.889 0.667 CA 1.440 10 residues pruned to eliminate duplicates Z: 33 26.435 2.099 0.828 0.447 0.906 0.688 CB 1.419 33 residues pruned to eliminate duplicates Z: 7 3.913 1.564 0.581 0.209 0.833 0.333 C 1.093 7 residues pruned to eliminate duplicates Z: 60 30.568 2.121 0.691 0.423 0.881 0.492 CB 1.363 60 residues pruned to eliminate duplicates Z: 9 14.921 2.070 0.559 0.577 1.000 0.500 CB 1.518 9 residues pruned to eliminate duplicates Z: 7 12.644 1.908 0.280 0.873 1.000 0.833 CA 1.539 7 residues pruned to eliminate duplicates Z: 23 21.834 2.026 0.784 0.540 0.818 0.636 CB 1.514 22 residues pruned to eliminate duplicates Z: 27 22.632 1.902 0.770 0.648 0.962 0.577 CB 1.195 27 residues pruned to eliminate duplicates Z: 11 18.689 1.617 1.105 0.918 1.000 0.900 CB 1.225 11 residues pruned to eliminate duplicates Z: 8 12.573 1.978 0.178 0.866 0.857 0.714 CA 1.743 8 residues pruned to eliminate duplicates Z: 13 9.123 2.015 0.475 0.499 0.750 0.500 CB 1.182 13 residues pruned to eliminate duplicates Z: 8 10.690 2.040 0.243 0.829 0.714 0.429 CA 1.679 8 residues pruned to eliminate duplicates Z: 9 20.881 2.085 0.625 0.908 1.000 1.000 CA 1.547 9 residues pruned to eliminate duplicates Z: 10 14.786 1.843 0.520 0.921 1.000 1.000 CA 1.238 10 residues pruned to eliminate duplicates Z: 78 45.113 2.054 0.797 0.526 0.948 0.506 CB 1.432 73 residues pruned to eliminate duplicates Z: 39 25.578 2.082 0.774 0.436 0.868 0.500 CB 1.383 39 residues pruned to eliminate duplicates Z: 11 18.477 1.733 1.023 0.909 0.900 0.900 CA 1.313 11 residues pruned to eliminate duplicates Z: 50 32.060 2.059 0.607 0.567 0.878 0.510 CB 1.478 50 residues pruned to eliminate duplicates Z: 21 24.450 2.120 0.671 0.595 1.000 0.650 CB 1.410 21 residues pruned to eliminate duplicates Z: 9 21.099 2.083 0.626 0.910 1.000 0.875 CA 1.562 9 residues pruned to eliminate duplicates Z: 21 25.625 2.193 0.816 0.616 0.850 0.750 CB 1.517 21 residues pruned to eliminate duplicates Z: 26 17.359 2.016 0.824 0.403 0.840 0.600 CB 1.245 26 residues pruned to eliminate duplicates Z: 9 11.824 1.701 0.509 0.762 1.000 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 9 13.884 2.087 0.241 0.818 1.000 0.750 CA 1.439 9 residues pruned to eliminate duplicates Z: 9 12.776 1.894 0.354 0.830 0.875 0.500 C 1.514 9 residues pruned to eliminate duplicates Z: 8 14.637 2.106 0.177 0.871 1.000 1.000 CA 1.628 8 residues pruned to eliminate duplicates Z: 66 38.012 2.153 0.679 0.508 0.908 0.662 CB 1.425 66 residues pruned to eliminate duplicates Z: 10 9.430 1.802 1.226 0.352 0.778 0.556 CA 1.183 10 residues pruned to eliminate duplicates Z: 9 17.468 1.959 0.795 0.848 1.000 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 43 27.725 1.909 0.702 0.586 1.000 0.619 CB 1.213 43 residues pruned to eliminate duplicates Z: 14 14.272 1.970 0.551 0.558 0.923 0.538 CB 1.326 14 residues pruned to eliminate duplicates Z: 9 19.970 1.995 0.660 0.900 1.000 1.000 CB 1.523 9 residues pruned to eliminate duplicates Z: 28 30.041 2.245 0.725 0.605 0.926 0.741 CB 1.459 28 residues pruned to eliminate duplicates Z: 6 11.043 1.937 0.586 0.808 0.800 0.400 CA 1.536 6 residues pruned to eliminate duplicates Z: 14 15.462 2.167 0.537 0.536 0.923 0.462 CB 1.346 14 residues pruned to eliminate duplicates Z: 51 31.385 2.080 0.649 0.433 0.940 0.500 CB 1.475 54 residues pruned to eliminate duplicates Z: 10 22.411 1.936 0.826 0.889 1.000 1.000 CB 1.522 10 residues pruned to eliminate duplicates Z: 39 24.428 2.055 0.611 0.553 0.895 0.658 CB 1.270 39 residues pruned to eliminate duplicates Z: 10 14.936 1.721 0.523 0.900 1.000 0.889 CA 1.357 10 residues pruned to eliminate duplicates Z: 20 26.766 2.198 0.831 0.626 0.895 0.684 CB 1.515 20 residues pruned to eliminate duplicates Z: 31 29.954 2.234 0.819 0.576 0.867 0.800 CB 1.444 31 residues pruned to eliminate duplicates Z: 10 12.516 1.693 0.639 0.848 1.000 1.000 CB 1.114 10 residues pruned to eliminate duplicates Z: 31 22.391 1.893 0.720 0.570 0.933 0.667 CB 1.257 31 residues pruned to eliminate duplicates Z: 9 18.041 2.037 0.507 0.880 1.000 0.750 CA 1.506 9 residues pruned to eliminate duplicates Z: 32 25.327 2.067 0.711 0.477 0.903 0.548 CB 1.458 23 residues pruned to eliminate duplicates Z: 30 22.024 2.107 0.861 0.436 0.862 0.552 CB 1.293 30 residues pruned to eliminate duplicates Z: 11 21.719 1.627 1.390 0.914 1.000 0.700 CA 1.248 11 residues pruned to eliminate duplicates Z: 7 15.098 1.863 0.551 0.855 1.000 0.667 O 1.574 7 residues pruned to eliminate duplicates Z: 9 18.671 2.082 0.397 0.878 1.000 1.000 CB 1.647 9 residues pruned to eliminate duplicates Z: 20 29.699 2.216 0.900 0.648 0.947 0.579 CB 1.489 20 residues pruned to eliminate duplicates Z: 29 24.877 2.054 1.017 0.537 0.857 0.679 CB 1.277 29 residues pruned to eliminate duplicates Z: 7 7.902 1.882 0.120 0.817 1.000 0.500 CA 1.162 7 residues pruned to eliminate duplicates Z: 13 18.893 2.006 0.699 0.575 1.000 0.667 CB 1.489 13 residues pruned to eliminate duplicates Z: 30 26.640 2.216 0.664 0.533 0.897 0.586 CB 1.448 30 residues pruned to eliminate duplicates Z: 6 3.126 1.568 0.421 0.377 0.600 0.600 CA 1.193 6 residues pruned to eliminate duplicates Z: 35 28.747 2.157 0.716 0.556 0.853 0.647 CB 1.479 35 residues pruned to eliminate duplicates Z: 14 16.625 1.999 0.723 0.576 1.000 0.615 CB 1.245 14 residues pruned to eliminate duplicates Z: 7 11.699 2.011 0.352 0.809 1.000 0.500 CA 1.341 7 residues pruned to eliminate duplicates Z: 57 35.012 2.119 0.816 0.434 0.857 0.464 CB 1.519 57 residues pruned to eliminate duplicates Z: 18 12.719 1.778 0.677 0.523 0.882 0.706 CB 1.146 18 residues pruned to eliminate duplicates Z: 7 9.103 1.937 0.747 0.529 0.833 0.667 CA 1.280 7 residues pruned to eliminate duplicates Z: 9 13.339 2.197 0.944 0.428 0.750 0.625 CB 1.586 9 residues pruned to eliminate duplicates Z: 64 41.078 2.175 0.696 0.500 0.937 0.603 CB 1.498 64 residues pruned to eliminate duplicates Z: 27 26.769 2.203 0.487 0.612 0.923 0.692 CB 1.561 27 residues pruned to eliminate duplicates Z: 8 12.731 2.020 0.312 0.888 0.857 0.857 CA 1.527 8 residues pruned to eliminate duplicates Z: 11 18.633 2.130 0.952 0.494 0.900 0.600 CB 1.584 11 residues pruned to eliminate duplicates Z: 9 20.242 1.944 0.783 0.909 1.000 0.875 CA 1.465 9 residues pruned to eliminate duplicates Z: 6 8.122 1.778 0.741 0.628 0.800 0.600 CA 1.300 6 residues pruned to eliminate duplicates Z: 57 37.574 2.094 0.754 0.496 0.946 0.571 CB 1.450 57 residues pruned to eliminate duplicates Z: 9 13.991 2.032 0.146 0.885 1.000 0.875 CA 1.533 9 residues pruned to eliminate duplicates Z: 12 5.214 1.813 0.519 0.181 0.636 0.364 CA 1.316 12 residues pruned to eliminate duplicates Z: 22 28.234 2.245 0.783 0.577 0.810 0.667 CB 1.766 22 residues pruned to eliminate duplicates Z: 8 4.973 1.903 0.736 0.371 0.714 0.429 CB 0.914 8 residues pruned to eliminate duplicates Z: 19 21.801 2.163 0.643 0.598 0.889 0.667 CB 1.482 19 residues pruned to eliminate duplicates Z: 26 20.347 1.905 0.602 0.641 0.920 0.600 CB 1.271 26 residues pruned to eliminate duplicates Z: 53 32.929 2.109 0.632 0.565 0.904 0.654 CB 1.378 53 residues pruned to eliminate duplicates Z: 12 16.554 2.036 0.566 0.629 1.000 0.636 CA 1.387 12 residues pruned to eliminate duplicates Z: 69 35.591 2.055 0.734 0.467 0.897 0.515 CB 1.396 66 residues pruned to eliminate duplicates Z: 21 12.311 1.961 0.534 0.390 0.800 0.500 CB 1.285 21 residues pruned to eliminate duplicates Z: 22 22.566 2.086 0.656 0.559 0.905 0.524 CB 1.487 22 residues pruned to eliminate duplicates Z: 13 13.010 1.856 0.699 0.533 1.000 0.583 CA 1.153 13 residues pruned to eliminate duplicates Z: 29 21.321 2.026 0.770 0.423 0.893 0.500 CB 1.363 29 residues pruned to eliminate duplicates Z: 21 20.259 2.120 0.490 0.617 0.900 0.600 CB 1.427 21 residues pruned to eliminate duplicates Z: 31 18.827 1.762 0.680 0.605 0.967 0.700 CB 1.088 31 residues pruned to eliminate duplicates Z: 40 22.827 2.037 0.610 0.427 0.846 0.538 CB 1.421 40 residues pruned to eliminate duplicates Z: 11 6.429 1.870 0.572 0.507 0.700 0.500 CB 0.981 11 residues pruned to eliminate duplicates Z: 21 23.779 2.057 0.675 0.599 0.900 0.650 CA 1.560 21 residues pruned to eliminate duplicates Z: 22 22.634 2.038 0.746 0.568 0.905 0.619 CA 1.437 22 residues pruned to eliminate duplicates Z: 8 26.316 2.212 0.812 0.868 1.000 0.571 CA 1.813 8 residues pruned to eliminate duplicates Z: 10 7.996 1.771 1.060 0.343 0.667 0.444 CB 1.301 10 residues pruned to eliminate duplicates Z: 7 7.442 2.038 -0.163 0.806 0.833 0.667 CA 1.636 7 residues pruned to eliminate duplicates Z: 8 13.625 2.040 0.272 0.873 1.000 0.714 CB 1.447 8 residues pruned to eliminate duplicates Z: 9 11.930 1.905 0.364 0.755 0.875 0.375 CA 1.478 9 residues pruned to eliminate duplicates Z: 26 22.005 2.136 0.754 0.480 0.880 0.600 CB 1.361 26 residues pruned to eliminate duplicates Z: 40 26.480 2.072 0.740 0.451 0.923 0.590 CB 1.340 40 residues pruned to eliminate duplicates Z: 51 28.010 2.169 0.564 0.490 0.860 0.500 CB 1.371 51 residues pruned to eliminate duplicates Z: 28 21.469 2.115 0.587 0.481 0.852 0.481 CB 1.474 28 residues pruned to eliminate duplicates Z: 20 15.934 2.077 0.481 0.509 0.895 0.421 CB 1.316 20 residues pruned to eliminate duplicates Z: 10 11.513 1.743 0.318 0.824 0.889 0.556 N 1.420 10 residues pruned to eliminate duplicates Z: 8 4.531 1.844 0.652 0.424 0.714 0.429 CB 0.851 8 residues pruned to eliminate duplicates Z: 30 18.305 2.094 0.567 0.429 0.793 0.310 CB 1.406 30 residues pruned to eliminate duplicates Z: 71 43.987 2.077 0.782 0.544 0.929 0.600 CB 1.465 71 residues pruned to eliminate duplicates Z: 13 11.811 1.842 0.236 0.639 0.917 0.500 CB 1.434 Z: 18 19.570 2.148 0.540 0.522 0.941 0.529 CA 1.492 18 residues pruned to eliminate duplicates Z: 6 2.683 1.413 0.237 0.336 0.800 0.400 CB 1.027 Z: 8 6.252 1.469 0.533 0.608 0.857 0.714 CA 1.105 8 residues pruned to eliminate duplicates Z: 23 20.694 2.052 0.680 0.614 0.864 0.500 CB 1.330 23 residues pruned to eliminate duplicates Z: 9 19.941 1.985 0.698 0.927 1.000 1.000 CA 1.466 9 residues pruned to eliminate duplicates Z: 58 29.094 2.044 0.611 0.444 0.842 0.404 CB 1.473 58 residues pruned to eliminate duplicates Z: 6 3.975 1.734 0.104 0.763 0.800 0.800 CB 0.920 6 residues pruned to eliminate duplicates Z: 12 17.622 1.651 0.825 0.898 1.000 0.818 CB 1.261 12 residues pruned to eliminate duplicates Z: 38 27.334 2.160 0.894 0.441 0.892 0.459 CB 1.309 38 residues pruned to eliminate duplicates Z: 26 23.465 2.021 0.821 0.515 0.920 0.640 CB 1.365 32 residues pruned to eliminate duplicates Z: 29 23.442 2.178 0.498 0.541 0.929 0.679 CB 1.404 29 residues pruned to eliminate duplicates Z: 22 22.856 2.003 0.667 0.563 1.000 0.476 CA 1.405 22 residues pruned to eliminate duplicates Z: 26 23.773 2.082 0.720 0.527 0.920 0.640 CB 1.405 26 residues pruned to eliminate duplicates Z: 11 13.970 1.646 0.551 0.874 1.000 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 32 25.758 2.110 0.742 0.452 0.839 0.452 CB 1.577 32 residues pruned to eliminate duplicates Z: 27 17.323 1.954 0.572 0.456 0.885 0.615 CB 1.309 27 residues pruned to eliminate duplicates Z: 57 30.634 2.092 0.716 0.433 0.893 0.500 CB 1.368 57 residues pruned to eliminate duplicates Z: 48 36.365 2.162 0.666 0.589 0.915 0.660 CB 1.478 48 residues pruned to eliminate duplicates Z: 10 9.577 1.969 0.661 0.387 0.889 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 44 35.064 2.146 0.659 0.513 0.930 0.535 CB 1.594 49 residues pruned to eliminate duplicates Z: 23 25.055 2.092 0.934 0.506 0.864 0.636 CB 1.519 23 residues pruned to eliminate duplicates Z: 8 18.851 2.046 0.460 0.907 1.000 0.714 CA 1.695 8 residues pruned to eliminate duplicates Z: 21 20.552 1.949 0.611 0.563 1.000 0.750 CB 1.377 21 residues pruned to eliminate duplicates Z: 10 10.095 1.861 0.877 0.384 0.889 0.333 CB 1.227 10 residues pruned to eliminate duplicates Z: 9 7.201 1.808 0.320 0.830 0.875 0.500 CB 0.917 9 residues pruned to eliminate duplicates Z: 32 35.035 2.243 0.844 0.527 0.968 0.581 CB 1.531 32 residues pruned to eliminate duplicates Z: 46 35.665 2.176 0.845 0.544 0.889 0.578 CB 1.428 46 residues pruned to eliminate duplicates Z: 7 22.990 2.218 1.019 0.776 1.000 1.000 CB 1.643 7 residues pruned to eliminate duplicates Z: 25 20.830 1.964 0.717 0.580 0.958 0.708 CB 1.219 25 residues pruned to eliminate duplicates Z: 13 17.227 1.971 0.622 0.757 1.000 0.917 CB 1.237 13 residues pruned to eliminate duplicates Z: 41 27.307 2.029 0.779 0.481 0.925 0.550 CB 1.318 41 residues pruned to eliminate duplicates Z: 26 14.990 1.993 0.631 0.433 0.880 0.440 CB 1.123 26 residues pruned to eliminate duplicates Z: 28 15.394 1.919 0.518 0.353 0.852 0.556 CB 1.400 28 residues pruned to eliminate duplicates Z: 11 11.115 1.658 0.301 0.921 1.000 1.000 CA 1.147 11 residues pruned to eliminate duplicates Z: 55 28.502 1.992 0.534 0.539 0.944 0.537 CB 1.294 55 residues pruned to eliminate duplicates Z: 26 25.719 2.047 0.702 0.484 0.960 0.680 CB 1.563 26 residues pruned to eliminate duplicates Z: 19 22.145 2.166 0.649 0.557 0.944 0.333 CB 1.464 19 residues pruned to eliminate duplicates Z: 17 18.371 2.019 0.614 0.556 0.938 0.500 CA 1.424 17 residues pruned to eliminate duplicates Z: 23 18.934 2.030 0.459 0.535 1.000 0.545 CB 1.318 23 residues pruned to eliminate duplicates Z: 6 3.941 1.742 -0.083 0.870 1.000 0.400 CB 0.806 6 residues pruned to eliminate duplicates Z: 27 20.882 2.052 1.002 0.466 0.808 0.577 CB 1.277 27 residues pruned to eliminate duplicates Z: 9 12.837 2.176 0.607 0.505 0.875 0.750 CB 1.476 9 residues pruned to eliminate duplicates Z: 52 31.042 2.091 0.748 0.474 0.882 0.510 CB 1.384 52 residues pruned to eliminate duplicates Z: 18 15.107 1.856 0.644 0.525 0.882 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 6 4.793 1.606 0.355 0.888 1.000 0.800 CB 0.710 6 residues pruned to eliminate duplicates Z: 7 7.075 1.671 0.395 0.516 1.000 0.333 CA 1.220 7 residues pruned to eliminate duplicates Z: 40 31.783 2.195 0.766 0.487 0.923 0.462 CB 1.441 40 residues pruned to eliminate duplicates Z: 6 11.409 2.008 0.164 0.874 1.000 1.000 CA 1.589 6 residues pruned to eliminate duplicates Z: 21 17.378 2.110 0.573 0.422 0.900 0.550 CB 1.411 21 residues pruned to eliminate duplicates Z: 19 26.164 2.254 0.733 0.595 1.000 0.722 CB 1.442 19 residues pruned to eliminate duplicates Z: 20 19.488 1.984 0.815 0.481 0.947 0.632 CB 1.336 20 residues pruned to eliminate duplicates Z: 8 7.495 1.578 0.661 0.901 1.000 0.714 CB 0.771 8 residues pruned to eliminate duplicates Z: 71 37.859 2.067 0.822 0.507 0.886 0.543 CB 1.347 71 residues pruned to eliminate duplicates Z: 6 4.062 1.392 0.111 0.741 1.000 0.600 C 0.946 Z: 57 31.298 2.134 0.678 0.450 0.857 0.589 CB 1.434 57 residues pruned to eliminate duplicates Z: 9 18.169 1.955 0.549 0.879 1.000 0.625 CA 1.538 9 residues pruned to eliminate duplicates Z: 12 22.628 2.312 0.982 0.562 0.909 0.727 CB 1.542 12 residues pruned to eliminate duplicates Z: 7 4.719 1.619 0.326 0.512 1.000 0.500 N 0.887 Z: 10 8.286 1.722 0.631 0.529 0.889 0.556 CA 1.075 10 residues pruned to eliminate duplicates Z: 52 36.554 2.096 0.792 0.537 0.941 0.686 CB 1.396 52 residues pruned to eliminate duplicates Z: 13 15.515 1.662 0.837 0.875 0.917 0.667 CA 1.164 13 residues pruned to eliminate duplicates Z: 6 5.516 1.270 0.372 0.845 1.000 0.800 CA 1.053 6 residues pruned to eliminate duplicates Z: 9 12.919 1.942 0.420 0.746 1.000 0.750 CB 1.330 9 residues pruned to eliminate duplicates Z: 7 6.748 1.708 0.463 0.826 0.833 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 9 6.945 1.674 0.867 0.453 0.875 0.500 CB 0.942 5 residues pruned to eliminate duplicates Z: 9 14.979 1.875 0.381 0.862 1.000 0.500 C 1.502 9 residues pruned to eliminate duplicates Z: 9 4.840 1.679 1.016 0.360 0.500 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 8 8.558 1.668 0.621 0.734 0.857 0.429 CA 1.131 8 residues pruned to eliminate duplicates Z: 77 39.415 2.086 0.637 0.508 0.921 0.579 CB 1.426 77 residues pruned to eliminate duplicates Z: 44 33.396 2.179 0.678 0.519 0.884 0.628 CB 1.547 44 residues pruned to eliminate duplicates Z: 10 19.703 1.751 1.078 0.874 1.000 0.889 CB 1.314 10 residues pruned to eliminate duplicates Z: 7 5.203 1.575 0.576 0.896 1.000 0.667 CB 0.613 7 residues pruned to eliminate duplicates Z: 10 23.986 2.126 1.172 0.557 1.000 0.778 CB 1.638 10 residues pruned to eliminate duplicates Z: 67 34.914 2.060 0.678 0.454 0.909 0.591 CB 1.434 67 residues pruned to eliminate duplicates Z: 54 24.468 2.108 0.665 0.422 0.811 0.453 CB 1.279 54 residues pruned to eliminate duplicates Z: 19 17.922 2.137 0.385 0.534 0.889 0.611 CB 1.552 19 residues pruned to eliminate duplicates Z: 17 16.014 2.101 0.892 0.420 0.812 0.688 CB 1.347 17 residues pruned to eliminate duplicates 6 1.682 0.925 0.432 0.289 1.000 0.600 O 0.720 ? Z: 76 36.988 2.065 0.716 0.501 0.933 0.493 CB 1.290 77 residues pruned to eliminate duplicates Z: 16 11.267 1.851 0.525 0.422 0.933 0.533 CB 1.198 29 residues pruned to eliminate duplicates Z: 27 27.791 2.117 0.756 0.523 0.923 0.577 CB 1.553 27 residues pruned to eliminate duplicates Z: 10 16.584 1.690 0.951 0.886 1.000 0.667 CA 1.209 10 residues pruned to eliminate duplicates Z: 9 16.352 1.971 0.540 0.847 0.875 0.750 CA 1.616 9 residues pruned to eliminate duplicates Z: 19 22.112 2.028 0.791 0.491 0.944 0.667 CB 1.532 19 residues pruned to eliminate duplicates Z: 13 12.609 2.027 0.659 0.468 0.833 0.667 CB 1.342 13 residues pruned to eliminate duplicates Z: 22 23.148 2.027 0.584 0.605 1.000 0.476 CB 1.424 22 residues pruned to eliminate duplicates Z: 11 7.883 1.885 0.436 0.339 0.800 0.500 CB 1.372 11 residues pruned to eliminate duplicates 6 1.658 1.491 -0.200 0.476 0.800 0.400 N 0.796 ? Z: 21 19.391 2.190 0.559 0.490 0.900 0.550 CB 1.425 21 residues pruned to eliminate duplicates Z: 13 11.193 2.018 0.652 0.487 0.833 0.500 CB 1.179 13 residues pruned to eliminate duplicates Z: 8 12.625 1.921 0.572 0.669 1.000 0.714 CA 1.352 8 residues pruned to eliminate duplicates Z: 37 22.875 2.128 0.518 0.472 0.806 0.361 CB 1.507 37 residues pruned to eliminate duplicates Z: 46 23.250 2.088 0.525 0.442 0.911 0.467 CB 1.268 46 residues pruned to eliminate duplicates Z: 21 11.570 1.981 0.671 0.374 0.700 0.350 CB 1.277 21 residues pruned to eliminate duplicates Z: 16 10.910 1.914 0.679 0.411 0.867 0.533 CB 1.111 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 27.460 2.083 0.790 0.580 1.000 0.600 CB 1.525 21 residues pruned to eliminate duplicates Z: 42 37.200 2.158 0.819 0.519 0.927 0.634 CB 1.567 42 residues pruned to eliminate duplicates Z: 21 24.443 2.048 0.749 0.557 1.000 0.500 CB 1.443 21 residues pruned to eliminate duplicates Z: 67 43.242 2.172 0.738 0.520 0.924 0.621 CB 1.496 67 residues pruned to eliminate duplicates Z: 22 22.610 2.078 0.699 0.532 0.905 0.571 CB 1.496 22 residues pruned to eliminate duplicates Z: 22 20.651 2.078 0.628 0.545 0.857 0.667 CA 1.488 22 residues pruned to eliminate duplicates Z: 21 24.240 2.124 0.732 0.599 0.900 0.600 CA 1.490 21 residues pruned to eliminate duplicates Z: 22 23.677 2.079 0.629 0.580 0.952 0.619 CB 1.483 22 residues pruned to eliminate duplicates Z: 23 21.136 1.958 0.599 0.621 0.909 0.591 CB 1.412 23 residues pruned to eliminate duplicates Z: 22 15.850 1.948 0.646 0.390 0.810 0.381 CB 1.497 22 residues pruned to eliminate duplicates Z: 20 23.333 2.048 0.661 0.561 0.947 0.632 CA 1.566 20 residues pruned to eliminate duplicates Z: 22 23.185 2.043 0.785 0.550 0.905 0.524 CA 1.460 22 residues pruned to eliminate duplicates Z: 21 21.323 2.129 0.505 0.581 0.900 0.400 CB 1.530 21 residues pruned to eliminate duplicates Z: 22 20.399 2.021 0.711 0.562 0.857 0.524 CB 1.414 22 residues pruned to eliminate duplicates Z: 22 23.753 2.052 0.780 0.574 0.905 0.619 CA 1.460 22 residues pruned to eliminate duplicates Z: 23 22.160 2.024 0.641 0.567 0.909 0.455 CB 1.467 23 residues pruned to eliminate duplicates Z: 21 25.856 2.031 0.664 0.603 1.000 0.600 CA 1.552 21 residues pruned to eliminate duplicates Z: 21 23.154 1.952 0.774 0.638 0.950 0.650 CA 1.384 21 residues pruned to eliminate duplicates Z: 17 31.097 2.356 0.726 0.656 0.938 0.750 CB 1.764 17 residues pruned to eliminate duplicates Z: 30 29.960 2.237 0.629 0.586 0.931 0.586 CB 1.510 30 residues pruned to eliminate duplicates Z: 28 27.729 2.266 0.565 0.560 0.926 0.630 CB 1.533 28 residues pruned to eliminate duplicates Z: 12 10.664 2.115 0.578 0.412 0.818 0.545 CB 1.290 12 residues pruned to eliminate duplicates Z: 30 28.746 2.251 0.587 0.561 0.931 0.655 CB 1.513 30 residues pruned to eliminate duplicates Z: 30 29.055 2.192 0.663 0.564 0.897 0.690 CB 1.551 30 residues pruned to eliminate duplicates Z: 36 31.659 2.136 0.888 0.564 0.914 0.657 CB 1.364 36 residues pruned to eliminate duplicates Z: 49 33.811 2.158 0.602 0.547 0.917 0.688 CB 1.471 49 residues pruned to eliminate duplicates Z: 32 26.768 2.216 0.595 0.551 0.903 0.613 CB 1.433 32 residues pruned to eliminate duplicates Z: 20 25.399 2.201 0.615 0.584 0.947 0.684 CB 1.596 20 residues pruned to eliminate duplicates Z: 29 31.395 2.271 0.736 0.570 0.929 0.786 CB 1.514 29 residues pruned to eliminate duplicates Z: 31 26.134 2.225 0.699 0.542 0.900 0.600 CB 1.347 31 residues pruned to eliminate duplicates Z: 48 37.683 2.170 0.733 0.550 0.936 0.596 CB 1.487 48 residues pruned to eliminate duplicates Z: 31 29.324 2.237 0.707 0.556 0.900 0.667 CB 1.476 31 residues pruned to eliminate duplicates Z: 31 31.039 2.264 0.732 0.557 0.900 0.567 CB 1.519 31 residues pruned to eliminate duplicates Z: 31 27.443 2.226 0.663 0.545 0.900 0.667 CB 1.438 31 residues pruned to eliminate duplicates Z: 32 26.948 2.239 0.529 0.535 0.903 0.613 CB 1.513 32 residues pruned to eliminate duplicates Z: 31 31.273 2.239 0.796 0.553 0.900 0.667 CB 1.497 31 residues pruned to eliminate duplicates Z: 31 27.655 2.181 0.773 0.528 0.900 0.733 CB 1.411 31 residues pruned to eliminate duplicates Z: 31 30.649 2.233 0.783 0.560 0.933 0.667 CB 1.421 31 residues pruned to eliminate duplicates Z: 30 31.676 2.241 0.803 0.568 0.931 0.759 CB 1.464 30 residues pruned to eliminate duplicates Z: 30 27.614 2.219 0.689 0.550 0.897 0.724 CB 1.453 30 residues pruned to eliminate duplicates Z: 14 12.266 2.039 0.384 0.501 0.923 0.538 CB 1.306 14 residues pruned to eliminate duplicates Z: 13 17.797 2.081 0.690 0.614 1.000 0.667 CB 1.311 13 residues pruned to eliminate duplicates Z: 30 32.086 2.227 0.878 0.582 0.897 0.724 CB 1.468 30 residues pruned to eliminate duplicates Z: 14 12.839 1.936 0.798 0.477 0.846 0.692 CB 1.238 14 residues pruned to eliminate duplicates Z: 15 12.766 1.992 0.448 0.516 0.929 0.643 CB 1.254 15 residues pruned to eliminate duplicates Z: 21 20.851 2.080 0.605 0.541 0.950 0.600 CB 1.412 21 residues pruned to eliminate duplicates Z: 21 17.445 2.133 0.344 0.577 0.850 0.600 CB 1.487 21 residues pruned to eliminate duplicates Z: 20 22.231 2.218 0.657 0.572 0.895 0.579 CB 1.446 20 residues pruned to eliminate duplicates Z: 22 22.149 2.139 0.694 0.570 0.857 0.571 CB 1.455 22 residues pruned to eliminate duplicates Z: 26 22.478 2.131 0.601 0.501 0.880 0.560 CB 1.497 26 residues pruned to eliminate duplicates Z: 21 20.228 2.156 0.705 0.536 0.850 0.600 CB 1.396 21 residues pruned to eliminate duplicates Z: 44 31.078 2.087 0.657 0.521 0.860 0.535 CB 1.559 44 residues pruned to eliminate duplicates Z: 20 21.666 2.197 0.685 0.534 0.895 0.526 CB 1.451 20 residues pruned to eliminate duplicates Z: 20 23.794 2.204 0.808 0.536 0.895 0.526 CB 1.478 20 residues pruned to eliminate duplicates Z: 21 27.749 2.133 0.807 0.587 1.000 0.650 CB 1.480 21 residues pruned to eliminate duplicates Z: 27 25.750 2.210 0.741 0.531 0.808 0.577 CB 1.575 27 residues pruned to eliminate duplicates Z: 21 23.794 2.173 0.662 0.592 0.950 0.650 CB 1.421 21 residues pruned to eliminate duplicates Z: 20 26.455 2.229 0.801 0.596 0.947 0.526 CB 1.456 20 residues pruned to eliminate duplicates Z: 18 22.435 2.263 0.636 0.552 0.941 0.588 CB 1.485 18 residues pruned to eliminate duplicates Z: 21 26.712 2.143 0.747 0.562 1.000 0.600 CB 1.503 21 residues pruned to eliminate duplicates Z: 22 25.867 2.055 0.851 0.628 1.000 0.619 CB 1.316 22 residues pruned to eliminate duplicates Z: 48 37.057 2.192 0.854 0.544 0.872 0.745 CB 1.461 48 residues pruned to eliminate duplicates Z: 30 35.367 2.275 0.833 0.567 0.931 0.793 CB 1.585 30 residues pruned to eliminate duplicates Z: 11 16.510 2.237 0.891 0.444 0.800 0.600 CB 1.635 11 residues pruned to eliminate duplicates Z: 35 29.981 2.180 0.797 0.539 0.912 0.559 CB 1.385 35 residues pruned to eliminate duplicates Z: 25 29.595 2.258 0.784 0.531 0.875 0.625 CB 1.662 25 residues pruned to eliminate duplicates Z: 32 30.461 2.196 0.728 0.564 0.903 0.742 CB 1.500 32 residues pruned to eliminate duplicates Z: 18 27.150 2.258 0.705 0.586 0.882 0.706 CA 1.786 18 residues pruned to eliminate duplicates Z: 32 31.539 2.239 0.822 0.571 0.903 0.774 CB 1.436 32 residues pruned to eliminate duplicates Z: 57 41.702 2.219 0.854 0.500 0.911 0.589 CB 1.488 57 residues pruned to eliminate duplicates Z: 62 36.235 2.190 0.623 0.492 0.902 0.639 CB 1.459 62 residues pruned to eliminate duplicates Z: 46 33.452 2.212 0.721 0.499 0.889 0.533 CB 1.475 46 residues pruned to eliminate duplicates Z: 28 30.021 2.288 0.758 0.513 0.926 0.667 CB 1.532 28 residues pruned to eliminate duplicates Z: 20 21.947 2.183 0.678 0.559 0.895 0.632 CB 1.451 20 residues pruned to eliminate duplicates Z: 48 30.470 2.098 0.692 0.501 0.872 0.596 CB 1.433 48 residues pruned to eliminate duplicates Z: 108 47.795 2.111 0.796 0.511 0.869 0.551 CB 1.387 108 residues pruned to eliminate duplicates Z: 21 21.744 2.146 0.589 0.578 0.900 0.700 CB 1.470 21 residues pruned to eliminate duplicates Z: 83 40.226 2.200 0.666 0.495 0.854 0.622 CB 1.427 83 residues pruned to eliminate duplicates Z: 88 38.109 2.141 0.658 0.482 0.851 0.540 CB 1.378 88 residues pruned to eliminate duplicates Z: 36 30.082 2.123 0.775 0.564 0.886 0.686 CB 1.431 36 residues pruned to eliminate duplicates Z: 35 27.189 2.114 0.742 0.488 0.912 0.706 CB 1.406 35 residues pruned to eliminate duplicates Z: 89 34.592 2.024 0.767 0.445 0.852 0.443 CB 1.280 89 residues pruned to eliminate duplicates Z: 88 39.471 2.167 0.705 0.470 0.851 0.494 CB 1.388 88 residues pruned to eliminate duplicates Z: 100 47.675 2.176 0.728 0.508 0.899 0.515 CB 1.406 100 residues pruned to eliminate duplicates Z: 58 30.255 2.075 0.606 0.497 0.895 0.632 CB 1.348 23 residues pruned to eliminate duplicates Z: 6 3.915 1.502 0.190 0.430 1.000 0.600 C 1.053 6 residues pruned to eliminate duplicates Z: 29 20.259 2.072 0.776 0.497 0.857 0.536 CB 1.218 29 residues pruned to eliminate duplicates Z: 16 11.126 1.854 0.622 0.499 0.933 0.467 CB 1.025 16 residues pruned to eliminate duplicates Z: 41 24.259 2.049 0.645 0.453 0.900 0.525 CB 1.327 41 residues pruned to eliminate duplicates Z: 27 23.034 2.122 0.679 0.483 0.923 0.346 CB 1.397 27 residues pruned to eliminate duplicates Z: 17 19.393 2.074 0.963 0.417 0.938 0.500 CB 1.386 17 residues pruned to eliminate duplicates Z: 7 3.010 1.390 0.447 0.459 0.833 0.500 CB 0.764 7 residues pruned to eliminate duplicates Z: 47 37.110 2.206 0.818 0.499 0.935 0.587 CB 1.461 47 residues pruned to eliminate duplicates Z: 22 16.085 1.912 1.111 0.403 0.857 0.524 CB 1.124 22 residues pruned to eliminate duplicates Z: 26 26.057 2.110 1.102 0.454 0.880 0.600 CB 1.399 26 residues pruned to eliminate duplicates Z: 16 18.157 2.007 1.175 0.406 0.933 0.467 CB 1.271 16 residues pruned to eliminate duplicates Z: 15 20.508 2.087 1.356 0.429 0.929 0.571 CB 1.292 15 residues pruned to eliminate duplicates Z: 19 14.428 1.906 1.075 0.386 0.778 0.500 CB 1.247 19 residues pruned to eliminate duplicates Z: 12 22.321 2.082 1.383 0.409 0.909 0.455 CB 1.643 12 residues pruned to eliminate duplicates Z: 15 20.279 2.106 1.145 0.432 0.929 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 13 19.590 2.198 1.090 0.413 0.917 0.583 CB 1.472 13 residues pruned to eliminate duplicates Z: 16 15.544 2.037 1.071 0.378 0.867 0.600 CB 1.251 16 residues pruned to eliminate duplicates Z: 15 15.670 2.044 1.090 0.399 0.857 0.571 CB 1.272 15 residues pruned to eliminate duplicates Z: 12 18.786 2.103 1.227 0.397 0.909 0.455 CB 1.482 12 residues pruned to eliminate duplicates Z: 27 22.374 2.061 0.964 0.461 0.846 0.577 CB 1.333 27 residues pruned to eliminate duplicates Z: 25 29.631 2.175 1.050 0.535 0.917 0.583 CB 1.430 25 residues pruned to eliminate duplicates Z: 47 33.759 2.211 0.727 0.484 0.913 0.543 CB 1.451 47 residues pruned to eliminate duplicates Z: 50 32.673 2.195 0.741 0.467 0.857 0.490 CB 1.474 50 residues pruned to eliminate duplicates Z: 30 25.993 2.155 0.813 0.448 0.897 0.690 CB 1.454 30 residues pruned to eliminate duplicates Z: 50 38.821 2.191 0.853 0.496 0.959 0.571 CB 1.429 50 residues pruned to eliminate duplicates Z: 54 31.097 2.132 0.676 0.451 0.925 0.434 CB 1.359 54 residues pruned to eliminate duplicates Z: 27 22.999 2.080 0.941 0.439 0.885 0.577 CB 1.345 27 residues pruned to eliminate duplicates Z: 24 26.114 2.159 1.031 0.492 0.913 0.609 CB 1.372 24 residues pruned to eliminate duplicates Z: 55 32.802 2.179 0.729 0.463 0.907 0.537 CB 1.356 55 residues pruned to eliminate duplicates Z: 40 27.708 2.231 0.592 0.472 0.923 0.436 CB 1.392 40 residues pruned to eliminate duplicates Z: 31 31.238 2.281 0.705 0.512 0.967 0.400 CB 1.498 31 residues pruned to eliminate duplicates Z: 32 23.786 2.100 0.860 0.394 0.935 0.581 CB 1.307 32 residues pruned to eliminate duplicates Z: 46 35.532 2.227 0.802 0.488 0.911 0.578 CB 1.465 46 residues pruned to eliminate duplicates Z: 42 26.123 2.154 0.642 0.425 0.878 0.488 CB 1.420 42 residues pruned to eliminate duplicates Z: 78 37.813 2.028 0.832 0.492 0.922 0.481 CB 1.268 77 residues pruned to eliminate duplicates Z: 9 11.853 1.997 0.829 0.509 0.750 0.500 CB 1.516 9 residues pruned to eliminate duplicates Z: 29 20.823 2.070 0.662 0.452 0.857 0.464 CB 1.402 29 residues pruned to eliminate duplicates Z: 30 18.209 2.036 0.585 0.474 0.793 0.345 CB 1.357 30 residues pruned to eliminate duplicates Z: 52 34.476 2.203 0.774 0.452 0.922 0.451 CB 1.408 52 residues pruned to eliminate duplicates Z: 52 31.652 2.172 0.723 0.438 0.922 0.510 CB 1.370 52 residues pruned to eliminate duplicates Z: 49 36.420 2.173 0.862 0.481 0.917 0.562 CB 1.444 49 residues pruned to eliminate duplicates Z: 57 34.140 2.155 0.799 0.451 0.893 0.536 CB 1.385 57 residues pruned to eliminate duplicates Z: 77 37.300 2.038 0.778 0.509 0.908 0.487 CB 1.289 77 residues pruned to eliminate duplicates Z: 31 21.146 2.195 0.493 0.430 0.867 0.400 CB 1.462 31 residues pruned to eliminate duplicates Z: 29 19.509 2.153 0.672 0.424 0.786 0.357 CB 1.411 29 residues pruned to eliminate duplicates Z: 52 30.603 2.034 0.681 0.540 0.922 0.510 CB 1.308 53 residues pruned to eliminate duplicates Z: 9 18.790 2.046 0.651 0.753 1.000 0.500 CA 1.569 9 residues pruned to eliminate duplicates Z: 76 38.618 2.069 0.769 0.491 0.920 0.547 CB 1.336 76 residues pruned to eliminate duplicates Z: 27 20.582 2.216 0.456 0.501 0.885 0.500 CB 1.413 27 residues pruned to eliminate duplicates Z: 76 41.100 2.087 0.832 0.522 0.907 0.520 CB 1.339 76 residues pruned to eliminate duplicates Z: 56 35.282 2.195 0.784 0.458 0.909 0.545 CB 1.394 56 residues pruned to eliminate duplicates Z: 38 20.501 2.041 0.597 0.423 0.838 0.541 CB 1.338 38 residues pruned to eliminate duplicates Z: 51 37.573 2.214 0.862 0.451 0.940 0.500 CB 1.442 51 residues pruned to eliminate duplicates Z: 77 38.104 2.029 0.793 0.504 0.921 0.553 CB 1.299 77 residues pruned to eliminate duplicates Z: 62 31.923 2.046 0.673 0.510 0.902 0.574 CB 1.310 62 residues pruned to eliminate duplicates Z: 29 23.327 1.896 0.861 0.610 0.929 0.643 CB 1.213 29 residues pruned to eliminate duplicates Z: 128 50.152 2.102 0.662 0.490 0.906 0.504 CB 1.422 154 residues pruned to eliminate duplicates Z: 6 5.313 1.406 0.597 0.592 1.000 0.600 C 0.968 Z: 6 3.053 1.365 0.725 0.289 0.800 0.600 CA 0.918 6 residues pruned to eliminate duplicates Z: 29 24.820 2.096 0.682 0.432 0.964 0.607 CB 1.481 29 residues pruned to eliminate duplicates Z: 55 33.216 2.126 0.715 0.438 0.907 0.500 CB 1.457 55 residues pruned to eliminate duplicates Z: 49 28.932 2.116 0.676 0.444 0.854 0.521 CB 1.460 49 residues pruned to eliminate duplicates Z: 78 41.301 2.076 0.653 0.516 0.961 0.571 CB 1.404 78 residues pruned to eliminate duplicates Z: 78 40.571 2.079 0.692 0.519 0.909 0.532 CB 1.418 78 residues pruned to eliminate duplicates Z: 26 24.345 2.099 0.828 0.487 0.960 0.600 CB 1.339 26 residues pruned to eliminate duplicates Z: 76 40.255 2.127 0.671 0.473 0.907 0.533 CB 1.482 76 residues pruned to eliminate duplicates Z: 58 33.901 2.110 0.689 0.434 0.895 0.439 CB 1.507 58 residues pruned to eliminate duplicates Z: 74 40.504 2.091 0.706 0.524 0.904 0.479 CB 1.435 74 residues pruned to eliminate duplicates Z: 22 24.748 2.065 0.743 0.500 0.952 0.619 CB 1.576 22 residues pruned to eliminate duplicates Z: 68 36.474 2.108 0.622 0.490 0.925 0.522 CB 1.422 68 residues pruned to eliminate duplicates Z: 53 33.360 2.172 0.591 0.462 0.923 0.519 CB 1.507 53 residues pruned to eliminate duplicates Z: 27 28.555 2.114 1.050 0.457 0.923 0.615 CB 1.462 27 residues pruned to eliminate duplicates Z: 30 23.432 2.090 0.711 0.464 0.931 0.655 CB 1.355 30 residues pruned to eliminate duplicates Z: 49 30.122 2.115 0.606 0.470 0.896 0.583 CB 1.473 49 residues pruned to eliminate duplicates Z: 64 35.324 2.057 0.712 0.507 0.905 0.460 CB 1.386 64 residues pruned to eliminate duplicates Z: 35 28.875 2.101 0.717 0.466 0.882 0.500 CB 1.610 35 residues pruned to eliminate duplicates Z: 75 42.751 2.082 0.771 0.507 0.892 0.541 CB 1.500 75 residues pruned to eliminate duplicates Z: 24 25.561 2.055 0.718 0.490 0.957 0.652 CB 1.594 24 residues pruned to eliminate duplicates Z: 49 30.072 2.140 0.586 0.451 0.854 0.479 CB 1.574 49 residues pruned to eliminate duplicates Z: 34 27.198 2.165 0.664 0.502 0.848 0.576 CB 1.545 34 residues pruned to eliminate duplicates Z: 61 32.494 2.092 0.656 0.418 0.883 0.483 CB 1.493 61 residues pruned to eliminate duplicates Z: 85 44.875 2.058 0.738 0.494 0.917 0.488 CB 1.502 75 residues pruned to eliminate duplicates Z: 7 11.572 1.763 0.689 0.777 0.833 0.333 CA 1.491 7 residues pruned to eliminate duplicates Z: 78 42.792 2.083 0.749 0.524 0.896 0.584 CB 1.458 78 residues pruned to eliminate duplicates Z: 30 21.430 2.166 0.623 0.400 0.862 0.379 CB 1.459 30 residues pruned to eliminate duplicates Z: 53 32.614 2.079 0.615 0.534 0.904 0.519 CB 1.442 53 residues pruned to eliminate duplicates Z: 28 19.618 2.125 0.385 0.465 0.852 0.407 CB 1.560 28 residues pruned to eliminate duplicates Z: 53 33.911 2.044 0.709 0.533 0.904 0.442 CB 1.443 53 residues pruned to eliminate duplicates Z: 32 24.293 2.101 0.700 0.437 0.903 0.387 CB 1.444 32 residues pruned to eliminate duplicates Z: 53 33.458 2.049 0.635 0.547 0.923 0.462 CB 1.433 53 residues pruned to eliminate duplicates Z: 59 35.098 2.096 0.677 0.457 0.914 0.534 CB 1.498 59 residues pruned to eliminate duplicates Z: 45 38.544 2.149 0.793 0.485 0.977 0.455 CB 1.566 45 residues pruned to eliminate duplicates Z: 49 31.680 2.134 0.648 0.434 0.875 0.500 CB 1.591 49 residues pruned to eliminate duplicates Z: 76 41.872 2.084 0.759 0.494 0.920 0.560 CB 1.441 76 residues pruned to eliminate duplicates Z: 49 36.685 2.160 0.828 0.453 0.917 0.542 CB 1.534 49 residues pruned to eliminate duplicates Z: 36 21.912 2.100 0.553 0.398 0.886 0.400 CB 1.428 36 residues pruned to eliminate duplicates Z: 22 21.630 2.091 0.623 0.497 0.857 0.333 CB 1.627 22 residues pruned to eliminate duplicates Z: 21 13.610 2.059 0.597 0.364 0.800 0.300 CB 1.340 21 residues pruned to eliminate duplicates Z: 81 38.007 2.025 0.633 0.499 0.913 0.425 CB 1.409 81 residues pruned to eliminate duplicates Z: 74 43.311 2.085 0.786 0.516 0.932 0.548 CB 1.439 74 residues pruned to eliminate duplicates Z: 53 36.075 2.045 0.801 0.531 0.923 0.500 CB 1.428 53 residues pruned to eliminate duplicates Z: 32 24.104 2.145 0.615 0.456 0.903 0.484 CB 1.448 32 residues pruned to eliminate duplicates Z: 54 35.091 2.041 0.802 0.541 0.906 0.585 CB 1.391 54 residues pruned to eliminate duplicates Z: 73 47.048 2.099 0.781 0.531 0.958 0.556 CB 1.501 73 residues pruned to eliminate duplicates Z: 37 23.419 1.944 0.781 0.506 0.889 0.583 CB 1.261 37 residues pruned to eliminate duplicates Z: 63 36.040 2.072 0.689 0.511 0.903 0.516 CB 1.433 63 residues pruned to eliminate duplicates Z: 52 29.485 2.036 0.675 0.516 0.843 0.510 CB 1.414 52 residues pruned to eliminate duplicates Z: 78 42.117 2.075 0.688 0.514 0.935 0.494 CB 1.446 78 residues pruned to eliminate duplicates Z: 78 39.715 2.084 0.632 0.510 0.922 0.481 CB 1.429 78 residues pruned to eliminate duplicates Z: 64 35.745 2.034 0.661 0.511 0.937 0.587 CB 1.407 64 residues pruned to eliminate duplicates Z: 30 27.349 1.969 0.936 0.561 0.966 0.517 CB 1.301 30 residues pruned to eliminate duplicates Z: 53 34.459 2.075 0.752 0.532 0.904 0.615 CB 1.410 53 residues pruned to eliminate duplicates Z: 30 24.203 1.910 0.865 0.572 0.966 0.552 CB 1.219 30 residues pruned to eliminate duplicates Z: 38 26.201 1.928 0.846 0.563 0.919 0.514 CB 1.240 38 residues pruned to eliminate duplicates Z: 63 40.639 2.073 0.818 0.532 0.919 0.629 CB 1.444 63 residues pruned to eliminate duplicates Z: 31 24.457 1.927 0.802 0.555 0.967 0.600 CB 1.262 31 residues pruned to eliminate duplicates Z: 30 28.012 1.950 0.914 0.574 1.000 0.517 CB 1.298 30 residues pruned to eliminate duplicates Z: 78 44.420 2.086 0.794 0.506 0.948 0.532 CB 1.419 78 residues pruned to eliminate duplicates Z: 22 20.026 1.800 0.790 0.662 0.905 0.524 CB 1.291 22 residues pruned to eliminate duplicates Z: 52 35.655 2.083 0.721 0.535 0.922 0.569 CB 1.459 52 residues pruned to eliminate duplicates Z: 30 26.791 1.961 0.847 0.572 0.966 0.655 CB 1.327 30 residues pruned to eliminate duplicates Z: 66 35.747 2.048 0.618 0.502 0.908 0.523 CB 1.471 66 residues pruned to eliminate duplicates Z: 34 23.632 2.007 0.681 0.551 0.909 0.727 CB 1.276 34 residues pruned to eliminate duplicates Z: 74 41.849 2.077 0.698 0.503 0.932 0.589 CB 1.487 74 residues pruned to eliminate duplicates Z: 10 14.333 1.756 0.418 0.925 1.000 1.000 CB 1.347 Z: 11 11.134 1.636 0.231 0.887 1.000 0.800 CA 1.261 11 residues pruned to eliminate duplicates Z: 15 13.391 1.849 0.393 0.708 0.929 0.786 CB 1.238 10 residues pruned to eliminate duplicates Z: 12 13.677 1.750 0.650 0.839 0.909 0.727 CA 1.173 12 residues pruned to eliminate duplicates Z: 15 19.293 1.816 0.847 0.766 1.000 0.857 CB 1.214 14 residues pruned to eliminate duplicates Z: 11 12.515 1.626 0.485 0.889 1.000 0.800 CA 1.180 11 residues pruned to eliminate duplicates Z: 11 13.422 1.613 0.633 0.900 1.000 0.800 CA 1.151 11 residues pruned to eliminate duplicates Z: 10 16.095 1.728 0.625 0.916 1.000 0.778 CB 1.350 10 residues pruned to eliminate duplicates 235 residues left after pruning, divided into chains as follows: A: 219 B: 16 CC for partial structure against native data = 52.66 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.351, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.412, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.492, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.498, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.510, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.512, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.520, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.523, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.528, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.530, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1849 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 358 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 22.804 2.162 0.722 0.569 0.900 0.650 CB 1.423 B: 24 25.012 2.187 0.671 0.534 0.870 0.696 CB 1.587 C: 20 21.951 2.273 0.649 0.557 0.842 0.632 CB 1.510 20 residues pruned to eliminate duplicates D: 9 17.196 2.101 0.259 0.887 1.000 0.750 CA 1.657 11 residues pruned to eliminate duplicates E: 36 22.867 2.035 0.517 0.482 0.914 0.657 CB 1.395 23 residues pruned to eliminate duplicates F: 28 25.224 2.236 0.508 0.596 0.926 0.630 CB 1.418 17 residues pruned to eliminate duplicates G: 6 7.883 2.143 0.165 0.755 0.800 0.400 CB 1.406 H: 8 9.483 2.069 -0.104 0.845 1.000 0.857 CB 1.438 8 residues pruned to eliminate duplicates I: 10 15.381 1.935 0.353 0.882 1.000 1.000 CA 1.417 10 residues pruned to eliminate duplicates J: 28 25.664 2.078 1.001 0.458 0.852 0.667 CB 1.456 6 residues pruned to eliminate duplicates K: 49 27.230 2.089 0.613 0.478 0.896 0.625 CB 1.331 30 residues pruned to eliminate duplicates L: 62 36.672 2.065 0.718 0.547 0.918 0.508 CB 1.377 18 residues pruned to eliminate duplicates M: 9 13.653 2.137 0.054 0.914 1.000 1.000 CA 1.515 9 residues pruned to eliminate duplicates N: 31 26.832 2.205 0.515 0.526 0.933 0.700 CB 1.532 31 residues pruned to eliminate duplicates O: 36 22.674 2.170 0.452 0.495 0.886 0.600 CB 1.380 36 residues pruned to eliminate duplicates P: 56 37.292 2.199 0.777 0.444 0.927 0.436 CB 1.470 56 residues pruned to eliminate duplicates Q: 53 31.814 2.197 0.732 0.422 0.865 0.462 CB 1.453 53 residues pruned to eliminate duplicates R: 20 20.521 2.136 0.757 0.456 1.000 0.684 CB 1.312 13 residues pruned to eliminate duplicates S: 10 15.972 1.715 0.808 0.871 1.000 0.889 CA 1.252 10 residues pruned to eliminate duplicates T: 9 15.645 2.127 0.221 0.894 1.000 0.875 CA 1.527 9 residues pruned to eliminate duplicates U: 10 7.838 1.993 0.544 0.343 0.667 0.556 CB 1.510 10 residues pruned to eliminate duplicates V: 11 14.835 1.697 0.880 0.879 0.900 0.800 CB 1.185 W: 36 25.502 2.189 0.712 0.400 0.829 0.486 CB 1.542 3 residues pruned to eliminate duplicates X: 11 17.047 1.703 0.809 0.870 1.000 0.800 CB 1.277 11 residues pruned to eliminate duplicates Y: 28 30.932 2.323 0.743 0.541 0.889 0.667 CB 1.588 28 residues pruned to eliminate duplicates Z: 31 26.918 2.131 0.782 0.552 0.900 0.633 CB 1.367 31 residues pruned to eliminate duplicates Z: 28 23.211 2.057 0.870 0.509 0.926 0.704 CB 1.242 28 residues pruned to eliminate duplicates Z: 11 15.392 1.684 0.622 0.853 1.000 0.800 CA 1.317 11 residues pruned to eliminate duplicates Z: 91 37.818 2.042 0.714 0.516 0.889 0.522 CB 1.261 91 residues pruned to eliminate duplicates Z: 9 17.495 2.136 0.326 0.876 1.000 0.875 CA 1.587 9 residues pruned to eliminate duplicates Z: 31 25.693 2.075 0.680 0.511 0.900 0.567 CB 1.479 13 residues pruned to eliminate duplicates Z: 10 10.257 1.731 0.292 0.806 0.889 0.778 C 1.317 10 residues pruned to eliminate duplicates Z: 10 24.610 1.996 1.015 0.934 1.000 0.889 CA 1.423 11 residues pruned to eliminate duplicates Z: 49 31.685 2.176 0.696 0.516 0.917 0.604 CB 1.330 49 residues pruned to eliminate duplicates Z: 47 28.303 2.109 0.607 0.471 0.891 0.435 CB 1.423 47 residues pruned to eliminate duplicates Z: 10 16.727 1.997 0.406 0.883 1.000 0.667 CA 1.436 10 residues pruned to eliminate duplicates Z: 53 34.584 2.078 0.684 0.545 0.885 0.481 CB 1.483 43 residues pruned to eliminate duplicates Z: 8 9.712 1.735 0.086 0.882 1.000 0.857 C 1.410 8 residues pruned to eliminate duplicates Z: 30 22.798 2.057 0.870 0.489 0.897 0.655 CB 1.242 30 residues pruned to eliminate duplicates Z: 8 20.538 2.196 0.537 0.879 1.000 0.714 CB 1.667 8 residues pruned to eliminate duplicates Z: 10 19.021 1.873 0.776 0.883 0.889 0.778 CB 1.550 10 residues pruned to eliminate duplicates Z: 9 16.716 1.935 0.647 0.826 0.875 0.625 C 1.597 9 residues pruned to eliminate duplicates Z: 24 17.388 2.056 0.771 0.358 0.913 0.435 CB 1.270 24 residues pruned to eliminate duplicates Z: 12 12.422 1.964 0.614 0.483 0.909 0.727 CB 1.323 12 residues pruned to eliminate duplicates Z: 11 16.215 1.824 0.521 0.922 1.000 0.900 CA 1.300 11 residues pruned to eliminate duplicates Z: 20 19.397 2.061 0.601 0.570 0.842 0.526 CA 1.496 Z: 31 25.586 2.174 0.654 0.561 0.900 0.700 CB 1.361 31 residues pruned to eliminate duplicates Z: 23 23.908 2.189 0.755 0.447 0.955 0.636 CB 1.467 23 residues pruned to eliminate duplicates Z: 9 14.650 2.123 0.122 0.901 1.000 0.875 CA 1.553 9 residues pruned to eliminate duplicates Z: 29 22.971 2.198 0.814 0.424 0.857 0.607 CB 1.375 29 residues pruned to eliminate duplicates Z: 7 14.266 2.323 0.689 0.483 1.000 0.500 CB 1.509 7 residues pruned to eliminate duplicates Z: 22 23.552 2.111 0.807 0.501 0.952 0.667 CB 1.414 22 residues pruned to eliminate duplicates Z: 8 12.123 2.022 0.258 0.879 0.857 0.429 C 1.524 8 residues pruned to eliminate duplicates Z: 21 24.545 2.148 0.749 0.590 0.950 0.550 CB 1.410 20 residues pruned to eliminate duplicates Z: 27 23.622 2.103 0.822 0.487 0.885 0.654 CB 1.385 27 residues pruned to eliminate duplicates Z: 9 9.583 2.040 0.093 0.828 0.875 0.875 CB 1.309 9 residues pruned to eliminate duplicates Z: 55 29.112 2.100 0.761 0.433 0.852 0.556 CB 1.348 55 residues pruned to eliminate duplicates Z: 10 16.524 1.843 0.552 0.879 1.000 0.889 CA 1.396 10 residues pruned to eliminate duplicates Z: 47 33.539 2.146 0.640 0.509 0.891 0.543 CB 1.562 128 residues pruned to eliminate duplicates Z: 31 21.601 2.146 0.728 0.419 0.833 0.500 CB 1.389 Z: 14 22.045 1.942 0.750 0.677 1.000 0.692 CA 1.528 14 residues pruned to eliminate duplicates Z: 14 14.972 2.016 0.533 0.728 0.846 0.308 CB 1.294 14 residues pruned to eliminate duplicates Z: 11 11.414 1.675 0.320 0.882 1.000 0.900 CB 1.181 Z: 15 10.567 1.963 0.445 0.460 0.929 0.643 CB 1.117 Z: 22 23.878 2.068 0.810 0.557 0.905 0.667 CB 1.456 22 residues pruned to eliminate duplicates Z: 65 35.344 2.054 0.696 0.523 0.859 0.438 CB 1.443 65 residues pruned to eliminate duplicates Z: 9 14.121 1.980 0.328 0.886 0.875 0.500 CA 1.566 9 residues pruned to eliminate duplicates Z: 77 42.107 2.092 0.795 0.496 0.882 0.645 CB 1.465 77 residues pruned to eliminate duplicates Z: 16 15.140 2.136 0.635 0.434 0.867 0.400 CB 1.383 16 residues pruned to eliminate duplicates Z: 22 18.170 2.047 0.658 0.563 0.857 0.571 CB 1.282 25 residues pruned to eliminate duplicates Z: 10 17.228 1.762 0.800 0.893 1.000 1.000 CB 1.300 10 residues pruned to eliminate duplicates Z: 11 17.284 1.821 0.579 0.864 1.000 0.700 CB 1.394 11 residues pruned to eliminate duplicates Z: 7 15.116 2.178 0.412 0.901 0.833 0.667 CA 1.719 7 residues pruned to eliminate duplicates Z: 50 32.878 2.156 0.640 0.452 0.939 0.490 CB 1.486 50 residues pruned to eliminate duplicates Z: 16 10.742 1.844 0.325 0.485 1.000 0.533 CB 1.152 16 residues pruned to eliminate duplicates Z: 16 9.669 1.775 0.632 0.365 0.733 0.467 CB 1.359 16 residues pruned to eliminate duplicates Z: 32 27.170 2.128 0.776 0.458 0.839 0.581 CB 1.606 32 residues pruned to eliminate duplicates Z: 7 15.054 2.245 0.441 0.806 0.833 0.667 CA 1.745 7 residues pruned to eliminate duplicates Z: 12 13.073 1.895 0.679 0.492 1.000 0.636 CB 1.249 12 residues pruned to eliminate duplicates Z: 17 10.534 1.811 0.578 0.400 0.875 0.500 CB 1.171 17 residues pruned to eliminate duplicates Z: 38 34.747 2.158 0.628 0.562 0.973 0.622 CB 1.574 38 residues pruned to eliminate duplicates Z: 15 30.160 2.343 0.606 0.766 1.000 0.857 CB 1.693 15 residues pruned to eliminate duplicates Z: 34 22.496 2.114 0.565 0.462 0.848 0.364 CB 1.451 34 residues pruned to eliminate duplicates Z: 21 23.152 2.033 0.684 0.607 0.900 0.600 CB 1.518 21 residues pruned to eliminate duplicates Z: 10 11.920 1.899 0.077 0.869 1.000 0.778 CA 1.419 10 residues pruned to eliminate duplicates Z: 15 17.044 1.950 0.618 0.586 0.929 0.500 CA 1.432 15 residues pruned to eliminate duplicates Z: 12 14.149 1.652 0.790 0.893 0.909 0.818 CA 1.139 12 residues pruned to eliminate duplicates Z: 9 15.981 2.075 0.398 0.913 0.875 0.875 CA 1.575 9 residues pruned to eliminate duplicates Z: 16 19.498 1.899 0.816 0.670 0.933 0.800 CB 1.337 11 residues pruned to eliminate duplicates Z: 25 20.714 1.796 0.778 0.651 1.000 0.708 CB 1.150 17 residues pruned to eliminate duplicates Z: 50 27.392 1.990 0.528 0.484 0.939 0.571 CB 1.394 50 residues pruned to eliminate duplicates Z: 10 19.477 1.890 0.780 0.874 1.000 0.778 CB 1.404 10 residues pruned to eliminate duplicates Z: 51 32.667 2.149 0.625 0.484 0.940 0.580 CB 1.430 51 residues pruned to eliminate duplicates Z: 14 13.821 2.054 0.380 0.543 0.923 0.462 CA 1.405 14 residues pruned to eliminate duplicates Z: 8 12.450 1.961 0.345 0.895 0.857 0.714 C 1.493 8 residues pruned to eliminate duplicates Z: 96 36.300 2.063 0.633 0.495 0.874 0.505 CB 1.272 166 residues pruned to eliminate duplicates Z: 52 38.843 2.102 0.804 0.536 0.941 0.627 CB 1.470 52 residues pruned to eliminate duplicates Z: 36 33.601 2.286 0.571 0.583 0.943 0.686 CB 1.549 36 residues pruned to eliminate duplicates Z: 29 26.481 2.206 0.657 0.559 0.929 0.643 CB 1.392 29 residues pruned to eliminate duplicates Z: 8 9.988 1.901 0.517 0.746 0.714 0.714 CA 1.470 Z: 19 20.724 2.002 0.666 0.513 0.944 0.444 CA 1.531 19 residues pruned to eliminate duplicates Z: 8 13.798 1.908 0.442 0.807 0.857 0.571 CA 1.692 8 residues pruned to eliminate duplicates Z: 11 7.254 1.778 0.886 0.495 0.800 0.600 CB 0.859 Z: 23 14.115 1.955 0.406 0.476 0.727 0.409 CB 1.542 23 residues pruned to eliminate duplicates Z: 22 21.023 2.002 0.760 0.547 0.857 0.571 CA 1.451 22 residues pruned to eliminate duplicates Z: 7 14.318 2.031 0.430 0.832 1.000 0.500 CB 1.511 Z: 23 19.678 2.128 0.564 0.446 0.864 0.545 CB 1.543 23 residues pruned to eliminate duplicates Z: 9 6.537 1.803 0.513 0.282 0.750 0.625 CB 1.446 9 residues pruned to eliminate duplicates Z: 11 14.956 1.675 0.614 0.901 1.000 0.900 CB 1.249 Z: 27 18.025 2.099 0.524 0.420 0.808 0.577 CB 1.486 10 residues pruned to eliminate duplicates Z: 23 22.430 2.113 0.808 0.486 0.909 0.591 CB 1.397 27 residues pruned to eliminate duplicates Z: 22 21.707 2.140 0.742 0.488 0.857 0.571 CB 1.501 22 residues pruned to eliminate duplicates Z: 6 6.562 1.515 0.535 0.587 1.000 0.400 CB 1.161 6 residues pruned to eliminate duplicates Z: 21 16.115 1.995 0.651 0.417 0.800 0.450 CB 1.491 21 residues pruned to eliminate duplicates Z: 10 18.031 1.767 0.877 0.869 1.000 0.778 CB 1.324 10 residues pruned to eliminate duplicates Z: 22 20.438 2.070 0.532 0.562 0.952 0.571 CB 1.390 22 residues pruned to eliminate duplicates Z: 48 34.372 2.166 0.625 0.495 0.936 0.574 CB 1.530 48 residues pruned to eliminate duplicates Z: 18 15.741 2.158 0.483 0.470 0.824 0.471 CB 1.494 18 residues pruned to eliminate duplicates Z: 8 18.792 2.089 0.625 0.797 1.000 0.857 CB 1.613 8 residues pruned to eliminate duplicates Z: 10 16.792 1.780 0.833 0.881 1.000 0.889 CA 1.242 10 residues pruned to eliminate duplicates Z: 24 18.560 1.993 0.601 0.493 0.957 0.522 CB 1.277 24 residues pruned to eliminate duplicates Z: 11 15.395 2.154 0.895 0.503 0.800 0.700 CB 1.486 11 residues pruned to eliminate duplicates Z: 13 18.024 2.102 0.904 0.454 1.000 0.667 CB 1.363 13 residues pruned to eliminate duplicates Z: 22 23.390 2.085 0.648 0.587 0.952 0.667 CB 1.435 22 residues pruned to eliminate duplicates Z: 80 29.690 2.039 0.594 0.443 0.848 0.468 CB 1.285 80 residues pruned to eliminate duplicates Z: 9 8.331 1.924 0.634 0.530 0.875 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 11 12.003 1.657 0.389 0.899 1.000 0.900 CB 1.179 11 residues pruned to eliminate duplicates Z: 25 25.324 2.197 0.848 0.442 0.875 0.542 CB 1.544 18 residues pruned to eliminate duplicates Z: 63 34.220 2.085 0.697 0.497 0.903 0.565 CB 1.363 63 residues pruned to eliminate duplicates Z: 9 17.169 2.056 0.363 0.883 1.000 0.875 CB 1.567 9 residues pruned to eliminate duplicates Z: 29 23.117 2.045 0.751 0.504 0.929 0.679 CB 1.309 29 residues pruned to eliminate duplicates Z: 11 15.067 2.060 0.441 0.682 0.900 0.900 CA 1.509 11 residues pruned to eliminate duplicates Z: 26 17.695 2.158 0.536 0.445 0.800 0.320 CB 1.412 21 residues pruned to eliminate duplicates Z: 102 43.874 2.098 0.735 0.488 0.891 0.564 CB 1.362 102 residues pruned to eliminate duplicates Z: 7 4.818 1.599 0.586 0.849 0.833 0.667 CB 0.690 Z: 6 4.689 1.395 0.279 0.679 1.000 0.600 CA 0.996 Z: 58 33.468 2.131 0.637 0.418 0.912 0.509 CB 1.519 58 residues pruned to eliminate duplicates Z: 31 26.084 2.059 0.699 0.483 0.933 0.533 CB 1.483 31 residues pruned to eliminate duplicates Z: 10 14.923 1.881 0.424 0.819 1.000 0.667 CB 1.408 10 residues pruned to eliminate duplicates Z: 24 25.194 2.231 0.673 0.557 0.913 0.652 CB 1.457 24 residues pruned to eliminate duplicates Z: 33 21.310 2.057 0.648 0.439 0.812 0.469 CB 1.457 33 residues pruned to eliminate duplicates Z: 11 10.906 1.883 0.405 0.669 1.000 0.800 CB 1.116 11 residues pruned to eliminate duplicates Z: 47 33.091 2.220 0.674 0.465 0.935 0.478 CB 1.455 51 residues pruned to eliminate duplicates Z: 30 26.904 2.201 0.775 0.557 0.897 0.690 CB 1.349 30 residues pruned to eliminate duplicates Z: 23 25.711 2.095 0.947 0.484 0.864 0.636 CB 1.581 27 residues pruned to eliminate duplicates Z: 6 2.932 1.381 0.748 0.624 0.600 0.400 CA 0.805 6 residues pruned to eliminate duplicates Z: 23 19.327 2.005 0.690 0.519 0.864 0.545 CB 1.382 23 residues pruned to eliminate duplicates Z: 9 12.452 1.846 0.331 0.885 0.875 0.625 CA 1.478 9 residues pruned to eliminate duplicates Z: 22 24.996 2.117 0.776 0.554 0.952 0.714 CB 1.444 22 residues pruned to eliminate duplicates Z: 33 26.320 2.138 0.707 0.564 0.906 0.656 CB 1.322 33 residues pruned to eliminate duplicates Z: 22 23.564 2.017 0.661 0.562 0.952 0.571 CA 1.518 22 residues pruned to eliminate duplicates Z: 9 18.154 2.091 0.445 0.865 1.000 1.000 CA 1.557 9 residues pruned to eliminate duplicates Z: 7 14.688 1.758 0.757 0.867 1.000 0.833 C 1.420 7 residues pruned to eliminate duplicates Z: 19 22.374 2.151 0.680 0.557 0.889 0.722 CB 1.553 19 residues pruned to eliminate duplicates Z: 9 9.869 1.833 0.116 0.854 0.875 0.500 CA 1.439 9 residues pruned to eliminate duplicates Z: 17 16.300 1.853 0.606 0.558 0.938 0.625 CA 1.380 17 residues pruned to eliminate duplicates Z: 7 13.040 1.994 0.274 0.876 1.000 0.500 CB 1.522 7 residues pruned to eliminate duplicates Z: 12 9.063 1.905 0.677 0.445 0.909 0.636 CB 0.995 12 residues pruned to eliminate duplicates Z: 79 40.374 2.058 0.879 0.499 0.910 0.564 CB 1.300 62 residues pruned to eliminate duplicates Z: 7 3.345 1.562 0.577 0.479 0.667 0.667 CB 0.849 Z: 20 18.149 2.106 0.539 0.534 0.895 0.737 CB 1.389 20 residues pruned to eliminate duplicates Z: 6 4.665 1.680 0.107 0.876 1.000 0.600 CB 0.816 6 residues pruned to eliminate duplicates Z: 6 2.960 1.907 0.536 0.375 0.600 0.400 CB 0.861 6 residues pruned to eliminate duplicates Z: 28 21.966 1.984 0.855 0.458 0.926 0.667 CB 1.295 28 residues pruned to eliminate duplicates Z: 7 10.159 2.171 0.508 0.702 1.000 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 20 15.503 2.082 0.356 0.548 0.895 0.684 CB 1.343 20 residues pruned to eliminate duplicates Z: 15 20.993 2.172 0.694 0.507 1.000 0.500 CB 1.515 15 residues pruned to eliminate duplicates Z: 9 11.069 1.859 0.438 0.856 0.750 0.375 C 1.439 9 residues pruned to eliminate duplicates Z: 25 15.775 2.039 0.533 0.337 0.833 0.500 CB 1.478 25 residues pruned to eliminate duplicates Z: 10 16.214 2.177 0.441 0.559 1.000 0.667 CB 1.628 10 residues pruned to eliminate duplicates Z: 14 12.437 1.812 0.653 0.528 0.769 0.615 CB 1.457 14 residues pruned to eliminate duplicates Z: 13 9.318 1.851 0.479 0.342 0.833 0.583 CA 1.400 13 residues pruned to eliminate duplicates Z: 31 20.801 2.091 0.637 0.455 0.833 0.433 CB 1.395 31 residues pruned to eliminate duplicates Z: 8 7.154 1.826 0.599 0.340 0.857 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 6.644 1.755 0.532 0.861 1.000 0.667 CB 0.741 7 residues pruned to eliminate duplicates Z: 7 11.357 1.773 0.336 0.869 1.000 0.667 CA 1.431 7 residues pruned to eliminate duplicates Z: 16 14.327 2.009 0.864 0.429 0.800 0.667 CB 1.329 16 residues pruned to eliminate duplicates Z: 8 11.927 1.764 0.687 0.850 0.857 0.571 CA 1.308 8 residues pruned to eliminate duplicates Z: 7 6.136 1.769 0.253 0.889 1.000 0.667 CB 0.814 7 residues pruned to eliminate duplicates Z: 20 22.724 2.152 0.573 0.577 1.000 0.579 CB 1.430 20 residues pruned to eliminate duplicates Z: 10 18.073 1.871 0.853 0.848 1.000 0.667 CB 1.289 10 residues pruned to eliminate duplicates Z: 38 23.137 2.073 0.685 0.462 0.892 0.486 CB 1.269 38 residues pruned to eliminate duplicates Z: 6 8.656 1.922 0.135 0.810 1.000 0.600 CA 1.355 6 residues pruned to eliminate duplicates Z: 23 18.986 2.154 0.585 0.568 0.864 0.591 CB 1.285 23 residues pruned to eliminate duplicates Z: 10 21.178 1.833 0.995 0.879 1.000 0.778 CA 1.400 10 residues pruned to eliminate duplicates Z: 7 9.988 1.849 0.512 0.584 1.000 0.500 CA 1.345 7 residues pruned to eliminate duplicates Z: 20 26.501 2.126 0.718 0.636 0.947 0.579 CA 1.547 20 residues pruned to eliminate duplicates Z: 7 9.390 1.770 0.453 0.602 1.000 0.833 CB 1.353 7 residues pruned to eliminate duplicates Z: 8 7.860 1.750 0.330 0.897 1.000 0.571 CB 0.913 8 residues pruned to eliminate duplicates Z: 10 15.711 1.492 1.187 0.824 1.000 0.667 N 1.213 10 residues pruned to eliminate duplicates Z: 23 20.078 2.156 0.479 0.493 0.909 0.500 CB 1.488 23 residues pruned to eliminate duplicates Z: 45 26.668 2.082 0.616 0.474 0.886 0.591 CB 1.383 45 residues pruned to eliminate duplicates Z: 6 6.388 1.729 0.555 0.849 1.000 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 17 15.296 2.069 0.785 0.469 0.875 0.688 CB 1.222 16 residues pruned to eliminate duplicates Z: 38 34.487 2.284 0.771 0.461 0.946 0.595 CB 1.542 44 residues pruned to eliminate duplicates Z: 8 19.380 1.993 0.628 0.897 1.000 0.571 CA 1.616 8 residues pruned to eliminate duplicates Z: 7 8.936 1.848 0.340 0.843 0.833 0.833 CA 1.317 7 residues pruned to eliminate duplicates Z: 20 21.497 2.077 0.655 0.518 0.947 0.579 CB 1.487 20 residues pruned to eliminate duplicates Z: 40 30.601 2.240 0.727 0.488 0.897 0.590 CB 1.429 40 residues pruned to eliminate duplicates Z: 7 13.565 1.853 0.776 0.723 1.000 0.833 CA 1.376 7 residues pruned to eliminate duplicates Z: 21 21.085 2.133 0.549 0.540 1.000 0.750 CB 1.372 21 residues pruned to eliminate duplicates Z: 52 36.385 2.193 0.852 0.461 0.882 0.569 CB 1.479 52 residues pruned to eliminate duplicates Z: 13 13.760 1.646 0.526 0.898 1.000 0.833 CB 1.132 13 residues pruned to eliminate duplicates Z: 11 18.329 2.112 0.672 0.499 1.000 0.600 CB 1.643 11 residues pruned to eliminate duplicates Z: 42 32.645 2.203 0.867 0.442 0.878 0.488 CB 1.498 42 residues pruned to eliminate duplicates Z: 24 22.034 2.014 0.668 0.478 0.913 0.478 CB 1.531 24 residues pruned to eliminate duplicates Z: 9 16.656 1.946 0.571 0.881 0.875 0.750 CA 1.595 9 residues pruned to eliminate duplicates Z: 12 15.949 1.678 0.917 0.895 1.000 0.909 CA 1.072 12 residues pruned to eliminate duplicates Z: 50 25.407 2.150 0.707 0.439 0.837 0.551 CB 1.260 50 residues pruned to eliminate duplicates Z: 6 5.437 1.592 0.440 0.819 1.000 0.600 CB 0.804 6 residues pruned to eliminate duplicates Z: 7 11.060 1.809 0.441 0.849 1.000 0.833 CA 1.284 7 residues pruned to eliminate duplicates Z: 12 15.948 2.303 0.776 0.408 0.818 0.727 CB 1.582 12 residues pruned to eliminate duplicates Z: 8 5.418 1.673 0.249 0.472 0.857 0.429 CB 1.177 8 residues pruned to eliminate duplicates 6 1.463 1.322 0.071 0.471 0.600 0.400 CB 0.793 ? Z: 27 13.083 2.058 0.439 0.381 0.846 0.615 CB 1.162 27 residues pruned to eliminate duplicates Z: 8 6.562 1.548 0.594 0.891 1.000 0.571 CB 0.723 8 residues pruned to eliminate duplicates Z: 16 12.845 1.726 0.763 0.618 0.933 0.800 CB 1.044 16 residues pruned to eliminate duplicates Z: 73 34.806 2.136 0.579 0.465 0.875 0.556 CB 1.441 73 residues pruned to eliminate duplicates Z: 10 20.362 1.754 1.269 0.884 1.000 0.667 CA 1.232 10 residues pruned to eliminate duplicates Z: 24 15.892 2.013 0.503 0.514 0.783 0.391 CB 1.380 24 residues pruned to eliminate duplicates Z: 22 18.583 2.101 0.412 0.518 0.905 0.524 CB 1.484 22 residues pruned to eliminate duplicates Z: 7 7.704 1.856 0.010 0.794 1.000 0.667 CA 1.296 7 residues pruned to eliminate duplicates Z: 13 14.293 1.795 0.682 0.618 0.917 0.667 CA 1.334 13 residues pruned to eliminate duplicates Z: 15 12.760 2.126 0.483 0.278 0.929 0.500 CB 1.497 15 residues pruned to eliminate duplicates Z: 12 6.947 2.044 0.311 0.327 0.818 0.455 CB 1.155 12 residues pruned to eliminate duplicates Z: 50 26.361 2.113 0.643 0.417 0.857 0.551 CB 1.380 50 residues pruned to eliminate duplicates Z: 10 22.220 2.231 1.100 0.525 0.889 0.778 CB 1.735 10 residues pruned to eliminate duplicates Z: 16 17.303 2.159 0.759 0.436 0.867 0.600 CB 1.450 16 residues pruned to eliminate duplicates Z: 41 27.283 2.076 0.699 0.516 0.900 0.625 CB 1.337 41 residues pruned to eliminate duplicates Z: 46 34.663 2.001 0.816 0.570 0.956 0.533 CB 1.391 46 residues pruned to eliminate duplicates Z: 19 26.031 2.211 0.852 0.587 0.944 0.667 CB 1.460 19 residues pruned to eliminate duplicates Z: 11 17.702 1.869 0.779 0.889 1.000 0.900 CA 1.212 11 residues pruned to eliminate duplicates Z: 99 39.981 2.104 0.499 0.483 0.898 0.520 CB 1.450 99 residues pruned to eliminate duplicates Z: 30 18.938 2.058 0.386 0.535 0.897 0.655 CB 1.329 30 residues pruned to eliminate duplicates Z: 30 24.506 2.110 0.886 0.425 0.931 0.586 CB 1.327 30 residues pruned to eliminate duplicates Z: 20 25.450 2.203 0.739 0.658 0.947 0.632 CB 1.389 20 residues pruned to eliminate duplicates Z: 54 32.705 2.131 0.619 0.457 0.887 0.509 CB 1.534 54 residues pruned to eliminate duplicates Z: 80 37.189 2.183 0.662 0.445 0.848 0.494 CB 1.438 80 residues pruned to eliminate duplicates Z: 6 9.988 1.968 0.264 0.716 1.000 1.000 CB 1.476 6 residues pruned to eliminate duplicates Z: 9 8.360 2.051 0.524 0.405 0.875 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 6 3.951 1.683 0.293 0.871 1.000 0.800 CB 0.592 6 residues pruned to eliminate duplicates Z: 34 21.293 1.889 0.615 0.503 0.879 0.576 CB 1.379 34 residues pruned to eliminate duplicates Z: 49 26.515 2.144 0.523 0.471 0.896 0.500 CB 1.348 49 residues pruned to eliminate duplicates Z: 39 24.517 2.129 0.605 0.469 0.895 0.658 CB 1.342 39 residues pruned to eliminate duplicates Z: 32 21.852 2.099 0.704 0.368 0.903 0.548 CB 1.400 32 residues pruned to eliminate duplicates Z: 52 33.105 2.189 0.835 0.425 0.882 0.510 CB 1.413 52 residues pruned to eliminate duplicates Z: 9 9.023 2.107 0.316 0.429 0.875 0.500 CA 1.416 9 residues pruned to eliminate duplicates Z: 7 7.131 1.801 0.304 0.707 0.833 0.333 CA 1.233 7 residues pruned to eliminate duplicates Z: 57 32.629 2.024 0.811 0.510 0.911 0.661 CB 1.293 57 residues pruned to eliminate duplicates Z: 14 12.425 1.857 0.679 0.623 0.923 0.615 CA 1.067 14 residues pruned to eliminate duplicates Z: 14 19.707 2.216 1.056 0.446 0.923 0.538 CB 1.374 14 residues pruned to eliminate duplicates Z: 40 23.398 2.109 0.621 0.457 0.897 0.590 CB 1.276 113 residues pruned to eliminate duplicates Z: 12 13.749 1.743 0.659 0.871 0.909 0.364 CA 1.150 12 residues pruned to eliminate duplicates Z: 54 28.865 2.016 0.741 0.459 0.906 0.547 CB 1.301 54 residues pruned to eliminate duplicates Z: 7 10.199 1.897 0.151 0.834 1.000 0.833 CA 1.429 7 residues pruned to eliminate duplicates Z: 31 17.623 1.944 0.668 0.471 0.833 0.600 CB 1.226 31 residues pruned to eliminate duplicates Z: 9 12.702 1.909 0.818 0.538 0.875 0.875 CB 1.425 9 residues pruned to eliminate duplicates Z: 6 2.477 1.328 0.217 0.447 0.800 0.400 CB 0.904 Z: 29 26.734 2.205 0.746 0.480 0.893 0.607 CB 1.500 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 33 26.799 2.039 0.686 0.490 0.938 0.562 CB 1.485 33 residues pruned to eliminate duplicates Z: 47 36.436 2.193 0.624 0.555 0.935 0.630 CB 1.529 47 residues pruned to eliminate duplicates Z: 21 21.920 2.059 0.664 0.622 0.900 0.650 CA 1.417 21 residues pruned to eliminate duplicates Z: 22 24.317 2.127 0.580 0.599 0.952 0.524 CA 1.510 22 residues pruned to eliminate duplicates Z: 23 24.511 2.053 0.727 0.521 0.955 0.409 CA 1.512 23 residues pruned to eliminate duplicates Z: 28 21.501 2.067 0.608 0.492 0.852 0.556 CB 1.473 28 residues pruned to eliminate duplicates Z: 21 23.867 2.176 0.758 0.562 0.850 0.600 CA 1.545 21 residues pruned to eliminate duplicates Z: 22 20.598 2.015 0.698 0.575 0.857 0.571 CA 1.425 22 residues pruned to eliminate duplicates Z: 49 33.401 2.169 0.658 0.496 0.875 0.604 CB 1.538 49 residues pruned to eliminate duplicates Z: 21 19.996 2.098 0.575 0.533 0.850 0.550 CA 1.542 21 residues pruned to eliminate duplicates Z: 21 24.809 2.097 0.700 0.578 0.950 0.600 CA 1.519 21 residues pruned to eliminate duplicates Z: 21 28.009 2.134 0.721 0.587 1.000 0.550 CA 1.569 21 residues pruned to eliminate duplicates Z: 18 14.696 1.985 0.592 0.470 0.765 0.471 CB 1.521 18 residues pruned to eliminate duplicates Z: 20 17.043 2.073 0.565 0.528 0.842 0.526 CB 1.392 20 residues pruned to eliminate duplicates Z: 21 25.923 2.109 0.698 0.557 1.000 0.500 CA 1.531 21 residues pruned to eliminate duplicates Z: 20 26.696 2.189 0.718 0.578 0.947 0.474 CA 1.595 20 residues pruned to eliminate duplicates Z: 22 21.778 2.076 0.635 0.562 0.905 0.524 CA 1.458 22 residues pruned to eliminate duplicates Z: 21 22.566 2.004 0.794 0.599 0.900 0.550 CA 1.419 21 residues pruned to eliminate duplicates Z: 20 16.108 1.987 0.606 0.441 0.842 0.316 CB 1.461 20 residues pruned to eliminate duplicates Z: 27 25.961 2.266 0.476 0.580 0.923 0.654 CB 1.526 27 residues pruned to eliminate duplicates Z: 49 33.224 2.159 0.588 0.544 0.917 0.583 CB 1.463 49 residues pruned to eliminate duplicates Z: 49 32.059 2.133 0.678 0.524 0.875 0.562 CB 1.443 49 residues pruned to eliminate duplicates Z: 36 27.193 2.076 0.815 0.529 0.857 0.600 CB 1.383 36 residues pruned to eliminate duplicates Z: 18 28.030 2.294 0.721 0.651 0.941 0.824 CB 1.590 18 residues pruned to eliminate duplicates Z: 20 28.511 2.310 0.897 0.612 0.895 0.789 CB 1.501 20 residues pruned to eliminate duplicates Z: 58 31.477 2.120 0.649 0.496 0.912 0.596 CB 1.312 58 residues pruned to eliminate duplicates Z: 31 24.914 2.160 0.581 0.536 0.900 0.767 CB 1.428 31 residues pruned to eliminate duplicates Z: 33 26.924 2.165 0.776 0.553 0.906 0.719 CB 1.298 33 residues pruned to eliminate duplicates Z: 33 22.979 2.147 0.573 0.533 0.906 0.719 CB 1.284 33 residues pruned to eliminate duplicates Z: 41 24.226 2.088 0.555 0.514 0.900 0.675 CB 1.293 41 residues pruned to eliminate duplicates Z: 32 29.323 2.174 0.802 0.564 0.903 0.677 CB 1.399 32 residues pruned to eliminate duplicates Z: 18 29.292 2.374 0.783 0.641 0.941 0.765 CB 1.563 18 residues pruned to eliminate duplicates Z: 19 24.655 2.229 0.846 0.574 0.833 0.556 CB 1.578 19 residues pruned to eliminate duplicates Z: 47 34.463 2.150 0.680 0.528 0.935 0.543 CB 1.464 47 residues pruned to eliminate duplicates Z: 17 29.720 2.355 0.784 0.646 0.938 0.812 CB 1.646 17 residues pruned to eliminate duplicates Z: 28 21.202 2.127 0.719 0.529 0.852 0.630 CB 1.273 28 residues pruned to eliminate duplicates Z: 30 26.418 2.227 0.625 0.548 0.897 0.724 CB 1.442 30 residues pruned to eliminate duplicates Z: 24 20.312 2.161 0.764 0.424 0.913 0.609 CB 1.317 24 residues pruned to eliminate duplicates Z: 27 28.174 2.321 0.681 0.552 0.923 0.615 CB 1.458 27 residues pruned to eliminate duplicates Z: 31 24.958 2.183 0.644 0.542 0.900 0.667 CB 1.354 31 residues pruned to eliminate duplicates Z: 44 35.517 2.201 0.767 0.499 0.907 0.558 CB 1.537 44 residues pruned to eliminate duplicates Z: 21 18.726 2.165 0.590 0.526 0.850 0.600 CB 1.396 21 residues pruned to eliminate duplicates Z: 46 27.774 2.219 0.485 0.484 0.889 0.622 CB 1.436 21 residues pruned to eliminate duplicates Z: 6 4.945 1.417 0.872 0.416 0.800 0.400 N 1.137 6 residues pruned to eliminate duplicates Z: 20 27.848 2.262 0.745 0.611 0.947 0.526 CB 1.537 20 residues pruned to eliminate duplicates Z: 53 34.343 2.167 0.645 0.551 0.904 0.577 CB 1.406 53 residues pruned to eliminate duplicates Z: 21 20.051 2.108 0.536 0.579 0.900 0.600 CB 1.427 21 residues pruned to eliminate duplicates Z: 19 18.052 2.140 0.775 0.416 0.833 0.500 CB 1.468 19 residues pruned to eliminate duplicates Z: 28 24.854 2.121 0.670 0.515 0.926 0.519 CB 1.437 28 residues pruned to eliminate duplicates Z: 21 23.955 2.149 0.690 0.563 0.950 0.600 CB 1.461 21 residues pruned to eliminate duplicates Z: 25 21.068 1.937 0.597 0.504 0.958 0.542 CB 1.445 25 residues pruned to eliminate duplicates Z: 27 20.397 2.060 0.616 0.454 0.846 0.423 CB 1.488 27 residues pruned to eliminate duplicates Z: 21 21.876 2.123 0.687 0.543 0.900 0.550 CB 1.454 21 residues pruned to eliminate duplicates Z: 28 22.695 2.055 0.664 0.510 0.852 0.444 CB 1.484 28 residues pruned to eliminate duplicates Z: 16 13.445 2.180 0.327 0.437 0.933 0.533 CB 1.372 16 residues pruned to eliminate duplicates Z: 21 17.583 2.129 0.479 0.492 0.900 0.450 CB 1.399 21 residues pruned to eliminate duplicates Z: 40 27.384 2.178 0.440 0.493 0.949 0.615 CB 1.485 40 residues pruned to eliminate duplicates Z: 26 25.446 2.211 0.737 0.501 0.840 0.440 CB 1.575 26 residues pruned to eliminate duplicates Z: 38 30.225 2.238 0.559 0.554 0.892 0.622 CB 1.515 38 residues pruned to eliminate duplicates Z: 33 25.899 2.210 0.522 0.531 0.906 0.562 CB 1.458 33 residues pruned to eliminate duplicates Z: 62 39.790 2.246 0.661 0.527 0.918 0.689 CB 1.448 62 residues pruned to eliminate duplicates Z: 54 32.336 2.167 0.627 0.491 0.906 0.585 CB 1.403 54 residues pruned to eliminate duplicates Z: 20 25.443 2.315 0.693 0.560 0.895 0.632 CB 1.571 20 residues pruned to eliminate duplicates Z: 47 27.391 2.084 0.570 0.421 0.913 0.543 CB 1.468 47 residues pruned to eliminate duplicates Z: 59 33.446 2.165 0.578 0.487 0.914 0.586 CB 1.425 59 residues pruned to eliminate duplicates Z: 30 26.690 2.271 0.609 0.531 0.862 0.552 CB 1.526 30 residues pruned to eliminate duplicates Z: 53 30.563 2.167 0.601 0.505 0.865 0.596 CB 1.405 53 residues pruned to eliminate duplicates Z: 37 22.585 2.111 0.505 0.429 0.861 0.500 CB 1.481 37 residues pruned to eliminate duplicates Z: 25 30.621 2.342 0.628 0.566 0.958 0.667 CB 1.605 25 residues pruned to eliminate duplicates Z: 38 31.569 2.225 0.538 0.577 0.892 0.649 CB 1.578 38 residues pruned to eliminate duplicates Z: 18 22.761 2.294 0.531 0.513 0.882 0.706 CB 1.759 18 residues pruned to eliminate duplicates Z: 76 38.082 2.196 0.668 0.479 0.853 0.547 CB 1.438 76 residues pruned to eliminate duplicates Z: 35 26.164 2.233 0.613 0.496 0.882 0.588 CB 1.418 35 residues pruned to eliminate duplicates Z: 100 42.464 2.055 0.688 0.531 0.869 0.515 CB 1.374 100 residues pruned to eliminate duplicates Z: 48 33.699 2.179 0.785 0.502 0.872 0.660 CB 1.446 48 residues pruned to eliminate duplicates Z: 28 29.567 2.324 0.618 0.549 0.889 0.630 CB 1.623 28 residues pruned to eliminate duplicates Z: 94 39.845 2.083 0.653 0.487 0.871 0.505 CB 1.395 94 residues pruned to eliminate duplicates Z: 38 25.261 2.148 0.571 0.512 0.892 0.676 CB 1.364 38 residues pruned to eliminate duplicates Z: 17 16.147 1.980 0.711 0.483 0.938 0.562 CB 1.293 17 residues pruned to eliminate duplicates Z: 13 13.990 2.019 0.695 0.499 0.917 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 15 13.576 1.864 0.553 0.486 0.929 0.429 CB 1.368 15 residues pruned to eliminate duplicates Z: 56 34.756 2.170 0.751 0.442 0.873 0.582 CB 1.501 56 residues pruned to eliminate duplicates Z: 30 30.004 2.294 0.624 0.543 0.931 0.724 CB 1.540 30 residues pruned to eliminate duplicates Z: 16 11.816 1.968 0.691 0.451 0.867 0.533 CB 1.113 16 residues pruned to eliminate duplicates Z: 75 33.249 2.122 0.582 0.449 0.892 0.541 CB 1.361 75 residues pruned to eliminate duplicates Z: 32 25.987 2.224 0.631 0.531 0.871 0.677 CB 1.432 32 residues pruned to eliminate duplicates Z: 48 30.296 2.168 0.651 0.517 0.894 0.745 CB 1.359 48 residues pruned to eliminate duplicates Z: 66 32.112 2.111 0.707 0.450 0.846 0.477 CB 1.375 66 residues pruned to eliminate duplicates Z: 8 2.905 1.650 0.145 0.440 0.714 0.429 CB 0.865 Z: 7 2.805 1.660 0.127 0.311 0.667 0.333 CB 1.133 Z: 6 2.652 1.505 0.102 0.238 0.800 0.400 O 1.210 5 residues pruned to eliminate duplicates Z: 7 4.548 1.699 0.716 0.363 0.667 0.333 CA 1.107 5 residues pruned to eliminate duplicates Z: 6 6.925 1.601 0.961 0.399 1.000 0.800 N 1.097 Z: 6 4.940 1.690 0.623 0.301 0.800 0.800 C 1.256 Z: 6 4.097 2.047 0.229 0.340 0.600 0.600 CA 1.445 5 residues pruned to eliminate duplicates Z: 6 5.891 1.739 0.371 0.377 1.000 0.600 CA 1.260 Z: 6 3.065 1.380 0.485 0.458 0.800 0.400 N 0.872 Z: 7 6.120 2.068 0.430 0.230 0.833 0.167 CA 1.389 4 residues pruned to eliminate duplicates Z: 9 14.719 2.032 0.843 0.535 0.875 0.500 CA 1.533 6 residues pruned to eliminate duplicates Z: 8 10.609 1.754 1.076 0.602 0.714 0.429 CB 1.400 8 residues pruned to eliminate duplicates Z: 25 23.560 2.162 0.790 0.495 0.875 0.333 CB 1.427 15 residues pruned to eliminate duplicates Z: 7 13.862 2.035 0.483 0.759 1.000 0.667 CB 1.489 7 residues pruned to eliminate duplicates Z: 74 41.349 2.092 0.813 0.499 0.932 0.589 CB 1.372 49 residues pruned to eliminate duplicates Z: 7 18.312 2.029 0.845 0.810 1.000 0.333 CB 1.524 7 residues pruned to eliminate duplicates Z: 49 36.056 2.233 0.803 0.450 0.938 0.521 CB 1.452 54 residues pruned to eliminate duplicates Z: 13 26.731 2.285 0.749 0.741 0.917 0.583 CB 1.698 13 residues pruned to eliminate duplicates Z: 56 34.614 2.195 0.781 0.443 0.909 0.545 CB 1.393 57 residues pruned to eliminate duplicates Z: 7 14.341 2.325 0.296 0.864 0.833 0.667 CA 1.709 7 residues pruned to eliminate duplicates Z: 92 40.667 2.081 0.743 0.508 0.890 0.538 CB 1.311 170 residues pruned to eliminate duplicates Z: 12 13.297 1.957 0.643 0.507 0.818 0.364 CB 1.514 Z: 9 17.127 1.931 0.796 0.806 0.875 0.250 CA 1.528 10 residues pruned to eliminate duplicates Z: 12 18.397 1.987 0.531 0.698 1.000 0.545 CA 1.523 10 residues pruned to eliminate duplicates Z: 12 19.146 1.947 0.687 0.678 1.000 0.364 CB 1.492 12 residues pruned to eliminate duplicates Z: 7 4.430 1.834 0.186 0.472 0.667 0.333 CB 1.283 6 residues pruned to eliminate duplicates Z: 6 3.395 2.010 0.047 0.409 0.800 0.400 CB 0.992 6 residues pruned to eliminate duplicates Z: 73 44.760 2.129 0.839 0.509 0.931 0.458 CB 1.435 14 residues pruned to eliminate duplicates Z: 6 6.993 2.097 0.202 0.447 1.000 0.600 C 1.311 6 residues pruned to eliminate duplicates Z: 56 34.783 2.179 0.776 0.434 0.909 0.491 CB 1.426 56 residues pruned to eliminate duplicates Z: 7 5.852 1.913 0.283 0.404 0.833 0.167 C 1.291 7 residues pruned to eliminate duplicates Z: 56 32.607 2.144 0.732 0.457 0.891 0.545 CB 1.388 56 residues pruned to eliminate duplicates Z: 26 17.404 1.992 0.521 0.448 0.920 0.400 CB 1.317 26 residues pruned to eliminate duplicates Z: 24 19.541 2.032 0.626 0.473 0.957 0.652 CB 1.326 24 residues pruned to eliminate duplicates Z: 72 34.579 2.029 0.643 0.452 0.915 0.437 CB 1.412 72 residues pruned to eliminate duplicates Z: 24 14.620 2.030 0.454 0.433 0.870 0.522 CB 1.274 24 residues pruned to eliminate duplicates Z: 40 19.555 1.996 0.624 0.470 0.949 0.538 CB 1.049 40 residues pruned to eliminate duplicates Z: 25 18.453 2.137 0.616 0.390 0.917 0.500 CB 1.337 25 residues pruned to eliminate duplicates Z: 25 17.068 1.942 0.752 0.454 0.875 0.458 CB 1.227 25 residues pruned to eliminate duplicates Z: 28 20.453 2.024 0.749 0.474 0.889 0.593 CB 1.283 28 residues pruned to eliminate duplicates Z: 25 20.323 2.023 0.855 0.444 0.833 0.542 CB 1.405 25 residues pruned to eliminate duplicates Z: 47 26.099 2.137 0.535 0.478 0.848 0.522 CB 1.415 47 residues pruned to eliminate duplicates Z: 27 19.162 2.013 0.749 0.454 0.885 0.577 CB 1.264 27 residues pruned to eliminate duplicates Z: 41 25.457 2.066 0.653 0.441 0.925 0.550 CB 1.353 41 residues pruned to eliminate duplicates Z: 42 34.731 2.200 0.655 0.486 0.951 0.512 CB 1.588 42 residues pruned to eliminate duplicates Z: 49 29.069 2.124 0.630 0.444 0.875 0.500 CB 1.468 49 residues pruned to eliminate duplicates Z: 29 24.224 2.069 0.576 0.481 0.929 0.607 CB 1.540 29 residues pruned to eliminate duplicates Z: 40 22.218 2.032 0.584 0.398 0.872 0.462 CB 1.412 40 residues pruned to eliminate duplicates Z: 49 29.472 2.123 0.634 0.473 0.854 0.542 CB 1.476 49 residues pruned to eliminate duplicates Z: 74 40.409 2.108 0.730 0.515 0.877 0.493 CB 1.458 74 residues pruned to eliminate duplicates Z: 6 6.283 1.475 0.825 0.402 1.000 1.000 C 1.157 6 residues pruned to eliminate duplicates Z: 32 24.975 2.085 0.572 0.472 0.871 0.387 CB 1.616 32 residues pruned to eliminate duplicates Z: 50 33.856 2.078 0.655 0.482 0.939 0.388 CB 1.525 50 residues pruned to eliminate duplicates Z: 75 45.509 2.127 0.760 0.535 0.932 0.541 CB 1.464 75 residues pruned to eliminate duplicates Z: 10 8.654 1.648 0.474 0.471 0.889 0.444 CA 1.376 10 residues pruned to eliminate duplicates Z: 53 36.423 2.201 0.695 0.455 0.904 0.481 CB 1.569 53 residues pruned to eliminate duplicates Z: 47 28.919 2.139 0.622 0.476 0.891 0.543 CB 1.413 47 residues pruned to eliminate duplicates Z: 76 41.232 2.106 0.714 0.511 0.893 0.560 CB 1.460 76 residues pruned to eliminate duplicates Z: 54 30.129 2.161 0.604 0.449 0.887 0.453 CB 1.419 54 residues pruned to eliminate duplicates Z: 46 25.576 2.110 0.634 0.436 0.822 0.311 CB 1.437 46 residues pruned to eliminate duplicates Z: 74 44.125 2.103 0.768 0.518 0.932 0.534 CB 1.465 74 residues pruned to eliminate duplicates Z: 75 43.253 2.126 0.802 0.510 0.892 0.527 CB 1.457 75 residues pruned to eliminate duplicates Z: 76 40.436 2.094 0.727 0.514 0.880 0.560 CB 1.447 76 residues pruned to eliminate duplicates Z: 23 20.258 2.178 0.467 0.496 0.864 0.500 CB 1.572 23 residues pruned to eliminate duplicates Z: 74 42.539 2.127 0.737 0.510 0.890 0.521 CB 1.499 74 residues pruned to eliminate duplicates Z: 31 23.816 2.188 0.678 0.416 0.800 0.533 CB 1.617 31 residues pruned to eliminate duplicates Z: 50 33.447 2.136 0.716 0.481 0.878 0.469 CB 1.515 50 residues pruned to eliminate duplicates Z: 89 44.157 2.094 0.681 0.515 0.920 0.557 CB 1.432 90 residues pruned to eliminate duplicates Z: 12 17.614 1.985 0.501 0.691 1.000 0.636 CA 1.497 12 residues pruned to eliminate duplicates Z: 57 33.112 2.107 0.730 0.425 0.857 0.429 CB 1.532 57 residues pruned to eliminate duplicates Z: 33 23.885 2.057 0.635 0.425 0.906 0.469 CB 1.497 33 residues pruned to eliminate duplicates Z: 58 32.287 2.103 0.676 0.421 0.912 0.491 CB 1.445 58 residues pruned to eliminate duplicates Z: 47 34.873 2.200 0.761 0.461 0.891 0.543 CB 1.551 47 residues pruned to eliminate duplicates Z: 53 30.742 2.107 0.745 0.451 0.865 0.558 CB 1.408 53 residues pruned to eliminate duplicates Z: 74 45.609 2.116 0.780 0.529 0.932 0.658 CB 1.479 74 residues pruned to eliminate duplicates Z: 54 35.186 2.058 0.742 0.522 0.925 0.472 CB 1.427 54 residues pruned to eliminate duplicates Z: 73 37.765 2.047 0.653 0.479 0.931 0.556 CB 1.445 73 residues pruned to eliminate duplicates Z: 53 37.196 2.092 0.801 0.545 0.885 0.481 CB 1.482 53 residues pruned to eliminate duplicates Z: 17 12.724 2.074 0.757 0.275 0.750 0.438 CB 1.502 17 residues pruned to eliminate duplicates Z: 36 25.566 2.125 0.636 0.394 0.914 0.457 CB 1.521 36 residues pruned to eliminate duplicates Z: 78 41.998 2.075 0.761 0.518 0.909 0.571 CB 1.415 78 residues pruned to eliminate duplicates Z: 64 39.817 2.102 0.802 0.532 0.889 0.508 CB 1.445 64 residues pruned to eliminate duplicates Z: 74 43.007 2.120 0.746 0.515 0.904 0.479 CB 1.482 74 residues pruned to eliminate duplicates Z: 53 37.023 2.099 0.787 0.538 0.904 0.558 CB 1.459 53 residues pruned to eliminate duplicates Z: 21 20.510 1.880 0.704 0.700 0.950 0.650 CB 1.256 21 residues pruned to eliminate duplicates Z: 79 40.657 2.087 0.687 0.499 0.936 0.551 CB 1.399 79 residues pruned to eliminate duplicates Z: 73 47.091 2.146 0.808 0.528 0.917 0.583 CB 1.518 73 residues pruned to eliminate duplicates Z: 73 43.908 2.102 0.725 0.497 0.958 0.583 CB 1.494 73 residues pruned to eliminate duplicates Z: 75 45.304 2.093 0.809 0.522 0.905 0.500 CB 1.503 75 residues pruned to eliminate duplicates Z: 26 25.348 1.980 0.740 0.668 0.960 0.600 CB 1.312 26 residues pruned to eliminate duplicates Z: 78 41.686 2.081 0.756 0.527 0.896 0.610 CB 1.412 78 residues pruned to eliminate duplicates Z: 53 39.278 2.087 0.878 0.535 0.923 0.538 CB 1.454 53 residues pruned to eliminate duplicates Z: 53 37.093 2.099 0.814 0.511 0.942 0.577 CB 1.418 53 residues pruned to eliminate duplicates Z: 53 32.050 2.079 0.719 0.504 0.885 0.404 CB 1.399 53 residues pruned to eliminate duplicates Z: 79 40.629 2.085 0.719 0.502 0.910 0.500 CB 1.408 79 residues pruned to eliminate duplicates Z: 73 44.947 2.127 0.777 0.515 0.931 0.583 CB 1.484 73 residues pruned to eliminate duplicates Z: 76 39.664 2.085 0.762 0.489 0.893 0.507 CB 1.411 76 residues pruned to eliminate duplicates Z: 79 42.731 2.095 0.765 0.506 0.923 0.577 CB 1.408 79 residues pruned to eliminate duplicates Z: 63 38.275 2.116 0.711 0.535 0.887 0.565 CB 1.463 63 residues pruned to eliminate duplicates Z: 100 47.620 2.104 0.703 0.484 0.939 0.535 CB 1.444 100 residues pruned to eliminate duplicates Z: 16 21.442 1.904 0.926 0.734 0.933 0.733 CB 1.311 16 residues pruned to eliminate duplicates Z: 16 18.756 1.919 0.838 0.654 0.933 0.533 CB 1.275 16 residues pruned to eliminate duplicates Z: 15 23.509 1.966 1.046 0.766 0.929 0.786 CB 1.329 15 residues pruned to eliminate duplicates Z: 10 6.003 1.789 0.786 0.588 0.889 0.778 CB 0.648 10 residues pruned to eliminate duplicates Z: 78 40.441 2.073 0.852 0.503 0.935 0.571 CB 1.280 78 residues pruned to eliminate duplicates Z: 65 34.042 2.070 0.705 0.504 0.875 0.453 CB 1.373 65 residues pruned to eliminate duplicates Z: 73 43.827 2.124 0.877 0.509 0.931 0.514 CB 1.380 73 residues pruned to eliminate duplicates Z: 23 22.722 1.823 0.881 0.716 0.955 0.727 CB 1.217 23 residues pruned to eliminate duplicates Z: 21 18.239 1.756 0.737 0.679 0.950 0.750 CB 1.193 21 residues pruned to eliminate duplicates Z: 30 21.433 1.933 0.659 0.607 0.931 0.690 CB 1.204 30 residues pruned to eliminate duplicates Z: 30 19.560 1.879 0.681 0.596 0.931 0.586 CB 1.126 30 residues pruned to eliminate duplicates Z: 16 22.625 1.910 1.016 0.723 0.933 0.733 CB 1.329 16 residues pruned to eliminate duplicates Z: 10 18.251 1.811 0.772 0.925 1.000 1.000 CA 1.330 10 residues pruned to eliminate duplicates Z: 22 22.888 1.768 1.021 0.704 0.952 0.714 CB 1.220 22 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 244 CC for partial structure against native data = 54.05 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.348, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.409, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.488, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.492, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.505, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.507, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.515, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.520, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.522, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1895 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 363 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 30.653 2.308 0.624 0.584 0.929 0.714 CB 1.535 B: 76 38.440 2.110 0.643 0.493 0.893 0.547 CB 1.444 C: 46 39.331 2.280 0.673 0.575 0.933 0.667 CB 1.531 29 residues pruned to eliminate duplicates D: 13 8.520 1.884 0.538 0.429 0.833 0.333 CB 1.096 13 residues pruned to eliminate duplicates E: 8 14.550 2.006 0.445 0.839 1.000 0.857 CB 1.417 8 residues pruned to eliminate duplicates F: 30 28.201 2.311 0.609 0.507 0.897 0.655 CB 1.560 29 residues pruned to eliminate duplicates G: 6 9.390 2.018 0.576 0.845 0.800 0.600 CB 1.227 H: 43 32.390 2.230 0.668 0.487 0.929 0.548 CB 1.467 6 residues pruned to eliminate duplicates I: 19 24.700 2.220 0.613 0.589 0.889 0.556 CB 1.680 19 residues pruned to eliminate duplicates J: 24 18.558 2.041 0.473 0.492 0.870 0.609 CB 1.493 24 residues pruned to eliminate duplicates K: 10 18.113 1.911 0.743 0.784 1.000 0.667 CA 1.411 10 residues pruned to eliminate duplicates L: 11 13.822 1.812 0.305 0.873 1.000 0.900 CB 1.347 11 residues pruned to eliminate duplicates M: 9 11.100 1.988 0.342 0.877 0.875 0.875 CB 1.221 9 residues pruned to eliminate duplicates N: 23 20.329 2.100 0.851 0.436 0.864 0.500 CB 1.379 23 residues pruned to eliminate duplicates O: 9 13.114 2.168 0.019 0.898 1.000 1.000 CA 1.502 9 residues pruned to eliminate duplicates P: 10 12.181 1.938 0.699 0.594 1.000 0.444 CB 1.127 10 residues pruned to eliminate duplicates Q: 49 29.656 2.096 0.532 0.539 0.896 0.542 CB 1.432 49 residues pruned to eliminate duplicates R: 11 14.051 2.016 0.745 0.495 1.000 0.500 CB 1.270 11 residues pruned to eliminate duplicates S: 37 29.778 2.190 0.779 0.566 0.889 0.611 CB 1.345 37 residues pruned to eliminate duplicates T: 12 8.824 1.958 0.364 0.517 0.818 0.545 CB 1.198 12 residues pruned to eliminate duplicates U: 27 20.832 1.998 0.846 0.450 0.885 0.615 CB 1.318 23 residues pruned to eliminate duplicates V: 11 17.243 1.754 0.796 0.905 1.000 1.000 CA 1.232 W: 13 11.582 2.030 0.768 0.368 0.833 0.500 CB 1.288 13 residues pruned to eliminate duplicates X: 12 19.268 2.040 1.013 0.423 1.000 0.636 C 1.533 12 residues pruned to eliminate duplicates Y: 26 23.587 2.207 0.769 0.466 0.880 0.640 CB 1.421 26 residues pruned to eliminate duplicates Z: 9 16.487 2.169 0.268 0.890 1.000 0.875 CA 1.525 9 residues pruned to eliminate duplicates Z: 31 29.387 2.267 0.748 0.506 0.900 0.533 CB 1.495 31 residues pruned to eliminate duplicates Z: 22 18.567 2.090 0.651 0.465 0.952 0.619 CB 1.277 22 residues pruned to eliminate duplicates Z: 8 12.097 2.061 0.972 0.350 0.857 0.714 CB 1.544 8 residues pruned to eliminate duplicates Z: 11 18.375 1.745 0.735 0.852 1.000 0.700 CA 1.419 Z: 44 30.217 2.180 0.660 0.504 0.837 0.535 CB 1.515 49 residues pruned to eliminate duplicates Z: 12 13.139 2.000 0.722 0.516 0.818 0.545 CA 1.383 12 residues pruned to eliminate duplicates Z: 33 23.764 2.172 0.465 0.424 0.906 0.344 CB 1.576 Z: 62 28.772 2.093 0.587 0.402 0.885 0.475 CB 1.389 56 residues pruned to eliminate duplicates Z: 12 13.527 1.531 0.748 0.869 1.000 0.636 CA 1.114 12 residues pruned to eliminate duplicates Z: 8 18.978 2.225 0.425 0.872 1.000 0.857 CA 1.649 8 residues pruned to eliminate duplicates Z: 8 17.038 2.243 0.323 0.874 1.000 0.857 CA 1.579 8 residues pruned to eliminate duplicates Z: 22 17.181 2.085 0.515 0.507 0.810 0.667 CB 1.456 22 residues pruned to eliminate duplicates Z: 26 26.465 2.166 0.842 0.446 0.960 0.680 CB 1.461 26 residues pruned to eliminate duplicates Z: 19 20.130 2.211 0.436 0.573 0.944 0.722 CB 1.475 19 residues pruned to eliminate duplicates Z: 27 17.551 2.121 0.273 0.458 0.846 0.615 CB 1.572 27 residues pruned to eliminate duplicates Z: 11 13.786 1.770 0.316 0.879 1.000 0.800 CB 1.358 11 residues pruned to eliminate duplicates Z: 7 10.054 1.871 0.297 0.796 1.000 0.833 CA 1.305 7 residues pruned to eliminate duplicates Z: 21 16.356 1.929 0.922 0.386 0.900 0.650 CB 1.238 21 residues pruned to eliminate duplicates Z: 8 13.648 1.988 0.244 0.885 1.000 0.429 CA 1.505 8 residues pruned to eliminate duplicates Z: 48 29.736 2.162 0.654 0.463 0.915 0.553 CB 1.376 47 residues pruned to eliminate duplicates Z: 10 9.486 1.805 0.201 0.867 0.778 0.778 CB 1.372 10 residues pruned to eliminate duplicates Z: 72 36.158 2.093 0.585 0.495 0.901 0.479 CB 1.442 73 residues pruned to eliminate duplicates Z: 10 17.267 1.954 0.505 0.868 1.000 0.889 CB 1.431 10 residues pruned to eliminate duplicates Z: 8 7.762 1.919 0.354 0.542 0.857 0.429 CA 1.265 8 residues pruned to eliminate duplicates Z: 9 19.530 2.191 0.991 0.593 1.000 0.750 CB 1.448 10 residues pruned to eliminate duplicates Z: 21 23.754 2.138 0.655 0.591 0.950 0.550 CB 1.447 21 residues pruned to eliminate duplicates Z: 28 30.537 2.036 0.885 0.633 0.963 0.741 CB 1.403 11 residues pruned to eliminate duplicates Z: 7 9.640 2.161 0.502 0.767 0.667 0.667 CA 1.436 7 residues pruned to eliminate duplicates Z: 8 15.504 2.192 0.239 0.861 1.000 0.857 CA 1.585 8 residues pruned to eliminate duplicates Z: 64 37.079 2.093 0.663 0.514 0.952 0.524 CB 1.390 61 residues pruned to eliminate duplicates Z: 6 12.274 2.011 0.396 0.856 1.000 0.600 CA 1.443 6 residues pruned to eliminate duplicates Z: 6 10.035 2.111 0.693 0.300 1.000 0.600 CB 1.570 6 residues pruned to eliminate duplicates Z: 9 13.010 1.827 0.658 0.824 0.875 0.625 CA 1.310 9 residues pruned to eliminate duplicates Z: 6 7.482 2.031 -0.029 0.808 0.800 0.400 CA 1.622 6 residues pruned to eliminate duplicates Z: 8 17.901 2.212 0.299 0.908 1.000 0.857 CB 1.672 8 residues pruned to eliminate duplicates Z: 11 17.475 1.723 0.806 0.872 1.000 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 8 19.656 2.207 0.490 0.884 1.000 0.857 CA 1.632 8 residues pruned to eliminate duplicates Z: 8 13.138 2.143 -0.009 0.870 1.000 0.714 CB 1.706 8 residues pruned to eliminate duplicates Z: 37 32.600 2.240 0.604 0.604 0.889 0.694 CB 1.541 37 residues pruned to eliminate duplicates Z: 29 32.025 2.303 0.743 0.539 0.929 0.643 CB 1.562 29 residues pruned to eliminate duplicates Z: 7 13.540 2.208 0.370 0.857 0.833 0.667 CA 1.616 7 residues pruned to eliminate duplicates Z: 12 13.785 1.948 0.696 0.455 1.000 0.636 CA 1.316 12 residues pruned to eliminate duplicates Z: 9 11.275 1.859 0.498 0.835 0.750 0.625 C 1.430 9 residues pruned to eliminate duplicates Z: 22 18.924 2.021 0.502 0.507 0.905 0.524 CA 1.492 22 residues pruned to eliminate duplicates Z: 49 28.870 2.127 0.753 0.459 0.854 0.521 CB 1.365 49 residues pruned to eliminate duplicates Z: 6 3.153 1.764 -0.119 0.465 0.800 0.400 CB 1.176 3 residues pruned to eliminate duplicates Z: 19 11.067 2.012 0.382 0.366 0.778 0.389 CA 1.393 10 residues pruned to eliminate duplicates Z: 74 42.953 2.135 0.756 0.518 0.918 0.548 CB 1.436 74 residues pruned to eliminate duplicates Z: 30 31.189 2.288 0.732 0.545 0.897 0.690 CB 1.560 30 residues pruned to eliminate duplicates Z: 7 12.140 1.880 0.343 0.879 1.000 0.833 CA 1.423 7 residues pruned to eliminate duplicates Z: 30 24.420 2.151 0.669 0.552 0.897 0.621 CB 1.339 30 residues pruned to eliminate duplicates Z: 41 27.606 2.145 0.657 0.504 0.900 0.625 CB 1.359 41 residues pruned to eliminate duplicates Z: 20 17.329 2.126 0.505 0.534 0.895 0.526 CB 1.344 20 residues pruned to eliminate duplicates Z: 19 10.647 1.978 0.376 0.424 0.889 0.500 CB 1.123 19 residues pruned to eliminate duplicates Z: 12 10.290 1.847 0.718 0.491 0.909 0.545 CB 1.086 12 residues pruned to eliminate duplicates Z: 11 14.590 1.714 0.611 0.885 1.000 0.900 CB 1.206 11 residues pruned to eliminate duplicates Z: 10 20.454 1.914 0.872 0.925 1.000 0.889 CA 1.335 10 residues pruned to eliminate duplicates Z: 54 34.318 2.049 0.693 0.538 0.943 0.623 CB 1.389 54 residues pruned to eliminate duplicates Z: 22 21.451 2.022 0.743 0.619 0.905 0.619 CB 1.312 22 residues pruned to eliminate duplicates Z: 10 17.627 1.900 0.524 0.877 1.000 0.667 CB 1.473 10 residues pruned to eliminate duplicates Z: 20 10.416 1.796 0.455 0.384 0.842 0.421 CB 1.229 20 residues pruned to eliminate duplicates Z: 9 17.737 2.001 0.839 0.833 1.000 0.750 CB 1.278 9 residues pruned to eliminate duplicates Z: 9 19.521 2.086 0.481 0.887 1.000 0.750 CB 1.610 9 residues pruned to eliminate duplicates Z: 8 16.897 2.003 0.622 0.885 0.857 0.714 CA 1.656 8 residues pruned to eliminate duplicates Z: 28 20.207 2.081 0.506 0.462 0.852 0.481 CB 1.514 28 residues pruned to eliminate duplicates Z: 7 10.297 1.898 0.695 0.795 0.833 0.333 CA 1.210 7 residues pruned to eliminate duplicates Z: 61 30.263 2.141 0.694 0.414 0.850 0.550 CB 1.386 61 residues pruned to eliminate duplicates Z: 21 17.725 2.063 0.364 0.552 0.900 0.650 CA 1.488 21 residues pruned to eliminate duplicates Z: 6 10.571 1.864 0.418 0.769 1.000 0.400 CA 1.409 6 residues pruned to eliminate duplicates Z: 38 19.208 2.039 0.480 0.397 0.784 0.378 CB 1.488 38 residues pruned to eliminate duplicates Z: 10 18.671 1.932 0.762 0.843 1.000 0.778 CB 1.362 10 residues pruned to eliminate duplicates Z: 8 9.678 1.910 0.103 0.850 0.857 0.571 CA 1.501 8 residues pruned to eliminate duplicates Z: 22 21.320 2.074 0.557 0.621 0.857 0.619 CB 1.499 22 residues pruned to eliminate duplicates Z: 11 12.670 2.103 0.515 0.457 0.900 0.700 CB 1.460 11 residues pruned to eliminate duplicates Z: 7 13.432 1.792 0.945 0.846 1.000 0.667 CA 1.169 7 residues pruned to eliminate duplicates Z: 9 12.756 1.799 0.719 0.874 1.000 0.750 CA 1.061 9 residues pruned to eliminate duplicates Z: 19 10.260 1.700 0.629 0.442 0.833 0.556 CB 1.113 12 residues pruned to eliminate duplicates Z: 8 14.469 2.153 0.155 0.872 1.000 0.857 CB 1.604 8 residues pruned to eliminate duplicates Z: 11 5.633 1.630 0.562 0.322 0.700 0.400 CB 1.216 5 residues pruned to eliminate duplicates Z: 27 22.140 2.026 0.878 0.435 0.923 0.654 CB 1.322 28 residues pruned to eliminate duplicates Z: 53 37.179 2.087 0.704 0.553 0.923 0.462 CB 1.492 53 residues pruned to eliminate duplicates Z: 30 29.800 2.243 0.735 0.550 0.897 0.655 CB 1.510 30 residues pruned to eliminate duplicates Z: 14 9.022 1.871 0.549 0.359 0.769 0.385 CB 1.306 14 residues pruned to eliminate duplicates Z: 47 40.915 2.238 0.733 0.589 0.913 0.674 CB 1.564 47 residues pruned to eliminate duplicates Z: 21 22.446 2.066 0.632 0.572 0.900 0.650 CB 1.543 21 residues pruned to eliminate duplicates Z: 20 18.127 2.045 0.526 0.571 0.842 0.632 CA 1.478 20 residues pruned to eliminate duplicates Z: 29 18.895 1.952 0.611 0.518 0.893 0.679 CB 1.248 29 residues pruned to eliminate duplicates Z: 47 32.007 2.180 0.571 0.535 0.913 0.630 CB 1.458 47 residues pruned to eliminate duplicates Z: 24 14.526 1.905 0.493 0.414 0.870 0.522 CB 1.340 24 residues pruned to eliminate duplicates Z: 10 15.957 2.073 0.956 0.511 0.889 0.778 CB 1.459 10 residues pruned to eliminate duplicates Z: 9 18.444 2.173 0.417 0.872 1.000 0.750 CA 1.544 9 residues pruned to eliminate duplicates Z: 8 9.574 1.837 0.612 0.896 1.000 0.571 CB 0.876 8 residues pruned to eliminate duplicates Z: 47 37.550 2.105 0.744 0.552 0.957 0.609 CB 1.500 54 residues pruned to eliminate duplicates Z: 57 27.168 2.119 0.492 0.427 0.857 0.482 CB 1.445 57 residues pruned to eliminate duplicates Z: 22 18.753 1.978 0.526 0.553 0.905 0.524 CB 1.423 22 residues pruned to eliminate duplicates Z: 10 15.491 1.766 0.640 0.870 1.000 0.778 CA 1.301 10 residues pruned to eliminate duplicates Z: 46 37.283 2.288 0.610 0.586 0.889 0.711 CB 1.563 46 residues pruned to eliminate duplicates Z: 21 24.724 2.071 0.725 0.595 0.950 0.600 CA 1.487 21 residues pruned to eliminate duplicates Z: 20 15.573 2.148 0.423 0.566 0.789 0.579 CB 1.389 20 residues pruned to eliminate duplicates Z: 11 12.898 1.693 0.458 0.875 1.000 0.800 CB 1.202 11 residues pruned to eliminate duplicates Z: 6 2.281 1.607 0.818 0.282 0.800 0.400 CB 0.558 Z: 25 26.604 2.160 0.820 0.561 0.875 0.750 CB 1.488 25 residues pruned to eliminate duplicates Z: 10 16.371 1.809 0.704 0.902 1.000 1.000 CA 1.262 10 residues pruned to eliminate duplicates Z: 62 28.286 2.069 0.618 0.417 0.852 0.492 CB 1.384 68 residues pruned to eliminate duplicates Z: 7 8.117 1.596 0.636 0.725 0.833 0.500 CA 1.243 7 residues pruned to eliminate duplicates Z: 19 20.686 2.114 0.595 0.580 0.833 0.667 CB 1.607 19 residues pruned to eliminate duplicates Z: 9 9.427 1.841 0.091 0.861 0.875 0.625 C 1.394 9 residues pruned to eliminate duplicates Z: 43 29.290 2.162 0.544 0.498 0.881 0.595 CB 1.540 43 residues pruned to eliminate duplicates Z: 10 16.291 1.902 0.402 0.907 1.000 1.000 CB 1.447 10 residues pruned to eliminate duplicates Z: 6 6.088 1.879 0.199 0.874 1.000 0.600 CB 0.880 6 residues pruned to eliminate duplicates Z: 52 29.344 1.989 0.739 0.518 0.902 0.647 CB 1.293 52 residues pruned to eliminate duplicates Z: 11 18.244 1.779 0.831 0.864 1.000 0.700 CB 1.298 11 residues pruned to eliminate duplicates Z: 29 26.888 2.256 0.678 0.453 0.929 0.607 CB 1.518 29 residues pruned to eliminate duplicates Z: 8 14.089 2.014 0.484 0.845 0.857 0.571 CA 1.545 8 residues pruned to eliminate duplicates Z: 27 19.547 2.066 0.614 0.446 0.885 0.500 CB 1.373 27 residues pruned to eliminate duplicates Z: 22 21.514 2.174 0.755 0.406 0.905 0.524 CB 1.501 22 residues pruned to eliminate duplicates Z: 28 25.479 2.288 0.528 0.534 0.852 0.667 CB 1.591 28 residues pruned to eliminate duplicates Z: 21 26.978 2.060 0.858 0.585 1.000 0.650 CB 1.453 21 residues pruned to eliminate duplicates Z: 8 11.094 1.763 0.665 0.838 0.857 0.857 CA 1.246 8 residues pruned to eliminate duplicates Z: 7 8.289 1.715 0.558 0.653 0.833 0.667 CA 1.318 7 residues pruned to eliminate duplicates Z: 21 16.933 2.054 0.354 0.569 0.950 0.450 CB 1.340 21 residues pruned to eliminate duplicates Z: 8 19.610 2.251 0.438 0.852 1.000 0.714 CA 1.693 8 residues pruned to eliminate duplicates Z: 23 17.216 2.001 0.588 0.507 0.864 0.682 CB 1.328 23 residues pruned to eliminate duplicates Z: 12 20.026 2.037 1.281 0.463 0.909 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 9 12.478 2.113 0.371 0.729 0.875 0.625 CB 1.416 9 residues pruned to eliminate duplicates Z: 25 24.625 2.001 0.827 0.509 0.958 0.667 CB 1.422 25 residues pruned to eliminate duplicates Z: 14 18.698 2.289 0.929 0.406 0.923 0.615 CB 1.404 14 residues pruned to eliminate duplicates Z: 40 21.274 2.012 0.540 0.448 0.897 0.513 CB 1.292 40 residues pruned to eliminate duplicates Z: 24 20.715 2.245 0.493 0.447 0.957 0.522 CB 1.423 24 residues pruned to eliminate duplicates Z: 37 33.790 2.250 0.511 0.584 0.972 0.694 CB 1.571 37 residues pruned to eliminate duplicates Z: 15 20.977 2.311 0.868 0.470 0.929 0.643 CB 1.442 15 residues pruned to eliminate duplicates Z: 7 7.379 1.859 0.559 0.904 1.000 0.667 CB 0.740 7 residues pruned to eliminate duplicates Z: 24 17.357 2.023 0.645 0.423 0.913 0.652 CB 1.291 24 residues pruned to eliminate duplicates Z: 11 17.349 1.688 0.893 0.898 1.000 0.800 CA 1.228 11 residues pruned to eliminate duplicates Z: 34 21.478 2.157 0.395 0.459 0.909 0.394 CB 1.426 34 residues pruned to eliminate duplicates Z: 7 5.574 1.640 0.438 0.770 0.833 0.667 CB 0.912 7 residues pruned to eliminate duplicates Z: 16 16.405 1.969 1.182 0.413 0.867 0.600 CB 1.246 16 residues pruned to eliminate duplicates Z: 12 13.461 2.010 0.341 0.554 1.000 0.818 CB 1.428 12 residues pruned to eliminate duplicates Z: 42 22.033 2.000 0.545 0.425 0.902 0.537 CB 1.334 42 residues pruned to eliminate duplicates Z: 7 10.322 1.866 0.192 0.838 1.000 0.667 CA 1.415 7 residues pruned to eliminate duplicates Z: 6 3.163 1.333 0.499 0.841 0.600 0.600 N 0.880 6 residues pruned to eliminate duplicates Z: 7 9.344 1.870 0.006 0.900 1.000 0.833 CA 1.448 7 residues pruned to eliminate duplicates Z: 8 3.916 1.607 0.186 0.755 0.857 0.429 CB 0.722 8 residues pruned to eliminate duplicates Z: 11 13.376 1.652 0.793 0.899 0.900 0.900 CA 1.134 11 residues pruned to eliminate duplicates Z: 7 6.066 1.782 0.341 0.837 0.833 0.500 CA 0.931 7 residues pruned to eliminate duplicates Z: 13 16.084 1.954 0.821 0.500 0.833 0.667 CA 1.567 13 residues pruned to eliminate duplicates Z: 22 18.175 1.927 0.560 0.443 0.952 0.524 CA 1.470 22 residues pruned to eliminate duplicates Z: 10 15.228 1.758 0.690 0.888 1.000 0.889 CA 1.231 10 residues pruned to eliminate duplicates Z: 6 5.206 1.891 0.055 0.520 0.800 0.600 CB 1.430 6 residues pruned to eliminate duplicates Z: 15 10.192 1.952 0.477 0.432 0.786 0.643 CB 1.290 15 residues pruned to eliminate duplicates Z: 11 13.288 1.718 0.769 0.859 0.800 0.500 CB 1.272 11 residues pruned to eliminate duplicates Z: 8 5.925 1.861 0.283 0.912 0.857 0.571 CB 0.775 8 residues pruned to eliminate duplicates Z: 11 13.028 1.654 0.460 0.907 1.000 1.000 CA 1.212 11 residues pruned to eliminate duplicates Z: 6 3.442 1.532 0.079 0.618 0.800 0.600 CA 1.041 6 residues pruned to eliminate duplicates Z: 11 17.692 1.753 1.002 0.882 0.900 0.500 CB 1.282 11 residues pruned to eliminate duplicates Z: 9 13.319 2.160 0.901 0.557 1.000 0.875 CB 1.085 9 residues pruned to eliminate duplicates Z: 29 24.048 2.269 0.532 0.446 0.893 0.536 CB 1.548 29 residues pruned to eliminate duplicates Z: 8 6.259 1.807 0.760 0.205 0.857 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 29 24.373 2.105 0.810 0.445 0.929 0.643 CB 1.378 29 residues pruned to eliminate duplicates Z: 11 7.898 1.878 0.395 0.353 0.900 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 21 16.812 2.009 0.482 0.552 0.850 0.550 CA 1.411 21 residues pruned to eliminate duplicates Z: 20 14.126 1.871 0.484 0.534 0.842 0.526 CA 1.340 20 residues pruned to eliminate duplicates Z: 20 13.683 1.943 0.414 0.420 0.842 0.474 CB 1.474 20 residues pruned to eliminate duplicates Z: 7 4.340 1.728 0.116 0.829 0.833 0.667 CA 0.830 7 residues pruned to eliminate duplicates Z: 22 18.557 2.029 0.534 0.556 0.905 0.476 CA 1.362 22 residues pruned to eliminate duplicates Z: 19 22.613 2.230 0.517 0.605 0.944 0.556 CB 1.509 19 residues pruned to eliminate duplicates Z: 19 16.243 2.268 0.260 0.490 0.889 0.667 CB 1.522 19 residues pruned to eliminate duplicates Z: 47 30.204 2.142 0.751 0.458 0.848 0.565 CB 1.462 47 residues pruned to eliminate duplicates Z: 6 12.690 2.269 0.640 0.800 1.000 1.000 CB 1.173 6 residues pruned to eliminate duplicates Z: 9 10.595 1.809 0.235 0.860 0.875 0.625 CA 1.409 9 residues pruned to eliminate duplicates Z: 34 27.977 2.134 0.746 0.475 0.848 0.515 CB 1.578 34 residues pruned to eliminate duplicates Z: 25 22.079 2.133 0.531 0.573 0.917 0.583 CB 1.402 25 residues pruned to eliminate duplicates Z: 19 15.915 2.012 0.696 0.477 0.778 0.611 CA 1.448 19 residues pruned to eliminate duplicates Z: 22 12.197 1.817 0.806 0.395 0.810 0.429 CB 1.120 22 residues pruned to eliminate duplicates Z: 6 4.318 1.678 0.195 0.871 1.000 0.800 CB 0.702 6 residues pruned to eliminate duplicates Z: 6 6.716 1.872 0.349 0.854 1.000 0.800 CA 0.879 6 residues pruned to eliminate duplicates 6 1.959 1.595 -0.004 0.657 0.800 0.800 CB 0.596 ? Z: 11 12.278 1.694 0.685 0.847 0.900 0.300 CA 1.122 11 residues pruned to eliminate duplicates Z: 7 8.979 1.835 0.530 0.583 1.000 0.667 CA 1.206 7 residues pruned to eliminate duplicates Z: 30 27.793 2.293 0.554 0.548 0.897 0.690 CB 1.541 30 residues pruned to eliminate duplicates Z: 21 17.063 2.054 0.558 0.553 0.850 0.500 CB 1.331 21 residues pruned to eliminate duplicates Z: 11 18.092 1.778 0.751 0.910 0.900 0.800 CA 1.448 11 residues pruned to eliminate duplicates Z: 47 25.680 2.147 0.512 0.443 0.891 0.500 CB 1.388 47 residues pruned to eliminate duplicates Z: 11 10.418 1.931 0.462 0.450 0.800 0.500 CA 1.536 11 residues pruned to eliminate duplicates Z: 17 16.693 2.068 0.631 0.521 0.938 0.688 CB 1.293 17 residues pruned to eliminate duplicates Z: 18 15.417 1.899 0.532 0.410 0.941 0.588 CB 1.500 18 residues pruned to eliminate duplicates Z: 6 2.420 1.426 0.216 0.478 0.800 0.600 CA 0.798 6 residues pruned to eliminate duplicates Z: 20 14.760 2.181 0.234 0.526 0.895 0.579 CB 1.371 20 residues pruned to eliminate duplicates Z: 19 22.294 2.083 0.560 0.592 0.944 0.722 CA 1.568 19 residues pruned to eliminate duplicates Z: 7 9.785 1.863 0.781 0.882 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 10 18.766 1.763 0.964 0.892 1.000 0.889 CA 1.298 10 residues pruned to eliminate duplicates Z: 9 13.031 2.077 0.699 0.672 0.875 0.750 CB 1.273 9 residues pruned to eliminate duplicates Z: 12 17.090 2.086 0.612 0.468 1.000 0.545 CB 1.583 12 residues pruned to eliminate duplicates Z: 33 26.727 2.064 0.747 0.497 0.906 0.562 CB 1.449 33 residues pruned to eliminate duplicates Z: 19 15.646 1.995 0.607 0.503 0.889 0.722 CB 1.290 19 residues pruned to eliminate duplicates Z: 9 6.128 1.362 0.301 0.586 1.000 0.625 N 1.126 9 residues pruned to eliminate duplicates Z: 115 40.389 2.082 0.612 0.439 0.877 0.482 CB 1.368 115 residues pruned to eliminate duplicates Z: 47 32.224 2.127 0.667 0.494 0.935 0.609 CB 1.442 47 residues pruned to eliminate duplicates Z: 94 47.835 2.179 0.629 0.521 0.914 0.602 CB 1.498 94 residues pruned to eliminate duplicates Z: 8 13.643 2.024 0.341 0.912 0.857 0.571 CA 1.569 8 residues pruned to eliminate duplicates Z: 6 2.262 1.620 0.420 0.215 0.600 0.400 CB 1.025 6 residues pruned to eliminate duplicates Z: 9 3.167 1.428 0.357 0.437 1.000 0.875 CB 0.617 9 residues pruned to eliminate duplicates Z: 51 27.631 2.007 0.582 0.467 0.900 0.620 CB 1.414 51 residues pruned to eliminate duplicates Z: 25 18.249 2.085 0.476 0.493 0.833 0.542 CB 1.463 25 residues pruned to eliminate duplicates Z: 7 3.397 1.687 -0.111 0.594 1.000 0.667 N 0.845 Z: 24 14.824 2.084 0.563 0.356 0.870 0.348 CB 1.276 24 residues pruned to eliminate duplicates Z: 6 9.899 1.902 0.828 0.865 1.000 1.000 CA 0.932 6 residues pruned to eliminate duplicates Z: 16 7.779 1.973 0.481 0.329 0.733 0.333 CB 1.131 16 residues pruned to eliminate duplicates Z: 20 16.659 1.939 0.903 0.386 0.842 0.579 CB 1.387 20 residues pruned to eliminate duplicates Z: 6 6.921 1.823 0.358 0.817 0.800 0.800 CA 1.186 6 residues pruned to eliminate duplicates Z: 24 25.849 1.947 0.724 0.693 1.000 0.696 CA 1.347 24 residues pruned to eliminate duplicates Z: 6 9.508 1.825 0.664 0.866 1.000 0.800 CA 1.025 6 residues pruned to eliminate duplicates Z: 7 9.771 1.875 0.140 0.863 1.000 0.833 CA 1.370 7 residues pruned to eliminate duplicates Z: 6 4.225 1.286 1.148 0.805 1.000 0.800 N 0.524 6 residues pruned to eliminate duplicates Z: 23 23.107 2.043 0.482 0.552 0.955 0.500 CB 1.620 23 residues pruned to eliminate duplicates Z: 10 13.780 2.200 0.725 0.475 1.000 0.667 CB 1.241 10 residues pruned to eliminate duplicates Z: 72 39.864 2.117 0.650 0.513 0.930 0.493 CB 1.438 72 residues pruned to eliminate duplicates Z: 11 19.852 1.719 1.058 0.904 1.000 0.900 CA 1.264 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 22.040 2.137 0.514 0.495 0.885 0.577 CB 1.517 27 residues pruned to eliminate duplicates Z: 20 20.785 2.236 0.513 0.576 0.895 0.474 CB 1.464 20 residues pruned to eliminate duplicates Z: 20 20.493 2.147 0.468 0.585 0.947 0.526 CB 1.452 20 residues pruned to eliminate duplicates Z: 20 18.332 2.214 0.465 0.583 0.842 0.579 CB 1.423 20 residues pruned to eliminate duplicates Z: 21 20.080 2.128 0.454 0.565 0.950 0.500 CB 1.435 21 residues pruned to eliminate duplicates Z: 20 23.693 2.211 0.558 0.588 1.000 0.579 CB 1.451 20 residues pruned to eliminate duplicates Z: 13 15.889 2.022 0.443 0.590 1.000 0.833 CB 1.443 13 residues pruned to eliminate duplicates Z: 48 35.309 2.231 0.601 0.553 0.936 0.681 CB 1.462 48 residues pruned to eliminate duplicates Z: 20 22.186 2.141 0.522 0.610 0.947 0.579 CB 1.485 20 residues pruned to eliminate duplicates Z: 27 21.180 2.148 0.455 0.547 0.885 0.500 CB 1.434 27 residues pruned to eliminate duplicates Z: 20 25.204 2.229 0.646 0.601 1.000 0.526 CB 1.431 20 residues pruned to eliminate duplicates Z: 21 24.248 2.136 0.700 0.591 0.950 0.650 CB 1.440 21 residues pruned to eliminate duplicates Z: 22 21.668 2.051 0.642 0.528 1.000 0.571 CB 1.366 22 residues pruned to eliminate duplicates Z: 25 18.657 1.995 0.600 0.502 0.875 0.583 CB 1.360 25 residues pruned to eliminate duplicates Z: 21 16.885 2.164 0.426 0.488 0.850 0.500 CB 1.456 21 residues pruned to eliminate duplicates Z: 21 23.687 2.163 0.796 0.600 0.850 0.600 CB 1.458 21 residues pruned to eliminate duplicates Z: 26 20.018 2.120 0.468 0.466 0.880 0.560 CB 1.514 26 residues pruned to eliminate duplicates Z: 22 21.897 2.160 0.588 0.559 0.952 0.429 CB 1.381 22 residues pruned to eliminate duplicates Z: 46 39.149 2.281 0.702 0.566 0.933 0.644 CB 1.512 46 residues pruned to eliminate duplicates Z: 25 27.082 2.223 0.754 0.518 0.875 0.667 CB 1.593 25 residues pruned to eliminate duplicates Z: 39 30.510 2.167 0.598 0.566 0.921 0.605 CB 1.455 39 residues pruned to eliminate duplicates Z: 21 20.475 2.252 0.556 0.523 0.850 0.650 CB 1.502 21 residues pruned to eliminate duplicates Z: 19 23.637 2.327 0.453 0.616 0.944 0.722 CB 1.564 19 residues pruned to eliminate duplicates Z: 37 30.241 2.256 0.575 0.552 0.889 0.583 CB 1.516 37 residues pruned to eliminate duplicates Z: 19 28.685 2.380 0.630 0.620 0.944 0.778 CB 1.648 19 residues pruned to eliminate duplicates Z: 30 28.225 2.298 0.663 0.516 0.862 0.586 CB 1.566 30 residues pruned to eliminate duplicates Z: 47 38.415 2.256 0.698 0.551 0.913 0.587 CB 1.540 47 residues pruned to eliminate duplicates Z: 27 32.975 2.361 0.693 0.569 0.923 0.769 CB 1.638 27 residues pruned to eliminate duplicates Z: 47 36.773 2.226 0.646 0.551 0.913 0.674 CB 1.541 47 residues pruned to eliminate duplicates Z: 19 23.219 2.333 0.480 0.548 0.944 0.722 CB 1.601 19 residues pruned to eliminate duplicates Z: 30 28.697 2.250 0.767 0.527 0.897 0.552 CB 1.456 30 residues pruned to eliminate duplicates Z: 16 30.796 2.424 0.722 0.647 1.000 0.867 CB 1.661 16 residues pruned to eliminate duplicates Z: 20 22.482 2.304 0.613 0.566 0.895 0.737 CB 1.455 20 residues pruned to eliminate duplicates Z: 34 28.738 2.190 0.649 0.552 0.909 0.667 CB 1.448 34 residues pruned to eliminate duplicates Z: 30 27.781 2.285 0.667 0.525 0.862 0.621 CB 1.533 30 residues pruned to eliminate duplicates Z: 28 32.352 2.338 0.766 0.562 0.852 0.704 CB 1.666 28 residues pruned to eliminate duplicates Z: 30 26.946 2.283 0.650 0.519 0.862 0.690 CB 1.513 30 residues pruned to eliminate duplicates Z: 30 24.949 2.277 0.512 0.527 0.828 0.655 CB 1.584 30 residues pruned to eliminate duplicates Z: 47 36.806 2.263 0.677 0.565 0.891 0.630 CB 1.506 47 residues pruned to eliminate duplicates Z: 12 16.007 2.055 0.895 0.523 0.909 0.727 CB 1.333 12 residues pruned to eliminate duplicates Z: 31 29.616 2.261 0.725 0.521 0.867 0.667 CB 1.566 31 residues pruned to eliminate duplicates Z: 28 25.395 2.237 0.621 0.471 0.852 0.593 CB 1.629 28 residues pruned to eliminate duplicates Z: 68 37.823 2.180 0.571 0.521 0.866 0.612 CB 1.527 68 residues pruned to eliminate duplicates Z: 50 38.403 2.184 0.690 0.514 0.939 0.653 CB 1.562 50 residues pruned to eliminate duplicates Z: 50 38.661 2.208 0.646 0.505 0.939 0.633 CB 1.611 50 residues pruned to eliminate duplicates Z: 23 22.318 2.001 0.678 0.595 0.955 0.500 CA 1.356 23 residues pruned to eliminate duplicates Z: 21 22.591 2.088 0.590 0.567 0.950 0.500 CA 1.501 21 residues pruned to eliminate duplicates Z: 16 19.126 1.960 0.646 0.572 0.933 0.600 CA 1.530 16 residues pruned to eliminate duplicates Z: 23 18.699 2.025 0.576 0.499 0.864 0.409 CA 1.448 23 residues pruned to eliminate duplicates Z: 21 21.765 2.078 0.612 0.554 0.900 0.500 CA 1.532 21 residues pruned to eliminate duplicates Z: 22 20.900 2.012 0.659 0.565 0.905 0.524 CA 1.418 22 residues pruned to eliminate duplicates Z: 21 24.611 2.081 0.658 0.584 1.000 0.450 CA 1.472 21 residues pruned to eliminate duplicates Z: 22 19.005 2.026 0.632 0.573 0.857 0.476 CA 1.364 22 residues pruned to eliminate duplicates Z: 22 21.792 2.069 0.528 0.585 0.952 0.476 CA 1.456 22 residues pruned to eliminate duplicates Z: 21 18.987 2.039 0.526 0.562 0.900 0.500 CA 1.427 21 residues pruned to eliminate duplicates Z: 21 24.968 2.074 0.723 0.570 0.950 0.550 CA 1.537 21 residues pruned to eliminate duplicates Z: 19 16.298 2.061 0.566 0.462 0.833 0.500 CA 1.485 19 residues pruned to eliminate duplicates Z: 96 44.286 2.157 0.625 0.512 0.895 0.558 CB 1.432 96 residues pruned to eliminate duplicates Z: 22 18.896 2.076 0.501 0.533 0.905 0.476 CA 1.416 22 residues pruned to eliminate duplicates Z: 21 23.523 2.128 0.696 0.571 0.900 0.550 CA 1.511 21 residues pruned to eliminate duplicates Z: 22 22.815 2.083 0.554 0.562 0.952 0.429 CA 1.521 22 residues pruned to eliminate duplicates Z: 129 49.397 2.106 0.627 0.501 0.891 0.602 CB 1.429 129 residues pruned to eliminate duplicates Z: 23 21.095 1.995 0.707 0.582 0.909 0.500 CA 1.342 23 residues pruned to eliminate duplicates Z: 22 18.445 1.972 0.641 0.518 0.857 0.524 CB 1.426 22 residues pruned to eliminate duplicates Z: 37 23.693 2.125 0.466 0.472 0.917 0.611 CB 1.423 37 residues pruned to eliminate duplicates Z: 35 27.130 2.150 0.478 0.541 0.882 0.706 CB 1.595 35 residues pruned to eliminate duplicates Z: 24 19.569 2.202 0.453 0.530 0.870 0.609 CB 1.424 24 residues pruned to eliminate duplicates Z: 52 29.643 2.114 0.748 0.426 0.882 0.569 CB 1.374 52 residues pruned to eliminate duplicates Z: 18 24.804 2.335 0.545 0.631 0.941 0.765 CB 1.567 18 residues pruned to eliminate duplicates Z: 19 26.314 2.285 0.553 0.645 0.944 0.722 CB 1.615 19 residues pruned to eliminate duplicates Z: 19 23.684 2.215 0.647 0.547 0.944 0.833 CB 1.547 19 residues pruned to eliminate duplicates Z: 29 30.002 2.216 0.723 0.555 0.929 0.786 CB 1.516 29 residues pruned to eliminate duplicates Z: 91 37.475 2.170 0.549 0.468 0.878 0.556 CB 1.383 91 residues pruned to eliminate duplicates Z: 48 32.501 2.161 0.566 0.521 0.915 0.617 CB 1.499 48 residues pruned to eliminate duplicates Z: 40 27.144 2.186 0.625 0.490 0.872 0.641 CB 1.418 40 residues pruned to eliminate duplicates Z: 87 40.413 2.189 0.564 0.481 0.895 0.581 CB 1.449 87 residues pruned to eliminate duplicates Z: 19 22.994 2.167 0.814 0.598 0.889 0.778 CB 1.413 19 residues pruned to eliminate duplicates Z: 25 18.203 1.896 0.478 0.488 0.917 0.542 CB 1.463 25 residues pruned to eliminate duplicates Z: 20 23.405 2.170 0.655 0.543 0.947 0.789 CB 1.514 20 residues pruned to eliminate duplicates Z: 19 21.913 2.250 0.639 0.561 0.889 0.722 CB 1.484 19 residues pruned to eliminate duplicates Z: 29 30.267 2.253 0.706 0.543 0.929 0.607 CB 1.537 29 residues pruned to eliminate duplicates Z: 42 29.439 2.150 0.676 0.470 0.902 0.537 CB 1.457 42 residues pruned to eliminate duplicates Z: 25 14.555 1.895 0.609 0.384 0.875 0.458 CB 1.260 25 residues pruned to eliminate duplicates Z: 29 29.096 2.243 0.638 0.562 0.929 0.679 CB 1.518 29 residues pruned to eliminate duplicates Z: 11 14.589 2.082 0.596 0.503 0.900 0.500 CA 1.537 11 residues pruned to eliminate duplicates Z: 63 35.358 2.147 0.779 0.483 0.887 0.548 CB 1.348 63 residues pruned to eliminate duplicates Z: 58 38.937 2.188 0.860 0.528 0.895 0.579 CB 1.378 58 residues pruned to eliminate duplicates Z: 55 26.896 2.116 0.570 0.451 0.889 0.630 CB 1.305 55 residues pruned to eliminate duplicates Z: 15 13.705 2.064 0.491 0.483 0.929 0.429 CB 1.303 15 residues pruned to eliminate duplicates Z: 41 22.146 2.009 0.460 0.494 0.900 0.650 CB 1.335 41 residues pruned to eliminate duplicates Z: 80 41.800 2.156 0.678 0.496 0.911 0.570 CB 1.432 80 residues pruned to eliminate duplicates Z: 48 23.387 2.114 0.505 0.424 0.851 0.532 CB 1.364 48 residues pruned to eliminate duplicates Z: 58 33.128 2.132 0.717 0.506 0.895 0.579 CB 1.332 58 residues pruned to eliminate duplicates Z: 59 33.300 2.121 0.693 0.494 0.914 0.655 CB 1.341 59 residues pruned to eliminate duplicates Z: 28 14.974 2.029 0.490 0.412 0.815 0.556 CB 1.283 28 residues pruned to eliminate duplicates Z: 58 26.886 2.123 0.513 0.396 0.877 0.491 CB 1.410 58 residues pruned to eliminate duplicates Z: 46 29.169 2.158 0.565 0.495 0.911 0.689 CB 1.421 46 residues pruned to eliminate duplicates Z: 30 21.164 1.963 0.743 0.421 0.966 0.517 CB 1.292 30 residues pruned to eliminate duplicates Z: 26 18.644 2.090 0.532 0.420 1.000 0.600 CB 1.265 26 residues pruned to eliminate duplicates Z: 48 26.383 2.108 0.432 0.453 0.936 0.489 CB 1.429 48 residues pruned to eliminate duplicates Z: 24 9.981 1.852 0.388 0.402 0.913 0.391 CB 0.982 24 residues pruned to eliminate duplicates Z: 10 21.479 2.271 0.872 0.513 1.000 0.667 CB 1.662 10 residues pruned to eliminate duplicates Z: 24 19.540 2.042 0.795 0.411 0.870 0.435 CB 1.403 24 residues pruned to eliminate duplicates Z: 23 17.918 2.060 0.655 0.437 0.909 0.455 CB 1.316 23 residues pruned to eliminate duplicates Z: 61 33.251 2.106 0.669 0.479 0.900 0.633 CB 1.386 61 residues pruned to eliminate duplicates Z: 18 15.028 2.012 0.559 0.493 0.941 0.588 CB 1.243 18 residues pruned to eliminate duplicates Z: 28 23.977 2.100 1.025 0.443 0.926 0.556 CB 1.243 28 residues pruned to eliminate duplicates Z: 73 40.284 2.122 0.625 0.512 0.917 0.472 CB 1.483 73 residues pruned to eliminate duplicates Z: 18 25.926 2.150 0.985 0.472 0.941 0.529 CB 1.611 18 residues pruned to eliminate duplicates Z: 58 25.112 2.097 0.472 0.396 0.860 0.421 CB 1.398 58 residues pruned to eliminate duplicates Z: 10 11.925 2.086 0.536 0.492 1.000 0.889 CB 1.250 10 residues pruned to eliminate duplicates Z: 31 17.016 1.964 0.644 0.440 0.833 0.633 CB 1.228 31 residues pruned to eliminate duplicates Z: 22 24.694 2.160 0.695 0.510 0.952 0.571 CB 1.530 22 residues pruned to eliminate duplicates Z: 42 35.417 2.206 0.645 0.518 0.927 0.561 CB 1.615 42 residues pruned to eliminate duplicates Z: 23 21.600 2.069 0.831 0.455 0.864 0.682 CB 1.474 23 residues pruned to eliminate duplicates Z: 32 21.127 2.077 0.712 0.472 0.903 0.613 CB 1.215 32 residues pruned to eliminate duplicates Z: 22 21.153 2.132 0.685 0.483 0.952 0.667 CB 1.373 22 residues pruned to eliminate duplicates Z: 35 26.213 2.113 0.693 0.468 0.882 0.676 CB 1.472 35 residues pruned to eliminate duplicates Z: 75 34.088 2.052 0.591 0.461 0.892 0.486 CB 1.415 75 residues pruned to eliminate duplicates Z: 53 34.091 2.062 0.796 0.493 0.942 0.635 CB 1.364 53 residues pruned to eliminate duplicates Z: 75 38.821 2.134 0.694 0.497 0.865 0.541 CB 1.448 75 residues pruned to eliminate duplicates Z: 73 44.472 2.144 0.733 0.531 0.931 0.583 CB 1.470 73 residues pruned to eliminate duplicates Z: 35 24.995 2.172 0.552 0.403 0.882 0.353 CB 1.596 35 residues pruned to eliminate duplicates Z: 33 26.532 2.159 0.591 0.506 0.938 0.531 CB 1.448 33 residues pruned to eliminate duplicates Z: 23 22.215 2.179 0.515 0.512 0.909 0.455 CB 1.560 23 residues pruned to eliminate duplicates Z: 58 30.436 2.083 0.641 0.419 0.842 0.439 CB 1.523 58 residues pruned to eliminate duplicates Z: 52 31.840 2.171 0.658 0.441 0.902 0.392 CB 1.461 52 residues pruned to eliminate duplicates Z: 51 24.047 2.087 0.584 0.436 0.800 0.540 CB 1.373 51 residues pruned to eliminate duplicates Z: 24 23.650 2.116 0.585 0.452 0.913 0.391 CB 1.692 24 residues pruned to eliminate duplicates Z: 71 40.730 2.122 0.680 0.526 0.900 0.586 CB 1.478 71 residues pruned to eliminate duplicates Z: 43 27.049 2.146 0.547 0.462 0.857 0.476 CB 1.525 43 residues pruned to eliminate duplicates Z: 53 35.189 2.067 0.760 0.538 0.885 0.500 CB 1.461 53 residues pruned to eliminate duplicates Z: 78 38.280 2.102 0.659 0.494 0.883 0.494 CB 1.425 78 residues pruned to eliminate duplicates Z: 74 39.746 2.114 0.669 0.509 0.904 0.548 CB 1.445 74 residues pruned to eliminate duplicates Z: 49 33.021 2.142 0.700 0.471 0.938 0.562 CB 1.439 49 residues pruned to eliminate duplicates Z: 72 36.078 2.075 0.586 0.484 0.901 0.507 CB 1.467 72 residues pruned to eliminate duplicates Z: 27 21.723 2.094 0.584 0.446 0.885 0.500 CB 1.535 27 residues pruned to eliminate duplicates Z: 25 20.569 1.982 0.517 0.494 0.917 0.500 CB 1.532 25 residues pruned to eliminate duplicates Z: 65 38.073 2.181 0.628 0.481 0.922 0.531 CB 1.482 65 residues pruned to eliminate duplicates Z: 78 42.515 2.130 0.649 0.520 0.935 0.584 CB 1.447 78 residues pruned to eliminate duplicates Z: 83 41.425 2.150 0.652 0.483 0.878 0.463 CB 1.492 83 residues pruned to eliminate duplicates Z: 80 41.724 2.104 0.699 0.522 0.911 0.646 CB 1.411 80 residues pruned to eliminate duplicates Z: 47 32.318 2.168 0.598 0.478 0.935 0.587 CB 1.505 47 residues pruned to eliminate duplicates Z: 78 41.813 2.087 0.727 0.505 0.948 0.584 CB 1.387 78 residues pruned to eliminate duplicates Z: 53 35.377 2.107 0.757 0.527 0.865 0.500 CB 1.491 53 residues pruned to eliminate duplicates Z: 35 23.319 2.170 0.581 0.407 0.824 0.412 CB 1.561 35 residues pruned to eliminate duplicates Z: 53 33.599 2.089 0.645 0.536 0.904 0.462 CB 1.448 53 residues pruned to eliminate duplicates Z: 74 41.554 2.102 0.690 0.510 0.918 0.548 CB 1.476 74 residues pruned to eliminate duplicates Z: 52 35.953 2.079 0.698 0.556 0.922 0.510 CB 1.466 52 residues pruned to eliminate duplicates Z: 49 34.304 2.037 0.738 0.552 0.917 0.625 CB 1.451 49 residues pruned to eliminate duplicates Z: 29 29.591 2.087 0.786 0.589 1.000 0.607 CB 1.377 29 residues pruned to eliminate duplicates Z: 36 25.352 2.028 0.736 0.505 0.914 0.600 CB 1.325 36 residues pruned to eliminate duplicates Z: 53 36.260 2.089 0.734 0.537 0.904 0.538 CB 1.480 53 residues pruned to eliminate duplicates Z: 52 38.697 2.119 0.726 0.550 0.941 0.549 CB 1.500 52 residues pruned to eliminate duplicates Z: 53 38.575 2.099 0.749 0.551 0.942 0.558 CB 1.471 53 residues pruned to eliminate duplicates Z: 63 38.986 2.123 0.688 0.541 0.935 0.629 CB 1.418 63 residues pruned to eliminate duplicates Z: 78 42.410 2.115 0.722 0.501 0.935 0.571 CB 1.418 78 residues pruned to eliminate duplicates Z: 78 44.440 2.115 0.786 0.515 0.935 0.571 CB 1.412 78 residues pruned to eliminate duplicates Z: 53 37.128 2.088 0.716 0.527 0.962 0.558 CB 1.456 53 residues pruned to eliminate duplicates Z: 62 36.238 2.103 0.684 0.496 0.885 0.574 CB 1.486 62 residues pruned to eliminate duplicates Z: 26 32.356 2.079 0.892 0.671 1.000 0.720 CB 1.405 26 residues pruned to eliminate duplicates Z: 73 42.432 2.137 0.692 0.520 0.917 0.653 CB 1.479 73 residues pruned to eliminate duplicates Z: 53 37.439 2.096 0.750 0.541 0.942 0.558 CB 1.443 53 residues pruned to eliminate duplicates Z: 63 41.204 2.131 0.753 0.526 0.919 0.532 CB 1.485 63 residues pruned to eliminate duplicates Z: 17 23.792 1.979 0.847 0.687 0.938 0.688 CA 1.462 17 residues pruned to eliminate duplicates Z: 73 41.151 2.068 0.644 0.472 0.931 0.514 CB 1.576 73 residues pruned to eliminate duplicates Z: 59 37.505 2.091 0.821 0.492 0.897 0.483 CB 1.454 59 residues pruned to eliminate duplicates Z: 75 44.589 2.108 0.769 0.510 0.932 0.581 CB 1.476 75 residues pruned to eliminate duplicates Z: 73 46.792 2.154 0.776 0.524 0.944 0.639 CB 1.491 73 residues pruned to eliminate duplicates Z: 19 21.615 1.898 0.897 0.702 0.889 0.667 CB 1.325 19 residues pruned to eliminate duplicates Z: 75 42.261 2.095 0.695 0.525 0.946 0.608 CB 1.426 75 residues pruned to eliminate duplicates Z: 9 20.086 2.212 0.906 0.477 1.000 0.500 CA 1.724 9 residues pruned to eliminate duplicates Z: 44 35.869 2.219 0.759 0.479 0.930 0.442 CB 1.539 44 residues pruned to eliminate duplicates Z: 11 20.164 2.181 1.130 0.462 0.900 0.500 CB 1.585 11 residues pruned to eliminate duplicates Z: 12 21.052 2.134 0.851 0.487 1.000 0.636 CB 1.629 12 residues pruned to eliminate duplicates Z: 28 22.795 2.137 0.853 0.458 0.852 0.519 CB 1.358 28 residues pruned to eliminate duplicates Z: 56 31.889 2.211 0.634 0.415 0.891 0.436 CB 1.459 56 residues pruned to eliminate duplicates Z: 53 27.751 2.135 0.516 0.456 0.904 0.481 CB 1.376 53 residues pruned to eliminate duplicates Z: 22 27.640 2.184 0.973 0.469 0.905 0.667 CB 1.597 22 residues pruned to eliminate duplicates Z: 78 43.244 2.141 0.719 0.512 0.909 0.468 CB 1.455 78 residues pruned to eliminate duplicates Z: 29 23.176 2.045 0.855 0.384 0.821 0.571 CB 1.591 29 residues pruned to eliminate duplicates Z: 22 23.282 2.168 0.852 0.473 0.857 0.571 CB 1.518 22 residues pruned to eliminate duplicates Z: 21 30.866 2.285 0.875 0.511 1.000 0.600 CB 1.593 21 residues pruned to eliminate duplicates Z: 21 33.117 2.307 0.941 0.511 1.000 0.600 CB 1.636 21 residues pruned to eliminate duplicates Z: 27 22.095 2.019 0.908 0.429 0.846 0.654 CB 1.431 27 residues pruned to eliminate duplicates Z: 26 25.097 2.109 0.926 0.436 0.920 0.520 CB 1.435 26 residues pruned to eliminate duplicates Z: 22 26.642 2.220 0.909 0.503 0.905 0.619 CB 1.513 22 residues pruned to eliminate duplicates Z: 45 32.789 2.183 0.749 0.485 0.909 0.523 CB 1.446 45 residues pruned to eliminate duplicates Z: 42 32.820 2.248 0.712 0.475 0.927 0.512 CB 1.474 42 residues pruned to eliminate duplicates Z: 33 28.488 2.242 0.917 0.442 0.875 0.625 CB 1.422 33 residues pruned to eliminate duplicates Z: 78 40.691 2.135 0.665 0.496 0.935 0.455 CB 1.400 78 residues pruned to eliminate duplicates Z: 77 40.083 2.110 0.726 0.522 0.895 0.500 CB 1.381 77 residues pruned to eliminate duplicates Z: 43 29.134 2.226 0.605 0.465 0.881 0.381 CB 1.480 43 residues pruned to eliminate duplicates Z: 40 22.703 2.102 0.568 0.398 0.821 0.385 CB 1.498 40 residues pruned to eliminate duplicates Z: 48 27.184 2.088 0.663 0.442 0.915 0.404 CB 1.326 48 residues pruned to eliminate duplicates Z: 44 34.902 2.196 0.781 0.487 0.953 0.558 CB 1.446 44 residues pruned to eliminate duplicates Z: 73 39.390 2.129 0.731 0.520 0.861 0.500 CB 1.434 73 residues pruned to eliminate duplicates Z: 48 31.669 2.192 0.762 0.467 0.872 0.532 CB 1.418 48 residues pruned to eliminate duplicates Z: 62 38.642 2.131 0.704 0.529 0.951 0.492 CB 1.392 62 residues pruned to eliminate duplicates Z: 42 34.690 2.212 0.801 0.462 0.927 0.488 CB 1.526 42 residues pruned to eliminate duplicates Z: 24 24.593 2.168 0.768 0.486 0.870 0.261 CB 1.561 24 residues pruned to eliminate duplicates Z: 52 33.521 2.091 0.670 0.552 0.922 0.471 CB 1.387 52 residues pruned to eliminate duplicates Z: 43 32.404 2.200 0.719 0.462 0.929 0.476 CB 1.481 43 residues pruned to eliminate duplicates Z: 42 39.647 2.290 0.933 0.486 0.927 0.561 CB 1.530 42 residues pruned to eliminate duplicates Z: 46 33.061 2.213 0.773 0.469 0.933 0.467 CB 1.389 46 residues pruned to eliminate duplicates Z: 26 19.609 2.108 0.758 0.423 0.840 0.440 CB 1.365 26 residues pruned to eliminate duplicates Z: 12 11.491 1.980 0.443 0.548 0.727 0.364 CB 1.591 12 residues pruned to eliminate duplicates Z: 18 13.074 1.944 0.598 0.381 0.824 0.235 CB 1.406 18 residues pruned to eliminate duplicates Z: 42 29.410 2.006 0.626 0.584 0.927 0.512 CB 1.401 42 residues pruned to eliminate duplicates Z: 53 31.461 2.134 0.769 0.433 0.885 0.481 CB 1.400 53 residues pruned to eliminate duplicates Z: 47 32.539 2.206 0.765 0.430 0.935 0.478 CB 1.418 47 residues pruned to eliminate duplicates Z: 54 31.583 2.061 0.685 0.531 0.849 0.453 CB 1.427 54 residues pruned to eliminate duplicates Z: 16 13.227 2.046 0.612 0.429 0.800 0.267 CB 1.394 16 residues pruned to eliminate duplicates Z: 48 29.732 2.201 0.712 0.427 0.851 0.489 CB 1.459 48 residues pruned to eliminate duplicates Z: 31 23.621 2.019 0.587 0.574 0.900 0.500 CB 1.393 31 residues pruned to eliminate duplicates Z: 71 41.907 2.152 0.835 0.462 0.914 0.486 CB 1.442 71 residues pruned to eliminate duplicates Z: 30 24.196 2.007 0.674 0.600 0.931 0.586 CB 1.306 30 residues pruned to eliminate duplicates Z: 10 10.223 2.125 0.511 0.392 0.778 0.333 CB 1.531 10 residues pruned to eliminate duplicates Z: 73 45.055 2.161 0.802 0.534 0.917 0.569 CB 1.438 73 residues pruned to eliminate duplicates Z: 30 23.906 2.048 0.691 0.576 0.862 0.586 CB 1.382 30 residues pruned to eliminate duplicates Z: 55 23.547 2.025 0.526 0.462 0.833 0.426 CB 1.294 55 residues pruned to eliminate duplicates Z: 78 41.744 2.117 0.760 0.521 0.922 0.545 CB 1.356 78 residues pruned to eliminate duplicates Z: 78 42.940 2.128 0.831 0.505 0.922 0.532 CB 1.355 78 residues pruned to eliminate duplicates Z: 74 41.927 2.138 0.728 0.493 0.945 0.534 CB 1.416 74 residues pruned to eliminate duplicates Z: 30 26.768 2.052 0.653 0.625 0.931 0.655 CB 1.399 30 residues pruned to eliminate duplicates Z: 31 25.742 2.017 0.861 0.579 0.900 0.667 CB 1.289 31 residues pruned to eliminate duplicates Z: 8 11.479 1.908 0.753 0.888 0.857 0.857 CB 1.091 8 residues pruned to eliminate duplicates Z: 22 25.913 2.005 0.729 0.718 1.000 0.619 CB 1.340 22 residues pruned to eliminate duplicates Z: 8 13.028 1.953 0.816 0.914 1.000 0.857 CB 0.982 8 residues pruned to eliminate duplicates Z: 32 22.199 1.952 0.806 0.578 0.839 0.645 CB 1.251 32 residues pruned to eliminate duplicates Z: 78 38.272 2.113 0.705 0.492 0.909 0.545 CB 1.342 78 residues pruned to eliminate duplicates Z: 12 18.567 1.896 0.715 0.724 1.000 0.909 CA 1.407 12 residues pruned to eliminate duplicates Z: 76 42.586 2.131 0.786 0.483 0.933 0.547 CB 1.409 76 residues pruned to eliminate duplicates Z: 21 23.238 1.939 0.733 0.736 0.950 0.600 CB 1.317 21 residues pruned to eliminate duplicates Z: 31 26.191 1.973 0.842 0.594 0.933 0.633 CB 1.289 31 residues pruned to eliminate duplicates Z: 25 22.583 1.925 0.793 0.662 0.875 0.667 CB 1.314 25 residues pruned to eliminate duplicates Z: 73 44.637 2.142 0.863 0.522 0.931 0.569 CB 1.386 73 residues pruned to eliminate duplicates Z: 53 36.939 2.045 0.861 0.539 0.923 0.558 CB 1.403 53 residues pruned to eliminate duplicates Z: 29 25.983 2.015 0.918 0.587 0.964 0.607 CB 1.212 29 residues pruned to eliminate duplicates Z: 73 41.370 2.152 0.775 0.499 0.931 0.542 CB 1.374 73 residues pruned to eliminate duplicates Z: 72 45.617 2.165 0.800 0.527 0.944 0.521 CB 1.434 72 residues pruned to eliminate duplicates 238 residues left after pruning, divided into chains as follows: A: 42 B: 196 CC for partial structure against native data = 53.13 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.351, Connect. = 0.699 for dens.mod. cycle 1 = 0.304, Contrast = 0.412, Connect. = 0.738 for dens.mod. cycle 2 = 0.305, Contrast = 0.512, Connect. = 0.779 for dens.mod. cycle 3 = 0.305, Contrast = 0.506, Connect. = 0.779 for dens.mod. cycle 4 = 0.305, Contrast = 0.524, Connect. = 0.781 for dens.mod. cycle 5 = 0.305, Contrast = 0.523, Connect. = 0.782 for dens.mod. cycle 6 = 0.305, Contrast = 0.532, Connect. = 0.783 for dens.mod. cycle 7 = 0.305, Contrast = 0.532, Connect. = 0.783 for dens.mod. cycle 8 = 0.305, Contrast = 0.538, Connect. = 0.784 for dens.mod. cycle 9 = 0.305, Contrast = 0.539, Connect. = 0.784 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.48 - 2.75 - 2.40 - 2.18 - 2.03 - 1.91 - 1.82 - 1.74 - 1.67 - 1.57 0.717 0.752 0.761 0.764 0.751 0.727 0.720 0.684 0.600 0.503 0.961 0.956 0.952 0.949 0.937 0.919 0.900 0.862 0.789 0.716 N 3168 3168 3186 3247 3127 3281 3039 3236 3337 2785 Estimated mean FOM = 0.700 Pseudo-free CC = 72.55 % Best trace (cycle 3 with CC 54.05%) was saved as ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.0 - FFTs and peak-searches 8.6 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1385.3 - Tripeptide search 6109.6 - Chain tracing 0.0 - NCS analysis 13.3 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:08:16 Total time: 7520.52 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 125.93 Used memory is bytes: 5513208