++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:25:48 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: ./1vk4-1.9-parrot-noncs/1vk4-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vk4-1.9-parrot-noncs/1vk4-1.9-parrot-noncs.ins Phases from ./1vk4-1.9-parrot-noncs/1vk4-1.9-parrot-noncs.phi Native data from ./1vk4-1.9-parrot-noncs/1vk4-1.9-parrot-noncs.hkl Listing output to ./1vk4-1.9-parrot-noncs/1vk4-1.9-parrot-noncs.lst Phases output to ./1vk4-1.9-parrot-noncs/1vk4-1.9-parrot-noncs.phs Poly-Ala trace output to ./1vk4-1.9-parrot-noncs/1vk4-1.9-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 20391 Reflections read from file ./1vk4-1.9-parrot-noncs/1vk4-1.9-parrot-noncs.phi 20391 Reflections read from file ./1vk4-1.9-parrot-noncs/1vk4-1.9-parrot-noncs.hkl 20391 Unique data, highest resolution = 1.913 Angstroms Anisotropic scaling: intensities multiplied by -0.000021h^2 -0.000159k^2 +0.000124l^2 +0.000000kl +0.000000hl +0.000000hk 343 Reflections with d > 2.113 and 1 in range 2.113 > d > 1.913 added Density sharpening factor set to 0.88 Fourier grid = 128 x 128 x 33 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.747 = 0.298, Contrast = 0.116, Connect. = 0.528 for dens.mod. cycle 1 = 0.300, Contrast = 0.268, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.447, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.500, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.525, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.538, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1637 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 304 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 30.479 2.102 1.168 0.860 0.933 0.667 CB 1.360 B: 40 33.986 2.023 0.944 0.557 0.897 0.615 CA 1.458 C: 11 25.578 2.142 0.847 0.901 1.000 0.900 CB 1.460 11 residues pruned to eliminate duplicates D: 19 39.520 2.157 1.078 0.924 1.000 0.833 CA 1.460 E: 8 11.815 1.767 0.739 0.747 1.000 0.714 CA 1.166 F: 17 29.407 2.094 1.106 0.894 1.000 0.750 CB 1.196 16 residues pruned to eliminate duplicates G: 36 21.350 1.843 0.710 0.509 0.914 0.514 CB 1.242 H: 13 22.558 2.026 0.783 0.887 1.000 0.833 CB 1.300 13 residues pruned to eliminate duplicates I: 16 26.850 2.125 0.854 0.929 0.933 0.800 CB 1.319 15 residues pruned to eliminate duplicates J: 11 26.819 2.085 0.955 0.908 1.000 0.900 CB 1.478 21 residues pruned to eliminate duplicates K: 9 15.410 2.048 0.514 0.801 1.000 0.625 CB 1.350 7 residues pruned to eliminate duplicates L: 26 26.156 2.003 0.942 0.587 0.840 0.600 CB 1.472 26 residues pruned to eliminate duplicates M: 45 31.580 1.989 0.917 0.522 0.909 0.500 CB 1.344 43 residues pruned to eliminate duplicates N: 37 23.392 1.883 0.709 0.592 0.917 0.639 CB 1.210 37 residues pruned to eliminate duplicates O: 6 11.623 2.008 0.499 0.800 1.000 0.600 CA 1.328 6 residues pruned to eliminate duplicates P: 44 30.634 2.000 0.899 0.553 0.837 0.558 CB 1.395 44 residues pruned to eliminate duplicates Q: 17 28.666 2.104 0.862 0.873 1.000 0.875 CB 1.332 17 residues pruned to eliminate duplicates R: 16 35.270 2.212 0.918 0.914 1.000 0.733 CA 1.518 17 residues pruned to eliminate duplicates S: 19 30.796 2.104 0.904 0.917 1.000 0.778 CA 1.278 18 residues pruned to eliminate duplicates T: 18 28.355 2.139 0.640 0.921 1.000 0.941 CA 1.379 18 residues pruned to eliminate duplicates U: 17 29.897 2.107 1.091 0.864 0.938 0.688 CB 1.327 17 residues pruned to eliminate duplicates V: 12 18.475 2.030 0.866 0.627 1.000 0.636 CB 1.305 12 residues pruned to eliminate duplicates W: 11 27.074 2.027 1.211 0.908 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates X: 11 15.452 2.067 0.297 0.840 1.000 0.500 CA 1.360 Y: 14 21.145 1.802 0.958 0.850 1.000 0.923 CB 1.231 14 residues pruned to eliminate duplicates Z: 11 24.618 2.055 0.778 0.911 1.000 1.000 CB 1.509 11 residues pruned to eliminate duplicates Z: 7 9.375 1.958 0.056 0.858 1.000 0.833 CB 1.363 Z: 11 18.098 2.080 0.530 0.856 1.000 0.600 CA 1.326 11 residues pruned to eliminate duplicates Z: 15 23.710 2.136 0.750 0.929 1.000 0.857 CB 1.187 15 residues pruned to eliminate duplicates Z: 19 33.061 2.095 0.992 0.931 1.000 0.889 CA 1.305 19 residues pruned to eliminate duplicates Z: 17 29.854 2.158 0.781 0.909 0.938 0.812 CA 1.469 17 residues pruned to eliminate duplicates Z: 12 17.484 2.002 0.450 0.869 1.000 0.909 CB 1.326 12 residues pruned to eliminate duplicates Z: 19 31.556 2.098 0.835 0.918 1.000 0.889 CA 1.363 19 residues pruned to eliminate duplicates Z: 18 36.851 2.199 0.931 0.942 1.000 0.706 CA 1.460 19 residues pruned to eliminate duplicates Z: 13 17.229 1.883 0.677 0.906 0.917 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 17 6.929 1.663 0.610 0.332 0.750 0.625 CA 1.036 Z: 11 27.586 2.073 1.030 0.906 1.000 0.800 CB 1.474 11 residues pruned to eliminate duplicates Z: 17 31.751 2.206 0.838 0.929 0.938 0.875 CA 1.461 17 residues pruned to eliminate duplicates Z: 27 21.837 1.960 0.885 0.539 0.846 0.538 CB 1.319 16 residues pruned to eliminate duplicates Z: 7 19.339 2.105 1.031 0.604 1.000 0.500 CB 1.673 7 residues pruned to eliminate duplicates Z: 56 36.399 1.984 0.909 0.551 0.873 0.582 CB 1.413 52 residues pruned to eliminate duplicates Z: 14 15.636 1.826 0.461 0.853 0.923 0.846 CA 1.302 14 residues pruned to eliminate duplicates Z: 15 14.870 1.864 0.865 0.496 0.786 0.714 CB 1.462 15 residues pruned to eliminate duplicates Z: 56 34.265 1.969 0.839 0.547 0.909 0.636 CB 1.340 54 residues pruned to eliminate duplicates Z: 12 23.328 1.949 0.969 0.841 0.909 0.909 CB 1.503 12 residues pruned to eliminate duplicates Z: 31 18.051 1.771 0.738 0.504 0.833 0.500 CA 1.279 20 residues pruned to eliminate duplicates Z: 19 31.370 2.136 0.770 0.929 1.000 0.778 CA 1.369 19 residues pruned to eliminate duplicates Z: 13 16.642 1.880 0.479 0.901 1.000 0.750 CA 1.233 12 residues pruned to eliminate duplicates Z: 16 29.730 2.143 1.130 0.922 0.933 0.867 CB 1.267 16 residues pruned to eliminate duplicates Z: 14 15.850 1.793 0.532 0.826 1.000 0.692 CA 1.207 13 residues pruned to eliminate duplicates Z: 16 31.953 2.154 1.172 0.907 1.000 0.533 CB 1.254 17 residues pruned to eliminate duplicates Z: 12 18.099 1.989 0.361 0.905 1.000 0.818 CA 1.434 12 residues pruned to eliminate duplicates Z: 12 22.001 1.988 0.619 0.913 1.000 0.818 CA 1.459 12 residues pruned to eliminate duplicates Z: 16 8.545 1.714 0.648 0.326 0.867 0.533 CA 1.092 17 residues pruned to eliminate duplicates Z: 10 12.844 1.645 0.823 0.804 0.889 0.444 CB 1.232 8 residues pruned to eliminate duplicates Z: 9 6.819 1.815 0.231 0.810 0.625 0.500 CB 1.317 8 residues pruned to eliminate duplicates Z: 29 29.760 2.009 0.941 0.642 0.893 0.536 CB 1.414 29 residues pruned to eliminate duplicates Z: 20 35.241 2.087 1.176 0.891 0.947 0.684 CA 1.352 20 residues pruned to eliminate duplicates Z: 8 5.262 1.892 0.611 0.457 0.714 0.571 CB 0.955 Z: 39 29.443 2.011 0.722 0.558 0.895 0.605 CB 1.456 49 residues pruned to eliminate duplicates Z: 18 18.462 1.872 1.076 0.517 0.882 0.706 CB 1.284 18 residues pruned to eliminate duplicates Z: 7 10.764 1.934 0.986 0.741 1.000 0.667 CA 0.922 7 residues pruned to eliminate duplicates Z: 11 17.958 2.104 0.474 0.870 1.000 0.500 CA 1.336 11 residues pruned to eliminate duplicates Z: 6 7.533 1.681 0.500 0.806 1.000 0.800 CB 1.022 6 residues pruned to eliminate duplicates Z: 14 17.012 1.965 0.817 0.527 1.000 0.615 CB 1.286 14 residues pruned to eliminate duplicates Z: 14 16.355 1.914 0.923 0.502 0.846 0.692 CB 1.454 14 residues pruned to eliminate duplicates Z: 12 12.204 1.842 0.594 0.641 0.818 0.545 CA 1.343 12 residues pruned to eliminate duplicates Z: 11 22.106 2.116 0.674 0.888 1.000 0.800 CA 1.422 11 residues pruned to eliminate duplicates Z: 12 15.384 1.972 0.333 0.859 0.909 0.818 CB 1.429 12 residues pruned to eliminate duplicates Z: 20 14.838 1.779 0.783 0.787 0.842 0.632 CB 0.990 20 residues pruned to eliminate duplicates Z: 11 15.316 2.025 0.757 0.706 0.900 0.400 CA 1.254 11 residues pruned to eliminate duplicates Z: 17 10.941 1.826 0.811 0.397 0.750 0.438 CB 1.229 17 residues pruned to eliminate duplicates Z: 16 28.977 2.119 1.057 0.914 0.933 0.733 CB 1.301 16 residues pruned to eliminate duplicates Z: 12 20.442 1.966 0.805 0.902 1.000 0.818 CA 1.239 12 residues pruned to eliminate duplicates Z: 13 15.047 1.911 1.034 0.440 0.833 0.583 CB 1.427 13 residues pruned to eliminate duplicates Z: 15 10.917 1.781 0.565 0.444 0.929 0.571 CB 1.194 16 residues pruned to eliminate duplicates Z: 37 24.024 2.034 0.866 0.405 0.861 0.528 CB 1.354 23 residues pruned to eliminate duplicates Z: 15 14.499 1.901 1.038 0.458 0.857 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 10 8.653 1.733 0.577 0.844 0.889 0.556 CB 0.883 Z: 9 8.615 1.720 0.673 0.808 0.875 0.375 CB 0.925 10 residues pruned to eliminate duplicates Z: 13 22.623 1.978 0.836 0.882 1.000 0.750 CA 1.300 13 residues pruned to eliminate duplicates Z: 10 19.585 2.034 0.842 0.801 1.000 0.889 CB 1.339 10 residues pruned to eliminate duplicates Z: 9 12.280 1.688 0.840 0.774 0.875 0.625 CA 1.254 9 residues pruned to eliminate duplicates Z: 31 13.554 1.691 0.755 0.392 0.800 0.500 CB 1.169 9 residues pruned to eliminate duplicates Z: 10 10.691 1.929 0.784 0.599 0.778 0.667 CB 1.212 11 residues pruned to eliminate duplicates Z: 7 8.489 1.816 0.365 0.761 0.833 0.667 CA 1.330 7 residues pruned to eliminate duplicates Z: 37 28.190 1.914 0.921 0.670 0.972 0.694 CB 1.123 20 residues pruned to eliminate duplicates Z: 22 12.902 1.773 0.632 0.479 0.810 0.429 CB 1.226 22 residues pruned to eliminate duplicates Z: 21 13.002 1.728 0.696 0.520 0.950 0.750 CB 1.024 20 residues pruned to eliminate duplicates Z: 11 5.626 1.584 0.572 0.343 0.800 0.600 CB 1.060 9 residues pruned to eliminate duplicates Z: 10 7.631 1.628 0.480 0.608 1.000 0.778 CA 0.953 10 residues pruned to eliminate duplicates Z: 13 29.530 2.126 1.322 0.916 1.000 0.500 CB 1.219 13 residues pruned to eliminate duplicates Z: 11 16.524 2.056 0.404 0.904 1.000 0.900 CB 1.289 11 residues pruned to eliminate duplicates Z: 34 23.390 1.902 0.944 0.685 0.939 0.697 CB 0.989 34 residues pruned to eliminate duplicates Z: 10 16.776 1.952 0.465 0.893 1.000 0.889 CA 1.403 10 residues pruned to eliminate duplicates Z: 11 22.689 2.122 0.718 0.888 1.000 0.800 CA 1.418 11 residues pruned to eliminate duplicates Z: 36 27.809 1.906 0.843 0.593 0.914 0.629 CB 1.339 36 residues pruned to eliminate duplicates Z: 12 9.997 1.771 0.617 0.473 0.818 0.727 CB 1.323 12 residues pruned to eliminate duplicates Z: 39 28.852 2.072 0.868 0.488 0.947 0.553 CB 1.292 34 residues pruned to eliminate duplicates Z: 26 13.376 1.702 0.596 0.492 0.880 0.560 CB 1.128 26 residues pruned to eliminate duplicates Z: 19 41.765 2.145 1.274 0.948 1.000 0.667 CA 1.393 19 residues pruned to eliminate duplicates Z: 18 10.608 1.768 0.525 0.486 0.941 0.588 CB 1.029 18 residues pruned to eliminate duplicates Z: 7 4.476 1.795 0.279 0.613 0.667 0.500 CA 1.073 7 residues pruned to eliminate duplicates Z: 17 10.496 1.665 0.784 0.383 0.875 0.625 CB 1.143 18 residues pruned to eliminate duplicates Z: 8 8.097 1.798 0.473 0.727 0.714 0.714 CA 1.319 8 residues pruned to eliminate duplicates Z: 10 19.758 2.169 0.706 0.894 0.889 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 38 21.735 2.074 0.553 0.475 0.919 0.595 CB 1.238 38 residues pruned to eliminate duplicates Z: 51 27.354 1.910 0.843 0.458 0.880 0.600 CB 1.304 51 residues pruned to eliminate duplicates Z: 8 9.928 1.831 1.030 0.764 0.714 0.571 CA 1.118 8 residues pruned to eliminate duplicates Z: 15 15.259 1.969 0.618 0.656 0.857 0.571 CA 1.291 15 residues pruned to eliminate duplicates Z: 15 11.576 1.756 0.652 0.482 1.000 0.643 CB 1.085 15 residues pruned to eliminate duplicates Z: 54 42.165 2.011 0.844 0.719 0.962 0.698 CB 1.332 52 residues pruned to eliminate duplicates Z: 33 19.482 1.957 0.857 0.320 0.844 0.469 CB 1.369 60 residues pruned to eliminate duplicates Z: 7 5.774 1.627 0.367 0.717 0.833 0.833 CA 1.045 Z: 9 9.054 1.718 0.341 0.589 1.000 0.625 CB 1.275 Z: 17 29.503 2.120 0.950 0.928 1.000 0.688 CA 1.250 17 residues pruned to eliminate duplicates Z: 40 29.083 2.048 0.719 0.533 0.974 0.641 CB 1.314 41 residues pruned to eliminate duplicates Z: 8 4.315 1.608 0.346 0.337 0.714 0.429 CB 1.261 8 residues pruned to eliminate duplicates Z: 11 8.111 1.753 0.275 0.543 0.900 0.500 N 1.223 Z: 20 12.917 1.745 0.789 0.455 0.842 0.684 CB 1.180 20 residues pruned to eliminate duplicates Z: 14 7.791 1.606 0.477 0.457 0.769 0.538 CA 1.237 14 residues pruned to eliminate duplicates Z: 42 47.145 2.124 0.923 0.760 0.976 0.732 CA 1.467 42 residues pruned to eliminate duplicates Z: 15 31.718 2.076 1.176 0.936 1.000 1.000 CB 1.307 15 residues pruned to eliminate duplicates Z: 11 12.535 1.735 0.550 0.840 1.000 0.900 CA 1.099 11 residues pruned to eliminate duplicates Z: 6 3.197 1.413 0.265 0.401 0.800 0.400 CA 1.111 Z: 6 5.562 1.580 0.140 0.585 1.000 0.800 CB 1.272 Z: 24 12.898 1.786 1.076 0.320 0.739 0.609 CB 1.197 12 residues pruned to eliminate duplicates Z: 19 38.519 2.131 1.239 0.948 0.944 0.500 CA 1.391 19 residues pruned to eliminate duplicates Z: 12 17.369 2.051 0.464 0.816 1.000 0.455 CA 1.325 12 residues pruned to eliminate duplicates Z: 29 22.519 1.853 0.614 0.684 0.857 0.571 CA 1.402 29 residues pruned to eliminate duplicates Z: 47 31.087 1.879 0.919 0.509 0.913 0.609 CB 1.379 44 residues pruned to eliminate duplicates Z: 12 23.652 2.048 0.795 0.894 1.000 0.636 CB 1.392 12 residues pruned to eliminate duplicates Z: 14 10.412 1.840 0.719 0.392 0.846 0.538 CA 1.209 14 residues pruned to eliminate duplicates Z: 8 13.331 1.943 0.797 0.868 0.857 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 17 13.079 1.908 0.854 0.497 0.812 0.562 CB 1.141 17 residues pruned to eliminate duplicates Z: 21 13.073 1.778 0.527 0.507 0.900 0.600 CB 1.188 21 residues pruned to eliminate duplicates Z: 17 17.868 1.927 0.640 0.589 1.000 0.750 CB 1.297 Z: 9 11.059 1.840 0.518 0.809 1.000 0.750 CA 1.069 9 residues pruned to eliminate duplicates Z: 11 17.244 1.898 0.793 0.590 1.000 0.600 CA 1.470 11 residues pruned to eliminate duplicates Z: 16 13.633 1.913 0.677 0.473 0.867 0.600 CB 1.301 16 residues pruned to eliminate duplicates Z: 9 5.256 1.656 0.670 0.412 0.750 0.750 CB 0.982 9 residues pruned to eliminate duplicates Z: 8 11.155 1.852 0.333 0.726 1.000 0.714 CA 1.392 7 residues pruned to eliminate duplicates Z: 9 9.355 1.871 0.579 0.796 0.875 0.500 CB 0.987 9 residues pruned to eliminate duplicates Z: 20 11.629 1.774 0.535 0.527 0.947 0.737 CB 1.007 20 residues pruned to eliminate duplicates Z: 11 8.513 1.825 0.067 0.850 0.900 0.400 CB 1.138 11 residues pruned to eliminate duplicates Z: 20 22.256 1.922 1.152 0.686 0.947 0.789 CB 1.098 20 residues pruned to eliminate duplicates Z: 9 12.231 1.758 0.474 0.747 1.000 0.625 CB 1.339 9 residues pruned to eliminate duplicates Z: 9 3.866 1.486 0.277 0.390 0.875 0.375 CB 0.924 Z: 15 21.959 1.964 0.801 0.674 1.000 0.786 CA 1.413 15 residues pruned to eliminate duplicates Z: 11 12.857 1.598 0.810 0.861 1.000 1.000 CA 1.033 11 residues pruned to eliminate duplicates Z: 12 16.009 1.995 0.329 0.869 1.000 0.636 CA 1.330 12 residues pruned to eliminate duplicates Z: 10 8.566 1.762 0.486 0.446 1.000 0.667 CA 1.153 10 residues pruned to eliminate duplicates Z: 7 9.623 1.650 0.690 0.647 1.000 0.167 CA 1.228 Z: 25 13.360 1.698 0.563 0.503 0.875 0.583 CB 1.170 25 residues pruned to eliminate duplicates Z: 7 11.926 1.903 0.548 0.901 1.000 0.833 CA 1.180 7 residues pruned to eliminate duplicates Z: 11 13.886 1.649 0.841 0.879 1.000 0.800 CA 1.049 11 residues pruned to eliminate duplicates Z: 6 3.696 1.478 0.673 0.475 0.800 0.400 CA 0.857 6 residues pruned to eliminate duplicates Z: 17 9.516 1.744 0.434 0.425 0.875 0.500 CB 1.175 17 residues pruned to eliminate duplicates Z: 40 52.808 2.120 0.999 0.841 1.000 0.769 CB 1.488 58 residues pruned to eliminate duplicates Z: 8 13.326 1.865 0.653 0.823 1.000 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 16 20.288 1.877 1.198 0.547 0.867 0.600 CB 1.399 16 residues pruned to eliminate duplicates Z: 9 5.883 1.649 0.295 0.481 0.750 0.500 C 1.324 Z: 8 12.745 1.868 0.462 0.805 1.000 0.714 CB 1.351 8 residues pruned to eliminate duplicates Z: 7 7.175 1.702 1.773 0.561 1.000 1.000 CB 0.585 7 residues pruned to eliminate duplicates Z: 9 10.597 1.580 0.975 0.857 0.875 0.875 CB 1.011 9 residues pruned to eliminate duplicates Z: 20 11.999 1.549 0.909 0.369 0.842 0.474 N 1.272 20 residues pruned to eliminate duplicates Z: 63 26.966 1.799 0.679 0.475 0.903 0.548 CB 1.288 57 residues pruned to eliminate duplicates Z: 39 50.236 2.086 1.145 0.817 0.974 0.605 CA 1.420 39 residues pruned to eliminate duplicates Z: 25 25.928 2.175 0.909 0.472 0.958 0.542 CB 1.367 26 residues pruned to eliminate duplicates Z: 7 20.041 1.997 1.313 0.889 1.000 0.833 CB 1.275 7 residues pruned to eliminate duplicates Z: 7 3.541 1.424 -0.091 0.463 1.000 0.667 CB 1.160 7 residues pruned to eliminate duplicates Z: 12 9.952 1.807 0.663 0.358 0.909 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 30 24.742 1.889 0.928 0.677 0.931 0.552 CB 1.152 17 residues pruned to eliminate duplicates Z: 12 8.387 1.611 0.806 0.431 0.909 0.727 CA 1.027 7 residues pruned to eliminate duplicates Z: 28 15.137 1.758 0.513 0.520 0.852 0.481 CB 1.260 28 residues pruned to eliminate duplicates Z: 11 16.398 1.932 0.391 0.901 1.000 0.800 CA 1.377 11 residues pruned to eliminate duplicates Z: 24 15.481 1.956 0.705 0.422 0.826 0.522 CA 1.272 24 residues pruned to eliminate duplicates Z: 11 11.520 1.608 0.711 0.866 1.000 0.900 CA 0.969 11 residues pruned to eliminate duplicates Z: 15 15.751 1.910 0.618 0.564 0.929 0.571 CB 1.378 15 residues pruned to eliminate duplicates Z: 34 18.323 1.776 0.732 0.453 0.879 0.515 CB 1.238 49 residues pruned to eliminate duplicates Z: 45 26.429 1.855 0.768 0.506 0.909 0.614 CB 1.328 52 residues pruned to eliminate duplicates Z: 28 24.259 1.966 1.004 0.554 0.815 0.593 CB 1.380 28 residues pruned to eliminate duplicates Z: 7 2.150 1.539 -0.179 0.592 0.833 0.667 CB 0.763 Z: 16 15.607 1.759 0.807 0.538 1.000 0.600 CB 1.221 16 residues pruned to eliminate duplicates Z: 11 5.339 1.482 0.281 0.327 0.900 0.600 N 1.195 Z: 11 4.136 1.670 0.243 0.336 0.800 0.400 CB 0.942 11 residues pruned to eliminate duplicates Z: 9 10.408 1.546 0.460 0.865 1.000 0.875 CA 1.194 9 residues pruned to eliminate duplicates Z: 17 18.856 1.943 0.891 0.641 0.812 0.375 CB 1.385 14 residues pruned to eliminate duplicates Z: 10 16.955 1.965 0.798 0.577 0.889 0.778 CA 1.672 10 residues pruned to eliminate duplicates Z: 17 9.511 1.628 0.391 0.489 0.812 0.562 C 1.307 26 residues pruned to eliminate duplicates Z: 28 35.463 2.089 0.880 0.721 0.963 0.741 CA 1.478 28 residues pruned to eliminate duplicates Z: 7 2.635 1.514 0.234 0.381 0.667 0.500 CA 0.981 Z: 17 8.843 1.633 0.506 0.414 0.875 0.562 CA 1.124 17 residues pruned to eliminate duplicates Z: 8 10.947 1.690 0.897 0.619 1.000 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 6 6.261 1.878 0.358 0.569 0.800 0.600 CB 1.284 6 residues pruned to eliminate duplicates Z: 13 5.384 1.585 0.247 0.559 0.917 0.667 CB 0.810 Z: 10 11.064 1.740 0.632 0.623 1.000 0.778 CA 1.157 10 residues pruned to eliminate duplicates Z: 21 11.181 1.782 0.631 0.409 0.900 0.750 CB 1.051 17 residues pruned to eliminate duplicates Z: 23 13.878 1.745 0.717 0.461 0.909 0.545 CB 1.130 22 residues pruned to eliminate duplicates Z: 41 39.960 2.024 0.981 0.747 0.900 0.700 CB 1.404 41 residues pruned to eliminate duplicates Z: 17 31.212 2.031 1.050 0.916 1.000 0.688 CA 1.324 17 residues pruned to eliminate duplicates Z: 23 19.465 1.819 0.974 0.486 0.864 0.455 CB 1.358 23 residues pruned to eliminate duplicates Z: 15 30.315 2.066 1.270 0.917 1.000 0.714 CB 1.219 15 residues pruned to eliminate duplicates Z: 9 11.913 1.656 0.802 0.755 1.000 0.750 CA 1.124 9 residues pruned to eliminate duplicates Z: 11 15.214 1.895 0.749 0.842 0.900 0.300 CA 1.202 11 residues pruned to eliminate duplicates Z: 9 13.317 1.771 0.451 0.802 1.000 1.000 CB 1.408 9 residues pruned to eliminate duplicates Z: 19 18.662 1.925 0.668 0.605 1.000 0.611 CA 1.240 19 residues pruned to eliminate duplicates Z: 8 5.893 1.572 0.412 0.567 0.857 0.714 CA 1.097 8 residues pruned to eliminate duplicates Z: 6 2.200 1.312 0.051 0.432 1.000 0.400 CB 0.765 Z: 16 28.050 2.044 0.912 0.933 1.000 1.000 CB 1.293 16 residues pruned to eliminate duplicates Z: 40 21.369 1.869 0.852 0.444 0.846 0.410 CB 1.238 104 residues pruned to eliminate duplicates Z: 8 2.758 1.723 0.477 0.131 0.714 0.714 CB 0.909 8 residues pruned to eliminate duplicates 6 0.945 1.166 0.425 0.482 0.800 0.600 C 0.324 ? Z: 22 13.360 1.737 0.517 0.515 0.905 0.524 CB 1.205 Z: 57 39.677 1.988 0.833 0.693 0.893 0.679 CB 1.366 65 residues pruned to eliminate duplicates Z: 21 18.117 1.956 0.878 0.559 0.800 0.500 CB 1.302 21 residues pruned to eliminate duplicates Z: 11 11.371 1.605 0.544 0.714 1.000 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 9 7.508 1.767 0.768 0.294 0.875 0.500 CB 1.223 9 residues pruned to eliminate duplicates Z: 11 19.938 2.066 0.742 0.877 1.000 0.700 CB 1.273 11 residues pruned to eliminate duplicates 216 residues left after pruning, divided into chains as follows: A: 7 B: 125 C: 17 D: 67 CC for partial structure against native data = 36.52 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.383, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.449, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.536, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.547, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1808 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 27.869 2.159 0.859 0.905 0.938 0.750 CB 1.318 B: 25 18.509 1.913 0.598 0.528 0.833 0.625 CB 1.443 C: 19 39.282 2.187 1.036 0.914 1.000 0.556 CA 1.471 D: 15 32.410 2.135 0.938 0.881 1.000 0.857 CA 1.516 17 residues pruned to eliminate duplicates E: 16 32.212 2.186 0.888 0.907 1.000 0.533 CB 1.432 14 residues pruned to eliminate duplicates F: 36 20.051 1.860 0.707 0.464 0.886 0.457 CB 1.250 G: 7 13.411 2.055 0.323 0.710 1.000 0.167 CB 1.664 H: 18 37.896 2.230 0.855 0.934 1.000 0.647 CA 1.550 18 residues pruned to eliminate duplicates I: 13 12.367 2.079 0.704 0.421 0.750 0.750 CA 1.460 J: 11 13.367 2.150 0.312 0.671 0.900 0.400 CA 1.422 K: 20 37.615 2.181 0.942 0.927 1.000 0.842 CA 1.428 20 residues pruned to eliminate duplicates L: 31 27.680 2.023 0.689 0.591 0.900 0.600 CB 1.507 25 residues pruned to eliminate duplicates M: 11 13.865 2.150 0.344 0.614 1.000 0.500 CA 1.361 11 residues pruned to eliminate duplicates N: 16 16.336 2.050 0.664 0.355 0.867 0.533 CB 1.669 12 residues pruned to eliminate duplicates O: 26 23.624 1.992 1.024 0.546 0.840 0.560 CA 1.334 28 residues pruned to eliminate duplicates P: 14 12.943 1.860 0.503 0.490 0.923 0.769 CB 1.405 16 residues pruned to eliminate duplicates Q: 20 32.913 2.120 0.778 0.915 1.000 0.895 CA 1.415 20 residues pruned to eliminate duplicates R: 11 24.913 2.083 1.071 0.905 1.000 0.600 CB 1.300 20 residues pruned to eliminate duplicates S: 13 17.331 2.065 0.868 0.507 0.833 0.750 CB 1.546 13 residues pruned to eliminate duplicates T: 12 8.583 1.979 0.753 0.399 0.636 0.636 CB 1.304 12 residues pruned to eliminate duplicates U: 16 25.182 2.190 0.514 0.920 1.000 0.867 CB 1.381 16 residues pruned to eliminate duplicates V: 46 30.089 2.029 0.653 0.516 0.956 0.689 CB 1.377 37 residues pruned to eliminate duplicates W: 7 8.582 1.856 0.139 0.835 0.833 0.333 CB 1.490 7 residues pruned to eliminate duplicates X: 8 10.389 1.859 0.808 0.335 0.857 0.714 CB 1.633 8 residues pruned to eliminate duplicates Y: 23 19.438 2.078 0.582 0.418 0.909 0.500 CA 1.510 23 residues pruned to eliminate duplicates Z: 19 36.391 2.152 1.019 0.922 0.944 0.556 CA 1.471 19 residues pruned to eliminate duplicates Z: 14 17.170 1.877 0.681 0.870 1.000 0.923 CA 1.102 14 residues pruned to eliminate duplicates Z: 20 27.108 2.073 0.632 0.837 0.947 0.842 CA 1.450 20 residues pruned to eliminate duplicates Z: 19 37.506 2.152 1.196 0.895 0.944 0.611 CA 1.420 19 residues pruned to eliminate duplicates Z: 16 14.396 1.874 0.801 0.429 0.867 0.667 CB 1.367 16 residues pruned to eliminate duplicates Z: 20 36.246 2.134 1.011 0.928 0.947 0.737 CA 1.432 20 residues pruned to eliminate duplicates Z: 62 32.790 2.018 0.629 0.523 0.902 0.574 CB 1.385 55 residues pruned to eliminate duplicates Z: 13 13.291 1.773 0.507 0.648 0.917 0.417 CA 1.364 13 residues pruned to eliminate duplicates Z: 20 42.263 2.186 1.134 0.910 0.947 0.632 CA 1.557 20 residues pruned to eliminate duplicates Z: 10 13.181 1.997 0.994 0.525 0.889 0.667 CA 1.210 10 residues pruned to eliminate duplicates Z: 9 10.200 1.910 0.292 0.769 0.875 0.500 CB 1.317 7 residues pruned to eliminate duplicates Z: 35 26.091 2.067 0.756 0.441 0.882 0.647 CA 1.483 35 residues pruned to eliminate duplicates Z: 7 9.005 2.127 0.603 0.561 0.833 0.833 CB 1.218 7 residues pruned to eliminate duplicates Z: 12 19.089 2.022 0.846 0.835 1.000 0.727 CA 1.155 12 residues pruned to eliminate duplicates Z: 14 18.113 1.907 0.717 0.853 0.923 0.692 CA 1.229 14 residues pruned to eliminate duplicates Z: 50 33.818 2.076 0.853 0.513 0.898 0.531 CB 1.381 50 residues pruned to eliminate duplicates Z: 20 38.202 2.140 1.088 0.898 1.000 0.632 CA 1.403 20 residues pruned to eliminate duplicates Z: 18 32.817 2.157 0.915 0.926 0.941 0.941 CA 1.435 18 residues pruned to eliminate duplicates Z: 11 7.002 1.660 0.259 0.700 0.800 0.600 CB 1.103 11 residues pruned to eliminate duplicates Z: 9 15.411 2.099 0.334 0.745 1.000 0.750 CB 1.563 9 residues pruned to eliminate duplicates Z: 13 20.714 1.958 0.970 0.883 1.000 0.917 CA 1.121 13 residues pruned to eliminate duplicates Z: 14 13.471 1.785 0.583 0.812 0.923 0.769 CB 1.092 14 residues pruned to eliminate duplicates Z: 11 24.784 2.088 0.915 0.906 1.000 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 15 12.204 1.805 0.654 0.501 0.786 0.714 CB 1.388 15 residues pruned to eliminate duplicates Z: 17 45.815 2.236 1.351 0.922 1.000 0.812 CA 1.532 18 residues pruned to eliminate duplicates Z: 18 23.242 1.925 0.805 0.584 1.000 0.588 CB 1.496 Z: 10 14.403 1.969 0.346 0.837 0.889 0.556 CA 1.524 10 residues pruned to eliminate duplicates Z: 19 24.598 1.909 0.893 0.748 0.944 0.778 CB 1.361 19 residues pruned to eliminate duplicates Z: 11 15.357 1.862 0.510 0.860 1.000 0.800 CA 1.270 Z: 11 23.345 2.061 1.058 0.893 1.000 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 14.067 1.832 0.568 0.854 1.000 0.667 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 19.450 2.092 0.577 0.900 1.000 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 21 26.023 2.069 0.592 0.872 1.000 0.850 CA 1.287 21 residues pruned to eliminate duplicates Z: 11 10.586 1.839 0.354 0.628 0.900 0.700 CA 1.324 11 residues pruned to eliminate duplicates Z: 19 37.030 2.228 1.019 0.931 0.889 0.556 CA 1.525 19 residues pruned to eliminate duplicates Z: 9 9.526 1.839 0.436 0.823 0.875 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 7 11.792 1.908 0.369 0.747 1.000 0.667 CB 1.478 7 residues pruned to eliminate duplicates Z: 14 18.608 1.858 0.744 0.863 1.000 0.846 CA 1.169 14 residues pruned to eliminate duplicates Z: 17 14.851 1.761 0.752 0.513 1.000 0.625 CA 1.188 Z: 14 8.658 1.620 0.679 0.736 0.769 0.462 CA 0.928 14 residues pruned to eliminate duplicates Z: 19 28.275 2.063 0.685 0.863 1.000 0.778 CA 1.407 19 residues pruned to eliminate duplicates Z: 9 10.486 1.917 0.418 0.626 1.000 0.500 CA 1.212 9 residues pruned to eliminate duplicates Z: 9 16.123 1.973 0.684 0.890 1.000 0.750 CA 1.234 9 residues pruned to eliminate duplicates Z: 6 5.128 1.652 0.621 0.456 0.800 0.600 CB 1.120 Z: 23 20.714 2.026 0.627 0.535 0.909 0.591 CA 1.424 23 residues pruned to eliminate duplicates Z: 11 23.038 2.044 0.794 0.895 1.000 0.700 CB 1.424 11 residues pruned to eliminate duplicates Z: 6 8.387 1.658 0.368 0.775 1.000 0.600 C 1.297 5 residues pruned to eliminate duplicates Z: 7 12.019 1.967 0.542 0.875 1.000 0.833 CA 1.176 7 residues pruned to eliminate duplicates Z: 10 12.689 1.974 0.427 0.838 0.889 0.889 CA 1.262 10 residues pruned to eliminate duplicates Z: 24 16.660 1.979 0.515 0.522 0.826 0.652 CB 1.372 18 residues pruned to eliminate duplicates Z: 16 10.445 1.816 0.334 0.412 0.933 0.600 CA 1.308 16 residues pruned to eliminate duplicates Z: 9 13.133 2.006 0.231 0.799 1.000 0.750 CB 1.447 9 residues pruned to eliminate duplicates Z: 13 25.450 1.951 0.900 0.897 1.000 0.833 CB 1.418 13 residues pruned to eliminate duplicates Z: 13 11.124 1.942 0.676 0.460 0.833 0.750 CA 1.233 13 residues pruned to eliminate duplicates Z: 6 8.190 2.050 0.385 0.786 1.000 0.600 CA 1.003 6 residues pruned to eliminate duplicates Z: 15 16.645 1.906 0.559 0.765 0.929 0.714 CB 1.275 15 residues pruned to eliminate duplicates Z: 49 25.181 1.942 0.660 0.470 0.854 0.583 CB 1.361 58 residues pruned to eliminate duplicates Z: 8 11.778 1.931 0.220 0.781 1.000 0.857 CA 1.474 8 residues pruned to eliminate duplicates Z: 10 10.753 1.766 0.443 0.875 0.889 0.556 CA 1.150 10 residues pruned to eliminate duplicates Z: 11 14.656 1.898 0.863 0.577 0.900 0.700 CA 1.351 11 residues pruned to eliminate duplicates Z: 12 7.822 1.816 -0.020 0.737 0.909 0.455 CB 1.178 12 residues pruned to eliminate duplicates Z: 53 48.013 2.101 0.914 0.735 0.942 0.692 CB 1.422 37 residues pruned to eliminate duplicates Z: 10 13.454 1.768 0.676 0.856 0.889 0.444 CB 1.255 10 residues pruned to eliminate duplicates Z: 14 21.032 1.900 0.776 0.889 1.000 0.769 CA 1.245 14 residues pruned to eliminate duplicates Z: 11 11.833 1.874 0.352 0.637 0.900 0.400 CB 1.443 9 residues pruned to eliminate duplicates Z: 13 13.791 1.645 0.458 0.881 1.000 0.750 CA 1.201 13 residues pruned to eliminate duplicates Z: 9 11.280 1.761 0.753 0.758 1.000 0.750 CA 1.027 9 residues pruned to eliminate duplicates Z: 15 17.352 1.975 0.979 0.815 0.857 0.429 CB 1.053 15 residues pruned to eliminate duplicates Z: 19 38.110 2.212 0.929 0.904 0.944 0.778 CA 1.588 19 residues pruned to eliminate duplicates Z: 41 20.503 1.799 0.657 0.466 0.925 0.675 CB 1.217 24 residues pruned to eliminate duplicates Z: 40 45.638 2.197 0.802 0.801 0.974 0.718 CA 1.457 40 residues pruned to eliminate duplicates Z: 15 12.672 1.908 0.490 0.505 0.929 0.571 CB 1.276 15 residues pruned to eliminate duplicates Z: 16 8.069 1.694 0.552 0.356 0.800 0.467 CB 1.157 16 residues pruned to eliminate duplicates Z: 31 17.072 1.799 0.582 0.531 0.833 0.533 CB 1.274 31 residues pruned to eliminate duplicates Z: 6 4.652 1.670 0.381 0.601 0.800 0.400 CB 1.025 6 residues pruned to eliminate duplicates Z: 30 24.926 2.024 0.700 0.567 0.862 0.483 CB 1.462 30 residues pruned to eliminate duplicates Z: 12 8.975 1.753 0.443 0.547 0.818 0.636 CB 1.249 14 residues pruned to eliminate duplicates Z: 7 7.245 1.764 0.412 0.637 0.833 0.667 CA 1.254 Z: 13 15.167 1.639 0.723 0.885 1.000 0.500 CA 1.119 13 residues pruned to eliminate duplicates Z: 7 9.491 1.806 0.475 0.748 0.833 0.500 CB 1.399 7 residues pruned to eliminate duplicates Z: 10 6.813 1.714 0.382 0.433 0.889 0.444 CA 1.155 10 residues pruned to eliminate duplicates Z: 25 18.158 1.825 0.719 0.477 0.875 0.583 CB 1.383 25 residues pruned to eliminate duplicates Z: 30 15.892 1.765 0.596 0.449 0.897 0.655 CB 1.232 30 residues pruned to eliminate duplicates Z: 14 9.560 1.843 0.788 0.291 0.923 0.538 CB 1.102 14 residues pruned to eliminate duplicates Z: 18 11.497 1.737 0.378 0.478 0.941 0.471 CB 1.266 18 residues pruned to eliminate duplicates Z: 38 24.864 1.948 0.698 0.453 0.892 0.568 CA 1.454 38 residues pruned to eliminate duplicates Z: 31 16.884 1.944 0.493 0.398 0.800 0.533 CA 1.479 32 residues pruned to eliminate duplicates Z: 12 10.178 1.664 0.390 0.882 0.909 0.727 CA 1.056 12 residues pruned to eliminate duplicates Z: 19 41.326 2.196 1.196 0.945 0.944 0.389 CA 1.479 19 residues pruned to eliminate duplicates Z: 16 42.006 2.278 1.229 0.950 0.933 0.600 CA 1.578 16 residues pruned to eliminate duplicates Z: 10 9.134 1.725 0.424 0.662 0.889 0.444 CB 1.200 10 residues pruned to eliminate duplicates Z: 17 17.459 1.946 0.577 0.636 0.875 0.500 CA 1.431 17 residues pruned to eliminate duplicates Z: 36 20.871 1.925 0.570 0.481 0.857 0.543 CA 1.389 36 residues pruned to eliminate duplicates Z: 16 13.001 1.731 0.609 0.618 1.000 0.600 CB 1.078 14 residues pruned to eliminate duplicates Z: 57 49.783 2.109 0.879 0.732 0.946 0.696 CB 1.440 59 residues pruned to eliminate duplicates Z: 23 19.322 1.829 0.693 0.606 1.000 0.773 CA 1.203 23 residues pruned to eliminate duplicates Z: 14 15.917 2.082 0.823 0.453 0.846 0.692 CB 1.443 13 residues pruned to eliminate duplicates Z: 35 23.621 1.987 0.539 0.520 0.971 0.588 CA 1.338 36 residues pruned to eliminate duplicates Z: 12 21.477 1.969 0.839 0.897 1.000 0.727 CA 1.280 12 residues pruned to eliminate duplicates Z: 12 19.884 1.939 0.937 0.557 0.909 0.636 CA 1.662 12 residues pruned to eliminate duplicates Z: 15 35.379 2.160 1.270 0.932 1.000 0.929 CB 1.347 15 residues pruned to eliminate duplicates Z: 31 20.222 1.943 0.438 0.617 0.900 0.733 CB 1.314 31 residues pruned to eliminate duplicates Z: 11 22.693 2.059 1.028 0.901 1.000 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 10 8.320 1.820 0.270 0.674 0.889 0.556 CA 1.149 10 residues pruned to eliminate duplicates Z: 22 15.134 1.815 0.482 0.553 0.857 0.381 CA 1.360 22 residues pruned to eliminate duplicates Z: 13 11.082 1.831 0.707 0.435 0.833 0.833 CB 1.313 13 residues pruned to eliminate duplicates Z: 19 37.689 2.172 0.942 0.944 0.944 0.667 CA 1.545 19 residues pruned to eliminate duplicates Z: 8 11.398 1.932 0.260 0.729 1.000 0.857 CA 1.439 8 residues pruned to eliminate duplicates Z: 46 25.667 1.928 0.634 0.552 0.822 0.644 CB 1.405 46 residues pruned to eliminate duplicates Z: 11 17.805 2.052 0.836 0.903 0.900 0.900 CB 1.183 11 residues pruned to eliminate duplicates Z: 13 12.754 1.725 0.768 0.560 0.833 0.500 N 1.367 13 residues pruned to eliminate duplicates Z: 18 15.839 1.936 0.523 0.570 0.882 0.706 CB 1.380 18 residues pruned to eliminate duplicates Z: 19 28.166 2.209 0.536 0.934 1.000 0.944 CA 1.365 19 residues pruned to eliminate duplicates Z: 8 11.556 1.748 0.603 0.896 1.000 1.000 CA 1.117 8 residues pruned to eliminate duplicates Z: 8 5.430 1.703 0.864 0.592 0.714 0.714 CB 0.829 8 residues pruned to eliminate duplicates Z: 17 5.328 1.547 0.239 0.367 0.750 0.438 CA 1.069 17 residues pruned to eliminate duplicates Z: 19 30.125 2.079 0.993 0.800 0.944 0.778 CB 1.395 19 residues pruned to eliminate duplicates Z: 16 12.490 1.804 0.519 0.496 0.933 0.600 CB 1.265 16 residues pruned to eliminate duplicates Z: 9 7.085 1.660 0.351 0.473 1.000 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 11 28.455 2.152 1.116 0.920 1.000 1.000 CA 1.392 11 residues pruned to eliminate duplicates Z: 9 18.520 1.952 0.886 0.903 1.000 0.625 CA 1.268 9 residues pruned to eliminate duplicates Z: 18 22.747 1.963 0.760 0.615 1.000 0.647 CA 1.432 18 residues pruned to eliminate duplicates Z: 6 2.444 1.739 -0.226 0.572 0.800 0.600 CB 0.948 Z: 15 10.810 1.672 0.589 0.472 0.929 0.571 CB 1.205 14 residues pruned to eliminate duplicates Z: 9 10.585 1.994 0.465 0.518 0.875 0.750 CB 1.438 9 residues pruned to eliminate duplicates Z: 11 15.421 1.843 0.549 0.895 1.000 1.000 CA 1.225 11 residues pruned to eliminate duplicates Z: 14 9.194 1.542 0.579 0.770 0.923 0.385 CA 0.893 14 residues pruned to eliminate duplicates Z: 25 18.085 1.800 0.621 0.515 0.958 0.625 CB 1.301 27 residues pruned to eliminate duplicates Z: 6 5.339 1.532 0.204 0.611 1.000 0.800 CA 1.166 Z: 17 38.060 2.244 1.052 0.914 1.000 0.500 CA 1.462 17 residues pruned to eliminate duplicates Z: 22 16.563 1.842 0.537 0.607 0.952 0.667 CA 1.211 22 residues pruned to eliminate duplicates Z: 11 6.335 1.644 0.125 0.334 1.000 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 11 9.304 1.656 0.543 0.621 0.900 0.600 CB 1.142 11 residues pruned to eliminate duplicates Z: 13 12.792 2.023 0.818 0.396 0.667 0.667 CB 1.681 19 residues pruned to eliminate duplicates Z: 11 9.383 1.851 0.143 0.793 0.800 0.600 CA 1.356 11 residues pruned to eliminate duplicates Z: 8 7.399 1.681 0.982 0.564 0.714 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 10.624 1.849 0.731 0.816 1.000 0.875 CA 0.892 9 residues pruned to eliminate duplicates Z: 10 5.934 1.588 0.496 0.444 0.889 0.222 CA 0.992 Z: 10 3.975 1.219 0.569 0.367 0.889 0.556 O 0.899 Z: 28 16.599 1.890 0.690 0.523 0.778 0.630 CA 1.257 28 residues pruned to eliminate duplicates Z: 9 7.896 1.775 0.627 0.649 0.750 0.375 CA 1.122 9 residues pruned to eliminate duplicates Z: 15 14.081 1.972 0.621 0.563 0.857 0.714 CB 1.291 15 residues pruned to eliminate duplicates Z: 24 13.205 1.882 0.625 0.386 0.696 0.391 CA 1.460 24 residues pruned to eliminate duplicates Z: 47 46.627 2.119 0.830 0.743 0.957 0.739 CB 1.491 47 residues pruned to eliminate duplicates Z: 10 14.675 1.836 0.610 0.857 1.000 0.889 CB 1.220 10 residues pruned to eliminate duplicates Z: 14 11.802 1.843 0.281 0.659 1.000 0.462 CA 1.197 14 residues pruned to eliminate duplicates Z: 6 5.030 1.720 0.398 0.356 0.800 0.600 CB 1.367 6 residues pruned to eliminate duplicates Z: 13 11.488 1.668 0.706 0.627 0.917 0.833 CB 1.128 13 residues pruned to eliminate duplicates Z: 15 12.927 1.816 0.772 0.454 0.857 0.643 CB 1.314 15 residues pruned to eliminate duplicates Z: 9 10.142 1.653 0.686 0.634 0.875 0.750 CB 1.296 9 residues pruned to eliminate duplicates Z: 17 29.118 2.153 0.816 0.929 0.938 0.875 CA 1.389 17 residues pruned to eliminate duplicates Z: 8 14.111 1.741 1.001 0.566 1.000 0.571 CA 1.436 8 residues pruned to eliminate duplicates Z: 11 6.133 1.754 0.303 0.496 0.800 0.600 CB 1.065 11 residues pruned to eliminate duplicates Z: 19 15.148 1.843 0.831 0.480 0.889 0.611 CB 1.214 19 residues pruned to eliminate duplicates Z: 11 24.564 2.132 0.806 0.910 1.000 0.600 CB 1.431 11 residues pruned to eliminate duplicates Z: 42 23.032 1.968 0.706 0.445 0.878 0.463 CB 1.290 42 residues pruned to eliminate duplicates Z: 22 12.588 1.730 0.524 0.536 0.952 0.810 CB 1.056 22 residues pruned to eliminate duplicates Z: 6 4.730 1.772 -0.244 0.699 1.000 0.800 CB 1.317 Z: 10 18.176 1.934 0.703 0.896 1.000 0.667 CA 1.318 10 residues pruned to eliminate duplicates Z: 7 4.319 1.717 -0.313 0.528 1.000 0.500 CB 1.453 Z: 54 47.027 2.066 0.895 0.711 0.943 0.642 CA 1.444 57 residues pruned to eliminate duplicates Z: 13 4.098 1.546 0.163 0.393 0.833 0.333 CB 0.884 13 residues pruned to eliminate duplicates Z: 8 11.616 1.971 0.336 0.701 0.857 0.571 CB 1.620 8 residues pruned to eliminate duplicates Z: 9 7.960 1.503 0.848 0.507 0.875 0.750 C 1.150 9 residues pruned to eliminate duplicates Z: 7 4.188 1.605 0.392 0.540 0.667 0.500 CB 1.104 Z: 9 8.367 1.822 0.442 0.824 0.875 0.750 CA 0.972 9 residues pruned to eliminate duplicates Z: 20 11.926 1.811 0.697 0.495 0.737 0.632 CB 1.215 20 residues pruned to eliminate duplicates Z: 31 28.564 1.930 0.845 0.720 1.000 0.733 CB 1.200 31 residues pruned to eliminate duplicates Z: 11 8.734 1.922 0.526 0.440 0.900 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 23 19.985 1.843 0.757 0.610 0.955 0.727 CB 1.242 25 residues pruned to eliminate duplicates Z: 6 5.030 1.684 0.470 0.650 0.800 0.600 N 0.987 Z: 8 15.782 1.860 1.076 0.757 1.000 1.000 CA 1.229 8 residues pruned to eliminate duplicates Z: 11 14.805 1.820 0.597 0.895 1.000 0.800 CA 1.154 11 residues pruned to eliminate duplicates Z: 9 11.684 1.810 0.449 0.808 1.000 0.875 CA 1.205 9 residues pruned to eliminate duplicates Z: 32 15.903 1.890 0.567 0.438 0.871 0.484 CB 1.181 32 residues pruned to eliminate duplicates Z: 9 15.662 1.953 0.703 0.856 1.000 0.875 CA 1.228 9 residues pruned to eliminate duplicates Z: 22 8.441 1.627 0.304 0.531 0.762 0.429 CB 1.105 22 residues pruned to eliminate duplicates 7 1.117 1.353 0.174 0.347 0.500 0.500 CB 0.678 ? Z: 37 19.227 1.846 0.531 0.604 0.806 0.500 CB 1.276 37 residues pruned to eliminate duplicates Z: 11 13.229 2.159 0.512 0.488 0.900 0.800 CA 1.441 11 residues pruned to eliminate duplicates Z: 8 3.822 1.370 0.106 0.616 1.000 0.571 CB 0.854 Z: 15 31.315 2.068 1.223 0.930 0.857 0.357 CA 1.486 15 residues pruned to eliminate duplicates Z: 12 11.966 1.703 0.331 0.866 1.000 0.636 CA 1.165 12 residues pruned to eliminate duplicates Z: 16 32.908 2.139 1.008 0.927 1.000 0.867 CA 1.386 16 residues pruned to eliminate duplicates Z: 6 2.681 1.618 -0.069 0.478 0.800 0.600 CA 1.017 6 1.134 1.716 -0.035 0.459 0.600 0.600 CB 0.532 ? Z: 7 4.991 1.696 0.297 0.515 0.833 0.667 CA 1.095 Z: 31 17.538 1.955 0.605 0.350 0.833 0.600 CB 1.442 31 residues pruned to eliminate duplicates Z: 12 12.369 1.809 0.632 0.553 1.000 0.636 CA 1.200 15 residues pruned to eliminate duplicates Z: 6 5.395 1.484 0.330 0.824 1.000 0.800 CA 0.923 6 residues pruned to eliminate duplicates Z: 41 28.111 2.007 0.817 0.477 0.875 0.600 CB 1.426 41 residues pruned to eliminate duplicates Z: 37 33.317 2.150 0.616 0.754 0.917 0.778 CA 1.391 37 residues pruned to eliminate duplicates Z: 57 48.395 2.105 0.860 0.714 0.929 0.714 CB 1.465 52 residues pruned to eliminate duplicates Z: 6 3.963 1.770 -0.270 0.588 1.000 0.800 CB 1.261 Z: 12 15.637 1.965 0.660 0.821 1.000 0.909 CA 1.094 12 residues pruned to eliminate duplicates 6 0.869 1.323 0.068 0.416 0.600 0.400 N 0.500 ? Z: 15 9.420 1.967 0.464 0.293 0.786 0.500 CA 1.402 15 residues pruned to eliminate duplicates Z: 8 14.864 2.052 1.098 0.591 0.857 0.857 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 3.297 1.682 0.378 0.522 0.600 0.600 CA 1.037 Z: 14 10.614 1.701 0.293 0.723 0.923 0.462 CA 1.185 23 residues pruned to eliminate duplicates Z: 9 11.230 1.706 0.443 0.845 1.000 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 16 11.238 1.797 0.375 0.485 1.000 0.333 CA 1.193 16 residues pruned to eliminate duplicates Z: 14 14.130 2.008 0.752 0.434 0.846 0.538 CA 1.410 14 residues pruned to eliminate duplicates Z: 8 6.229 1.638 0.371 0.762 0.857 0.571 CB 0.969 Z: 15 14.654 1.901 0.450 0.803 0.857 0.714 CB 1.273 15 residues pruned to eliminate duplicates Z: 28 19.016 1.940 0.537 0.508 0.889 0.593 CB 1.370 28 residues pruned to eliminate duplicates 6 1.779 1.492 -0.084 0.300 0.600 0.600 N 1.213 ? Z: 8 3.347 1.509 0.352 0.524 0.857 0.571 CB 0.707 8 residues pruned to eliminate duplicates Z: 9 7.557 1.573 0.761 0.800 0.750 0.750 CB 0.989 9 residues pruned to eliminate duplicates Z: 13 9.204 1.855 0.574 0.342 0.833 0.667 CB 1.297 13 residues pruned to eliminate duplicates Z: 46 31.929 2.001 0.649 0.576 0.911 0.622 CB 1.472 53 residues pruned to eliminate duplicates Z: 16 29.387 2.152 0.764 0.933 1.000 0.800 CB 1.394 26 residues pruned to eliminate duplicates Z: 56 42.383 2.059 0.768 0.713 0.927 0.691 CB 1.395 56 residues pruned to eliminate duplicates 7 1.831 1.108 0.917 0.439 0.833 0.500 N 0.449 ? Z: 11 12.527 1.786 0.595 0.891 0.900 0.500 CA 1.110 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.468 1.734 0.539 0.100 0.800 0.600 CA 1.211 Z: 6 3.637 1.713 0.645 0.327 0.800 0.800 CA 0.872 6 residues pruned to eliminate duplicates Z: 12 12.965 2.116 0.826 0.394 0.818 0.727 CA 1.382 12 residues pruned to eliminate duplicates Z: 11 16.340 2.226 0.935 0.402 0.900 0.600 CA 1.478 11 residues pruned to eliminate duplicates Z: 13 15.487 2.059 0.846 0.427 0.833 0.667 CA 1.524 13 residues pruned to eliminate duplicates Z: 12 15.308 2.177 0.811 0.433 0.909 0.727 CA 1.379 12 residues pruned to eliminate duplicates Z: 13 12.298 2.029 0.591 0.398 0.833 0.583 CA 1.469 13 residues pruned to eliminate duplicates Z: 44 28.944 2.038 0.656 0.517 0.907 0.558 CB 1.417 44 residues pruned to eliminate duplicates Z: 35 25.659 2.093 0.752 0.490 0.853 0.618 CA 1.422 35 residues pruned to eliminate duplicates Z: 25 23.152 2.097 0.804 0.550 0.833 0.625 CA 1.428 25 residues pruned to eliminate duplicates Z: 13 19.267 2.007 1.020 0.807 0.833 0.667 CA 1.260 13 residues pruned to eliminate duplicates Z: 11 24.825 2.150 1.086 0.921 1.000 0.800 CA 1.231 11 residues pruned to eliminate duplicates Z: 18 18.959 1.922 0.691 0.718 0.941 0.706 CA 1.234 18 residues pruned to eliminate duplicates Z: 29 22.311 2.054 0.814 0.492 0.893 0.714 CA 1.277 29 residues pruned to eliminate duplicates Z: 13 23.360 2.061 0.958 0.834 0.917 0.750 CA 1.366 13 residues pruned to eliminate duplicates Z: 13 20.695 2.037 0.963 0.820 0.833 0.750 CA 1.359 13 residues pruned to eliminate duplicates Z: 25 23.112 2.119 0.814 0.560 0.792 0.667 CA 1.463 25 residues pruned to eliminate duplicates Z: 26 23.111 2.033 0.782 0.540 0.880 0.760 CB 1.394 26 residues pruned to eliminate duplicates Z: 16 18.240 2.073 0.820 0.675 0.867 0.600 CA 1.225 16 residues pruned to eliminate duplicates Z: 30 29.506 2.048 0.788 0.666 0.862 0.690 CA 1.489 30 residues pruned to eliminate duplicates Z: 23 25.240 2.118 0.821 0.599 0.909 0.545 CA 1.397 23 residues pruned to eliminate duplicates Z: 12 22.321 2.126 0.840 0.833 0.909 0.545 CA 1.420 12 residues pruned to eliminate duplicates Z: 24 24.034 2.048 0.733 0.527 0.913 0.478 CA 1.507 24 residues pruned to eliminate duplicates Z: 28 16.404 1.800 0.668 0.455 0.852 0.407 CA 1.292 28 residues pruned to eliminate duplicates Z: 11 12.492 1.970 0.758 0.492 0.900 0.700 CA 1.278 11 residues pruned to eliminate duplicates Z: 22 24.419 2.014 0.864 0.545 0.905 0.619 CB 1.502 22 residues pruned to eliminate duplicates Z: 33 28.609 2.107 0.786 0.471 0.906 0.594 CA 1.527 33 residues pruned to eliminate duplicates Z: 31 30.291 2.044 0.704 0.600 0.933 0.633 CA 1.547 31 residues pruned to eliminate duplicates Z: 17 23.125 2.067 0.859 0.460 0.938 0.562 CA 1.672 17 residues pruned to eliminate duplicates Z: 20 15.668 2.023 0.530 0.525 0.789 0.368 CA 1.435 20 residues pruned to eliminate duplicates Z: 31 25.068 2.008 0.679 0.564 0.867 0.500 CB 1.472 31 residues pruned to eliminate duplicates Z: 31 29.001 2.014 0.738 0.620 0.900 0.500 CB 1.500 31 residues pruned to eliminate duplicates Z: 27 17.624 1.831 0.633 0.478 0.885 0.577 CB 1.336 27 residues pruned to eliminate duplicates Z: 23 19.421 1.913 0.779 0.523 0.864 0.591 CB 1.378 23 residues pruned to eliminate duplicates Z: 20 18.304 2.029 0.745 0.556 0.789 0.474 CA 1.422 20 residues pruned to eliminate duplicates Z: 32 23.437 1.997 0.625 0.610 0.774 0.516 CA 1.509 32 residues pruned to eliminate duplicates Z: 22 18.688 1.947 0.762 0.482 0.857 0.333 CA 1.412 22 residues pruned to eliminate duplicates Z: 21 21.142 1.994 0.793 0.596 0.900 0.500 CA 1.341 21 residues pruned to eliminate duplicates Z: 20 19.059 1.991 0.558 0.627 0.895 0.579 CA 1.398 20 residues pruned to eliminate duplicates Z: 24 13.469 1.794 0.315 0.468 1.000 0.652 CA 1.230 24 residues pruned to eliminate duplicates Z: 17 8.849 1.777 0.363 0.370 0.875 0.562 CA 1.200 17 residues pruned to eliminate duplicates Z: 37 23.049 1.967 0.603 0.442 0.889 0.583 CB 1.455 37 residues pruned to eliminate duplicates Z: 20 10.716 1.848 0.319 0.376 0.895 0.368 CA 1.287 20 residues pruned to eliminate duplicates Z: 16 10.983 1.793 0.317 0.470 1.000 0.667 CA 1.237 16 residues pruned to eliminate duplicates Z: 17 13.743 1.802 0.499 0.485 1.000 0.688 CA 1.292 17 residues pruned to eliminate duplicates Z: 17 12.864 1.847 0.498 0.452 1.000 0.625 CB 1.221 17 residues pruned to eliminate duplicates Z: 19 9.130 1.727 0.463 0.399 0.833 0.500 CB 1.136 19 residues pruned to eliminate duplicates Z: 17 7.055 1.490 0.324 0.395 0.875 0.375 CA 1.143 17 residues pruned to eliminate duplicates Z: 20 12.363 1.762 0.512 0.439 0.895 0.526 CB 1.266 20 residues pruned to eliminate duplicates Z: 16 11.794 1.873 0.366 0.460 0.933 0.533 CA 1.328 16 residues pruned to eliminate duplicates Z: 15 12.791 1.936 0.444 0.455 0.929 0.500 CA 1.379 15 residues pruned to eliminate duplicates Z: 9 5.177 1.625 0.581 0.446 0.750 0.625 CA 1.004 Z: 6 2.210 1.423 0.383 0.254 1.000 0.400 CA 0.666 6 residues pruned to eliminate duplicates Z: 9 7.303 1.895 0.662 0.335 0.750 0.375 CA 1.310 9 residues pruned to eliminate duplicates Z: 8 6.708 1.935 0.643 0.379 0.714 0.286 CA 1.270 8 residues pruned to eliminate duplicates Z: 25 18.766 2.045 0.634 0.375 0.833 0.458 CA 1.573 25 residues pruned to eliminate duplicates Z: 24 11.103 1.869 0.562 0.309 0.696 0.348 CB 1.410 24 residues pruned to eliminate duplicates Z: 44 26.609 2.040 0.666 0.461 0.860 0.558 CB 1.444 44 residues pruned to eliminate duplicates Z: 32 19.626 1.936 0.456 0.536 0.903 0.387 CB 1.337 32 residues pruned to eliminate duplicates Z: 24 15.987 2.024 0.482 0.404 0.826 0.522 CA 1.489 24 residues pruned to eliminate duplicates Z: 23 16.321 1.997 0.560 0.405 0.864 0.500 CB 1.428 23 residues pruned to eliminate duplicates Z: 33 23.896 1.910 0.756 0.564 0.875 0.500 CB 1.353 33 residues pruned to eliminate duplicates Z: 59 32.587 1.963 0.761 0.508 0.862 0.448 CB 1.425 59 residues pruned to eliminate duplicates Z: 32 21.992 2.014 0.606 0.494 0.871 0.484 CA 1.411 32 residues pruned to eliminate duplicates Z: 13 11.183 2.006 0.699 0.516 0.750 0.417 CA 1.242 13 residues pruned to eliminate duplicates Z: 17 14.486 1.966 0.535 0.362 1.000 0.500 CB 1.392 17 residues pruned to eliminate duplicates Z: 31 23.123 2.063 0.581 0.520 0.900 0.633 CA 1.411 31 residues pruned to eliminate duplicates Z: 7 6.700 1.945 0.090 0.299 1.000 0.667 CA 1.615 7 residues pruned to eliminate duplicates Z: 32 21.938 2.024 0.594 0.496 0.871 0.581 CA 1.408 32 residues pruned to eliminate duplicates Z: 27 15.904 1.957 0.470 0.425 0.885 0.538 CA 1.325 27 residues pruned to eliminate duplicates Z: 47 29.339 1.996 0.622 0.546 0.913 0.630 CB 1.399 47 residues pruned to eliminate duplicates Z: 27 22.427 2.055 0.616 0.554 0.846 0.577 CA 1.486 27 residues pruned to eliminate duplicates Z: 43 28.204 2.051 0.588 0.549 0.905 0.595 CA 1.408 43 residues pruned to eliminate duplicates Z: 38 19.023 1.938 0.439 0.509 0.892 0.595 CB 1.246 38 residues pruned to eliminate duplicates Z: 31 25.565 2.017 0.619 0.601 0.933 0.633 CA 1.391 31 residues pruned to eliminate duplicates Z: 42 24.782 1.986 0.555 0.532 0.927 0.634 CB 1.310 42 residues pruned to eliminate duplicates Z: 38 24.527 1.973 0.765 0.528 0.919 0.676 CB 1.226 38 residues pruned to eliminate duplicates Z: 46 30.282 2.012 0.675 0.555 0.911 0.533 CB 1.394 46 residues pruned to eliminate duplicates Z: 25 19.104 1.872 0.698 0.630 0.875 0.583 CB 1.241 25 residues pruned to eliminate duplicates Z: 44 27.302 2.045 0.471 0.574 0.907 0.628 CB 1.420 44 residues pruned to eliminate duplicates Z: 46 32.432 2.045 0.605 0.593 0.956 0.622 CB 1.410 46 residues pruned to eliminate duplicates Z: 36 24.450 2.019 0.636 0.603 0.886 0.543 CB 1.281 36 residues pruned to eliminate duplicates Z: 41 30.270 2.030 0.599 0.609 0.950 0.600 CB 1.400 41 residues pruned to eliminate duplicates Z: 36 25.929 1.971 0.698 0.582 0.914 0.543 CB 1.324 36 residues pruned to eliminate duplicates Z: 17 16.155 1.897 0.732 0.637 0.875 0.562 CB 1.235 17 residues pruned to eliminate duplicates Z: 41 34.857 2.102 0.790 0.597 0.925 0.600 CB 1.444 41 residues pruned to eliminate duplicates Z: 39 29.441 2.095 0.673 0.558 0.921 0.684 CA 1.397 39 residues pruned to eliminate duplicates Z: 40 26.126 1.991 0.751 0.576 0.872 0.564 CB 1.279 40 residues pruned to eliminate duplicates Z: 19 15.751 1.834 0.763 0.566 0.944 0.444 CB 1.141 19 residues pruned to eliminate duplicates Z: 38 29.262 2.030 0.743 0.606 0.946 0.676 CB 1.300 38 residues pruned to eliminate duplicates Z: 47 33.588 2.045 0.676 0.598 0.935 0.609 CB 1.408 47 residues pruned to eliminate duplicates Z: 9 15.685 2.105 0.900 0.830 0.875 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 59 30.428 2.027 0.654 0.530 0.810 0.534 CB 1.427 59 residues pruned to eliminate duplicates Z: 26 23.511 2.041 0.810 0.519 0.840 0.480 CB 1.487 26 residues pruned to eliminate duplicates Z: 29 17.975 1.994 0.789 0.515 0.786 0.536 CB 1.194 29 residues pruned to eliminate duplicates Z: 20 18.389 1.902 0.995 0.427 0.842 0.579 CB 1.425 20 residues pruned to eliminate duplicates Z: 12 16.748 2.043 0.750 0.529 0.909 0.727 CB 1.511 12 residues pruned to eliminate duplicates Z: 13 14.150 1.926 0.832 0.496 0.833 0.750 CB 1.394 13 residues pruned to eliminate duplicates Z: 11 17.491 2.115 0.646 0.548 1.000 0.700 CB 1.516 11 residues pruned to eliminate duplicates Z: 16 11.736 1.854 0.573 0.419 0.867 0.533 CB 1.305 16 residues pruned to eliminate duplicates Z: 12 15.801 2.078 0.762 0.523 0.818 0.636 CA 1.554 12 residues pruned to eliminate duplicates Z: 14 16.485 1.951 0.928 0.441 0.846 0.615 CB 1.527 14 residues pruned to eliminate duplicates Z: 21 21.629 1.927 0.983 0.463 0.900 0.600 CB 1.460 21 residues pruned to eliminate duplicates Z: 6 2.215 1.615 0.413 0.284 0.600 0.000 CB 0.923 6 residues pruned to eliminate duplicates Z: 20 19.822 1.831 0.969 0.486 0.842 0.632 CB 1.520 20 residues pruned to eliminate duplicates Z: 6 7.210 1.479 0.858 0.470 1.000 0.800 C 1.210 6 residues pruned to eliminate duplicates Z: 20 21.509 1.910 0.987 0.501 0.842 0.684 CB 1.542 20 residues pruned to eliminate duplicates Z: 19 21.169 1.937 0.738 0.577 0.944 0.500 CB 1.457 19 residues pruned to eliminate duplicates Z: 21 18.082 1.907 0.576 0.550 1.000 0.650 CB 1.281 21 residues pruned to eliminate duplicates Z: 17 20.771 2.005 0.588 0.676 1.000 0.688 CA 1.387 17 residues pruned to eliminate duplicates Z: 16 21.941 1.982 0.676 0.739 1.000 0.667 CA 1.377 16 residues pruned to eliminate duplicates Z: 23 18.708 1.979 0.654 0.566 0.818 0.455 CB 1.397 23 residues pruned to eliminate duplicates Z: 19 19.873 1.913 0.777 0.613 0.944 0.667 CB 1.310 19 residues pruned to eliminate duplicates Z: 20 19.633 1.910 0.655 0.585 1.000 0.579 CB 1.313 20 residues pruned to eliminate duplicates Z: 18 20.620 1.958 0.635 0.587 1.000 0.765 CB 1.436 18 residues pruned to eliminate duplicates Z: 18 19.119 1.980 0.712 0.584 0.941 0.588 CB 1.341 18 residues pruned to eliminate duplicates Z: 19 18.078 1.927 0.650 0.584 0.889 0.500 CB 1.390 19 residues pruned to eliminate duplicates Z: 18 12.311 1.896 0.767 0.404 0.824 0.588 CB 1.197 18 residues pruned to eliminate duplicates Z: 18 15.074 1.965 0.574 0.576 0.882 0.471 CB 1.245 18 residues pruned to eliminate duplicates Z: 19 15.463 1.941 0.742 0.542 0.833 0.556 CB 1.241 19 residues pruned to eliminate duplicates Z: 20 17.962 1.891 0.779 0.551 0.895 0.684 CB 1.302 20 residues pruned to eliminate duplicates Z: 42 25.232 1.946 0.650 0.521 0.902 0.463 CB 1.331 42 residues pruned to eliminate duplicates Z: 16 11.325 1.605 1.022 0.471 0.800 0.533 CA 1.160 16 residues pruned to eliminate duplicates Z: 35 28.983 1.994 0.845 0.633 0.971 0.588 CB 1.228 35 residues pruned to eliminate duplicates Z: 12 6.930 1.687 0.517 0.439 0.818 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 9 4.280 1.633 0.363 0.503 0.875 0.750 CA 0.775 9 residues pruned to eliminate duplicates Z: 66 43.315 2.065 0.812 0.655 0.877 0.585 CB 1.417 75 residues pruned to eliminate duplicates Z: 68 47.923 2.076 0.865 0.679 0.910 0.642 CB 1.409 56 residues pruned to eliminate duplicates Z: 6 5.220 1.692 0.926 0.743 1.000 0.800 CA 0.576 6 residues pruned to eliminate duplicates Z: 66 47.000 2.103 0.775 0.712 0.892 0.708 CB 1.445 67 residues pruned to eliminate duplicates Z: 7 2.880 1.467 0.407 0.522 1.000 1.000 CA 0.558 7 residues pruned to eliminate duplicates Z: 42 43.554 2.187 0.794 0.758 0.927 0.610 CA 1.486 42 residues pruned to eliminate duplicates Z: 40 52.216 2.212 0.981 0.796 0.949 0.615 CA 1.552 40 residues pruned to eliminate duplicates Z: 40 53.305 2.221 0.931 0.785 1.000 0.641 CA 1.549 40 residues pruned to eliminate duplicates Z: 42 48.750 2.186 0.875 0.781 0.951 0.659 CB 1.525 42 residues pruned to eliminate duplicates Z: 56 50.133 2.092 0.887 0.726 0.982 0.709 CA 1.423 57 residues pruned to eliminate duplicates Z: 15 33.932 2.223 1.027 0.928 1.000 0.786 CB 1.410 15 residues pruned to eliminate duplicates Z: 41 47.704 2.154 0.858 0.794 1.000 0.800 CB 1.455 41 residues pruned to eliminate duplicates Z: 40 51.039 2.221 0.956 0.813 0.923 0.667 CB 1.552 40 residues pruned to eliminate duplicates Z: 39 55.218 2.229 1.011 0.815 0.974 0.763 CA 1.561 39 residues pruned to eliminate duplicates Z: 40 48.888 2.209 0.923 0.806 0.949 0.769 CA 1.487 40 residues pruned to eliminate duplicates Z: 48 52.487 2.208 0.850 0.754 0.957 0.702 CA 1.561 48 residues pruned to eliminate duplicates Z: 16 35.619 2.227 0.952 0.946 1.000 0.800 CB 1.464 16 residues pruned to eliminate duplicates Z: 16 34.501 2.171 0.962 0.914 1.000 0.933 CB 1.479 16 residues pruned to eliminate duplicates Z: 40 54.297 2.214 0.966 0.815 0.974 0.769 CA 1.558 40 residues pruned to eliminate duplicates Z: 43 46.090 2.178 0.872 0.746 0.952 0.595 CA 1.469 43 residues pruned to eliminate duplicates Z: 70 44.866 2.043 0.703 0.670 0.942 0.638 CA 1.408 70 residues pruned to eliminate duplicates Z: 51 43.134 2.164 0.785 0.688 0.900 0.560 CA 1.477 51 residues pruned to eliminate duplicates Z: 35 41.896 2.162 0.862 0.687 0.941 0.529 CA 1.597 36 residues pruned to eliminate duplicates Z: 20 37.096 2.254 0.914 0.875 0.947 0.737 CA 1.515 20 residues pruned to eliminate duplicates Z: 26 37.233 2.215 0.916 0.711 0.920 0.720 CA 1.575 26 residues pruned to eliminate duplicates Z: 26 28.851 2.111 0.920 0.693 0.840 0.720 CA 1.421 26 residues pruned to eliminate duplicates Z: 57 52.430 2.117 0.924 0.735 0.946 0.821 CA 1.472 57 residues pruned to eliminate duplicates Z: 51 48.946 2.180 0.820 0.750 0.900 0.640 CB 1.552 51 residues pruned to eliminate duplicates Z: 59 46.073 2.057 0.762 0.700 0.966 0.724 CB 1.440 59 residues pruned to eliminate duplicates Z: 42 48.471 2.199 0.929 0.762 0.951 0.537 CA 1.487 42 residues pruned to eliminate duplicates Z: 27 43.149 2.169 0.966 0.747 0.962 0.577 CA 1.655 27 residues pruned to eliminate duplicates Z: 47 43.467 2.137 0.865 0.726 0.935 0.717 CA 1.403 47 residues pruned to eliminate duplicates Z: 57 48.047 2.094 0.789 0.709 0.982 0.696 CA 1.443 57 residues pruned to eliminate duplicates Z: 51 50.941 2.186 0.846 0.743 0.920 0.680 CB 1.561 51 residues pruned to eliminate duplicates Z: 30 39.679 2.240 0.874 0.720 0.897 0.552 CA 1.604 30 residues pruned to eliminate duplicates Z: 39 53.847 2.211 1.029 0.811 1.000 0.711 CA 1.485 39 residues pruned to eliminate duplicates Z: 51 52.958 2.179 0.903 0.741 0.920 0.600 CA 1.583 51 residues pruned to eliminate duplicates Z: 49 51.568 2.174 0.986 0.747 0.917 0.625 CB 1.508 49 residues pruned to eliminate duplicates Z: 60 47.194 2.047 0.940 0.681 0.949 0.627 CA 1.381 60 residues pruned to eliminate duplicates Z: 40 50.925 2.215 0.877 0.796 0.974 0.615 CA 1.553 40 residues pruned to eliminate duplicates Z: 39 54.264 2.215 1.004 0.834 0.974 0.763 CA 1.526 39 residues pruned to eliminate duplicates Z: 63 43.605 2.055 0.805 0.665 0.903 0.710 CB 1.419 63 residues pruned to eliminate duplicates Z: 33 31.371 2.044 0.870 0.683 0.844 0.531 CA 1.454 33 residues pruned to eliminate duplicates Z: 36 36.301 2.143 0.902 0.634 0.857 0.429 CB 1.549 36 residues pruned to eliminate duplicates Z: 53 46.444 2.156 0.829 0.704 0.904 0.538 CB 1.500 53 residues pruned to eliminate duplicates Z: 12 12.765 2.010 0.322 0.643 0.818 0.273 CB 1.549 12 residues pruned to eliminate duplicates Z: 9 14.679 2.178 0.556 0.553 0.875 0.250 CB 1.663 9 residues pruned to eliminate duplicates Z: 9 10.784 2.072 0.232 0.601 0.875 0.375 CB 1.551 9 residues pruned to eliminate duplicates Z: 9 13.243 2.088 0.547 0.589 0.875 0.375 CB 1.521 9 residues pruned to eliminate duplicates Z: 9 14.873 2.091 0.431 0.594 1.000 0.625 CB 1.606 9 residues pruned to eliminate duplicates Z: 49 53.176 2.168 0.895 0.770 0.938 0.688 CA 1.570 49 residues pruned to eliminate duplicates Z: 10 14.370 1.927 0.436 0.626 1.000 0.778 CB 1.537 7 residues pruned to eliminate duplicates Z: 9 14.348 1.955 0.373 0.755 1.000 0.625 CB 1.506 9 residues pruned to eliminate duplicates Z: 9 14.783 2.087 0.430 0.644 1.000 0.500 CB 1.531 9 residues pruned to eliminate duplicates 237 residues left after pruning, divided into chains as follows: A: 102 B: 6 C: 62 D: 67 CC for partial structure against native data = 41.95 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.384, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.445, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.536, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1796 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 319 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 25.327 2.059 0.837 0.876 0.938 0.625 CA 1.297 B: 19 33.358 2.173 0.850 0.924 1.000 0.722 CA 1.374 C: 20 36.112 2.133 1.009 0.891 1.000 0.632 CA 1.390 19 residues pruned to eliminate duplicates D: 10 20.933 2.162 0.733 0.884 1.000 0.667 CB 1.345 E: 11 18.422 1.998 1.075 0.891 1.000 0.800 CB 1.011 F: 11 10.200 1.901 0.207 0.774 1.000 0.400 CA 1.103 G: 32 25.926 1.966 0.574 0.577 0.935 0.548 CA 1.493 H: 10 10.883 1.771 0.516 0.726 0.778 0.444 CB 1.417 I: 12 18.796 2.197 0.999 0.446 0.909 0.636 CB 1.500 J: 15 28.184 2.217 0.718 0.905 1.000 1.000 CA 1.407 16 residues pruned to eliminate duplicates K: 11 22.061 2.054 0.791 0.909 1.000 1.000 CA 1.346 11 residues pruned to eliminate duplicates L: 30 15.275 1.963 0.588 0.373 0.828 0.586 CB 1.259 15 residues pruned to eliminate duplicates M: 18 30.053 2.168 0.864 0.879 0.941 0.706 CA 1.389 17 residues pruned to eliminate duplicates N: 12 20.000 1.983 0.813 0.901 1.000 0.909 CA 1.197 12 residues pruned to eliminate duplicates O: 61 29.824 1.940 0.666 0.445 0.883 0.583 CA 1.426 58 residues pruned to eliminate duplicates P: 27 24.169 2.048 0.602 0.448 0.962 0.462 CA 1.584 20 residues pruned to eliminate duplicates Q: 18 25.164 2.087 0.747 0.891 0.941 0.882 CA 1.279 18 residues pruned to eliminate duplicates R: 41 26.527 2.026 0.648 0.513 0.825 0.600 CB 1.504 40 residues pruned to eliminate duplicates S: 6 5.176 1.932 -0.194 0.797 0.800 0.400 CB 1.431 6 residues pruned to eliminate duplicates T: 17 34.755 2.111 1.108 0.907 1.000 0.750 CA 1.387 17 residues pruned to eliminate duplicates U: 11 12.388 2.073 0.244 0.854 0.900 0.700 CB 1.247 11 residues pruned to eliminate duplicates V: 30 20.902 1.995 0.450 0.530 0.931 0.483 CB 1.398 32 residues pruned to eliminate duplicates W: 15 30.869 2.126 1.233 0.932 0.929 0.857 CA 1.307 15 residues pruned to eliminate duplicates X: 17 30.029 2.051 0.872 0.912 1.000 0.938 CA 1.385 17 residues pruned to eliminate duplicates Y: 18 18.726 2.002 0.796 0.517 0.824 0.647 CB 1.509 18 residues pruned to eliminate duplicates Z: 10 13.734 1.922 0.623 0.916 1.000 0.667 CB 1.037 Z: 53 35.035 2.016 0.791 0.516 0.885 0.538 CA 1.497 10 residues pruned to eliminate duplicates Z: 11 14.111 1.816 0.545 0.813 1.000 0.800 CA 1.211 11 residues pruned to eliminate duplicates Z: 10 20.982 2.183 0.575 0.875 1.000 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 17 34.939 2.125 1.135 0.884 1.000 0.625 CA 1.391 17 residues pruned to eliminate duplicates Z: 17 23.473 2.077 0.592 0.908 1.000 0.938 CA 1.260 16 residues pruned to eliminate duplicates Z: 12 15.825 1.932 0.438 0.898 1.000 0.909 CB 1.228 12 residues pruned to eliminate duplicates Z: 20 30.032 2.095 0.836 0.899 1.000 0.842 CA 1.281 20 residues pruned to eliminate duplicates Z: 14 11.859 2.021 0.639 0.411 0.769 0.462 CB 1.417 14 residues pruned to eliminate duplicates Z: 11 17.978 2.052 0.701 0.878 1.000 0.800 CB 1.182 11 residues pruned to eliminate duplicates Z: 11 12.615 1.868 0.477 0.742 0.900 0.700 CA 1.293 11 residues pruned to eliminate duplicates Z: 16 31.975 2.161 1.001 0.909 1.000 0.867 CB 1.355 16 residues pruned to eliminate duplicates Z: 13 10.003 1.897 0.343 0.632 0.833 0.417 CA 1.201 13 residues pruned to eliminate duplicates Z: 18 18.104 1.974 0.763 0.496 0.824 0.706 CB 1.538 18 residues pruned to eliminate duplicates Z: 66 29.486 1.989 0.579 0.479 0.892 0.492 CB 1.333 66 residues pruned to eliminate duplicates Z: 14 13.406 1.889 0.774 0.451 0.846 0.769 CB 1.379 14 residues pruned to eliminate duplicates Z: 20 32.311 2.089 0.981 0.894 1.000 0.789 CA 1.285 20 residues pruned to eliminate duplicates Z: 16 26.163 1.930 0.864 0.893 1.000 0.867 CB 1.348 16 residues pruned to eliminate duplicates Z: 55 37.522 2.026 0.756 0.551 0.926 0.556 CB 1.474 55 residues pruned to eliminate duplicates Z: 11 14.499 1.970 0.328 0.701 0.900 0.400 CB 1.621 11 residues pruned to eliminate duplicates Z: 20 37.353 2.115 1.197 0.892 1.000 0.684 CA 1.325 20 residues pruned to eliminate duplicates Z: 12 19.929 2.035 0.486 0.695 1.000 0.364 CA 1.663 12 residues pruned to eliminate duplicates Z: 26 18.302 1.865 0.662 0.428 0.880 0.560 CA 1.447 26 residues pruned to eliminate duplicates Z: 12 13.457 1.928 0.591 0.842 0.727 0.636 CA 1.355 12 residues pruned to eliminate duplicates Z: 27 19.118 2.021 0.389 0.472 0.885 0.500 CB 1.553 27 residues pruned to eliminate duplicates Z: 19 35.484 2.160 1.132 0.919 0.944 0.944 CA 1.355 19 residues pruned to eliminate duplicates Z: 10 17.124 2.150 0.380 0.875 1.000 0.889 CA 1.400 10 residues pruned to eliminate duplicates Z: 20 36.289 2.102 1.015 0.915 1.000 0.895 CA 1.390 20 residues pruned to eliminate duplicates Z: 12 16.227 1.945 0.691 0.865 1.000 0.818 CA 1.090 12 residues pruned to eliminate duplicates Z: 15 13.269 1.953 0.889 0.505 0.929 0.643 CB 1.031 16 residues pruned to eliminate duplicates Z: 10 20.024 2.177 0.467 0.830 1.000 0.556 CB 1.572 10 residues pruned to eliminate duplicates Z: 16 10.901 1.919 0.634 0.360 0.733 0.600 CB 1.423 16 residues pruned to eliminate duplicates Z: 11 19.221 2.000 0.762 0.901 1.000 0.600 CB 1.231 10 residues pruned to eliminate duplicates Z: 12 19.936 1.983 0.604 0.870 1.000 0.727 CA 1.380 12 residues pruned to eliminate duplicates Z: 8 6.911 1.727 0.306 0.808 0.857 0.714 CA 1.033 8 residues pruned to eliminate duplicates Z: 64 37.728 2.016 0.637 0.657 0.889 0.635 CB 1.400 63 residues pruned to eliminate duplicates Z: 9 7.013 1.691 0.454 0.776 0.750 0.625 CB 1.054 9 residues pruned to eliminate duplicates Z: 10 12.266 1.799 0.493 0.681 0.889 0.556 CB 1.450 10 residues pruned to eliminate duplicates Z: 18 38.804 2.172 1.245 0.922 0.941 0.647 CA 1.443 18 residues pruned to eliminate duplicates Z: 19 39.361 2.184 1.191 0.928 1.000 0.556 CA 1.357 19 residues pruned to eliminate duplicates Z: 9 10.750 1.788 0.551 0.828 0.875 0.500 CA 1.179 9 residues pruned to eliminate duplicates Z: 10 15.276 1.808 0.588 0.844 1.000 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 17 11.261 1.820 0.305 0.481 1.000 0.750 CA 1.209 4 residues pruned to eliminate duplicates Z: 14 14.413 1.866 0.611 0.442 0.923 0.615 CB 1.529 14 residues pruned to eliminate duplicates Z: 10 13.000 1.886 0.367 0.782 1.000 0.556 CA 1.312 10 residues pruned to eliminate duplicates Z: 8 8.090 1.835 0.014 0.769 0.857 0.714 CB 1.511 8 residues pruned to eliminate duplicates Z: 15 13.326 1.924 0.741 0.386 0.786 0.571 CA 1.527 15 residues pruned to eliminate duplicates Z: 10 14.160 1.849 0.783 0.864 0.889 0.667 CA 1.181 10 residues pruned to eliminate duplicates Z: 13 19.720 1.888 0.628 0.877 1.000 0.583 CA 1.345 13 residues pruned to eliminate duplicates Z: 25 16.052 1.730 0.653 0.474 0.917 0.458 CA 1.282 25 residues pruned to eliminate duplicates Z: 29 30.650 2.038 0.821 0.730 0.964 0.750 CB 1.316 29 residues pruned to eliminate duplicates Z: 24 24.838 2.031 0.739 0.601 0.913 0.696 CA 1.458 25 residues pruned to eliminate duplicates Z: 50 31.031 2.071 0.731 0.488 0.878 0.571 CB 1.426 50 residues pruned to eliminate duplicates Z: 11 4.978 1.879 0.307 0.239 0.600 0.400 CB 1.445 11 residues pruned to eliminate duplicates Z: 11 20.091 2.039 0.570 0.881 1.000 0.600 CA 1.436 11 residues pruned to eliminate duplicates Z: 28 26.916 2.032 0.688 0.552 0.963 0.630 CA 1.490 28 residues pruned to eliminate duplicates Z: 9 12.946 1.902 0.454 0.860 0.875 0.625 CA 1.391 9 residues pruned to eliminate duplicates Z: 14 10.720 1.917 0.271 0.384 0.923 0.538 CA 1.496 14 residues pruned to eliminate duplicates Z: 12 21.682 1.912 0.764 0.897 1.000 0.818 CA 1.386 12 residues pruned to eliminate duplicates Z: 16 29.035 2.002 1.175 0.880 0.933 0.867 CB 1.336 16 residues pruned to eliminate duplicates Z: 10 16.466 1.892 0.626 0.554 1.000 0.778 CB 1.693 10 residues pruned to eliminate duplicates Z: 7 9.496 1.691 0.737 0.641 1.000 0.833 CB 1.157 Z: 8 8.009 1.670 0.343 0.587 1.000 0.714 CA 1.241 8 residues pruned to eliminate duplicates Z: 33 35.146 2.055 0.844 0.718 0.906 0.531 CB 1.486 33 residues pruned to eliminate duplicates Z: 37 27.593 2.023 0.684 0.502 0.944 0.556 CA 1.426 37 residues pruned to eliminate duplicates Z: 11 8.786 1.873 0.240 0.507 0.800 0.600 CB 1.485 11 residues pruned to eliminate duplicates Z: 19 35.968 2.178 1.069 0.937 0.944 0.833 CA 1.386 19 residues pruned to eliminate duplicates Z: 32 30.044 2.001 0.731 0.704 1.000 0.613 CB 1.294 30 residues pruned to eliminate duplicates Z: 19 37.821 2.167 1.087 0.931 1.000 0.667 CA 1.377 19 residues pruned to eliminate duplicates Z: 26 21.268 1.959 0.508 0.622 0.920 0.640 CB 1.396 37 residues pruned to eliminate duplicates Z: 19 20.286 2.044 0.704 0.550 0.944 0.667 CB 1.385 19 residues pruned to eliminate duplicates Z: 11 18.054 1.839 0.886 0.860 1.000 0.700 CB 1.210 Z: 35 24.581 1.992 0.528 0.506 0.971 0.647 CA 1.419 35 residues pruned to eliminate duplicates Z: 10 10.965 1.853 0.558 0.458 1.000 0.556 CA 1.322 7 residues pruned to eliminate duplicates Z: 11 18.109 2.006 0.673 0.907 1.000 0.700 CB 1.213 11 residues pruned to eliminate duplicates Z: 9 12.517 1.873 0.575 0.861 1.000 0.375 CA 1.102 9 residues pruned to eliminate duplicates Z: 25 26.023 2.005 0.807 0.562 1.000 0.583 CB 1.381 25 residues pruned to eliminate duplicates Z: 17 20.564 2.134 0.380 0.911 1.000 0.938 CA 1.237 17 residues pruned to eliminate duplicates Z: 17 13.013 1.760 0.536 0.520 1.000 0.625 CB 1.180 10 residues pruned to eliminate duplicates Z: 10 15.722 1.921 0.779 0.684 0.889 0.778 CA 1.457 10 residues pruned to eliminate duplicates Z: 7 5.295 1.745 0.400 0.540 0.667 0.667 C 1.276 Z: 10 12.485 1.786 0.616 0.821 0.889 0.556 CB 1.228 10 residues pruned to eliminate duplicates Z: 18 18.289 1.943 0.708 0.559 0.882 0.706 CB 1.431 18 residues pruned to eliminate duplicates Z: 10 12.704 1.765 0.718 0.866 1.000 0.778 CA 1.022 10 residues pruned to eliminate duplicates Z: 9 5.031 1.530 0.279 0.398 0.875 0.625 CA 1.157 10 residues pruned to eliminate duplicates Z: 25 10.271 1.712 0.487 0.370 0.792 0.417 CA 1.196 24 residues pruned to eliminate duplicates Z: 7 11.436 1.915 0.390 0.672 1.000 0.500 CA 1.496 7 residues pruned to eliminate duplicates Z: 6 2.699 1.561 0.147 0.452 0.800 0.400 CA 0.886 4 residues pruned to eliminate duplicates Z: 7 4.325 1.564 0.295 0.651 0.667 0.667 CA 1.136 Z: 16 11.918 1.884 0.376 0.487 0.867 0.533 CA 1.387 16 residues pruned to eliminate duplicates Z: 32 23.968 1.973 0.714 0.562 0.839 0.516 CB 1.429 32 residues pruned to eliminate duplicates Z: 6 12.312 1.646 0.938 0.818 1.000 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 10 20.034 2.143 0.489 0.869 1.000 0.778 CA 1.529 10 residues pruned to eliminate duplicates Z: 7 10.007 1.729 0.678 0.666 1.000 0.833 CA 1.209 7 residues pruned to eliminate duplicates Z: 9 11.451 1.957 0.211 0.737 0.875 0.625 CB 1.579 9 residues pruned to eliminate duplicates Z: 10 7.883 1.569 0.701 0.540 0.889 0.889 CB 1.066 Z: 8 12.836 1.956 0.435 0.902 1.000 1.000 CA 1.233 8 residues pruned to eliminate duplicates Z: 14 12.748 1.696 0.521 0.839 0.923 0.846 CA 1.109 14 residues pruned to eliminate duplicates Z: 19 39.935 2.159 1.263 0.922 0.944 0.389 CA 1.435 19 residues pruned to eliminate duplicates Z: 10 23.490 2.043 0.807 0.750 1.000 0.889 CA 1.697 10 residues pruned to eliminate duplicates Z: 24 18.354 2.021 0.294 0.614 0.957 0.565 CA 1.374 24 residues pruned to eliminate duplicates Z: 11 4.204 1.513 0.223 0.425 0.700 0.500 CB 1.109 Z: 12 21.843 1.955 0.864 0.866 1.000 0.636 CA 1.323 12 residues pruned to eliminate duplicates Z: 33 22.438 1.952 0.639 0.530 0.844 0.469 CA 1.427 33 residues pruned to eliminate duplicates Z: 9 9.660 1.829 0.376 0.770 0.875 0.750 CB 1.221 8 residues pruned to eliminate duplicates Z: 10 18.944 1.956 0.956 0.918 1.000 0.778 CB 1.164 10 residues pruned to eliminate duplicates Z: 64 45.883 2.091 0.823 0.703 0.889 0.730 CB 1.418 112 residues pruned to eliminate duplicates Z: 19 32.552 2.168 0.945 0.914 0.944 0.611 CA 1.362 19 residues pruned to eliminate duplicates Z: 16 10.959 1.829 0.335 0.394 1.000 0.467 CA 1.295 16 residues pruned to eliminate duplicates Z: 12 18.414 1.927 0.768 0.846 0.909 0.727 CA 1.332 12 residues pruned to eliminate duplicates Z: 9 14.669 1.990 0.500 0.871 1.000 0.625 CA 1.267 9 residues pruned to eliminate duplicates Z: 17 16.583 1.936 0.653 0.611 0.812 0.688 CB 1.434 17 residues pruned to eliminate duplicates Z: 7 11.062 1.993 0.485 0.747 0.833 0.500 CB 1.468 5 residues pruned to eliminate duplicates Z: 46 24.070 1.991 0.482 0.469 0.911 0.600 CB 1.377 46 residues pruned to eliminate duplicates Z: 53 49.221 2.111 0.872 0.735 0.981 0.750 CA 1.426 57 residues pruned to eliminate duplicates Z: 20 9.418 1.806 0.287 0.490 0.947 0.579 CB 0.991 20 residues pruned to eliminate duplicates Z: 9 8.996 1.662 0.520 0.835 1.000 0.875 CA 0.942 Z: 9 14.794 1.897 0.892 0.868 1.000 0.875 CA 1.065 7 residues pruned to eliminate duplicates Z: 7 8.260 1.985 0.335 0.528 0.833 0.667 CB 1.485 7 residues pruned to eliminate duplicates Z: 30 24.841 2.055 0.649 0.574 0.828 0.448 CA 1.531 10 residues pruned to eliminate duplicates Z: 10 8.616 1.794 0.192 0.700 0.889 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 20 25.663 1.950 0.919 0.668 0.947 0.895 CB 1.422 20 residues pruned to eliminate duplicates Z: 12 7.980 1.699 0.276 0.760 0.818 0.545 CA 1.076 12 residues pruned to eliminate duplicates Z: 21 15.831 1.783 0.647 0.536 0.900 0.500 CA 1.292 21 residues pruned to eliminate duplicates Z: 15 13.022 1.808 0.511 0.436 1.000 0.500 CA 1.361 15 residues pruned to eliminate duplicates Z: 9 5.096 1.658 0.525 0.366 0.625 0.125 C 1.317 Z: 11 19.132 1.981 0.856 0.891 1.000 0.800 CA 1.183 11 residues pruned to eliminate duplicates Z: 10 11.612 1.990 0.105 0.811 0.889 0.667 CB 1.510 10 residues pruned to eliminate duplicates Z: 18 9.071 1.747 0.366 0.403 0.824 0.412 CA 1.239 18 residues pruned to eliminate duplicates Z: 16 11.958 1.892 0.707 0.400 0.800 0.533 CB 1.328 16 residues pruned to eliminate duplicates Z: 7 9.091 1.833 0.493 0.565 1.000 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 26 21.749 1.983 0.685 0.441 1.000 0.600 CA 1.384 26 residues pruned to eliminate duplicates Z: 65 43.642 2.067 0.747 0.660 0.938 0.609 CB 1.389 65 residues pruned to eliminate duplicates Z: 18 13.505 1.797 0.486 0.430 1.000 0.588 CB 1.319 17 residues pruned to eliminate duplicates Z: 13 12.956 1.895 0.604 0.507 0.917 0.750 CA 1.333 13 residues pruned to eliminate duplicates Z: 13 10.725 1.772 0.263 0.885 1.000 1.000 CB 0.998 13 residues pruned to eliminate duplicates Z: 34 27.300 2.016 0.742 0.538 0.909 0.667 CB 1.434 34 residues pruned to eliminate duplicates 6 1.458 1.515 -0.187 0.325 0.600 0.400 CA 1.070 ? Z: 34 37.372 2.083 0.765 0.705 0.939 0.364 CB 1.564 34 residues pruned to eliminate duplicates Z: 53 48.981 2.107 0.875 0.748 0.962 0.731 CA 1.434 53 residues pruned to eliminate duplicates Z: 12 17.029 1.806 1.043 0.869 0.909 0.818 CB 1.118 12 residues pruned to eliminate duplicates Z: 31 28.241 2.033 0.704 0.661 0.967 0.667 CB 1.327 31 residues pruned to eliminate duplicates Z: 35 17.599 1.930 0.414 0.471 0.824 0.441 CA 1.382 35 residues pruned to eliminate duplicates Z: 41 19.997 1.808 0.571 0.425 0.925 0.425 CB 1.301 41 residues pruned to eliminate duplicates Z: 19 38.023 2.203 1.122 0.928 0.944 0.667 CA 1.421 19 residues pruned to eliminate duplicates Z: 17 36.447 2.170 1.097 0.916 1.000 0.562 CA 1.414 17 residues pruned to eliminate duplicates Z: 9 15.624 1.955 0.678 0.858 0.875 0.625 CB 1.417 9 residues pruned to eliminate duplicates 6 1.904 1.564 -0.004 0.373 0.600 0.600 N 1.044 ? Z: 13 10.048 1.743 0.398 0.455 0.917 0.500 N 1.361 Z: 7 3.085 1.666 0.240 0.404 0.833 0.500 CB 0.810 Z: 48 27.768 1.939 0.672 0.487 0.894 0.596 CB 1.417 36 residues pruned to eliminate duplicates Z: 16 15.648 2.079 0.502 0.425 0.867 0.667 CA 1.614 16 residues pruned to eliminate duplicates 6 1.478 1.510 0.317 0.297 0.400 0.400 CA 1.042 ? Z: 7 10.754 1.984 0.488 0.707 0.833 0.333 CA 1.479 7 residues pruned to eliminate duplicates Z: 9 4.284 1.551 0.367 0.492 0.750 0.500 CB 0.960 Z: 15 17.245 1.939 0.632 0.692 0.857 0.643 CB 1.426 15 residues pruned to eliminate duplicates Z: 6 7.169 1.930 -0.048 0.798 1.000 1.000 CB 1.343 6 residues pruned to eliminate duplicates Z: 16 10.220 1.922 0.297 0.444 0.800 0.733 CB 1.401 16 residues pruned to eliminate duplicates Z: 6 4.049 1.394 0.470 0.751 1.000 0.600 CB 0.706 6 residues pruned to eliminate duplicates Z: 19 28.187 2.074 0.846 0.751 0.944 0.722 CA 1.468 19 residues pruned to eliminate duplicates Z: 12 20.235 1.945 0.615 0.902 1.000 0.818 CB 1.385 12 residues pruned to eliminate duplicates Z: 17 28.661 2.055 0.835 0.942 1.000 0.938 CA 1.318 17 residues pruned to eliminate duplicates Z: 9 7.947 1.610 0.593 0.715 0.875 0.375 CB 1.031 Z: 6 4.722 1.578 0.463 0.718 0.800 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 12 15.260 2.062 0.422 0.673 0.909 0.455 CA 1.471 12 residues pruned to eliminate duplicates Z: 9 4.538 1.640 -0.007 0.429 0.875 0.375 CB 1.213 9 residues pruned to eliminate duplicates Z: 7 2.375 1.527 0.263 0.385 0.667 0.500 CB 0.852 Z: 9 9.951 1.683 0.563 0.813 1.000 0.750 CA 1.019 9 residues pruned to eliminate duplicates Z: 10 10.664 2.045 0.401 0.419 0.889 0.444 CA 1.518 10 residues pruned to eliminate duplicates Z: 13 9.200 1.821 0.630 0.463 0.750 0.500 CA 1.238 13 residues pruned to eliminate duplicates Z: 28 18.056 1.968 0.567 0.399 0.815 0.519 CA 1.539 28 residues pruned to eliminate duplicates Z: 18 36.968 2.179 0.897 0.929 1.000 0.412 CA 1.517 18 residues pruned to eliminate duplicates Z: 16 10.477 1.837 0.302 0.394 1.000 0.667 CB 1.266 16 residues pruned to eliminate duplicates Z: 12 10.443 1.945 0.373 0.662 0.727 0.364 CA 1.396 12 residues pruned to eliminate duplicates Z: 8 5.829 1.493 0.510 0.601 0.857 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 10 12.663 1.783 0.658 0.856 1.000 0.889 CA 1.053 10 residues pruned to eliminate duplicates Z: 8 11.228 1.796 0.587 0.885 1.000 1.000 CA 1.075 8 residues pruned to eliminate duplicates Z: 34 24.393 1.952 0.725 0.675 0.879 0.636 CB 1.221 34 residues pruned to eliminate duplicates Z: 15 19.434 1.977 0.677 0.666 0.929 0.714 CA 1.447 15 residues pruned to eliminate duplicates Z: 24 18.712 1.867 0.679 0.442 0.870 0.652 CB 1.520 21 residues pruned to eliminate duplicates Z: 7 11.415 1.765 0.738 0.729 1.000 0.833 CB 1.236 7 residues pruned to eliminate duplicates Z: 7 2.059 1.504 0.318 0.249 0.667 0.333 CB 0.850 Z: 24 17.897 2.010 0.685 0.430 0.913 0.435 CA 1.298 24 residues pruned to eliminate duplicates Z: 11 7.436 1.971 0.386 0.334 0.700 0.500 CB 1.474 11 residues pruned to eliminate duplicates Z: 7 3.850 1.653 0.651 0.759 0.500 0.333 CA 0.915 Z: 16 8.702 1.724 0.264 0.411 0.933 0.400 CB 1.212 16 residues pruned to eliminate duplicates Z: 7 6.071 1.822 0.153 0.393 1.000 0.667 CA 1.321 7 residues pruned to eliminate duplicates Z: 12 14.587 2.018 0.595 0.505 0.909 0.636 CB 1.495 12 residues pruned to eliminate duplicates Z: 9 5.931 1.536 0.565 0.588 0.875 0.875 CB 0.917 Z: 9 8.438 1.796 0.206 0.851 0.875 0.875 CA 1.165 9 residues pruned to eliminate duplicates Z: 11 4.964 1.694 0.083 0.422 0.700 0.600 O 1.326 11 residues pruned to eliminate duplicates Z: 10 6.443 1.698 0.655 0.370 0.778 0.444 CA 1.129 10 residues pruned to eliminate duplicates Z: 6 9.759 1.584 0.969 0.750 1.000 0.800 N 1.120 6 1.812 1.432 0.288 0.344 0.800 0.600 CB 0.651 ? Z: 8 4.880 1.459 0.530 0.457 1.000 0.714 CA 0.864 Z: 21 19.963 1.913 0.718 0.620 1.000 0.650 CB 1.213 21 residues pruned to eliminate duplicates Z: 6 3.616 1.596 0.520 0.339 0.800 0.400 C 0.994 Z: 8 10.410 1.783 0.771 0.814 1.000 0.429 CB 0.948 8 residues pruned to eliminate duplicates Z: 12 15.408 1.849 0.970 0.586 0.818 0.636 CA 1.436 12 residues pruned to eliminate duplicates Z: 47 22.684 1.933 0.621 0.405 0.826 0.565 CA 1.428 47 residues pruned to eliminate duplicates Z: 9 3.632 1.311 0.549 0.394 1.000 0.750 CB 0.707 Z: 26 24.943 2.013 0.650 0.643 0.880 0.560 CB 1.494 26 residues pruned to eliminate duplicates Z: 10 14.661 2.083 0.310 0.801 1.000 0.667 CA 1.377 10 residues pruned to eliminate duplicates Z: 17 21.883 1.912 0.616 0.726 1.000 0.688 CA 1.444 17 residues pruned to eliminate duplicates Z: 19 13.245 1.924 0.613 0.443 0.833 0.667 CB 1.280 19 residues pruned to eliminate duplicates Z: 21 35.378 2.184 0.854 0.823 1.000 0.800 CA 1.477 21 residues pruned to eliminate duplicates Z: 15 30.265 2.066 0.879 0.926 1.000 0.929 CA 1.461 15 residues pruned to eliminate duplicates Z: 13 12.344 1.609 0.659 0.826 0.917 0.500 CA 1.098 20 residues pruned to eliminate duplicates Z: 7 3.098 1.472 0.267 0.434 0.833 0.500 CB 0.871 Using tripeptides from previous cycle as seeds Z: 12 13.727 2.199 0.659 0.382 0.818 0.545 CA 1.572 12 residues pruned to eliminate duplicates Z: 6 3.016 1.715 0.444 0.339 0.600 0.200 CB 1.081 6 residues pruned to eliminate duplicates Z: 12 15.091 2.126 1.063 0.393 0.727 0.545 CA 1.597 12 residues pruned to eliminate duplicates Z: 6 3.648 1.855 0.697 0.310 0.600 0.400 CA 1.066 6 residues pruned to eliminate duplicates Z: 30 18.433 1.943 0.604 0.438 0.862 0.483 CA 1.359 72 residues pruned to eliminate duplicates Z: 13 19.494 2.008 0.745 0.739 1.000 0.583 CA 1.296 13 residues pruned to eliminate duplicates Z: 45 30.517 2.023 0.596 0.553 0.932 0.477 CB 1.452 45 residues pruned to eliminate duplicates Z: 46 25.142 1.950 0.573 0.524 0.867 0.511 CB 1.377 46 residues pruned to eliminate duplicates Z: 62 30.918 1.967 0.631 0.511 0.869 0.475 CB 1.404 61 residues pruned to eliminate duplicates Z: 11 22.388 2.101 0.852 0.903 1.000 0.600 CA 1.297 11 residues pruned to eliminate duplicates Z: 50 30.715 1.930 0.666 0.575 0.918 0.510 CA 1.381 49 residues pruned to eliminate duplicates Z: 12 23.649 2.039 1.041 0.884 0.909 0.818 CA 1.362 12 residues pruned to eliminate duplicates Z: 22 13.774 2.000 0.368 0.431 0.762 0.381 CA 1.549 22 residues pruned to eliminate duplicates Z: 19 15.019 1.922 0.758 0.447 0.778 0.444 CB 1.422 19 residues pruned to eliminate duplicates Z: 14 17.492 2.010 0.703 0.479 1.000 0.615 CA 1.448 14 residues pruned to eliminate duplicates Z: 24 17.877 1.963 0.552 0.490 0.826 0.478 CB 1.496 24 residues pruned to eliminate duplicates Z: 31 24.465 1.992 0.584 0.577 0.900 0.667 CB 1.461 31 residues pruned to eliminate duplicates Z: 16 12.335 1.837 0.505 0.340 0.933 0.467 CA 1.469 16 residues pruned to eliminate duplicates Z: 48 31.381 1.935 0.673 0.563 0.915 0.553 CA 1.455 49 residues pruned to eliminate duplicates Z: 6 5.781 1.746 0.861 0.315 0.800 0.400 CB 1.220 6 residues pruned to eliminate duplicates Z: 40 26.278 2.030 0.781 0.447 0.872 0.513 CB 1.409 40 residues pruned to eliminate duplicates Z: 14 15.426 2.043 0.612 0.384 0.923 0.615 CA 1.592 14 residues pruned to eliminate duplicates Z: 25 19.657 1.938 0.709 0.483 0.833 0.458 CB 1.479 25 residues pruned to eliminate duplicates Z: 31 27.651 2.039 0.654 0.608 0.900 0.533 CB 1.501 31 residues pruned to eliminate duplicates Z: 31 27.991 2.014 0.638 0.591 0.933 0.600 CB 1.522 31 residues pruned to eliminate duplicates Z: 23 22.595 1.969 0.675 0.592 0.909 0.545 CB 1.472 23 residues pruned to eliminate duplicates Z: 49 27.003 1.924 0.537 0.521 0.917 0.500 CA 1.408 49 residues pruned to eliminate duplicates Z: 30 28.186 2.040 0.669 0.612 0.931 0.517 CB 1.484 30 residues pruned to eliminate duplicates Z: 31 24.475 2.035 0.648 0.576 0.833 0.600 CA 1.486 31 residues pruned to eliminate duplicates Z: 22 17.442 1.927 0.551 0.552 0.905 0.571 CB 1.339 22 residues pruned to eliminate duplicates Z: 31 22.835 2.001 0.521 0.588 0.867 0.600 CB 1.453 31 residues pruned to eliminate duplicates Z: 31 26.267 2.020 0.745 0.593 0.833 0.633 CA 1.494 31 residues pruned to eliminate duplicates Z: 26 17.241 1.937 0.580 0.460 0.840 0.600 CA 1.397 26 residues pruned to eliminate duplicates Z: 44 30.464 2.051 0.646 0.518 0.907 0.651 CB 1.490 44 residues pruned to eliminate duplicates Z: 18 10.931 1.816 0.536 0.380 0.882 0.412 CA 1.224 18 residues pruned to eliminate duplicates Z: 60 29.340 1.925 0.559 0.497 0.898 0.542 CB 1.421 64 residues pruned to eliminate duplicates Z: 7 3.619 1.335 0.805 0.381 1.000 0.500 CB 0.696 7 residues pruned to eliminate duplicates Z: 17 13.391 1.766 0.527 0.476 1.000 0.438 CA 1.272 17 residues pruned to eliminate duplicates Z: 17 10.480 1.776 0.454 0.402 0.875 0.438 CA 1.286 17 residues pruned to eliminate duplicates Z: 41 26.336 1.920 0.626 0.527 0.900 0.550 CB 1.443 41 residues pruned to eliminate duplicates Z: 27 18.328 1.881 0.652 0.491 0.846 0.500 CA 1.380 27 residues pruned to eliminate duplicates Z: 26 18.035 1.886 0.693 0.489 0.880 0.400 CA 1.298 26 residues pruned to eliminate duplicates Z: 26 21.402 1.898 0.862 0.475 0.920 0.400 CA 1.349 26 residues pruned to eliminate duplicates Z: 18 17.920 1.886 0.567 0.523 0.941 0.471 CA 1.527 18 residues pruned to eliminate duplicates Z: 16 16.538 1.936 0.849 0.596 0.800 0.667 CA 1.361 16 residues pruned to eliminate duplicates Z: 18 16.863 1.877 0.680 0.595 0.882 0.647 CB 1.343 18 residues pruned to eliminate duplicates Z: 30 22.820 2.018 0.670 0.483 0.862 0.448 CA 1.483 30 residues pruned to eliminate duplicates Z: 21 18.479 1.801 0.780 0.543 0.950 0.400 CA 1.301 21 residues pruned to eliminate duplicates Z: 17 18.894 1.931 0.616 0.608 0.938 0.562 CA 1.457 17 residues pruned to eliminate duplicates Z: 54 30.245 1.994 0.656 0.494 0.906 0.566 CB 1.398 54 residues pruned to eliminate duplicates Z: 18 17.218 1.825 0.712 0.571 0.941 0.588 CB 1.326 18 residues pruned to eliminate duplicates Z: 26 24.942 2.042 0.737 0.544 0.920 0.600 CB 1.464 26 residues pruned to eliminate duplicates Z: 49 34.183 2.100 0.723 0.524 0.896 0.562 CB 1.486 49 residues pruned to eliminate duplicates Z: 17 20.469 1.941 0.915 0.556 0.875 0.500 CB 1.490 17 residues pruned to eliminate duplicates Z: 29 18.573 1.902 0.680 0.525 0.786 0.607 CA 1.364 29 residues pruned to eliminate duplicates Z: 30 25.374 2.058 0.646 0.477 0.931 0.586 CB 1.529 30 residues pruned to eliminate duplicates Z: 28 24.352 2.069 0.829 0.470 0.889 0.741 CB 1.436 28 residues pruned to eliminate duplicates Z: 76 37.990 1.980 0.720 0.538 0.920 0.520 CB 1.350 70 residues pruned to eliminate duplicates Z: 6 7.865 1.963 0.960 0.409 1.000 0.600 CA 1.005 15 residues pruned to eliminate duplicates Z: 27 19.692 1.997 0.667 0.474 0.885 0.654 CB 1.346 27 residues pruned to eliminate duplicates Z: 45 23.046 1.966 0.672 0.443 0.886 0.636 CB 1.265 45 residues pruned to eliminate duplicates Z: 13 13.246 1.986 0.626 0.422 1.000 0.750 CA 1.284 13 residues pruned to eliminate duplicates Z: 15 13.527 1.926 1.014 0.325 0.857 0.571 CA 1.318 15 residues pruned to eliminate duplicates Z: 57 33.104 1.959 0.831 0.492 0.911 0.589 CA 1.365 57 residues pruned to eliminate duplicates Z: 31 22.472 2.076 0.755 0.418 0.900 0.600 CA 1.362 37 residues pruned to eliminate duplicates Z: 12 11.512 2.000 0.623 0.299 0.909 0.455 CB 1.473 12 residues pruned to eliminate duplicates Z: 34 26.855 2.130 0.707 0.451 0.909 0.636 CA 1.487 34 residues pruned to eliminate duplicates Z: 43 22.187 1.991 0.640 0.436 0.857 0.595 CB 1.306 43 residues pruned to eliminate duplicates Z: 26 19.932 2.017 0.751 0.386 0.920 0.440 CA 1.384 26 residues pruned to eliminate duplicates Z: 51 30.509 2.008 0.564 0.520 0.960 0.660 CB 1.403 51 residues pruned to eliminate duplicates Z: 24 19.244 2.033 0.491 0.494 0.913 0.609 CA 1.458 24 residues pruned to eliminate duplicates Z: 23 18.813 2.060 0.535 0.553 0.909 0.636 CA 1.325 23 residues pruned to eliminate duplicates Z: 33 20.462 2.003 0.759 0.413 0.844 0.531 CA 1.333 33 residues pruned to eliminate duplicates Z: 27 23.216 1.998 0.645 0.567 1.000 0.615 CA 1.299 27 residues pruned to eliminate duplicates Z: 26 24.823 2.018 0.707 0.590 0.960 0.680 CA 1.377 26 residues pruned to eliminate duplicates Z: 28 20.880 2.001 0.628 0.492 0.926 0.593 CB 1.343 28 residues pruned to eliminate duplicates Z: 24 21.694 1.962 0.650 0.553 0.957 0.609 CA 1.388 24 residues pruned to eliminate duplicates Z: 23 19.234 2.027 0.616 0.548 0.864 0.682 CA 1.383 23 residues pruned to eliminate duplicates Z: 33 29.590 2.102 0.753 0.516 0.938 0.594 CA 1.491 33 residues pruned to eliminate duplicates Z: 24 25.569 2.041 0.780 0.571 0.957 0.652 CB 1.432 24 residues pruned to eliminate duplicates Z: 24 16.491 1.990 0.651 0.437 0.826 0.696 CB 1.351 24 residues pruned to eliminate duplicates Z: 36 25.983 2.014 0.714 0.525 0.914 0.600 CB 1.357 36 residues pruned to eliminate duplicates Z: 23 25.801 2.084 0.693 0.571 1.000 0.591 CA 1.456 23 residues pruned to eliminate duplicates Z: 20 21.529 2.064 0.768 0.528 1.000 0.789 CA 1.317 20 residues pruned to eliminate duplicates Z: 34 24.636 2.036 0.583 0.514 0.909 0.606 CB 1.444 34 residues pruned to eliminate duplicates Z: 34 28.684 2.059 0.708 0.544 0.939 0.667 CA 1.448 34 residues pruned to eliminate duplicates Z: 32 21.205 1.920 0.716 0.502 0.871 0.548 CB 1.325 41 residues pruned to eliminate duplicates Z: 23 23.291 2.081 0.672 0.607 0.909 0.636 CB 1.418 23 residues pruned to eliminate duplicates Z: 56 30.170 1.950 0.673 0.497 0.891 0.582 CB 1.403 56 residues pruned to eliminate duplicates Z: 7 8.946 1.762 0.659 0.598 1.000 0.667 CA 1.138 Z: 6 4.903 1.382 0.612 0.361 1.000 1.000 C 1.144 6 residues pruned to eliminate duplicates Z: 43 28.439 2.000 0.657 0.535 0.881 0.452 CB 1.452 43 residues pruned to eliminate duplicates Z: 10 9.011 1.822 0.540 0.496 0.889 0.444 CA 1.209 10 residues pruned to eliminate duplicates Z: 12 14.476 1.952 0.360 0.640 0.909 0.727 CA 1.586 12 residues pruned to eliminate duplicates Z: 27 20.130 2.031 0.643 0.574 0.769 0.462 CA 1.431 27 residues pruned to eliminate duplicates Z: 25 27.394 2.103 0.673 0.606 0.917 0.458 CA 1.567 25 residues pruned to eliminate duplicates Z: 37 30.343 2.071 0.682 0.606 0.861 0.500 CA 1.525 37 residues pruned to eliminate duplicates Z: 29 18.856 1.903 0.614 0.417 0.893 0.357 CA 1.417 29 residues pruned to eliminate duplicates Z: 20 24.116 2.156 0.697 0.427 0.947 0.684 CA 1.720 20 residues pruned to eliminate duplicates Z: 24 19.856 2.056 0.662 0.397 0.913 0.609 CA 1.479 24 residues pruned to eliminate duplicates Z: 27 19.547 2.039 0.643 0.347 0.846 0.500 CA 1.597 27 residues pruned to eliminate duplicates Z: 44 26.818 1.991 0.442 0.549 0.953 0.535 CB 1.424 44 residues pruned to eliminate duplicates Z: 31 27.356 2.078 0.674 0.541 0.900 0.500 CA 1.534 31 residues pruned to eliminate duplicates Z: 22 22.764 2.049 0.749 0.560 0.952 0.381 CA 1.374 22 residues pruned to eliminate duplicates Z: 36 25.767 2.005 0.651 0.507 0.886 0.429 CA 1.476 36 residues pruned to eliminate duplicates Z: 32 29.436 2.034 0.650 0.587 0.968 0.516 CA 1.498 32 residues pruned to eliminate duplicates Z: 38 28.989 2.045 0.648 0.622 0.919 0.514 CB 1.372 38 residues pruned to eliminate duplicates Z: 27 21.908 2.045 0.564 0.458 0.923 0.462 CA 1.519 27 residues pruned to eliminate duplicates Z: 34 26.431 1.957 0.710 0.600 0.909 0.515 CB 1.375 34 residues pruned to eliminate duplicates Z: 40 29.974 1.996 0.591 0.635 0.949 0.487 CA 1.403 40 residues pruned to eliminate duplicates Z: 46 33.137 2.024 0.688 0.556 0.911 0.667 CB 1.503 46 residues pruned to eliminate duplicates Z: 8 10.814 1.860 0.693 0.850 1.000 0.571 CA 0.961 8 residues pruned to eliminate duplicates Z: 37 28.217 2.063 0.622 0.567 0.889 0.528 CB 1.482 37 residues pruned to eliminate duplicates Z: 48 26.080 1.951 0.549 0.580 0.915 0.617 CB 1.274 48 residues pruned to eliminate duplicates Z: 37 27.724 2.000 0.710 0.560 0.972 0.556 CB 1.310 37 residues pruned to eliminate duplicates Z: 54 35.239 2.002 0.904 0.517 0.887 0.491 CB 1.409 54 residues pruned to eliminate duplicates Z: 46 34.167 2.046 0.721 0.563 0.956 0.578 CB 1.424 46 residues pruned to eliminate duplicates Z: 15 17.528 1.962 0.699 0.658 1.000 0.786 CB 1.214 15 residues pruned to eliminate duplicates Z: 13 14.427 2.024 0.719 0.606 0.917 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 29 20.919 1.879 0.724 0.501 0.893 0.571 CB 1.365 16 residues pruned to eliminate duplicates Z: 13 17.236 2.024 0.558 0.766 1.000 0.667 CB 1.245 13 residues pruned to eliminate duplicates Z: 47 32.670 2.037 0.578 0.568 0.957 0.478 CB 1.467 47 residues pruned to eliminate duplicates Z: 47 34.187 2.032 0.681 0.601 0.935 0.478 CB 1.433 47 residues pruned to eliminate duplicates Z: 36 30.758 2.059 0.749 0.581 0.943 0.600 CB 1.417 36 residues pruned to eliminate duplicates Z: 60 33.688 1.997 0.715 0.532 0.864 0.475 CB 1.436 60 residues pruned to eliminate duplicates Z: 38 28.395 1.989 0.709 0.573 0.946 0.486 CB 1.353 38 residues pruned to eliminate duplicates Z: 47 31.396 2.027 0.748 0.531 0.913 0.413 CB 1.388 47 residues pruned to eliminate duplicates 6 1.668 1.876 1.209 0.622 0.600 0.200 CB 0.267 ? Z: 24 19.781 1.892 0.945 0.403 0.870 0.478 N 1.428 25 residues pruned to eliminate duplicates Z: 56 33.746 2.035 0.666 0.525 0.891 0.582 CB 1.469 56 residues pruned to eliminate duplicates Z: 25 21.500 2.059 0.640 0.533 0.875 0.667 CB 1.438 25 residues pruned to eliminate duplicates Z: 13 18.197 2.039 0.988 0.474 0.917 0.667 CA 1.452 13 residues pruned to eliminate duplicates Z: 15 16.090 1.889 0.805 0.536 1.000 0.500 CA 1.219 15 residues pruned to eliminate duplicates Z: 14 15.019 1.985 0.718 0.445 0.923 0.769 CB 1.401 14 residues pruned to eliminate duplicates Z: 14 17.805 1.939 0.807 0.452 1.000 0.538 CA 1.481 14 residues pruned to eliminate duplicates Z: 13 13.112 1.939 0.738 0.503 0.833 0.500 CA 1.344 13 residues pruned to eliminate duplicates Z: 12 17.771 2.099 0.628 0.454 1.000 0.636 CA 1.643 12 residues pruned to eliminate duplicates Z: 53 33.378 2.058 0.734 0.501 0.923 0.538 CB 1.404 53 residues pruned to eliminate duplicates Z: 26 20.199 1.935 0.758 0.500 0.920 0.480 CB 1.290 26 residues pruned to eliminate duplicates Z: 20 21.393 1.982 1.050 0.444 0.842 0.579 CB 1.520 13 residues pruned to eliminate duplicates Z: 6 5.120 1.538 0.808 0.311 1.000 0.200 N 1.016 6 residues pruned to eliminate duplicates Z: 21 20.855 1.935 1.033 0.482 0.850 0.650 CB 1.420 21 residues pruned to eliminate duplicates Z: 21 16.504 1.929 0.722 0.419 0.850 0.700 CB 1.423 22 residues pruned to eliminate duplicates Z: 6 6.374 1.636 1.064 0.420 1.000 0.600 CB 0.917 6 residues pruned to eliminate duplicates Z: 19 25.834 2.064 0.962 0.488 0.944 0.722 CB 1.612 19 residues pruned to eliminate duplicates Z: 20 14.342 1.797 0.768 0.478 0.789 0.421 CB 1.341 17 residues pruned to eliminate duplicates 7 1.754 1.340 0.224 0.266 0.833 0.667 CB 0.684 ? Z: 6 3.692 1.670 0.443 0.474 0.800 0.600 CA 0.879 6 residues pruned to eliminate duplicates Z: 40 30.307 1.988 0.892 0.604 0.872 0.718 CB 1.339 44 residues pruned to eliminate duplicates Z: 27 24.333 1.896 0.892 0.690 0.923 0.500 CB 1.211 35 residues pruned to eliminate duplicates Z: 35 30.035 1.980 0.890 0.652 0.941 0.706 CB 1.270 35 residues pruned to eliminate duplicates Z: 31 28.220 2.035 0.686 0.713 0.967 0.667 CB 1.280 31 residues pruned to eliminate duplicates Z: 29 27.403 2.070 0.718 0.713 0.893 0.607 CB 1.344 29 residues pruned to eliminate duplicates Z: 53 50.210 2.121 0.892 0.741 0.962 0.731 CB 1.454 53 residues pruned to eliminate duplicates Z: 32 26.296 1.943 0.753 0.668 0.935 0.677 CB 1.269 32 residues pruned to eliminate duplicates Z: 37 17.176 1.872 0.610 0.384 0.889 0.556 CB 1.209 37 residues pruned to eliminate duplicates Z: 32 29.715 2.014 0.758 0.690 0.968 0.806 CB 1.308 32 residues pruned to eliminate duplicates Z: 49 34.874 2.012 0.841 0.592 0.896 0.708 CB 1.389 49 residues pruned to eliminate duplicates Z: 47 33.123 2.022 0.813 0.599 0.891 0.674 CB 1.360 47 residues pruned to eliminate duplicates Z: 32 26.768 1.988 0.861 0.680 0.903 0.613 CB 1.219 32 residues pruned to eliminate duplicates Z: 32 30.182 2.018 0.784 0.710 0.968 0.645 CB 1.286 32 residues pruned to eliminate duplicates Z: 19 25.273 2.078 0.883 0.716 0.889 0.556 CB 1.409 19 residues pruned to eliminate duplicates Z: 19 28.475 2.092 0.905 0.836 0.889 0.444 CB 1.419 19 residues pruned to eliminate duplicates Z: 29 32.767 2.063 0.911 0.716 0.964 0.714 CB 1.339 29 residues pruned to eliminate duplicates Z: 31 30.562 2.048 0.785 0.721 0.967 0.833 CB 1.294 31 residues pruned to eliminate duplicates Z: 16 31.096 2.159 0.905 0.897 1.000 0.733 CA 1.398 16 residues pruned to eliminate duplicates Z: 18 31.142 2.047 1.123 0.829 0.941 0.471 CB 1.389 18 residues pruned to eliminate duplicates Z: 32 26.270 2.002 0.776 0.686 0.903 0.613 CB 1.239 32 residues pruned to eliminate duplicates Z: 30 28.431 2.014 0.753 0.723 1.000 0.759 CB 1.223 30 residues pruned to eliminate duplicates Z: 44 46.495 2.075 1.060 0.754 0.953 0.721 CA 1.387 44 residues pruned to eliminate duplicates Z: 52 48.056 2.094 0.905 0.727 0.980 0.745 CA 1.402 52 residues pruned to eliminate duplicates Z: 54 46.928 2.098 0.903 0.721 0.943 0.660 CA 1.402 54 residues pruned to eliminate duplicates Z: 51 42.670 2.089 0.838 0.716 0.920 0.600 CA 1.405 51 residues pruned to eliminate duplicates Z: 55 46.161 2.058 0.869 0.741 0.944 0.815 CA 1.393 55 residues pruned to eliminate duplicates Z: 28 33.934 2.104 0.929 0.719 0.963 0.741 CA 1.371 28 residues pruned to eliminate duplicates Z: 22 38.158 2.220 0.880 0.817 1.000 0.857 CA 1.515 22 residues pruned to eliminate duplicates Z: 69 49.469 2.061 0.776 0.713 0.956 0.618 CB 1.413 68 residues pruned to eliminate duplicates Z: 20 28.359 2.092 0.779 0.910 1.000 0.789 CA 1.240 20 residues pruned to eliminate duplicates Z: 58 45.141 2.042 0.803 0.720 0.965 0.789 CB 1.379 58 residues pruned to eliminate duplicates Z: 51 46.093 2.112 0.880 0.761 0.940 0.800 CA 1.385 51 residues pruned to eliminate duplicates Z: 39 39.619 2.138 0.751 0.793 0.974 0.711 CA 1.364 39 residues pruned to eliminate duplicates Z: 33 37.363 2.179 0.869 0.671 0.875 0.688 CA 1.583 33 residues pruned to eliminate duplicates Z: 27 32.036 2.157 0.731 0.706 0.962 0.654 CA 1.451 27 residues pruned to eliminate duplicates Z: 66 45.861 2.062 0.756 0.682 0.923 0.708 CB 1.440 66 residues pruned to eliminate duplicates Z: 33 41.098 2.157 0.817 0.733 0.969 0.531 CA 1.551 34 residues pruned to eliminate duplicates Z: 20 34.522 2.113 1.085 0.903 1.000 0.684 CA 1.281 20 residues pruned to eliminate duplicates Z: 69 45.727 2.031 0.792 0.678 0.926 0.588 CB 1.397 69 residues pruned to eliminate duplicates Z: 23 39.876 2.142 1.075 0.789 0.955 0.545 CA 1.555 23 residues pruned to eliminate duplicates Z: 39 41.668 2.141 0.813 0.812 0.974 0.684 CA 1.364 39 residues pruned to eliminate duplicates Z: 36 35.881 2.125 0.851 0.644 0.886 0.486 CB 1.522 36 residues pruned to eliminate duplicates Z: 34 39.148 2.128 0.969 0.669 0.939 0.606 CA 1.481 34 residues pruned to eliminate duplicates Z: 48 49.990 2.151 0.989 0.746 0.936 0.617 CA 1.461 48 residues pruned to eliminate duplicates Z: 64 46.137 2.052 0.795 0.677 0.937 0.571 CA 1.432 64 residues pruned to eliminate duplicates Z: 37 37.085 2.116 0.706 0.710 0.944 0.556 CA 1.498 37 residues pruned to eliminate duplicates Z: 64 47.269 2.099 0.769 0.708 0.921 0.651 CB 1.442 64 residues pruned to eliminate duplicates Z: 63 45.502 2.088 0.780 0.677 0.935 0.645 CB 1.412 63 residues pruned to eliminate duplicates Z: 9 11.651 2.076 0.517 0.590 0.750 0.375 CA 1.600 9 residues pruned to eliminate duplicates Z: 79 47.352 2.058 0.782 0.636 0.897 0.603 CB 1.434 79 residues pruned to eliminate duplicates Z: 9 10.555 2.100 0.409 0.557 0.750 0.375 CB 1.591 9 residues pruned to eliminate duplicates Z: 23 18.695 1.874 0.633 0.538 0.909 0.364 CB 1.380 23 residues pruned to eliminate duplicates Z: 10 14.444 2.069 0.578 0.597 0.889 0.444 CB 1.512 10 residues pruned to eliminate duplicates Z: 10 15.250 2.076 0.350 0.659 1.000 0.556 CB 1.564 10 residues pruned to eliminate duplicates Z: 14 10.126 1.770 0.392 0.604 0.769 0.385 CA 1.343 14 residues pruned to eliminate duplicates Z: 12 11.974 1.875 0.478 0.645 0.818 0.455 CA 1.391 12 residues pruned to eliminate duplicates Z: 10 17.130 2.045 0.621 0.588 1.000 0.444 CB 1.583 10 residues pruned to eliminate duplicates Z: 14 11.478 1.869 0.648 0.542 0.769 0.308 CB 1.289 14 residues pruned to eliminate duplicates 231 residues left after pruning, divided into chains as follows: A: 231 CC for partial structure against native data = 40.59 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.390, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.450, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1825 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 315 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 27.845 2.077 0.918 0.915 1.000 0.846 CA 1.370 B: 18 28.743 2.117 0.764 0.909 1.000 0.824 CA 1.325 15 residues pruned to eliminate duplicates C: 19 33.942 2.145 0.976 0.902 0.944 0.556 CA 1.425 D: 10 19.119 1.999 0.911 0.913 1.000 0.778 CB 1.181 E: 18 30.915 2.215 0.714 0.947 1.000 0.824 CA 1.365 19 residues pruned to eliminate duplicates F: 13 16.133 2.076 0.830 0.420 0.917 0.583 CA 1.453 G: 9 16.953 1.951 0.705 0.778 1.000 0.500 CB 1.409 H: 11 19.839 2.106 0.660 0.888 1.000 0.900 CA 1.294 I: 15 24.000 2.100 0.635 0.914 1.000 0.929 CA 1.321 15 residues pruned to eliminate duplicates J: 13 23.400 2.146 0.761 0.896 0.917 0.667 CB 1.397 14 residues pruned to eliminate duplicates K: 12 17.017 1.976 0.773 0.836 0.909 0.545 CA 1.206 L: 14 13.734 1.965 0.823 0.465 0.923 0.615 CB 1.193 14 residues pruned to eliminate duplicates M: 18 33.892 2.213 0.793 0.912 1.000 0.824 CA 1.467 18 residues pruned to eliminate duplicates N: 11 20.713 2.125 0.630 0.887 1.000 1.000 CA 1.363 11 residues pruned to eliminate duplicates O: 17 34.580 2.173 1.003 0.926 1.000 0.938 CB 1.392 17 residues pruned to eliminate duplicates P: 14 10.932 1.947 0.536 0.428 0.846 0.692 CB 1.292 Q: 17 30.569 2.172 0.749 0.917 1.000 0.875 CA 1.420 17 residues pruned to eliminate duplicates R: 19 31.073 2.142 0.875 0.922 0.944 0.611 CA 1.358 19 residues pruned to eliminate duplicates S: 62 34.874 1.996 0.757 0.517 0.902 0.557 CB 1.389 24 residues pruned to eliminate duplicates T: 9 10.367 1.946 0.179 0.747 0.875 0.250 CB 1.463 9 residues pruned to eliminate duplicates U: 10 13.470 1.947 0.464 0.798 1.000 0.667 CA 1.213 10 residues pruned to eliminate duplicates V: 21 25.246 2.046 0.746 0.859 0.950 0.850 CA 1.224 21 residues pruned to eliminate duplicates W: 12 19.324 2.021 0.562 0.903 1.000 0.727 CA 1.316 12 residues pruned to eliminate duplicates X: 21 9.335 1.855 0.561 0.338 0.750 0.400 CB 1.148 Y: 12 17.246 2.067 0.694 0.806 0.818 0.636 CA 1.389 11 residues pruned to eliminate duplicates Z: 26 19.553 1.864 0.570 0.462 0.960 0.560 CA 1.447 26 residues pruned to eliminate duplicates Z: 22 19.769 1.978 0.528 0.469 1.000 0.524 CA 1.474 22 residues pruned to eliminate duplicates Z: 10 17.189 2.153 0.630 0.883 1.000 0.778 CA 1.181 10 residues pruned to eliminate duplicates Z: 7 7.920 2.087 0.512 0.558 0.667 0.500 CB 1.453 13 residues pruned to eliminate duplicates Z: 12 15.661 2.169 0.766 0.452 0.909 0.636 CB 1.425 12 residues pruned to eliminate duplicates Z: 23 20.581 2.015 0.708 0.510 0.864 0.636 CB 1.462 14 residues pruned to eliminate duplicates Z: 16 24.071 2.081 0.893 0.863 0.933 0.800 CA 1.241 16 residues pruned to eliminate duplicates Z: 32 27.749 1.973 0.884 0.595 0.935 0.484 CB 1.309 30 residues pruned to eliminate duplicates Z: 19 33.339 2.138 0.930 0.915 1.000 0.778 CA 1.346 19 residues pruned to eliminate duplicates Z: 9 17.989 1.999 0.751 0.886 0.875 0.625 CA 1.498 Z: 21 25.525 1.999 0.804 0.635 1.000 0.650 CA 1.394 11 residues pruned to eliminate duplicates Z: 10 12.712 1.856 0.475 0.710 0.889 0.667 CB 1.438 Z: 18 25.050 2.138 0.645 0.567 1.000 0.588 CA 1.619 18 residues pruned to eliminate duplicates Z: 8 11.905 2.073 0.481 0.824 0.714 0.571 CA 1.550 8 residues pruned to eliminate duplicates Z: 11 18.270 2.061 0.419 0.868 1.000 0.600 CA 1.444 11 residues pruned to eliminate duplicates Z: 17 27.401 2.214 0.546 0.929 0.938 0.875 CA 1.494 17 residues pruned to eliminate duplicates Z: 16 10.144 1.754 0.772 0.493 0.733 0.533 CA 1.156 16 residues pruned to eliminate duplicates Z: 15 26.734 2.104 0.758 0.892 1.000 0.857 CA 1.387 15 residues pruned to eliminate duplicates Z: 19 37.545 2.169 1.034 0.935 1.000 0.944 CA 1.398 19 residues pruned to eliminate duplicates Z: 34 24.173 1.930 0.690 0.609 0.879 0.515 CB 1.324 34 residues pruned to eliminate duplicates Z: 51 29.621 1.996 0.723 0.500 0.880 0.520 CB 1.384 51 residues pruned to eliminate duplicates Z: 9 16.545 1.959 0.565 0.876 1.000 0.375 CA 1.387 9 residues pruned to eliminate duplicates Z: 13 12.826 2.007 0.620 0.400 0.917 0.500 CB 1.381 13 residues pruned to eliminate duplicates Z: 9 17.625 2.097 0.681 0.866 1.000 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 11 19.029 2.062 0.630 0.873 1.000 0.900 CA 1.304 12 residues pruned to eliminate duplicates Z: 12 18.904 1.986 0.590 0.893 1.000 0.727 CA 1.296 12 residues pruned to eliminate duplicates Z: 14 17.594 1.938 0.675 0.848 0.846 0.769 CA 1.318 14 residues pruned to eliminate duplicates Z: 12 17.161 2.005 0.623 0.697 0.818 0.545 CA 1.623 12 residues pruned to eliminate duplicates Z: 10 23.959 2.081 0.950 0.910 1.000 0.778 CB 1.395 10 residues pruned to eliminate duplicates Z: 12 18.002 2.008 0.857 0.869 0.909 0.909 CA 1.170 12 residues pruned to eliminate duplicates Z: 12 16.454 1.921 0.971 0.830 0.818 0.727 CB 1.204 12 residues pruned to eliminate duplicates Z: 11 18.026 2.058 0.454 0.918 1.000 0.600 CB 1.343 11 residues pruned to eliminate duplicates Z: 20 38.229 2.069 1.141 0.914 1.000 0.632 CA 1.400 19 residues pruned to eliminate duplicates Z: 11 23.191 2.129 0.671 0.910 1.000 0.600 CB 1.462 11 residues pruned to eliminate duplicates Z: 18 34.908 2.075 1.276 0.890 0.941 0.412 CA 1.371 18 residues pruned to eliminate duplicates Z: 26 14.975 1.874 0.873 0.506 0.800 0.320 CB 1.061 20 residues pruned to eliminate duplicates Z: 25 19.356 1.932 0.748 0.497 0.875 0.542 CB 1.341 25 residues pruned to eliminate duplicates Z: 12 8.502 1.751 0.185 0.705 1.000 0.545 CA 1.026 12 residues pruned to eliminate duplicates Z: 17 21.906 1.947 0.738 0.673 1.000 0.750 CB 1.379 19 residues pruned to eliminate duplicates Z: 13 11.288 1.913 0.536 0.817 0.750 0.583 CB 1.123 13 residues pruned to eliminate duplicates Z: 19 26.837 2.133 0.587 0.915 1.000 0.722 CA 1.321 19 residues pruned to eliminate duplicates Z: 12 16.270 1.921 0.649 0.832 0.909 0.727 CB 1.279 17 residues pruned to eliminate duplicates Z: 10 11.842 1.877 0.454 0.865 0.778 0.556 CA 1.363 10 residues pruned to eliminate duplicates Z: 7 9.807 2.063 0.162 0.606 1.000 0.500 CB 1.509 7 residues pruned to eliminate duplicates Z: 27 7.843 1.669 0.533 0.448 0.731 0.654 CB 0.867 27 residues pruned to eliminate duplicates Z: 16 27.345 2.086 0.726 0.872 1.000 0.400 CB 1.429 16 residues pruned to eliminate duplicates Z: 10 16.554 1.829 0.736 0.886 1.000 0.667 CA 1.254 10 residues pruned to eliminate duplicates Z: 9 12.145 2.057 0.399 0.832 0.875 0.500 CA 1.280 9 residues pruned to eliminate duplicates Z: 8 7.060 1.589 0.288 0.822 0.857 0.429 CA 1.151 8 residues pruned to eliminate duplicates Z: 18 32.063 2.136 1.023 0.937 0.941 0.765 CA 1.330 18 residues pruned to eliminate duplicates Z: 18 23.838 2.031 0.705 0.769 0.941 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 18 19.210 1.872 0.722 0.596 0.941 0.529 CB 1.401 17 residues pruned to eliminate duplicates Z: 12 24.098 2.101 1.023 0.907 0.909 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 8 6.990 1.780 0.153 0.859 0.857 0.286 CB 1.106 8 residues pruned to eliminate duplicates Z: 10 13.234 1.812 0.518 0.877 1.000 0.667 CA 1.165 10 residues pruned to eliminate duplicates Z: 21 18.333 1.952 0.653 0.525 0.800 0.500 CB 1.549 17 residues pruned to eliminate duplicates Z: 6 5.342 1.526 0.374 0.628 0.800 0.800 CB 1.263 Z: 17 30.750 2.195 0.731 0.936 1.000 0.938 CA 1.409 17 residues pruned to eliminate duplicates Z: 12 12.549 1.900 0.481 0.672 0.818 0.636 CB 1.401 10 residues pruned to eliminate duplicates Z: 19 38.215 2.130 1.041 0.922 1.000 0.833 CA 1.457 19 residues pruned to eliminate duplicates Z: 12 16.768 1.939 0.558 0.880 0.909 0.545 CA 1.334 12 residues pruned to eliminate duplicates Z: 20 29.199 2.079 0.939 0.906 1.000 0.842 CA 1.182 20 residues pruned to eliminate duplicates Z: 9 20.462 2.171 0.674 0.695 1.000 0.875 CB 1.666 15 residues pruned to eliminate duplicates Z: 19 38.489 2.145 1.067 0.924 1.000 0.778 CA 1.437 20 residues pruned to eliminate duplicates Z: 12 25.203 2.024 0.942 0.871 1.000 0.636 CA 1.411 12 residues pruned to eliminate duplicates Z: 11 16.094 2.024 0.486 0.867 1.000 1.000 CA 1.238 11 residues pruned to eliminate duplicates Z: 11 17.047 2.101 0.388 0.847 1.000 0.400 CA 1.373 11 residues pruned to eliminate duplicates Z: 13 13.473 2.004 0.658 0.479 0.917 0.750 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 14.865 1.879 0.528 0.899 1.000 0.818 CA 1.116 12 residues pruned to eliminate duplicates Z: 6 7.685 1.798 0.584 0.757 1.000 0.600 CA 0.960 6 residues pruned to eliminate duplicates Z: 15 9.708 1.726 0.452 0.543 0.929 0.643 CB 1.069 Z: 25 23.864 2.100 0.718 0.489 0.917 0.708 CA 1.490 20 residues pruned to eliminate duplicates Z: 39 25.986 2.019 0.676 0.467 0.947 0.553 CB 1.359 25 residues pruned to eliminate duplicates Z: 19 39.997 2.160 1.161 0.914 1.000 0.722 CA 1.428 19 residues pruned to eliminate duplicates Z: 9 11.701 1.950 0.258 0.734 0.875 0.625 CA 1.563 9 residues pruned to eliminate duplicates Z: 6 2.589 1.765 -0.116 0.619 0.600 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 9 5.086 1.558 0.214 0.575 1.000 0.500 CA 0.884 Z: 45 35.390 2.074 0.657 0.739 0.909 0.636 CA 1.378 42 residues pruned to eliminate duplicates Z: 12 19.448 1.986 0.626 0.890 1.000 0.727 CA 1.306 12 residues pruned to eliminate duplicates Z: 30 23.772 2.070 0.627 0.479 0.966 0.621 CA 1.388 30 residues pruned to eliminate duplicates Z: 10 14.672 1.811 0.658 0.862 1.000 0.667 CA 1.196 10 residues pruned to eliminate duplicates Z: 20 23.405 2.098 0.457 0.881 1.000 0.842 CA 1.272 20 residues pruned to eliminate duplicates 7 1.198 1.594 -0.258 0.443 0.833 0.500 CB 0.526 ? Z: 10 6.572 1.691 0.393 0.331 0.778 0.333 CB 1.439 Z: 13 16.847 1.923 0.894 0.871 1.000 0.500 CA 0.974 13 residues pruned to eliminate duplicates Z: 21 18.423 1.925 0.674 0.517 0.900 0.500 CB 1.396 31 residues pruned to eliminate duplicates Z: 25 18.473 1.948 0.599 0.571 0.917 0.583 CA 1.233 25 residues pruned to eliminate duplicates Z: 38 17.830 1.863 0.508 0.428 0.919 0.541 CB 1.223 32 residues pruned to eliminate duplicates Z: 8 7.187 1.766 0.319 0.563 0.857 0.857 CB 1.281 8 residues pruned to eliminate duplicates Z: 15 8.643 1.716 0.457 0.364 0.857 0.357 CB 1.247 15 residues pruned to eliminate duplicates Z: 10 14.663 1.813 0.527 0.802 1.000 0.444 N 1.357 10 residues pruned to eliminate duplicates Z: 19 29.322 2.157 0.852 0.937 1.000 0.889 CA 1.204 19 residues pruned to eliminate duplicates Z: 19 30.969 2.168 0.709 0.940 1.000 0.500 CA 1.368 19 residues pruned to eliminate duplicates Z: 6 3.876 1.742 0.292 0.417 0.600 0.600 CA 1.399 6 residues pruned to eliminate duplicates Z: 12 17.162 2.026 0.647 0.873 1.000 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 14 8.326 1.777 0.420 0.526 0.923 0.769 CB 0.966 15 residues pruned to eliminate duplicates Z: 11 8.015 1.763 0.443 0.612 0.700 0.600 CA 1.279 11 residues pruned to eliminate duplicates Z: 6 4.673 1.771 0.428 0.615 0.800 0.400 CB 0.926 Z: 8 10.231 1.915 0.540 0.674 0.714 0.429 CA 1.563 8 residues pruned to eliminate duplicates Z: 9 13.774 1.886 0.611 0.887 1.000 0.750 CA 1.156 9 residues pruned to eliminate duplicates Z: 20 33.570 2.088 0.998 0.950 1.000 0.684 CA 1.273 20 residues pruned to eliminate duplicates Z: 7 10.416 1.804 0.598 0.801 0.833 0.500 CB 1.360 7 residues pruned to eliminate duplicates Z: 9 19.276 2.007 0.632 0.912 1.000 0.875 CA 1.474 15 residues pruned to eliminate duplicates Z: 6 6.139 1.679 0.319 0.419 1.000 0.600 CA 1.348 Z: 6 5.676 1.875 0.493 0.525 0.800 0.600 CB 1.106 5 residues pruned to eliminate duplicates Z: 9 5.828 1.624 0.408 0.337 0.875 0.375 N 1.229 15 residues pruned to eliminate duplicates Z: 8 11.226 1.789 0.400 0.776 1.000 0.714 CB 1.329 7 residues pruned to eliminate duplicates Z: 16 33.653 2.194 0.987 0.914 1.000 0.867 CA 1.409 16 residues pruned to eliminate duplicates Z: 12 17.109 1.992 0.636 0.772 1.000 0.545 CA 1.244 12 residues pruned to eliminate duplicates Z: 27 16.156 1.902 0.471 0.470 0.923 0.577 CA 1.265 27 residues pruned to eliminate duplicates Z: 37 22.797 1.954 0.651 0.503 0.917 0.667 CB 1.280 37 residues pruned to eliminate duplicates Z: 27 23.363 2.133 0.649 0.484 0.923 0.500 CA 1.435 27 residues pruned to eliminate duplicates Z: 11 6.748 1.628 0.356 0.412 0.900 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 6 4.231 1.785 -0.053 0.571 1.000 0.800 CB 1.045 Z: 10 8.725 1.658 0.295 0.849 1.000 0.556 CA 1.004 10 residues pruned to eliminate duplicates Z: 18 37.903 2.119 1.025 0.953 1.000 0.882 CA 1.475 18 residues pruned to eliminate duplicates Z: 24 15.018 1.878 0.591 0.399 0.870 0.609 CB 1.341 30 residues pruned to eliminate duplicates Z: 13 8.133 1.803 0.284 0.404 0.917 0.500 CB 1.223 13 residues pruned to eliminate duplicates Z: 7 3.311 1.413 0.435 0.704 0.833 0.833 CB 0.664 Z: 10 19.015 2.033 0.597 0.706 1.000 1.000 CA 1.619 10 residues pruned to eliminate duplicates 6 1.428 1.351 0.157 0.460 0.800 0.400 CB 0.532 ? Z: 12 18.400 2.012 0.716 0.851 1.000 0.727 CA 1.190 11 residues pruned to eliminate duplicates Z: 39 27.874 1.928 0.653 0.548 0.921 0.526 CB 1.470 48 residues pruned to eliminate duplicates Z: 12 13.500 1.980 0.808 0.426 0.818 0.455 CA 1.502 13 residues pruned to eliminate duplicates Z: 55 39.511 2.047 0.611 0.739 0.944 0.759 CB 1.393 53 residues pruned to eliminate duplicates Z: 55 43.633 2.074 0.788 0.700 0.944 0.667 CA 1.413 55 residues pruned to eliminate duplicates Z: 13 11.396 2.053 0.603 0.368 0.833 0.417 CA 1.383 13 residues pruned to eliminate duplicates Z: 14 12.291 1.886 0.524 0.648 0.923 0.769 CA 1.119 14 residues pruned to eliminate duplicates Z: 10 11.395 1.826 0.537 0.798 0.889 0.667 CA 1.172 10 residues pruned to eliminate duplicates Z: 16 16.245 1.792 0.601 0.609 0.933 0.333 CA 1.413 16 residues pruned to eliminate duplicates Z: 7 11.141 1.991 0.755 0.614 0.833 0.833 CB 1.403 7 residues pruned to eliminate duplicates Z: 23 20.681 1.948 0.686 0.590 0.909 0.682 CA 1.354 28 residues pruned to eliminate duplicates Z: 7 4.696 1.780 0.367 0.495 0.667 0.333 CB 1.188 7 residues pruned to eliminate duplicates Z: 11 3.822 1.829 0.653 0.218 0.500 0.200 CB 1.113 11 residues pruned to eliminate duplicates Z: 8 9.741 1.891 0.400 0.804 0.857 0.571 CA 1.244 8 residues pruned to eliminate duplicates Z: 20 28.569 2.099 0.930 0.786 0.947 0.842 CA 1.328 20 residues pruned to eliminate duplicates Z: 19 26.061 2.064 0.666 0.884 1.000 0.722 CA 1.291 19 residues pruned to eliminate duplicates Z: 20 17.764 1.841 0.627 0.525 0.947 0.579 CB 1.401 21 residues pruned to eliminate duplicates Z: 8 8.129 1.616 0.462 0.745 0.857 0.571 CA 1.219 8 residues pruned to eliminate duplicates Z: 10 16.406 1.982 0.415 0.704 1.000 0.778 CA 1.620 10 residues pruned to eliminate duplicates Z: 18 38.698 2.223 0.879 0.936 1.000 0.529 CA 1.565 18 residues pruned to eliminate duplicates Z: 8 2.515 1.625 0.140 0.526 0.571 0.571 CB 0.875 Z: 7 6.260 1.594 0.494 0.443 0.833 0.667 CA 1.365 7 residues pruned to eliminate duplicates Z: 11 21.283 2.113 0.720 0.908 1.000 0.400 CB 1.315 11 residues pruned to eliminate duplicates Z: 16 26.971 2.145 0.806 0.930 0.933 0.733 CB 1.347 16 residues pruned to eliminate duplicates Z: 22 6.986 1.698 0.227 0.379 0.857 0.333 CB 0.971 22 residues pruned to eliminate duplicates Z: 22 12.998 1.865 0.360 0.489 0.857 0.429 CB 1.319 22 residues pruned to eliminate duplicates Z: 6 6.816 1.759 0.733 0.783 0.800 0.200 CA 0.974 6 residues pruned to eliminate duplicates Z: 7 4.341 1.761 0.130 0.332 0.833 0.333 N 1.284 Z: 24 15.990 1.937 0.938 0.482 0.826 0.391 CB 1.095 24 residues pruned to eliminate duplicates Z: 12 19.582 1.935 0.635 0.827 1.000 0.818 CB 1.407 12 residues pruned to eliminate duplicates Z: 13 19.131 2.170 0.732 0.465 1.000 0.667 CB 1.523 13 residues pruned to eliminate duplicates Z: 10 12.275 1.723 0.594 0.875 1.000 0.778 CA 1.083 10 residues pruned to eliminate duplicates Z: 17 20.388 1.866 0.605 0.695 1.000 0.562 CA 1.424 17 residues pruned to eliminate duplicates Z: 13 10.683 1.876 0.561 0.453 0.917 0.583 CB 1.205 13 residues pruned to eliminate duplicates Z: 12 7.735 1.640 0.782 0.436 0.636 0.455 CA 1.340 18 residues pruned to eliminate duplicates Z: 19 28.855 2.089 0.836 0.928 1.000 0.667 CA 1.242 19 residues pruned to eliminate duplicates Z: 10 11.257 1.662 0.804 0.521 0.889 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 24 19.373 2.020 0.494 0.405 0.957 0.565 CB 1.546 24 residues pruned to eliminate duplicates Z: 10 6.062 1.739 0.595 0.308 0.778 0.444 CB 1.160 10 residues pruned to eliminate duplicates Z: 19 33.005 2.059 1.040 0.914 0.944 0.722 CA 1.387 19 residues pruned to eliminate duplicates Z: 16 8.921 1.759 0.388 0.416 0.867 0.600 CB 1.188 6 residues pruned to eliminate duplicates 6 1.120 1.111 0.249 0.293 0.800 0.400 CB 0.570 ? Z: 15 9.809 1.773 0.372 0.572 1.000 0.714 CB 1.005 15 residues pruned to eliminate duplicates Z: 13 5.951 1.706 0.256 0.283 0.750 0.333 CB 1.365 13 residues pruned to eliminate duplicates Z: 20 23.699 2.045 0.611 0.923 0.947 0.842 CA 1.224 20 residues pruned to eliminate duplicates Z: 15 10.091 1.795 0.532 0.625 1.000 0.643 CB 0.872 15 residues pruned to eliminate duplicates Z: 32 25.142 2.020 0.680 0.539 0.839 0.387 CB 1.527 32 residues pruned to eliminate duplicates Z: 9 9.602 1.679 0.543 0.845 1.000 1.000 CA 0.975 9 residues pruned to eliminate duplicates Z: 10 15.349 2.111 0.794 0.442 0.889 0.556 CB 1.613 10 residues pruned to eliminate duplicates Z: 20 25.212 2.036 0.619 0.899 0.947 0.842 CA 1.324 20 residues pruned to eliminate duplicates Z: 24 23.284 2.043 0.734 0.625 0.826 0.609 CA 1.475 25 residues pruned to eliminate duplicates Z: 8 11.983 1.822 0.503 0.905 1.000 1.000 CA 1.177 8 residues pruned to eliminate duplicates Z: 16 20.375 2.001 0.660 0.621 1.000 0.600 CB 1.414 16 residues pruned to eliminate duplicates Z: 26 18.319 1.964 0.535 0.391 0.880 0.440 CA 1.550 26 residues pruned to eliminate duplicates Z: 15 9.137 1.665 0.370 0.758 0.857 0.643 CB 0.993 15 residues pruned to eliminate duplicates Z: 10 10.224 1.558 0.867 0.827 1.000 0.667 CB 0.883 10 residues pruned to eliminate duplicates Z: 12 9.672 1.833 0.316 0.569 0.818 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 49 29.164 2.037 0.690 0.491 0.875 0.604 CA 1.410 48 residues pruned to eliminate duplicates Z: 19 11.313 1.769 0.413 0.523 0.944 0.667 CB 1.104 19 residues pruned to eliminate duplicates Z: 25 25.363 2.138 0.730 0.503 0.958 0.583 CB 1.456 25 residues pruned to eliminate duplicates Z: 9 4.976 1.583 0.360 0.593 1.000 0.375 CB 0.747 5 residues pruned to eliminate duplicates Z: 7 6.283 1.846 0.105 0.704 1.000 0.500 CA 1.044 7 residues pruned to eliminate duplicates Z: 16 14.338 1.807 0.636 0.532 1.000 0.733 CA 1.213 16 residues pruned to eliminate duplicates 6 1.077 1.330 0.307 0.278 0.600 0.400 CB 0.593 ? Z: 6 3.126 1.537 0.074 0.298 0.800 0.400 O 1.326 6 residues pruned to eliminate duplicates Z: 52 47.316 2.093 0.847 0.758 0.980 0.706 CA 1.390 52 residues pruned to eliminate duplicates Z: 17 22.671 2.170 0.311 0.935 1.000 1.000 CA 1.388 17 residues pruned to eliminate duplicates Z: 7 6.408 1.610 0.612 0.790 0.833 0.333 CA 0.938 7 residues pruned to eliminate duplicates Z: 12 14.051 1.880 0.428 0.644 1.000 0.636 CB 1.379 12 residues pruned to eliminate duplicates Z: 17 21.771 1.973 0.815 0.609 0.938 0.812 CB 1.462 17 residues pruned to eliminate duplicates Z: 49 26.777 1.913 0.624 0.486 0.917 0.542 CB 1.377 49 residues pruned to eliminate duplicates Z: 35 22.112 1.912 0.590 0.500 0.882 0.529 CB 1.414 35 residues pruned to eliminate duplicates Z: 8 2.582 1.300 0.355 0.329 0.714 0.429 C 0.935 Z: 9 18.339 2.001 0.655 0.895 1.000 0.750 CA 1.403 9 residues pruned to eliminate duplicates Z: 12 7.193 1.577 0.706 0.540 0.727 0.636 CB 1.065 Z: 43 28.004 1.985 0.711 0.507 0.905 0.571 CA 1.396 43 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.646 1.401 1.066 0.286 1.000 0.800 CA 1.110 6 residues pruned to eliminate duplicates Z: 33 27.537 1.970 0.791 0.551 0.906 0.531 CB 1.449 33 residues pruned to eliminate duplicates Z: 30 20.158 1.952 0.530 0.416 0.931 0.517 CB 1.471 30 residues pruned to eliminate duplicates Z: 29 18.892 1.950 0.595 0.368 0.893 0.536 CB 1.481 29 residues pruned to eliminate duplicates Z: 22 11.361 1.770 0.463 0.442 0.857 0.429 CA 1.185 22 residues pruned to eliminate duplicates Z: 20 20.616 2.101 0.665 0.394 0.895 0.474 CB 1.690 20 residues pruned to eliminate duplicates Z: 19 21.873 2.116 0.555 0.451 1.000 0.389 CA 1.648 19 residues pruned to eliminate duplicates Z: 45 24.344 1.991 0.470 0.513 0.932 0.523 CB 1.328 45 residues pruned to eliminate duplicates Z: 30 20.385 1.950 0.647 0.426 0.862 0.517 CB 1.476 30 residues pruned to eliminate duplicates Z: 7 4.286 1.502 0.042 0.497 1.000 0.500 CB 1.121 7 residues pruned to eliminate duplicates Z: 15 14.986 1.970 0.743 0.460 0.857 0.571 CA 1.417 15 residues pruned to eliminate duplicates Z: 14 15.137 2.025 0.671 0.454 0.923 0.538 CB 1.409 14 residues pruned to eliminate duplicates Z: 13 11.500 2.085 0.535 0.368 0.833 0.583 CA 1.434 13 residues pruned to eliminate duplicates Z: 12 15.261 2.244 0.640 0.357 0.909 0.545 CA 1.606 12 residues pruned to eliminate duplicates Z: 12 17.759 2.216 0.758 0.387 1.000 0.636 CA 1.550 12 residues pruned to eliminate duplicates Z: 13 14.893 2.163 0.706 0.411 0.833 0.583 CA 1.535 13 residues pruned to eliminate duplicates Z: 13 9.859 2.097 0.497 0.296 0.833 0.583 CA 1.366 13 residues pruned to eliminate duplicates Z: 12 12.097 2.087 0.820 0.408 0.727 0.455 CA 1.455 11 residues pruned to eliminate duplicates Z: 13 18.770 1.908 0.725 0.792 0.917 0.667 CA 1.390 13 residues pruned to eliminate duplicates Z: 20 19.485 2.021 0.635 0.590 0.842 0.579 CA 1.474 20 residues pruned to eliminate duplicates Z: 25 25.846 2.043 0.752 0.596 0.917 0.583 CA 1.467 25 residues pruned to eliminate duplicates Z: 12 20.193 2.122 0.581 0.882 1.000 0.727 CA 1.314 12 residues pruned to eliminate duplicates Z: 11 22.365 2.168 0.718 0.871 1.000 0.600 CA 1.385 11 residues pruned to eliminate duplicates Z: 20 23.507 2.098 0.763 0.585 0.895 0.526 CA 1.502 20 residues pruned to eliminate duplicates Z: 26 21.536 1.989 0.754 0.549 0.840 0.480 CA 1.401 26 residues pruned to eliminate duplicates Z: 11 25.402 2.171 0.812 0.867 1.000 0.500 CA 1.494 11 residues pruned to eliminate duplicates Z: 23 19.600 2.078 0.458 0.575 0.909 0.545 CA 1.412 23 residues pruned to eliminate duplicates Z: 29 18.169 1.961 0.668 0.458 0.750 0.571 CA 1.461 29 residues pruned to eliminate duplicates Z: 50 26.061 1.940 0.736 0.488 0.837 0.490 CA 1.338 50 residues pruned to eliminate duplicates Z: 11 22.257 2.148 0.816 0.885 1.000 0.800 CA 1.303 11 residues pruned to eliminate duplicates Z: 31 24.349 2.074 0.817 0.499 0.900 0.700 CA 1.312 33 residues pruned to eliminate duplicates Z: 15 19.755 2.059 0.676 0.757 0.857 0.571 CA 1.421 15 residues pruned to eliminate duplicates Z: 20 20.531 1.989 0.745 0.655 0.895 0.579 CA 1.313 20 residues pruned to eliminate duplicates Z: 23 14.852 1.906 0.405 0.508 0.864 0.591 CB 1.358 23 residues pruned to eliminate duplicates Z: 12 13.293 1.993 0.646 0.445 0.909 0.636 CB 1.422 12 residues pruned to eliminate duplicates Z: 22 24.855 2.103 0.678 0.652 0.905 0.667 CA 1.475 22 residues pruned to eliminate duplicates Z: 12 12.695 1.978 0.812 0.436 0.818 0.545 CB 1.394 12 residues pruned to eliminate duplicates Z: 36 28.962 1.934 0.766 0.643 0.914 0.514 CB 1.372 36 residues pruned to eliminate duplicates Z: 27 20.757 1.902 0.852 0.559 0.846 0.462 CA 1.289 27 residues pruned to eliminate duplicates Z: 31 23.465 1.985 0.701 0.594 0.867 0.467 CA 1.339 31 residues pruned to eliminate duplicates Z: 49 26.714 1.984 0.646 0.519 0.833 0.500 CA 1.390 47 residues pruned to eliminate duplicates Z: 10 11.117 1.826 0.529 0.648 1.000 0.333 CA 1.157 10 residues pruned to eliminate duplicates Z: 51 26.435 2.007 0.653 0.474 0.820 0.480 CA 1.411 52 residues pruned to eliminate duplicates Z: 14 10.678 1.703 0.440 0.718 0.923 0.231 CB 1.074 14 residues pruned to eliminate duplicates Z: 32 25.705 1.997 0.713 0.612 0.871 0.613 CA 1.393 32 residues pruned to eliminate duplicates Z: 24 15.652 1.918 0.578 0.494 0.870 0.565 CB 1.247 24 residues pruned to eliminate duplicates Z: 47 29.521 1.953 0.644 0.511 0.957 0.543 CB 1.403 47 residues pruned to eliminate duplicates Z: 31 23.071 2.015 0.621 0.594 0.867 0.500 CB 1.360 31 residues pruned to eliminate duplicates Z: 21 20.787 2.015 0.671 0.533 0.950 0.650 CB 1.407 21 residues pruned to eliminate duplicates Z: 32 22.320 1.959 0.617 0.553 0.903 0.645 CB 1.331 32 residues pruned to eliminate duplicates Z: 50 28.076 1.931 0.623 0.553 0.898 0.551 CA 1.354 50 residues pruned to eliminate duplicates Z: 48 24.078 1.926 0.551 0.491 0.830 0.596 CB 1.429 48 residues pruned to eliminate duplicates Z: 35 22.688 1.902 0.613 0.480 0.941 0.529 CB 1.376 35 residues pruned to eliminate duplicates Z: 17 9.916 1.786 0.369 0.421 0.875 0.438 CB 1.259 17 residues pruned to eliminate duplicates Z: 13 10.232 1.829 0.297 0.451 0.917 0.500 CA 1.428 13 residues pruned to eliminate duplicates Z: 17 12.589 1.829 0.443 0.452 1.000 0.562 CA 1.253 17 residues pruned to eliminate duplicates Z: 9 8.617 1.779 0.328 0.548 1.000 0.375 CA 1.230 9 residues pruned to eliminate duplicates Z: 15 11.526 1.876 0.374 0.428 0.929 0.571 CB 1.387 15 residues pruned to eliminate duplicates Z: 16 9.735 1.766 0.476 0.407 0.867 0.467 CA 1.227 16 residues pruned to eliminate duplicates Z: 16 11.193 1.803 0.485 0.448 0.867 0.533 CA 1.314 16 residues pruned to eliminate duplicates Z: 9 3.125 1.649 0.194 0.203 0.625 0.000 CB 1.277 9 residues pruned to eliminate duplicates Z: 62 30.593 1.958 0.639 0.467 0.918 0.590 CA 1.374 62 residues pruned to eliminate duplicates Z: 12 9.307 1.797 0.569 0.393 0.818 0.182 CB 1.362 12 residues pruned to eliminate duplicates Z: 13 11.859 1.866 0.638 0.389 0.917 0.500 CA 1.375 13 residues pruned to eliminate duplicates Z: 75 35.097 2.001 0.710 0.481 0.878 0.486 CB 1.383 79 residues pruned to eliminate duplicates Z: 12 15.405 1.740 0.944 0.716 1.000 0.727 CA 1.129 12 residues pruned to eliminate duplicates Z: 17 21.030 1.969 0.852 0.631 0.875 0.562 CB 1.457 17 residues pruned to eliminate duplicates Z: 16 24.300 2.042 0.704 0.655 1.000 0.600 CB 1.561 16 residues pruned to eliminate duplicates Z: 42 30.000 2.046 0.630 0.533 0.902 0.537 CB 1.507 42 residues pruned to eliminate duplicates Z: 18 18.559 1.934 0.745 0.576 0.882 0.588 CB 1.405 18 residues pruned to eliminate duplicates Z: 16 22.581 2.018 0.722 0.632 1.000 0.333 CB 1.482 16 residues pruned to eliminate duplicates Z: 17 21.700 1.964 0.731 0.643 1.000 0.625 CB 1.395 17 residues pruned to eliminate duplicates Z: 30 25.745 2.069 0.745 0.471 0.897 0.586 CB 1.520 30 residues pruned to eliminate duplicates Z: 17 23.198 1.977 0.875 0.623 0.938 0.375 CB 1.485 17 residues pruned to eliminate duplicates Z: 28 26.410 2.078 0.698 0.513 0.963 0.593 CB 1.476 28 residues pruned to eliminate duplicates Z: 40 31.077 2.126 0.667 0.515 0.923 0.564 CB 1.498 40 residues pruned to eliminate duplicates Z: 11 13.855 2.150 0.548 0.431 1.000 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 37 18.100 1.995 0.507 0.391 0.806 0.528 CA 1.398 37 residues pruned to eliminate duplicates Z: 37 18.550 1.968 0.410 0.431 0.889 0.500 CA 1.346 37 residues pruned to eliminate duplicates Z: 34 20.718 2.059 0.470 0.457 0.879 0.606 CA 1.418 34 residues pruned to eliminate duplicates Z: 15 10.910 2.047 0.481 0.453 0.786 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 34 24.761 2.062 0.597 0.512 0.909 0.485 CA 1.423 34 residues pruned to eliminate duplicates Z: 26 24.115 2.174 0.665 0.482 0.920 0.560 CA 1.475 26 residues pruned to eliminate duplicates Z: 28 23.214 2.147 0.671 0.472 0.852 0.556 CB 1.504 28 residues pruned to eliminate duplicates Z: 47 27.252 2.022 0.674 0.453 0.870 0.543 CB 1.432 47 residues pruned to eliminate duplicates Z: 27 24.116 2.066 0.828 0.430 0.923 0.500 CA 1.459 27 residues pruned to eliminate duplicates Z: 33 22.592 2.058 0.753 0.439 0.906 0.531 CA 1.301 33 residues pruned to eliminate duplicates Z: 16 17.693 1.981 0.702 0.642 0.933 0.467 CA 1.271 16 residues pruned to eliminate duplicates Z: 16 17.494 2.050 0.677 0.593 0.867 0.467 CA 1.387 16 residues pruned to eliminate duplicates Z: 18 16.246 1.975 0.714 0.496 0.941 0.529 CA 1.242 18 residues pruned to eliminate duplicates Z: 25 18.383 1.953 0.587 0.530 0.875 0.417 CA 1.343 25 residues pruned to eliminate duplicates Z: 41 20.590 1.967 0.524 0.459 0.850 0.450 CA 1.332 41 residues pruned to eliminate duplicates Z: 24 18.666 1.998 0.655 0.542 0.826 0.478 CA 1.368 24 residues pruned to eliminate duplicates Z: 75 38.139 1.982 0.691 0.523 0.932 0.568 CB 1.387 102 residues pruned to eliminate duplicates Z: 13 17.112 1.896 0.807 0.835 1.000 0.667 CA 1.079 13 residues pruned to eliminate duplicates Z: 18 16.655 1.996 0.636 0.567 0.941 0.588 CA 1.232 18 residues pruned to eliminate duplicates Z: 29 19.874 2.067 0.632 0.445 0.857 0.464 CB 1.375 29 residues pruned to eliminate duplicates Z: 20 15.527 2.042 0.636 0.481 0.947 0.421 CA 1.147 20 residues pruned to eliminate duplicates Z: 27 22.564 2.054 0.591 0.485 0.962 0.346 CA 1.429 27 residues pruned to eliminate duplicates Z: 54 28.293 1.989 0.623 0.481 0.906 0.509 CB 1.354 54 residues pruned to eliminate duplicates Z: 19 16.069 1.933 0.629 0.544 0.889 0.278 CA 1.296 19 residues pruned to eliminate duplicates Z: 47 31.174 1.965 0.662 0.596 0.913 0.587 CB 1.407 47 residues pruned to eliminate duplicates Z: 59 29.571 1.976 0.670 0.479 0.897 0.517 CB 1.340 59 residues pruned to eliminate duplicates Z: 17 7.333 1.722 0.522 0.238 0.812 0.438 CB 1.167 17 residues pruned to eliminate duplicates Z: 9 11.598 2.069 0.504 0.310 1.000 0.625 CA 1.626 9 residues pruned to eliminate duplicates Z: 34 25.390 1.976 0.627 0.524 0.909 0.515 CA 1.476 34 residues pruned to eliminate duplicates Z: 48 30.769 2.000 0.504 0.557 0.957 0.660 CB 1.474 48 residues pruned to eliminate duplicates Z: 33 24.545 1.979 0.565 0.554 0.938 0.375 CB 1.419 33 residues pruned to eliminate duplicates Z: 27 22.784 2.046 0.606 0.431 0.923 0.538 CB 1.582 27 residues pruned to eliminate duplicates Z: 27 22.687 2.000 0.546 0.498 0.962 0.500 CA 1.499 27 residues pruned to eliminate duplicates Z: 27 24.023 2.053 0.657 0.460 0.923 0.615 CA 1.562 27 residues pruned to eliminate duplicates Z: 21 22.235 1.986 0.711 0.583 0.900 0.550 CB 1.502 21 residues pruned to eliminate duplicates Z: 33 27.732 2.023 0.715 0.535 0.906 0.531 CA 1.507 33 residues pruned to eliminate duplicates Z: 24 25.197 2.096 0.579 0.556 0.957 0.435 CA 1.572 24 residues pruned to eliminate duplicates Z: 27 26.692 2.023 0.712 0.629 0.923 0.538 CA 1.450 27 residues pruned to eliminate duplicates Z: 32 22.153 1.946 0.625 0.528 0.871 0.419 CA 1.405 32 residues pruned to eliminate duplicates Z: 27 23.144 2.039 0.586 0.541 0.923 0.577 CA 1.460 27 residues pruned to eliminate duplicates Z: 51 36.506 2.074 0.682 0.563 0.920 0.620 CB 1.513 51 residues pruned to eliminate duplicates Z: 35 26.286 1.980 0.642 0.545 0.941 0.559 CB 1.410 35 residues pruned to eliminate duplicates Z: 37 25.585 1.998 0.633 0.547 0.889 0.583 CB 1.404 37 residues pruned to eliminate duplicates Z: 18 16.826 1.899 0.598 0.577 0.882 0.412 CB 1.415 18 residues pruned to eliminate duplicates Z: 48 30.167 1.980 0.571 0.563 0.936 0.532 CB 1.422 48 residues pruned to eliminate duplicates Z: 18 17.942 1.918 0.660 0.575 0.882 0.588 CB 1.440 18 residues pruned to eliminate duplicates Z: 48 29.570 2.013 0.702 0.551 0.872 0.681 CB 1.374 48 residues pruned to eliminate duplicates Z: 17 18.405 1.871 0.747 0.620 0.938 0.750 CB 1.341 17 residues pruned to eliminate duplicates Z: 42 26.591 1.988 0.521 0.566 0.902 0.561 CB 1.427 42 residues pruned to eliminate duplicates Z: 34 27.836 1.992 0.699 0.585 0.939 0.576 CB 1.405 34 residues pruned to eliminate duplicates Z: 49 31.773 1.984 0.650 0.556 0.958 0.479 CB 1.384 49 residues pruned to eliminate duplicates Z: 19 17.072 1.857 0.809 0.552 0.833 0.500 CB 1.367 19 residues pruned to eliminate duplicates Z: 26 24.019 1.994 0.688 0.616 0.920 0.600 CB 1.391 26 residues pruned to eliminate duplicates Z: 34 20.555 1.791 0.694 0.538 0.909 0.455 CB 1.249 34 residues pruned to eliminate duplicates Z: 21 18.783 1.937 0.824 0.579 0.900 0.400 CB 1.225 21 residues pruned to eliminate duplicates Z: 33 23.834 1.983 0.784 0.557 0.875 0.469 CB 1.287 33 residues pruned to eliminate duplicates Z: 63 38.590 2.054 0.776 0.496 0.903 0.403 CB 1.494 63 residues pruned to eliminate duplicates Z: 65 40.376 1.998 0.799 0.540 0.922 0.453 CB 1.465 65 residues pruned to eliminate duplicates Z: 18 17.122 1.911 0.886 0.476 0.824 0.471 CA 1.434 18 residues pruned to eliminate duplicates Z: 11 18.607 2.104 0.610 0.519 1.000 0.700 CB 1.704 11 residues pruned to eliminate duplicates Z: 56 34.095 2.030 0.685 0.488 0.945 0.527 CB 1.440 56 residues pruned to eliminate duplicates Z: 13 14.345 1.990 0.755 0.430 0.833 0.583 CA 1.530 13 residues pruned to eliminate duplicates Z: 13 13.239 1.943 0.657 0.416 0.833 0.583 CA 1.555 13 residues pruned to eliminate duplicates Z: 17 11.818 1.772 0.877 0.400 0.750 0.438 CB 1.316 17 residues pruned to eliminate duplicates Z: 11 16.091 2.064 0.794 0.531 0.900 0.700 CB 1.481 11 residues pruned to eliminate duplicates Z: 50 32.349 2.006 0.731 0.480 0.918 0.531 CB 1.479 50 residues pruned to eliminate duplicates Z: 19 18.123 1.931 0.956 0.430 0.889 0.500 CB 1.369 19 residues pruned to eliminate duplicates Z: 60 34.073 1.989 0.678 0.570 0.864 0.441 CB 1.438 60 residues pruned to eliminate duplicates Z: 66 33.392 1.976 0.708 0.498 0.923 0.462 CB 1.332 66 residues pruned to eliminate duplicates Z: 19 15.894 1.902 0.724 0.475 0.944 0.556 CB 1.241 19 residues pruned to eliminate duplicates Z: 17 23.825 2.099 0.808 0.529 0.938 0.750 CB 1.626 17 residues pruned to eliminate duplicates Z: 49 29.586 2.025 0.798 0.487 0.833 0.521 CB 1.426 49 residues pruned to eliminate duplicates Z: 24 11.367 1.852 0.600 0.372 0.826 0.609 CB 1.110 24 residues pruned to eliminate duplicates Z: 18 9.120 1.849 0.416 0.326 0.765 0.412 CB 1.337 18 residues pruned to eliminate duplicates Z: 41 22.112 1.911 0.602 0.559 0.825 0.675 CB 1.307 41 residues pruned to eliminate duplicates Z: 54 39.807 2.068 0.738 0.720 0.925 0.736 CA 1.348 54 residues pruned to eliminate duplicates Z: 32 28.292 1.991 0.681 0.722 0.968 0.613 CB 1.284 32 residues pruned to eliminate duplicates Z: 35 25.318 1.905 0.706 0.700 0.941 0.735 CB 1.184 35 residues pruned to eliminate duplicates Z: 11 9.138 1.791 0.327 0.615 1.000 1.000 CB 1.090 11 residues pruned to eliminate duplicates Z: 10 12.339 1.766 0.699 0.633 1.000 0.889 CB 1.211 10 residues pruned to eliminate duplicates Z: 53 47.141 2.092 0.881 0.740 0.942 0.788 CA 1.422 53 residues pruned to eliminate duplicates Z: 33 25.207 1.951 0.736 0.652 0.906 0.719 CB 1.260 33 residues pruned to eliminate duplicates Z: 14 11.359 1.805 0.554 0.597 1.000 0.769 CB 1.024 14 residues pruned to eliminate duplicates Z: 34 24.931 1.936 0.626 0.683 0.909 0.788 CA 1.282 34 residues pruned to eliminate duplicates Z: 56 42.851 2.045 0.758 0.722 0.927 0.727 CA 1.418 56 residues pruned to eliminate duplicates Z: 18 12.397 1.808 0.480 0.559 0.941 0.882 CB 1.128 18 residues pruned to eliminate duplicates Z: 38 26.698 1.905 0.717 0.681 0.892 0.676 CB 1.274 38 residues pruned to eliminate duplicates Z: 31 29.158 2.015 0.735 0.741 0.967 0.800 CB 1.269 31 residues pruned to eliminate duplicates Z: 32 26.233 1.990 0.694 0.686 0.935 0.677 CB 1.260 32 residues pruned to eliminate duplicates Z: 40 42.669 2.166 0.816 0.779 0.949 0.846 CA 1.432 40 residues pruned to eliminate duplicates Z: 51 36.258 2.116 0.775 0.634 0.820 0.620 CA 1.468 49 residues pruned to eliminate duplicates Z: 16 27.348 2.157 0.781 0.885 1.000 0.867 CA 1.327 16 residues pruned to eliminate duplicates Z: 30 28.782 2.008 0.818 0.687 0.966 0.828 CB 1.277 30 residues pruned to eliminate duplicates Z: 37 43.735 2.162 1.015 0.794 0.972 0.778 CA 1.330 37 residues pruned to eliminate duplicates Z: 16 21.671 2.121 0.873 0.735 0.933 0.800 CA 1.221 16 residues pruned to eliminate duplicates Z: 17 28.174 2.060 1.099 0.742 1.000 0.625 CA 1.311 17 residues pruned to eliminate duplicates Z: 49 47.033 2.179 0.741 0.763 0.938 0.604 CA 1.511 49 residues pruned to eliminate duplicates Z: 17 25.732 2.105 1.009 0.710 0.938 0.625 CA 1.341 17 residues pruned to eliminate duplicates Z: 29 26.837 1.960 0.753 0.699 0.964 0.607 CA 1.276 29 residues pruned to eliminate duplicates Z: 20 26.675 2.123 0.916 0.739 0.947 0.789 CA 1.282 20 residues pruned to eliminate duplicates Z: 49 50.611 2.175 0.814 0.775 0.938 0.646 CA 1.549 49 residues pruned to eliminate duplicates Z: 63 42.583 2.088 0.655 0.703 0.903 0.710 CA 1.440 63 residues pruned to eliminate duplicates Z: 40 37.066 2.118 0.734 0.803 0.949 0.667 CA 1.307 40 residues pruned to eliminate duplicates Z: 26 37.249 2.202 0.789 0.759 1.000 0.760 CA 1.502 26 residues pruned to eliminate duplicates Z: 50 47.937 2.154 0.770 0.756 0.980 0.612 CA 1.459 52 residues pruned to eliminate duplicates Z: 7 8.038 1.839 0.611 0.378 1.000 0.167 CB 1.261 7 residues pruned to eliminate duplicates Z: 28 30.600 2.155 0.708 0.657 0.926 0.704 CA 1.494 28 residues pruned to eliminate duplicates Z: 34 30.240 2.044 0.535 0.684 1.000 0.636 CA 1.416 34 residues pruned to eliminate duplicates Z: 67 45.160 2.061 0.703 0.689 0.909 0.652 CA 1.465 67 residues pruned to eliminate duplicates Z: 29 28.077 2.074 0.593 0.737 0.964 0.714 CA 1.346 29 residues pruned to eliminate duplicates Z: 53 41.329 2.076 0.700 0.718 0.923 0.615 CA 1.444 53 residues pruned to eliminate duplicates Z: 21 26.691 2.147 0.781 0.717 0.950 0.850 CA 1.350 21 residues pruned to eliminate duplicates Z: 51 45.155 2.150 0.690 0.747 0.960 0.680 CA 1.468 51 residues pruned to eliminate duplicates Z: 25 33.679 2.203 0.788 0.756 0.917 0.750 CA 1.516 25 residues pruned to eliminate duplicates Z: 43 41.512 2.095 0.782 0.781 0.976 0.762 CA 1.372 43 residues pruned to eliminate duplicates Z: 64 46.589 2.097 0.744 0.693 0.905 0.762 CA 1.488 64 residues pruned to eliminate duplicates Z: 43 45.185 2.156 0.883 0.772 0.976 0.738 CA 1.384 43 residues pruned to eliminate duplicates Z: 55 39.657 2.079 0.757 0.678 0.907 0.593 CA 1.382 55 residues pruned to eliminate duplicates Z: 52 49.043 2.161 0.834 0.740 0.922 0.686 CA 1.516 51 residues pruned to eliminate duplicates Z: 18 39.726 2.225 1.194 0.953 0.941 0.471 CA 1.444 18 residues pruned to eliminate duplicates Z: 27 32.586 2.109 0.862 0.688 0.923 0.385 CA 1.484 27 residues pruned to eliminate duplicates Z: 42 49.510 2.144 1.036 0.764 0.951 0.683 CA 1.474 42 residues pruned to eliminate duplicates Z: 66 47.552 2.039 0.798 0.692 0.938 0.600 CB 1.438 66 residues pruned to eliminate duplicates Z: 26 32.219 2.170 0.754 0.724 0.920 0.640 CA 1.504 26 residues pruned to eliminate duplicates Z: 54 46.519 2.065 0.833 0.735 0.981 0.642 CB 1.394 54 residues pruned to eliminate duplicates Z: 65 44.704 2.070 0.781 0.687 0.891 0.672 CB 1.434 65 residues pruned to eliminate duplicates Z: 72 45.114 2.076 0.744 0.651 0.887 0.662 CB 1.448 72 residues pruned to eliminate duplicates Z: 36 36.379 2.129 0.663 0.670 0.943 0.571 CB 1.575 36 residues pruned to eliminate duplicates Z: 11 9.371 1.943 0.101 0.594 0.900 0.400 CB 1.407 11 residues pruned to eliminate duplicates Z: 37 34.191 2.083 0.784 0.671 0.889 0.444 CB 1.473 37 residues pruned to eliminate duplicates Z: 13 9.832 1.977 0.281 0.527 0.833 0.167 CB 1.309 13 residues pruned to eliminate duplicates Z: 10 15.145 2.104 0.578 0.611 0.889 0.222 CB 1.540 10 residues pruned to eliminate duplicates Z: 11 12.318 2.057 0.416 0.625 0.800 0.400 CB 1.485 11 residues pruned to eliminate duplicates Z: 12 10.368 2.006 0.376 0.672 0.727 0.364 CB 1.329 12 residues pruned to eliminate duplicates Z: 9 15.111 1.969 0.430 0.728 1.000 0.250 CB 1.545 9 residues pruned to eliminate duplicates Z: 9 10.201 1.937 0.128 0.715 1.000 0.375 CB 1.358 9 residues pruned to eliminate duplicates Z: 9 14.983 1.973 0.486 0.725 1.000 0.250 CB 1.475 9 residues pruned to eliminate duplicates 208 residues left after pruning, divided into chains as follows: A: 208 CC for partial structure against native data = 36.34 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.399, Connect. = 0.673 for dens.mod. cycle 1 = 0.303, Contrast = 0.460, Connect. = 0.700 for dens.mod. cycle 2 = 0.303, Contrast = 0.555, Connect. = 0.742 for dens.mod. cycle 3 = 0.303, Contrast = 0.553, Connect. = 0.741 for dens.mod. cycle 4 = 0.303, Contrast = 0.561, Connect. = 0.745 for dens.mod. cycle 5 = 0.303, Contrast = 0.560, Connect. = 0.745 for dens.mod. cycle 6 = 0.303, Contrast = 0.564, Connect. = 0.747 for dens.mod. cycle 7 TimeTaking 95.8