null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:54:58 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: ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.ins Phases from ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.phi Native data from ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.hkl Listing output to ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.lst Phases output to ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.phs Poly-Ala trace output to ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 23674 Reflections read from file ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.phi 23674 Reflections read from file ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.hkl 23674 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000288h^2 -0.000345k^2 +0.001368l^2 -0.000886kl -0.000678hl -0.000303hk 772 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 73 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.735 = 0.300, Contrast = 0.348, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.400, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.471, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.489, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.501, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.515, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.519, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2154 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 457 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 62 44.498 2.075 0.985 0.631 0.934 0.689 CB 1.309 B: 36 35.497 2.078 0.842 0.655 0.943 0.714 CB 1.439 36 residues pruned to eliminate duplicates C: 64 51.273 2.008 1.065 0.663 0.952 0.619 CB 1.407 D: 59 49.212 2.081 1.101 0.692 0.948 0.638 CB 1.307 E: 60 54.980 2.030 1.178 0.683 0.966 0.712 CA 1.417 64 residues pruned to eliminate duplicates F: 60 45.881 2.094 0.918 0.645 0.932 0.593 CB 1.394 61 residues pruned to eliminate duplicates G: 36 35.011 2.030 0.943 0.639 0.914 0.457 CA 1.441 36 residues pruned to eliminate duplicates H: 20 32.475 2.041 0.890 0.914 1.000 0.421 CA 1.366 20 residues pruned to eliminate duplicates I: 61 50.175 2.081 1.054 0.669 0.967 0.683 CB 1.341 59 residues pruned to eliminate duplicates J: 20 31.589 2.032 0.952 0.908 0.947 0.632 CA 1.370 20 residues pruned to eliminate duplicates K: 59 50.160 2.111 1.036 0.650 0.966 0.672 CB 1.380 61 residues pruned to eliminate duplicates L: 6 6.836 1.541 0.485 0.826 1.000 0.600 CB 1.008 M: 18 32.358 2.110 0.980 0.936 0.882 0.529 CB 1.482 18 residues pruned to eliminate duplicates N: 15 24.493 2.019 0.981 0.933 1.000 0.786 CA 1.142 15 residues pruned to eliminate duplicates O: 13 28.515 2.042 1.178 0.921 1.000 0.917 CA 1.303 13 residues pruned to eliminate duplicates P: 7 9.277 1.664 0.795 0.812 1.000 0.500 CA 0.966 Q: 61 44.194 2.073 0.867 0.661 0.950 0.700 CB 1.337 61 residues pruned to eliminate duplicates R: 19 35.907 2.097 1.025 0.939 0.944 0.722 CA 1.467 19 residues pruned to eliminate duplicates S: 39 40.638 2.002 1.007 0.666 0.974 0.605 CB 1.446 34 residues pruned to eliminate duplicates T: 19 29.496 2.086 0.861 0.923 0.889 0.722 CA 1.416 19 residues pruned to eliminate duplicates U: 15 21.217 1.955 0.696 0.931 1.000 0.786 CA 1.195 15 residues pruned to eliminate duplicates V: 20 31.556 2.027 1.095 0.895 0.947 0.684 CA 1.289 20 residues pruned to eliminate duplicates W: 19 37.708 2.104 1.196 0.915 0.944 0.333 CA 1.440 19 residues pruned to eliminate duplicates X: 19 30.573 2.065 0.933 0.925 0.889 0.556 CA 1.425 19 residues pruned to eliminate duplicates Y: 16 24.072 1.882 0.896 0.907 1.000 0.733 CA 1.238 14 residues pruned to eliminate duplicates Z: 12 16.929 1.890 0.805 0.655 1.000 0.636 CA 1.294 Z: 15 23.544 2.042 0.819 0.896 0.929 0.714 CA 1.307 15 residues pruned to eliminate duplicates Z: 12 8.298 1.599 0.900 0.322 0.909 0.545 CB 1.101 Z: 12 18.277 2.012 0.871 0.536 1.000 0.545 CA 1.413 Z: 19 37.896 2.106 1.035 0.933 1.000 0.667 CB 1.454 19 residues pruned to eliminate duplicates Z: 8 12.580 1.923 1.161 0.509 0.857 0.571 CA 1.323 Z: 78 46.967 1.981 0.871 0.616 0.922 0.636 CA 1.403 73 residues pruned to eliminate duplicates Z: 41 42.057 1.990 1.143 0.617 0.950 0.625 CB 1.469 41 residues pruned to eliminate duplicates Z: 8 10.745 1.785 1.048 0.540 0.857 0.429 CB 1.246 Z: 15 21.130 1.904 0.824 0.932 1.000 0.500 CA 1.135 15 residues pruned to eliminate duplicates Z: 21 30.015 2.022 0.840 0.887 0.950 0.650 CA 1.369 21 residues pruned to eliminate duplicates Z: 8 6.829 1.776 0.738 0.466 0.714 0.429 N 1.212 8 residues pruned to eliminate duplicates Z: 20 33.826 2.021 1.105 0.920 0.947 0.526 CA 1.356 20 residues pruned to eliminate duplicates Z: 20 23.057 1.890 0.641 0.922 1.000 0.947 CA 1.200 Z: 10 8.784 1.683 1.127 0.410 0.778 0.556 CB 1.156 Z: 21 30.806 1.956 0.933 0.897 0.950 0.500 CA 1.372 21 residues pruned to eliminate duplicates Z: 10 8.157 1.801 0.728 0.363 0.889 0.444 CA 1.139 7 residues pruned to eliminate duplicates Z: 8 6.187 1.775 -0.046 0.759 1.000 1.000 CB 1.097 Z: 57 39.902 1.988 0.857 0.650 0.946 0.625 CB 1.326 20 residues pruned to eliminate duplicates Z: 18 24.554 2.082 0.572 0.926 1.000 0.941 CA 1.276 18 residues pruned to eliminate duplicates Z: 48 43.025 2.113 0.986 0.656 0.936 0.766 CB 1.382 48 residues pruned to eliminate duplicates Z: 19 34.797 2.103 0.935 0.931 1.000 0.722 CB 1.408 19 residues pruned to eliminate duplicates Z: 28 26.340 2.028 0.825 0.634 0.889 0.630 CB 1.359 27 residues pruned to eliminate duplicates Z: 32 21.015 1.973 0.845 0.531 0.839 0.516 CB 1.199 32 residues pruned to eliminate duplicates Z: 18 28.216 2.057 0.866 0.903 0.941 0.706 CA 1.351 18 residues pruned to eliminate duplicates Z: 7 7.051 1.856 -0.086 0.701 1.000 0.833 CB 1.413 7 residues pruned to eliminate duplicates Z: 62 34.547 1.949 0.691 0.609 0.934 0.656 CB 1.295 62 residues pruned to eliminate duplicates Z: 50 41.287 2.025 1.005 0.580 0.959 0.531 CB 1.403 50 residues pruned to eliminate duplicates Z: 43 29.290 1.954 0.808 0.585 0.905 0.452 CA 1.303 43 residues pruned to eliminate duplicates Z: 60 52.526 2.064 1.177 0.661 0.932 0.627 CA 1.406 60 residues pruned to eliminate duplicates Z: 6 11.134 1.806 0.771 0.819 1.000 0.800 CB 1.180 Z: 9 4.799 1.753 -0.109 0.477 0.875 0.625 CB 1.271 Z: 17 31.821 2.147 0.955 0.936 0.938 0.625 CA 1.408 17 residues pruned to eliminate duplicates Z: 21 29.626 1.961 0.820 0.938 1.000 0.500 CA 1.291 21 residues pruned to eliminate duplicates Z: 8 18.511 1.988 0.992 0.719 1.000 0.857 CA 1.449 Z: 15 23.714 1.919 0.847 0.930 1.000 0.714 CA 1.251 15 residues pruned to eliminate duplicates Z: 59 46.403 2.031 0.964 0.699 0.931 0.638 CB 1.367 59 residues pruned to eliminate duplicates Z: 61 42.201 1.962 0.910 0.678 0.950 0.683 CB 1.300 57 residues pruned to eliminate duplicates Z: 20 33.987 2.005 1.033 0.947 0.947 0.737 CB 1.396 20 residues pruned to eliminate duplicates Z: 9 7.796 1.655 0.533 0.620 1.000 0.625 CB 0.970 7 residues pruned to eliminate duplicates Z: 19 18.406 1.983 0.317 0.904 0.944 0.944 CA 1.253 19 residues pruned to eliminate duplicates Z: 28 24.663 2.006 0.951 0.627 0.889 0.593 CB 1.211 28 residues pruned to eliminate duplicates Z: 21 28.820 1.959 0.825 0.906 1.000 0.750 CA 1.282 21 residues pruned to eliminate duplicates Z: 16 22.440 1.832 0.990 0.874 1.000 0.267 CB 1.156 16 residues pruned to eliminate duplicates Z: 20 13.236 1.834 0.564 0.451 0.842 0.684 CB 1.322 19 residues pruned to eliminate duplicates Z: 21 16.753 1.798 0.960 0.476 0.850 0.550 CB 1.281 8 residues pruned to eliminate duplicates Z: 8 12.667 1.798 1.214 0.476 0.857 0.429 CB 1.437 8 residues pruned to eliminate duplicates Z: 63 52.261 2.023 1.071 0.693 0.984 0.742 CA 1.350 63 residues pruned to eliminate duplicates Z: 61 37.775 1.970 0.829 0.636 0.933 0.617 CB 1.277 61 residues pruned to eliminate duplicates Z: 19 30.050 2.038 0.782 0.928 0.944 0.500 CA 1.447 19 residues pruned to eliminate duplicates Z: 13 15.819 1.989 0.833 0.479 0.833 0.417 CB 1.535 13 residues pruned to eliminate duplicates Z: 24 15.678 1.882 0.609 0.572 0.870 0.739 CB 1.158 24 residues pruned to eliminate duplicates Z: 13 11.244 1.838 0.711 0.447 0.917 0.500 CA 1.189 13 residues pruned to eliminate duplicates Z: 20 26.260 2.015 0.651 0.931 1.000 0.737 CA 1.265 20 residues pruned to eliminate duplicates Z: 8 7.865 1.751 1.096 0.602 0.714 0.571 CA 1.029 8 residues pruned to eliminate duplicates Z: 13 17.903 1.924 0.978 0.588 0.917 0.583 CA 1.362 13 residues pruned to eliminate duplicates Z: 20 32.059 2.033 0.956 0.914 0.947 0.526 CA 1.381 20 residues pruned to eliminate duplicates Z: 15 18.932 1.872 0.781 0.906 1.000 0.786 CA 1.080 15 residues pruned to eliminate duplicates Z: 13 14.356 1.884 0.807 0.456 1.000 0.500 CA 1.274 13 residues pruned to eliminate duplicates Z: 15 17.344 1.891 0.830 0.892 0.786 0.500 CA 1.225 15 residues pruned to eliminate duplicates Z: 24 25.165 2.018 0.809 0.737 0.957 0.348 CB 1.215 24 residues pruned to eliminate duplicates Z: 11 11.899 1.718 0.703 0.614 0.800 0.800 CA 1.443 9 residues pruned to eliminate duplicates Z: 20 24.620 1.988 0.891 0.900 0.895 0.737 CA 1.200 20 residues pruned to eliminate duplicates Z: 9 9.157 1.678 1.182 0.552 0.750 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 11.306 1.850 0.687 0.515 1.000 0.750 CA 1.262 9 residues pruned to eliminate duplicates Z: 15 23.031 2.018 0.730 0.931 1.000 0.857 CA 1.232 15 residues pruned to eliminate duplicates Z: 8 8.193 1.629 0.270 0.856 1.000 0.857 CA 1.104 Z: 17 19.864 1.775 0.861 0.914 0.938 0.688 CA 1.134 17 residues pruned to eliminate duplicates Z: 14 19.405 1.811 0.674 0.923 1.000 0.846 CB 1.248 12 residues pruned to eliminate duplicates Z: 56 51.440 2.089 1.025 0.673 0.982 0.745 CB 1.424 56 residues pruned to eliminate duplicates Z: 10 14.093 1.782 0.891 0.729 0.889 0.778 CB 1.276 8 residues pruned to eliminate duplicates Z: 12 19.581 1.979 1.061 0.550 0.909 0.636 CA 1.516 12 residues pruned to eliminate duplicates Z: 13 18.184 1.873 0.546 0.927 1.000 0.833 CA 1.270 13 residues pruned to eliminate duplicates Z: 15 12.786 1.840 0.790 0.402 0.857 0.500 CA 1.342 9 residues pruned to eliminate duplicates Z: 14 9.801 1.780 0.612 0.294 0.923 0.615 CA 1.293 14 residues pruned to eliminate duplicates Z: 15 13.684 1.781 0.868 0.463 0.857 0.357 CB 1.332 15 residues pruned to eliminate duplicates Z: 19 27.924 1.986 0.762 0.927 1.000 0.833 CA 1.318 19 residues pruned to eliminate duplicates Z: 13 20.667 1.998 0.621 0.923 1.000 0.833 CA 1.294 13 residues pruned to eliminate duplicates Z: 62 50.713 2.037 1.049 0.672 0.967 0.705 CB 1.372 62 residues pruned to eliminate duplicates Z: 70 47.551 2.006 1.014 0.596 0.942 0.594 CB 1.373 70 residues pruned to eliminate duplicates Z: 9 9.914 1.673 0.741 0.522 1.000 0.625 CA 1.178 9 residues pruned to eliminate duplicates Z: 23 17.620 1.872 0.675 0.606 0.864 0.545 CB 1.254 23 residues pruned to eliminate duplicates Z: 21 34.494 1.960 1.140 0.938 0.950 0.650 CA 1.346 21 residues pruned to eliminate duplicates Z: 12 17.554 1.903 1.045 0.541 1.000 0.364 CA 1.307 12 residues pruned to eliminate duplicates Z: 15 23.566 1.939 0.990 0.933 1.000 0.786 CA 1.139 15 residues pruned to eliminate duplicates Z: 9 9.217 1.791 0.946 0.489 0.750 0.500 CA 1.260 9 residues pruned to eliminate duplicates Z: 50 35.866 2.023 0.909 0.571 0.918 0.633 CA 1.349 50 residues pruned to eliminate duplicates Z: 60 50.996 2.048 1.029 0.709 0.983 0.661 CB 1.344 60 residues pruned to eliminate duplicates Z: 16 22.229 1.731 0.936 0.898 0.933 0.400 CB 1.313 16 residues pruned to eliminate duplicates Z: 8 15.799 1.975 1.090 0.742 1.000 0.714 CB 1.165 7 residues pruned to eliminate duplicates Z: 43 38.155 2.076 0.948 0.634 0.952 0.714 CB 1.348 43 residues pruned to eliminate duplicates Z: 21 18.617 2.004 0.780 0.621 0.900 0.500 CB 1.157 21 residues pruned to eliminate duplicates Z: 13 13.519 1.892 0.582 0.557 1.000 0.583 CA 1.234 13 residues pruned to eliminate duplicates Z: 19 33.687 2.090 0.917 0.920 1.000 0.833 CA 1.396 19 residues pruned to eliminate duplicates Z: 10 6.462 1.741 0.371 0.398 0.778 0.444 CA 1.293 10 residues pruned to eliminate duplicates Z: 61 49.422 2.062 1.025 0.704 0.950 0.633 CB 1.336 61 residues pruned to eliminate duplicates Z: 20 28.563 1.969 0.797 0.909 0.947 0.789 CA 1.388 20 residues pruned to eliminate duplicates Z: 20 25.604 2.014 0.609 0.919 0.947 0.789 CA 1.348 20 residues pruned to eliminate duplicates Z: 16 23.350 1.916 0.831 0.929 1.000 0.867 CA 1.202 16 residues pruned to eliminate duplicates Z: 11 16.138 1.937 0.968 0.556 1.000 0.500 CA 1.267 11 residues pruned to eliminate duplicates Z: 56 35.513 1.917 0.926 0.594 0.909 0.509 CB 1.303 56 residues pruned to eliminate duplicates Z: 12 16.623 1.885 0.541 0.896 1.000 0.909 CB 1.235 12 residues pruned to eliminate duplicates Z: 27 26.047 1.973 0.936 0.618 0.923 0.538 CB 1.296 27 residues pruned to eliminate duplicates Z: 14 17.548 1.839 0.825 0.882 0.923 0.538 CA 1.136 14 residues pruned to eliminate duplicates Z: 10 8.135 1.571 0.922 0.449 0.889 0.444 N 1.065 Z: 13 12.934 1.807 0.882 0.511 0.917 0.500 CA 1.185 13 residues pruned to eliminate duplicates Z: 13 11.230 1.916 0.564 0.493 0.833 0.500 CA 1.307 14 residues pruned to eliminate duplicates Z: 61 41.165 1.981 0.920 0.652 0.933 0.733 CB 1.300 61 residues pruned to eliminate duplicates Z: 15 14.450 1.760 0.475 0.862 1.000 0.643 CA 1.092 15 residues pruned to eliminate duplicates Z: 37 40.754 2.100 0.959 0.708 0.944 0.694 CB 1.447 37 residues pruned to eliminate duplicates Z: 19 29.654 1.983 1.067 0.911 0.889 0.611 CA 1.359 19 residues pruned to eliminate duplicates Z: 14 20.087 1.988 0.657 0.924 1.000 0.769 CA 1.187 14 residues pruned to eliminate duplicates Z: 19 34.200 2.068 0.956 0.920 1.000 0.611 CA 1.404 19 residues pruned to eliminate duplicates Z: 20 32.038 2.055 0.943 0.898 0.947 0.632 CA 1.391 20 residues pruned to eliminate duplicates Z: 61 47.743 2.048 0.984 0.655 0.933 0.583 CB 1.407 61 residues pruned to eliminate duplicates Z: 7 3.845 1.656 0.013 0.473 1.000 0.500 CB 0.961 Z: 18 10.075 1.794 0.431 0.434 0.824 0.235 CA 1.237 18 residues pruned to eliminate duplicates Z: 17 25.026 1.959 0.827 0.933 0.875 0.375 CA 1.394 17 residues pruned to eliminate duplicates Z: 15 17.327 1.847 0.883 0.845 0.786 0.143 CB 1.260 15 residues pruned to eliminate duplicates Z: 20 12.681 1.759 0.740 0.462 0.842 0.526 CA 1.174 19 residues pruned to eliminate duplicates Z: 7 3.714 1.514 0.778 0.275 0.667 0.333 CA 1.089 Z: 21 26.355 1.974 0.645 0.915 1.000 0.800 CA 1.282 21 residues pruned to eliminate duplicates Z: 16 24.079 1.881 0.918 0.914 1.000 0.667 CA 1.219 16 residues pruned to eliminate duplicates Z: 14 16.798 1.816 0.741 0.899 0.923 0.692 CA 1.141 14 residues pruned to eliminate duplicates Z: 12 4.797 1.690 0.236 0.298 0.818 0.455 CB 1.060 7 residues pruned to eliminate duplicates Z: 21 26.647 1.950 0.672 0.942 1.000 0.900 CA 1.267 21 residues pruned to eliminate duplicates Z: 37 30.054 1.909 0.935 0.630 0.917 0.528 CB 1.309 37 residues pruned to eliminate duplicates Z: 15 23.854 1.951 1.012 0.912 1.000 0.786 CB 1.150 15 residues pruned to eliminate duplicates Z: 19 27.918 2.142 0.636 0.924 0.944 0.778 CA 1.396 19 residues pruned to eliminate duplicates Z: 50 30.701 1.901 0.820 0.580 0.959 0.612 CB 1.224 50 residues pruned to eliminate duplicates Z: 12 25.106 2.086 1.021 0.908 1.000 0.455 CB 1.275 13 residues pruned to eliminate duplicates Z: 17 25.342 2.062 0.624 0.930 0.938 0.688 CB 1.411 17 residues pruned to eliminate duplicates Z: 21 27.340 1.909 0.808 0.907 1.000 0.900 CA 1.258 21 residues pruned to eliminate duplicates Z: 13 17.840 1.739 0.720 0.904 1.000 0.250 CB 1.226 13 residues pruned to eliminate duplicates Z: 20 24.829 2.026 0.457 0.908 1.000 0.737 CA 1.370 20 residues pruned to eliminate duplicates Z: 18 26.059 2.065 0.775 0.921 0.882 0.647 CA 1.375 18 residues pruned to eliminate duplicates Z: 19 23.447 1.919 0.670 0.925 1.000 0.833 CA 1.210 19 residues pruned to eliminate duplicates Z: 30 30.726 2.028 1.046 0.637 0.931 0.586 CB 1.299 30 residues pruned to eliminate duplicates Z: 55 45.054 2.001 0.922 0.683 0.981 0.667 CB 1.372 57 residues pruned to eliminate duplicates Z: 14 12.950 1.876 0.774 0.454 0.846 0.538 CA 1.337 14 residues pruned to eliminate duplicates Z: 8 6.985 1.593 0.412 0.825 1.000 0.857 CB 0.886 8 residues pruned to eliminate duplicates Z: 47 40.979 2.096 0.969 0.597 0.935 0.630 CB 1.427 47 residues pruned to eliminate duplicates Z: 18 25.362 2.051 0.662 0.902 0.941 0.765 CA 1.367 18 residues pruned to eliminate duplicates Z: 7 9.210 1.938 0.509 0.857 0.833 0.833 CA 1.137 7 residues pruned to eliminate duplicates Z: 15 25.822 1.996 0.847 0.914 1.000 0.643 CA 1.323 15 residues pruned to eliminate duplicates Z: 8 2.766 1.564 1.045 0.432 0.714 0.286 CB 0.491 8 residues pruned to eliminate duplicates Z: 42 30.301 1.969 0.968 0.527 0.902 0.537 CB 1.318 42 residues pruned to eliminate duplicates Z: 19 28.524 2.070 0.751 0.936 0.944 0.778 CA 1.368 19 residues pruned to eliminate duplicates Z: 6 2.187 1.603 0.515 0.433 0.600 0.600 CB 0.720 6 residues pruned to eliminate duplicates Z: 7 8.756 1.715 0.505 0.839 1.000 0.667 CB 1.034 7 residues pruned to eliminate duplicates Z: 15 21.071 1.861 0.894 0.922 0.929 0.500 CB 1.210 15 residues pruned to eliminate duplicates Z: 11 18.943 1.992 0.679 0.913 1.000 0.500 CA 1.268 10 residues pruned to eliminate duplicates Z: 8 7.079 1.612 1.274 0.546 0.714 0.429 CB 0.977 Z: 20 30.956 2.060 0.941 0.934 1.000 0.947 CA 1.239 20 residues pruned to eliminate duplicates Z: 58 48.611 2.088 0.943 0.674 0.965 0.579 CB 1.401 58 residues pruned to eliminate duplicates Z: 10 5.144 1.672 -0.079 0.611 0.889 0.667 CB 1.128 9 residues pruned to eliminate duplicates Z: 15 25.495 1.906 0.912 0.918 1.000 0.643 CA 1.319 15 residues pruned to eliminate duplicates Z: 15 21.244 1.929 0.656 0.920 1.000 0.929 CA 1.251 15 residues pruned to eliminate duplicates Z: 8 8.626 1.715 0.718 0.572 0.857 0.571 CA 1.204 8 residues pruned to eliminate duplicates Z: 6 11.963 1.752 0.645 0.857 1.000 0.800 CB 1.368 5 residues pruned to eliminate duplicates Z: 61 49.019 2.059 1.051 0.669 0.967 0.600 CB 1.325 61 residues pruned to eliminate duplicates Z: 12 19.908 2.021 0.638 0.894 0.909 0.455 CB 1.431 12 residues pruned to eliminate duplicates Z: 8 8.472 1.845 1.024 0.596 0.714 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 12 19.774 1.919 0.913 0.904 1.000 0.909 CB 1.157 12 residues pruned to eliminate duplicates Z: 55 39.431 1.967 1.009 0.663 0.907 0.648 CB 1.286 55 residues pruned to eliminate duplicates Z: 13 19.768 1.919 0.666 0.864 1.000 0.750 CA 1.309 13 residues pruned to eliminate duplicates Z: 43 37.650 2.047 0.936 0.686 0.952 0.476 CA 1.297 43 residues pruned to eliminate duplicates Z: 12 10.512 1.889 0.612 0.326 0.818 0.364 CB 1.539 12 residues pruned to eliminate duplicates Z: 9 12.626 1.683 1.191 0.505 1.000 0.625 CA 1.204 9 residues pruned to eliminate duplicates Z: 63 43.784 1.998 1.019 0.615 0.935 0.597 CB 1.321 63 residues pruned to eliminate duplicates Z: 15 18.788 1.986 0.617 0.909 1.000 0.786 CA 1.109 15 residues pruned to eliminate duplicates Z: 21 27.571 1.939 0.910 0.882 0.900 0.600 CA 1.338 21 residues pruned to eliminate duplicates Z: 20 33.219 2.035 1.073 0.919 0.895 0.526 CA 1.423 20 residues pruned to eliminate duplicates Z: 20 22.332 1.984 0.611 0.925 0.947 0.947 CA 1.187 20 residues pruned to eliminate duplicates Z: 9 13.837 1.808 0.771 0.613 1.000 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 19 21.094 2.013 0.441 0.915 1.000 0.778 CA 1.212 19 residues pruned to eliminate duplicates Z: 19 27.489 1.910 0.827 0.922 1.000 0.389 CA 1.305 19 residues pruned to eliminate duplicates Z: 18 26.306 1.958 0.884 0.923 0.941 0.529 CA 1.291 18 residues pruned to eliminate duplicates Z: 16 22.496 1.936 0.962 0.853 0.933 0.733 CB 1.211 16 residues pruned to eliminate duplicates Z: 60 51.592 2.054 1.007 0.705 0.949 0.712 CB 1.424 60 residues pruned to eliminate duplicates Z: 12 21.179 1.979 0.747 0.919 0.909 0.455 CB 1.431 12 residues pruned to eliminate duplicates Z: 9 3.482 1.596 0.664 0.350 0.750 0.500 CB 0.727 9 residues pruned to eliminate duplicates Z: 14 11.038 1.856 0.170 0.926 0.923 0.923 CA 1.071 14 residues pruned to eliminate duplicates Z: 38 27.663 1.976 0.922 0.591 0.946 0.649 CB 1.160 38 residues pruned to eliminate duplicates Z: 20 18.315 1.871 0.548 0.911 0.947 0.789 CA 1.085 20 residues pruned to eliminate duplicates Z: 17 26.963 1.957 0.831 0.910 1.000 0.625 CA 1.335 17 residues pruned to eliminate duplicates Z: 7 6.044 1.660 0.707 0.722 0.833 0.500 CB 0.855 7 residues pruned to eliminate duplicates Z: 21 23.545 1.951 0.504 0.930 1.000 0.900 CA 1.255 21 residues pruned to eliminate duplicates Z: 12 20.674 2.018 0.694 0.907 1.000 0.636 CA 1.296 12 residues pruned to eliminate duplicates Z: 22 31.259 1.880 1.008 0.890 0.952 0.476 CA 1.365 22 residues pruned to eliminate duplicates Z: 6 4.155 1.606 0.017 0.384 1.000 0.400 CB 1.287 Z: 61 50.565 2.079 1.042 0.684 0.933 0.633 CB 1.391 61 residues pruned to eliminate duplicates Z: 64 44.353 2.025 1.014 0.617 0.921 0.571 CB 1.332 64 residues pruned to eliminate duplicates Z: 15 16.329 1.855 0.555 0.852 0.857 0.786 CA 1.306 15 residues pruned to eliminate duplicates Z: 62 43.693 1.973 0.970 0.640 0.967 0.525 CB 1.304 61 residues pruned to eliminate duplicates Z: 13 18.385 1.897 0.703 0.931 0.917 0.500 CB 1.252 13 residues pruned to eliminate duplicates Z: 7 7.058 1.785 1.198 0.540 0.667 0.667 CA 1.059 7 residues pruned to eliminate duplicates Z: 13 12.564 1.763 0.594 0.436 1.000 0.583 CA 1.378 13 residues pruned to eliminate duplicates Z: 19 32.643 2.045 1.081 0.932 0.944 0.389 CB 1.337 19 residues pruned to eliminate duplicates Z: 16 23.013 1.824 1.097 0.893 1.000 0.533 CB 1.115 16 residues pruned to eliminate duplicates Z: 17 21.125 1.987 0.549 0.920 1.000 0.875 CA 1.208 17 residues pruned to eliminate duplicates Z: 18 22.922 1.909 0.786 0.918 0.941 0.765 CA 1.222 18 residues pruned to eliminate duplicates Z: 24 18.375 1.834 0.827 0.619 0.913 0.565 CB 1.119 23 residues pruned to eliminate duplicates Z: 21 23.037 1.900 0.779 0.855 0.850 0.650 CA 1.323 21 residues pruned to eliminate duplicates Z: 11 7.927 1.756 0.461 0.359 0.900 0.500 CA 1.263 11 residues pruned to eliminate duplicates Z: 23 27.156 1.996 1.032 0.707 1.000 0.500 CB 1.183 23 residues pruned to eliminate duplicates Z: 59 46.762 2.071 0.985 0.678 0.931 0.672 CB 1.362 59 residues pruned to eliminate duplicates Z: 17 21.167 1.968 0.542 0.940 1.000 0.688 CA 1.212 17 residues pruned to eliminate duplicates Z: 9 7.704 1.681 0.446 0.547 0.875 0.750 CA 1.223 9 residues pruned to eliminate duplicates Z: 51 41.739 2.067 0.891 0.698 0.940 0.720 CB 1.341 51 residues pruned to eliminate duplicates Z: 10 8.151 1.646 0.354 0.646 0.889 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 8 3.399 1.688 -0.004 0.553 0.714 0.714 CB 1.016 Z: 7 6.883 1.441 0.656 0.750 1.000 0.500 CA 0.942 7 residues pruned to eliminate duplicates Z: 9 6.190 1.428 0.401 0.772 0.875 0.750 CA 0.982 8 residues pruned to eliminate duplicates Z: 15 12.973 1.831 0.702 0.802 0.857 0.214 CB 0.997 15 residues pruned to eliminate duplicates Z: 13 19.651 1.910 0.689 0.918 1.000 0.833 CB 1.240 13 residues pruned to eliminate duplicates Z: 18 22.851 1.951 0.815 0.902 0.882 0.706 CA 1.265 18 residues pruned to eliminate duplicates Z: 10 5.609 1.741 0.143 0.557 1.000 0.556 CB 0.889 8 residues pruned to eliminate duplicates Z: 20 34.514 2.044 1.015 0.931 1.000 0.947 CA 1.344 20 residues pruned to eliminate duplicates Z: 16 18.945 1.741 1.003 0.624 0.933 0.733 N 1.337 11 residues pruned to eliminate duplicates Z: 9 6.986 1.579 0.240 0.639 1.000 0.750 CA 1.108 9 residues pruned to eliminate duplicates Z: 13 20.149 1.860 0.889 0.923 0.917 0.333 CB 1.269 13 residues pruned to eliminate duplicates Z: 11 14.279 1.780 0.690 0.682 0.900 0.800 N 1.411 Z: 9 10.118 1.676 0.988 0.650 0.875 0.750 CB 1.067 9 residues pruned to eliminate duplicates Z: 8 2.979 1.578 0.075 0.449 0.857 0.571 CB 0.816 8 residues pruned to eliminate duplicates Z: 21 26.897 1.953 0.704 0.886 1.000 0.550 CA 1.304 21 residues pruned to eliminate duplicates Z: 30 29.935 2.048 1.024 0.639 0.931 0.655 CA 1.264 30 residues pruned to eliminate duplicates Z: 23 18.515 1.908 0.797 0.552 0.909 0.273 CB 1.204 23 residues pruned to eliminate duplicates Z: 13 21.484 2.062 0.868 0.935 0.917 0.333 CA 1.224 13 residues pruned to eliminate duplicates Z: 7 10.408 1.928 1.106 0.543 0.833 0.667 CB 1.204 7 residues pruned to eliminate duplicates Z: 33 41.016 2.039 1.035 0.753 0.969 0.625 CA 1.440 33 residues pruned to eliminate duplicates Z: 19 26.460 2.006 0.658 0.921 1.000 0.778 CA 1.319 19 residues pruned to eliminate duplicates Z: 12 5.864 1.804 0.187 0.332 0.727 0.364 CB 1.364 12 residues pruned to eliminate duplicates Z: 23 22.390 1.916 0.924 0.640 0.955 0.545 CB 1.190 23 residues pruned to eliminate duplicates Z: 20 23.919 1.940 0.669 0.901 0.895 0.579 CA 1.352 20 residues pruned to eliminate duplicates Z: 8 8.287 1.488 0.738 0.713 1.000 0.857 CA 0.999 7 residues pruned to eliminate duplicates Z: 60 48.251 2.067 1.004 0.692 0.966 0.729 CB 1.317 60 residues pruned to eliminate duplicates Z: 8 7.356 1.758 0.215 0.891 1.000 0.857 CA 0.936 7 residues pruned to eliminate duplicates Z: 13 11.440 1.815 0.854 0.509 0.833 0.667 CA 1.167 13 residues pruned to eliminate duplicates Z: 11 5.147 1.681 -0.011 0.664 1.000 0.800 CB 0.841 11 residues pruned to eliminate duplicates Z: 11 12.898 1.804 0.860 0.513 0.900 0.500 CA 1.333 11 residues pruned to eliminate duplicates Z: 19 19.830 1.911 0.460 0.914 1.000 0.889 CA 1.184 19 residues pruned to eliminate duplicates Z: 7 5.619 1.635 0.274 0.744 0.833 0.667 CA 1.063 7 residues pruned to eliminate duplicates Z: 19 25.062 1.884 0.794 0.903 0.944 0.556 CA 1.319 19 residues pruned to eliminate duplicates Z: 12 18.272 1.882 0.810 0.840 0.909 0.636 CB 1.328 12 residues pruned to eliminate duplicates Z: 15 21.318 1.891 0.740 0.901 0.929 0.643 CA 1.331 15 residues pruned to eliminate duplicates Z: 62 47.705 2.060 0.979 0.725 0.951 0.672 CB 1.286 62 residues pruned to eliminate duplicates Z: 56 44.738 1.967 1.012 0.607 0.982 0.600 CB 1.402 65 residues pruned to eliminate duplicates Z: 61 37.841 1.970 0.809 0.643 0.917 0.617 CB 1.308 61 residues pruned to eliminate duplicates Z: 16 22.807 1.921 0.977 0.902 0.933 0.733 CA 1.185 16 residues pruned to eliminate duplicates Z: 7 5.621 1.481 0.734 0.363 0.833 0.833 N 1.243 7 residues pruned to eliminate duplicates Z: 62 39.098 1.951 0.838 0.629 0.951 0.525 CB 1.301 62 residues pruned to eliminate duplicates Z: 8 9.962 1.654 0.563 0.751 0.857 0.714 CB 1.358 8 residues pruned to eliminate duplicates Z: 7 2.399 1.426 0.481 0.343 0.500 0.333 CB 1.101 Z: 20 31.208 2.002 0.882 0.927 1.000 0.842 CA 1.331 20 residues pruned to eliminate duplicates Z: 24 24.329 1.896 0.884 0.709 0.957 0.696 CB 1.228 24 residues pruned to eliminate duplicates Z: 10 3.483 1.595 0.302 0.243 0.667 0.444 CB 1.128 8 residues pruned to eliminate duplicates Z: 11 5.839 1.615 0.436 0.300 0.700 0.400 C 1.421 11 residues pruned to eliminate duplicates Z: 12 5.629 1.566 0.540 0.298 0.818 0.545 CB 1.077 7 residues pruned to eliminate duplicates Z: 21 28.412 1.980 0.849 0.871 0.950 0.500 CB 1.333 21 residues pruned to eliminate duplicates Z: 48 37.773 2.083 0.920 0.707 0.915 0.681 CB 1.248 48 residues pruned to eliminate duplicates Z: 18 20.854 1.920 0.649 0.893 0.941 0.588 CA 1.219 18 residues pruned to eliminate duplicates Z: 17 23.221 1.906 0.731 0.897 0.938 0.625 CA 1.344 17 residues pruned to eliminate duplicates Z: 14 6.586 1.694 -0.007 0.550 0.923 0.538 CB 1.119 9 residues pruned to eliminate duplicates Z: 31 28.616 2.034 1.021 0.570 0.900 0.500 CB 1.320 31 residues pruned to eliminate duplicates Z: 15 12.679 1.882 0.186 0.895 1.000 0.929 CA 1.088 15 residues pruned to eliminate duplicates Z: 8 7.095 1.479 0.595 0.822 0.857 0.429 CA 1.003 Z: 61 48.191 2.038 1.033 0.639 0.950 0.650 CA 1.388 61 residues pruned to eliminate duplicates Z: 13 20.449 1.925 0.824 0.862 0.917 0.250 CB 1.347 13 residues pruned to eliminate duplicates Z: 10 3.705 1.545 0.369 0.316 0.556 0.333 O 1.288 Z: 9 4.885 1.599 -0.023 0.636 0.875 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 18 25.787 1.915 0.850 0.924 0.941 0.647 CA 1.317 18 residues pruned to eliminate duplicates Z: 68 43.542 2.005 0.832 0.618 0.970 0.478 CB 1.336 70 residues pruned to eliminate duplicates Z: 6 12.242 1.792 1.058 0.660 1.000 0.800 CA 1.280 6 residues pruned to eliminate duplicates Z: 8 3.318 1.620 -0.221 0.506 0.857 0.571 CB 1.153 Z: 28 22.908 1.881 0.789 0.594 0.963 0.667 CB 1.243 28 residues pruned to eliminate duplicates Z: 7 7.904 1.864 1.306 0.312 0.667 0.500 N 1.387 7 residues pruned to eliminate duplicates Z: 14 17.662 1.882 0.909 0.601 0.923 0.538 CA 1.341 14 residues pruned to eliminate duplicates Z: 8 6.280 1.706 0.250 0.390 0.857 0.429 C 1.460 Z: 10 7.458 1.681 1.092 0.408 0.778 0.556 CA 1.001 10 residues pruned to eliminate duplicates Z: 17 27.501 1.931 0.812 0.910 1.000 0.250 CA 1.393 17 residues pruned to eliminate duplicates Z: 13 19.599 1.860 0.678 0.918 1.000 0.833 CB 1.279 13 residues pruned to eliminate duplicates Z: 20 30.022 2.019 0.839 0.932 0.947 0.737 CA 1.368 20 residues pruned to eliminate duplicates Z: 9 12.003 1.792 0.712 0.649 1.000 0.750 CA 1.204 8 residues pruned to eliminate duplicates Z: 14 10.245 1.754 0.557 0.432 1.000 0.615 CA 1.117 14 residues pruned to eliminate duplicates Z: 16 23.591 1.787 1.063 0.878 1.000 0.533 CA 1.199 16 residues pruned to eliminate duplicates Z: 7 3.863 1.727 0.233 0.270 0.833 0.500 CB 1.154 Z: 6 8.663 1.908 0.531 0.801 0.800 0.400 CB 1.274 6 residues pruned to eliminate duplicates Z: 9 9.565 1.854 0.597 0.682 0.750 0.500 CB 1.289 9 residues pruned to eliminate duplicates Z: 61 56.055 2.065 1.179 0.700 0.950 0.600 CB 1.411 63 residues pruned to eliminate duplicates Z: 13 16.726 1.835 0.543 0.887 1.000 0.750 CB 1.229 13 residues pruned to eliminate duplicates Z: 12 6.590 1.437 0.353 0.348 1.000 0.364 CB 1.205 12 residues pruned to eliminate duplicates Z: 19 40.411 2.104 1.143 0.942 1.000 0.611 CA 1.465 19 residues pruned to eliminate duplicates Z: 9 4.306 1.629 0.042 0.727 0.875 0.875 CB 0.836 8 residues pruned to eliminate duplicates Z: 23 21.491 1.950 0.825 0.554 0.955 0.591 CA 1.279 23 residues pruned to eliminate duplicates Z: 13 13.943 1.701 0.867 0.595 1.000 0.667 CA 1.158 13 residues pruned to eliminate duplicates Z: 54 44.683 2.036 0.943 0.674 0.981 0.604 CB 1.347 54 residues pruned to eliminate duplicates Z: 6 5.049 1.775 -0.028 0.482 1.000 0.800 CB 1.332 Z: 64 46.410 2.014 1.009 0.641 0.937 0.730 CA 1.353 64 residues pruned to eliminate duplicates Z: 18 32.317 2.033 1.096 0.911 0.941 0.412 CA 1.385 18 residues pruned to eliminate duplicates Z: 27 25.034 2.007 0.805 0.606 0.962 0.615 CB 1.274 29 residues pruned to eliminate duplicates Z: 13 24.015 2.033 0.894 0.928 1.000 0.417 CA 1.261 13 residues pruned to eliminate duplicates Z: 13 16.370 1.816 0.828 0.915 0.917 0.667 CB 1.098 13 residues pruned to eliminate duplicates Z: 47 39.086 2.038 0.981 0.626 0.935 0.609 CB 1.356 47 residues pruned to eliminate duplicates Z: 8 5.089 1.454 0.558 0.764 0.857 0.714 CB 0.783 8 residues pruned to eliminate duplicates Z: 12 15.286 1.809 0.853 0.810 0.909 0.636 CB 1.155 12 residues pruned to eliminate duplicates Z: 19 25.361 1.992 0.649 0.921 1.000 0.833 CA 1.280 19 residues pruned to eliminate duplicates Z: 61 44.309 2.000 1.042 0.681 0.900 0.567 CB 1.318 61 residues pruned to eliminate duplicates Z: 7 3.768 1.445 0.233 0.303 1.000 0.500 C 1.075 6 residues pruned to eliminate duplicates Z: 13 24.577 2.040 1.006 0.912 1.000 0.750 CA 1.227 13 residues pruned to eliminate duplicates Z: 12 8.820 1.877 0.702 0.504 0.818 0.545 CB 1.013 12 residues pruned to eliminate duplicates Z: 12 16.623 1.933 0.980 0.499 1.000 0.545 CA 1.311 Z: 14 8.504 1.733 0.791 0.285 0.769 0.385 CB 1.258 14 residues pruned to eliminate duplicates Z: 7 3.594 1.629 0.298 0.245 0.833 0.667 CA 1.118 7 residues pruned to eliminate duplicates Z: 7 6.520 1.605 0.520 0.879 1.000 0.833 CA 0.791 7 residues pruned to eliminate duplicates Z: 21 27.244 1.942 0.777 0.899 0.950 0.700 CA 1.328 21 residues pruned to eliminate duplicates Z: 27 20.279 1.888 0.707 0.559 0.923 0.423 CB 1.263 27 residues pruned to eliminate duplicates Z: 11 6.757 1.603 0.602 0.362 0.800 0.500 CA 1.205 Z: 10 3.104 1.400 0.681 0.241 0.667 0.556 CA 0.890 10 residues pruned to eliminate duplicates Z: 15 19.341 1.844 0.744 0.930 0.929 0.571 CA 1.210 15 residues pruned to eliminate duplicates Z: 9 13.885 1.912 0.842 0.648 0.875 0.750 CA 1.387 9 residues pruned to eliminate duplicates Z: 13 19.666 1.874 0.726 0.901 1.000 0.833 CB 1.253 13 residues pruned to eliminate duplicates Z: 13 23.551 2.036 1.275 0.527 1.000 0.833 CB 1.429 13 residues pruned to eliminate duplicates Z: 7 8.261 1.469 0.621 0.887 1.000 1.000 CA 1.020 7 residues pruned to eliminate duplicates Z: 42 37.610 2.030 0.925 0.609 0.976 0.659 CA 1.389 42 residues pruned to eliminate duplicates Z: 14 20.543 1.998 0.834 0.904 1.000 0.846 CA 1.107 14 residues pruned to eliminate duplicates Z: 69 45.660 1.966 0.941 0.631 0.971 0.574 CB 1.322 122 residues pruned to eliminate duplicates Z: 13 20.368 1.965 1.016 0.544 1.000 0.833 CA 1.422 25 residues pruned to eliminate duplicates Z: 8 3.806 1.615 -0.030 0.461 1.000 0.429 N 0.956 8 residues pruned to eliminate duplicates Z: 6 2.726 1.204 0.415 0.477 0.800 0.400 O 0.916 Z: 6 3.240 1.314 -0.151 0.733 1.000 1.000 N 1.053 Z: 16 20.005 1.838 0.805 0.898 1.000 0.267 CB 1.114 16 residues pruned to eliminate duplicates Z: 14 6.398 1.510 0.117 0.671 1.000 0.615 CB 0.898 10 residues pruned to eliminate duplicates Z: 7 8.488 1.828 0.372 0.680 1.000 1.000 CA 1.171 7 residues pruned to eliminate duplicates Z: 7 2.761 1.514 -0.318 0.532 1.000 0.833 CB 1.058 Z: 44 35.874 2.002 0.786 0.667 0.977 0.698 CB 1.342 44 residues pruned to eliminate duplicates Z: 18 20.394 1.917 0.938 0.685 0.882 0.706 CB 1.274 288 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 6 D: 81 E: 79 F: 83 G: 18 CC for partial structure against native data = 38.66 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.357, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.416, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.502, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.511, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.521, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.525, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.532, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.535, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2323 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 439 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 66 33.097 1.846 0.775 0.572 0.908 0.615 CB 1.288 B: 62 52.847 2.076 1.010 0.701 1.000 0.639 CA 1.350 C: 78 56.093 2.033 1.003 0.678 0.961 0.584 CB 1.387 62 residues pruned to eliminate duplicates D: 18 24.447 2.107 1.031 0.533 0.824 0.588 CA 1.629 E: 33 33.668 2.015 0.852 0.737 0.938 0.781 CA 1.375 33 residues pruned to eliminate duplicates F: 43 28.714 1.855 0.871 0.623 0.881 0.667 CB 1.290 43 residues pruned to eliminate duplicates G: 19 32.853 2.171 0.917 0.921 0.889 0.667 CA 1.473 6 residues pruned to eliminate duplicates H: 59 55.111 2.159 0.960 0.699 1.000 0.552 CB 1.426 29 residues pruned to eliminate duplicates I: 34 38.032 2.038 0.935 0.706 0.970 0.727 CA 1.435 34 residues pruned to eliminate duplicates J: 19 24.885 2.065 0.892 0.853 0.778 0.333 CA 1.426 19 residues pruned to eliminate duplicates K: 15 12.899 1.875 0.547 0.465 0.857 0.357 CA 1.436 15 residues pruned to eliminate duplicates L: 62 34.948 1.898 0.786 0.585 0.918 0.590 CA 1.326 65 residues pruned to eliminate duplicates M: 17 13.157 1.768 0.696 0.482 0.875 0.500 CB 1.277 N: 49 41.196 2.085 0.959 0.589 0.917 0.729 CA 1.458 49 residues pruned to eliminate duplicates O: 8 7.990 1.757 0.874 0.414 0.857 0.571 CB 1.171 8 residues pruned to eliminate duplicates P: 18 17.445 1.944 0.875 0.414 0.882 0.706 CB 1.440 18 residues pruned to eliminate duplicates Q: 19 34.573 2.146 0.881 0.939 0.944 0.556 CA 1.485 19 residues pruned to eliminate duplicates R: 18 14.901 1.861 0.513 0.842 0.941 0.824 CA 1.017 18 residues pruned to eliminate duplicates S: 19 32.276 2.128 0.790 0.921 0.944 0.722 CA 1.489 19 residues pruned to eliminate duplicates T: 17 26.497 1.990 0.762 0.897 1.000 0.375 CA 1.352 17 residues pruned to eliminate duplicates U: 9 6.005 1.884 0.027 0.506 0.875 0.625 CB 1.247 V: 20 27.990 2.082 0.667 0.902 0.947 0.526 CA 1.393 20 residues pruned to eliminate duplicates W: 19 25.615 2.109 0.626 0.933 1.000 0.833 CA 1.229 19 residues pruned to eliminate duplicates X: 15 19.322 2.051 0.407 0.917 1.000 0.714 CA 1.263 15 residues pruned to eliminate duplicates Y: 15 23.030 2.023 0.879 0.857 0.929 0.429 CA 1.285 15 residues pruned to eliminate duplicates Z: 16 25.364 1.931 0.828 0.855 1.000 0.733 CB 1.369 16 residues pruned to eliminate duplicates Z: 33 24.546 1.942 0.751 0.556 0.938 0.500 CA 1.289 33 residues pruned to eliminate duplicates Z: 19 33.900 2.196 0.908 0.933 0.944 0.667 CA 1.409 19 residues pruned to eliminate duplicates Z: 19 35.406 2.073 1.035 0.911 1.000 0.444 CA 1.402 19 residues pruned to eliminate duplicates Z: 20 31.620 2.107 0.881 0.901 1.000 0.579 CA 1.306 20 residues pruned to eliminate duplicates Z: 8 8.275 1.661 0.505 0.671 0.857 0.571 CA 1.245 Z: 20 23.223 2.042 0.504 0.904 1.000 0.842 CA 1.235 20 residues pruned to eliminate duplicates Z: 14 23.093 1.980 0.922 0.925 1.000 0.769 CA 1.181 Z: 49 47.435 2.085 0.980 0.710 0.979 0.625 CA 1.399 49 residues pruned to eliminate duplicates Z: 21 25.369 1.945 0.891 0.838 0.850 0.550 CA 1.356 21 residues pruned to eliminate duplicates Z: 12 27.737 2.151 0.974 0.909 1.000 0.636 CA 1.397 14 residues pruned to eliminate duplicates Z: 13 22.062 2.096 0.789 0.892 0.917 0.750 CA 1.332 13 residues pruned to eliminate duplicates Z: 12 12.254 1.947 0.581 0.542 0.818 0.545 CB 1.407 16 residues pruned to eliminate duplicates Z: 18 30.779 2.109 0.983 0.911 0.941 0.529 CA 1.344 18 residues pruned to eliminate duplicates Z: 11 10.809 1.938 0.938 0.496 0.800 0.500 CB 1.142 Z: 61 50.667 2.125 0.938 0.678 0.967 0.567 CB 1.394 61 residues pruned to eliminate duplicates Z: 11 6.434 1.794 0.547 0.254 1.000 0.300 CA 0.972 7 residues pruned to eliminate duplicates Z: 14 29.240 2.092 1.004 0.921 1.000 0.769 CA 1.362 14 residues pruned to eliminate duplicates Z: 37 31.308 1.955 0.907 0.642 0.917 0.556 CB 1.338 Z: 60 50.716 2.142 0.949 0.672 0.966 0.593 CA 1.397 60 residues pruned to eliminate duplicates Z: 16 23.553 2.071 0.710 0.939 0.933 0.600 CA 1.278 16 residues pruned to eliminate duplicates Z: 61 42.671 2.017 0.829 0.658 0.950 0.600 CB 1.357 37 residues pruned to eliminate duplicates Z: 20 21.652 2.054 0.880 0.646 1.000 0.421 CB 1.123 20 residues pruned to eliminate duplicates Z: 13 12.708 1.906 0.602 0.515 0.917 0.500 CA 1.291 13 residues pruned to eliminate duplicates Z: 13 10.081 1.629 0.634 0.573 0.917 0.667 CA 1.112 Z: 11 16.145 1.909 0.977 0.485 1.000 0.700 CA 1.374 11 residues pruned to eliminate duplicates Z: 22 20.179 1.817 0.938 0.554 0.905 0.667 CB 1.312 Z: 64 49.285 2.129 0.911 0.640 0.937 0.651 CB 1.429 66 residues pruned to eliminate duplicates Z: 19 19.003 1.778 0.687 0.920 0.944 0.556 CB 1.113 19 residues pruned to eliminate duplicates Z: 21 25.513 1.999 0.696 0.909 0.900 0.550 CA 1.327 21 residues pruned to eliminate duplicates Z: 22 19.514 1.928 0.581 0.810 0.905 0.524 CA 1.178 22 residues pruned to eliminate duplicates Z: 20 28.717 2.093 0.737 0.938 0.947 0.737 CA 1.331 20 residues pruned to eliminate duplicates Z: 14 26.503 2.038 0.878 0.919 1.000 0.692 CB 1.353 14 residues pruned to eliminate duplicates Z: 17 21.181 2.065 0.441 0.933 1.000 0.812 CA 1.241 17 residues pruned to eliminate duplicates Z: 9 11.668 1.734 0.895 0.567 0.875 0.625 CB 1.344 Z: 14 16.407 1.915 0.491 0.874 0.846 0.538 CA 1.372 14 residues pruned to eliminate duplicates Z: 18 19.926 1.953 0.557 0.882 1.000 0.882 CB 1.150 18 residues pruned to eliminate duplicates Z: 20 25.799 2.028 0.695 0.898 1.000 0.842 CA 1.232 20 residues pruned to eliminate duplicates Z: 16 23.322 1.911 0.744 0.813 1.000 0.667 CA 1.376 16 residues pruned to eliminate duplicates Z: 17 25.350 1.908 0.833 0.867 1.000 0.438 CA 1.326 17 residues pruned to eliminate duplicates Z: 18 26.614 2.088 0.753 0.929 0.824 0.353 CA 1.499 18 residues pruned to eliminate duplicates Z: 10 15.058 1.868 0.965 0.642 0.889 0.667 CB 1.346 Z: 19 32.364 2.167 0.850 0.940 0.944 0.389 CA 1.399 19 residues pruned to eliminate duplicates Z: 14 20.721 1.963 0.541 0.893 0.923 0.615 CB 1.477 12 residues pruned to eliminate duplicates Z: 61 42.782 2.059 0.748 0.654 0.933 0.667 CB 1.424 61 residues pruned to eliminate duplicates Z: 18 25.565 2.022 0.629 0.933 1.000 0.471 CA 1.314 18 residues pruned to eliminate duplicates Z: 11 3.644 1.547 0.158 0.293 0.900 0.500 CB 0.902 Z: 7 7.743 1.829 0.319 0.623 1.000 0.833 CB 1.166 Z: 18 26.238 2.005 0.767 0.933 0.882 0.588 CB 1.421 18 residues pruned to eliminate duplicates Z: 20 29.168 2.021 0.923 0.913 0.895 0.474 CA 1.362 20 residues pruned to eliminate duplicates Z: 11 14.121 2.040 0.817 0.601 0.900 0.500 CA 1.216 12 residues pruned to eliminate duplicates Z: 18 24.953 1.982 0.837 0.920 0.882 0.647 CA 1.327 18 residues pruned to eliminate duplicates Z: 13 7.353 1.679 0.431 0.368 0.833 0.333 CB 1.222 13 residues pruned to eliminate duplicates Z: 15 22.680 1.970 0.747 0.888 1.000 0.643 CA 1.268 15 residues pruned to eliminate duplicates Z: 15 22.511 1.984 0.606 0.895 1.000 0.643 CA 1.354 15 residues pruned to eliminate duplicates Z: 19 14.600 1.942 0.680 0.363 0.889 0.611 CA 1.375 19 residues pruned to eliminate duplicates Z: 19 32.945 2.177 0.842 0.924 1.000 0.722 CA 1.360 19 residues pruned to eliminate duplicates Z: 61 36.159 1.921 0.812 0.680 0.917 0.617 CB 1.240 61 residues pruned to eliminate duplicates Z: 75 48.329 2.091 0.898 0.602 0.905 0.554 CA 1.419 75 residues pruned to eliminate duplicates Z: 46 34.980 1.998 0.887 0.589 0.933 0.578 CB 1.361 46 residues pruned to eliminate duplicates Z: 66 50.503 2.030 0.975 0.647 0.969 0.615 CB 1.405 66 residues pruned to eliminate duplicates Z: 15 13.170 1.901 0.775 0.475 0.786 0.500 CA 1.362 15 residues pruned to eliminate duplicates Z: 14 21.816 1.957 0.461 0.913 1.000 0.385 CA 1.498 14 residues pruned to eliminate duplicates Z: 17 19.640 2.037 0.448 0.900 1.000 0.875 CA 1.189 17 residues pruned to eliminate duplicates Z: 10 4.329 1.487 0.137 0.519 0.889 0.667 CB 0.942 Z: 24 15.436 1.819 0.667 0.500 0.870 0.522 CB 1.221 22 residues pruned to eliminate duplicates Z: 7 11.724 1.675 0.589 0.852 1.000 0.833 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 2.326 1.681 0.007 0.410 0.667 0.500 CB 0.925 Z: 20 22.528 1.757 0.824 0.920 1.000 0.579 CA 1.136 20 residues pruned to eliminate duplicates Z: 15 16.274 1.921 0.510 0.894 1.000 0.857 CA 1.076 15 residues pruned to eliminate duplicates Z: 29 24.222 2.024 0.824 0.586 0.893 0.607 CB 1.278 29 residues pruned to eliminate duplicates Z: 19 21.937 2.132 0.635 0.906 0.889 0.722 CA 1.187 19 residues pruned to eliminate duplicates Z: 19 20.780 1.863 0.592 0.889 1.000 0.833 CA 1.190 19 residues pruned to eliminate duplicates Z: 11 19.152 2.096 0.899 0.702 0.900 0.900 CA 1.406 11 residues pruned to eliminate duplicates Z: 29 25.227 2.058 0.824 0.598 0.857 0.500 CB 1.349 29 residues pruned to eliminate duplicates Z: 12 18.582 2.005 0.649 0.922 0.818 0.545 CB 1.456 12 residues pruned to eliminate duplicates Z: 13 24.864 2.049 0.644 0.916 1.000 0.667 CA 1.505 13 residues pruned to eliminate duplicates Z: 61 36.440 1.906 0.834 0.582 0.933 0.583 CB 1.332 62 residues pruned to eliminate duplicates Z: 12 22.639 2.010 1.010 0.886 0.909 0.364 CA 1.341 12 residues pruned to eliminate duplicates Z: 9 17.653 2.096 1.171 0.551 0.875 0.625 CA 1.491 11 residues pruned to eliminate duplicates Z: 13 20.832 2.037 0.567 0.911 0.917 0.250 CB 1.456 13 residues pruned to eliminate duplicates Z: 7 7.532 1.738 0.288 0.816 1.000 0.333 CA 1.044 Z: 9 8.176 1.821 0.779 0.515 0.750 0.625 CA 1.173 6 residues pruned to eliminate duplicates Z: 20 24.451 2.029 0.602 0.910 1.000 0.789 CA 1.224 20 residues pruned to eliminate duplicates Z: 45 39.732 2.083 0.730 0.698 0.955 0.568 CB 1.453 45 residues pruned to eliminate duplicates Z: 9 14.417 1.895 0.716 0.696 1.000 0.750 N 1.311 10 residues pruned to eliminate duplicates Z: 9 9.737 1.713 0.484 0.652 0.875 0.750 CA 1.344 8 residues pruned to eliminate duplicates Z: 14 10.343 1.820 0.611 0.511 0.846 0.538 CA 1.144 14 residues pruned to eliminate duplicates Z: 8 9.580 1.659 0.589 0.687 1.000 0.571 CA 1.157 8 residues pruned to eliminate duplicates Z: 9 16.801 1.887 0.910 0.695 1.000 0.875 N 1.379 9 residues pruned to eliminate duplicates Z: 49 42.625 2.061 0.909 0.638 0.958 0.729 CA 1.433 49 residues pruned to eliminate duplicates Z: 18 21.457 2.046 0.525 0.924 0.882 0.588 CA 1.327 18 residues pruned to eliminate duplicates Z: 14 27.220 2.042 0.873 0.939 1.000 0.462 CA 1.373 14 residues pruned to eliminate duplicates Z: 14 14.481 1.867 0.530 0.903 0.923 0.692 CA 1.086 14 residues pruned to eliminate duplicates Z: 15 19.961 1.792 0.554 0.934 1.000 0.643 CA 1.336 15 residues pruned to eliminate duplicates Z: 12 23.660 2.012 0.691 0.920 1.000 0.182 CB 1.477 12 residues pruned to eliminate duplicates Z: 10 3.930 1.433 0.188 0.450 0.778 0.444 CB 1.042 Z: 58 42.128 2.068 0.817 0.641 0.895 0.614 CB 1.455 58 residues pruned to eliminate duplicates Z: 14 13.302 1.896 0.720 0.472 0.846 0.615 CA 1.375 14 residues pruned to eliminate duplicates Z: 19 21.326 2.013 0.352 0.938 1.000 0.889 CA 1.284 19 residues pruned to eliminate duplicates Z: 64 48.484 2.111 0.919 0.633 0.952 0.571 CB 1.397 64 residues pruned to eliminate duplicates Z: 62 37.890 1.982 0.754 0.605 0.902 0.590 CB 1.402 62 residues pruned to eliminate duplicates Z: 12 25.709 2.163 0.919 0.919 1.000 0.636 CA 1.316 12 residues pruned to eliminate duplicates Z: 20 33.662 2.085 0.906 0.935 1.000 0.579 CA 1.354 20 residues pruned to eliminate duplicates Z: 20 25.093 1.967 0.637 0.904 1.000 0.789 CA 1.274 20 residues pruned to eliminate duplicates Z: 14 7.252 1.743 0.295 0.315 0.846 0.385 CB 1.293 19 residues pruned to eliminate duplicates Z: 16 18.310 2.053 0.483 0.920 1.000 0.733 CA 1.094 16 residues pruned to eliminate duplicates Z: 63 44.998 2.053 0.841 0.642 0.935 0.629 CA 1.415 63 residues pruned to eliminate duplicates Z: 14 18.122 1.941 0.737 0.830 0.923 0.538 CA 1.214 14 residues pruned to eliminate duplicates Z: 18 24.278 1.874 0.940 0.889 1.000 0.765 CA 1.166 18 residues pruned to eliminate duplicates Z: 23 19.147 1.862 0.548 0.836 1.000 0.864 CA 1.060 23 residues pruned to eliminate duplicates Z: 7 7.079 1.749 0.253 0.782 0.833 0.667 CA 1.234 7 residues pruned to eliminate duplicates Z: 13 12.189 1.831 0.532 0.538 0.833 0.667 CB 1.450 13 residues pruned to eliminate duplicates Z: 7 5.594 1.687 0.087 0.615 1.000 0.667 CB 1.116 Z: 16 18.712 1.943 0.650 0.874 0.933 0.867 CB 1.176 16 residues pruned to eliminate duplicates Z: 14 21.489 1.907 0.545 0.916 1.000 0.615 CA 1.429 14 residues pruned to eliminate duplicates Z: 17 27.572 1.971 1.047 0.889 1.000 0.688 CA 1.230 17 residues pruned to eliminate duplicates Z: 18 21.847 1.966 0.722 0.883 1.000 0.824 CA 1.132 18 residues pruned to eliminate duplicates Z: 14 22.012 1.883 0.645 0.908 1.000 0.923 CA 1.400 14 residues pruned to eliminate duplicates Z: 14 11.289 1.766 0.888 0.458 0.846 0.462 CA 1.158 28 residues pruned to eliminate duplicates Z: 15 23.855 2.013 0.685 0.932 1.000 0.857 CA 1.312 15 residues pruned to eliminate duplicates Z: 7 6.558 1.689 0.162 0.814 0.833 0.667 CB 1.245 7 residues pruned to eliminate duplicates Z: 10 5.864 1.713 0.631 0.435 0.667 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 18 22.334 2.036 0.425 0.940 1.000 0.765 CA 1.296 18 residues pruned to eliminate duplicates Z: 20 22.329 2.095 0.417 0.910 1.000 0.842 CA 1.223 20 residues pruned to eliminate duplicates Z: 72 47.267 2.058 0.852 0.644 0.930 0.563 CB 1.384 72 residues pruned to eliminate duplicates Z: 66 47.467 2.073 0.828 0.617 0.969 0.600 CA 1.435 66 residues pruned to eliminate duplicates Z: 21 23.240 1.965 0.820 0.783 0.900 0.700 CB 1.258 21 residues pruned to eliminate duplicates Z: 13 15.901 1.963 0.719 0.861 0.833 0.417 CA 1.199 12 residues pruned to eliminate duplicates Z: 67 42.210 1.989 0.739 0.637 0.970 0.591 CB 1.362 68 residues pruned to eliminate duplicates Z: 23 16.571 1.925 0.522 0.443 0.909 0.545 CA 1.406 22 residues pruned to eliminate duplicates Z: 19 22.531 1.842 0.837 0.872 1.000 0.667 CB 1.144 19 residues pruned to eliminate duplicates Z: 20 24.197 2.093 0.649 0.909 0.947 0.895 CA 1.205 20 residues pruned to eliminate duplicates Z: 10 9.595 1.662 0.945 0.603 0.778 0.556 N 1.153 Z: 16 11.631 1.867 0.625 0.379 0.800 0.267 CB 1.406 16 residues pruned to eliminate duplicates Z: 9 9.514 1.828 1.005 0.591 0.875 0.625 CB 0.961 Z: 13 19.962 2.007 0.607 0.929 1.000 0.500 CA 1.250 13 residues pruned to eliminate duplicates Z: 20 15.295 1.791 0.748 0.331 0.947 0.421 CB 1.423 16 residues pruned to eliminate duplicates Z: 8 20.658 2.011 0.855 0.875 1.000 0.857 CB 1.522 8 residues pruned to eliminate duplicates Z: 19 20.076 1.849 0.609 0.861 1.000 0.722 CA 1.168 19 residues pruned to eliminate duplicates Z: 59 43.442 2.060 0.821 0.657 0.948 0.517 CB 1.385 59 residues pruned to eliminate duplicates Z: 20 30.320 2.120 0.829 0.920 1.000 0.895 CA 1.264 20 residues pruned to eliminate duplicates Z: 12 8.497 1.846 0.649 0.388 0.727 0.545 CB 1.304 12 residues pruned to eliminate duplicates Z: 13 15.815 2.001 0.423 0.877 0.917 0.583 CA 1.270 13 residues pruned to eliminate duplicates Z: 17 21.994 1.941 0.744 0.889 0.938 0.688 CB 1.248 17 residues pruned to eliminate duplicates Z: 21 21.725 2.004 0.773 0.852 0.850 0.700 CA 1.190 21 residues pruned to eliminate duplicates Z: 59 40.984 2.040 0.700 0.668 0.931 0.534 CA 1.427 59 residues pruned to eliminate duplicates Z: 63 34.781 1.846 0.826 0.601 0.919 0.565 CA 1.295 63 residues pruned to eliminate duplicates Z: 12 11.435 1.658 0.642 0.552 0.909 0.545 CA 1.325 12 residues pruned to eliminate duplicates Z: 8 9.471 1.728 0.719 0.731 0.714 0.286 CA 1.371 8 residues pruned to eliminate duplicates Z: 81 53.938 2.028 0.923 0.662 0.963 0.650 CB 1.383 81 residues pruned to eliminate duplicates Z: 40 32.231 2.076 0.751 0.552 0.949 0.538 CB 1.423 40 residues pruned to eliminate duplicates Z: 18 17.614 1.750 0.639 0.918 0.882 0.353 CB 1.191 18 residues pruned to eliminate duplicates Z: 62 47.260 2.133 0.896 0.635 0.951 0.475 CB 1.387 62 residues pruned to eliminate duplicates Z: 20 29.630 2.110 0.648 0.930 1.000 0.737 CA 1.366 20 residues pruned to eliminate duplicates Z: 28 25.376 2.019 0.755 0.617 0.889 0.704 CB 1.388 28 residues pruned to eliminate duplicates Z: 13 17.120 2.002 0.515 0.867 1.000 0.917 CA 1.192 13 residues pruned to eliminate duplicates Z: 16 12.805 1.617 0.608 0.890 1.000 0.867 CB 0.915 16 residues pruned to eliminate duplicates Z: 45 45.433 2.120 1.010 0.675 0.955 0.682 CA 1.433 45 residues pruned to eliminate duplicates Z: 12 16.350 1.990 0.443 0.918 0.909 0.545 CB 1.333 12 residues pruned to eliminate duplicates Z: 14 15.825 1.810 0.863 0.548 0.923 0.538 CA 1.346 14 residues pruned to eliminate duplicates Z: 14 20.353 1.907 0.467 0.930 1.000 0.923 CA 1.411 14 residues pruned to eliminate duplicates Z: 82 48.436 2.006 0.829 0.661 0.926 0.679 CB 1.364 74 residues pruned to eliminate duplicates Z: 42 36.636 2.070 0.842 0.648 0.951 0.634 CA 1.374 42 residues pruned to eliminate duplicates Z: 10 15.677 2.001 0.787 0.659 0.889 0.778 CA 1.418 9 residues pruned to eliminate duplicates Z: 12 5.003 1.451 0.203 0.538 0.818 0.636 CB 1.018 10 residues pruned to eliminate duplicates Z: 9 4.921 1.583 0.015 0.693 0.875 0.750 CB 1.038 9 residues pruned to eliminate duplicates Z: 7 5.201 1.520 0.691 0.539 0.667 0.333 N 1.193 7 residues pruned to eliminate duplicates Z: 16 16.865 2.008 0.277 0.932 1.000 0.667 CA 1.185 16 residues pruned to eliminate duplicates Z: 14 30.529 2.097 1.064 0.923 1.000 0.692 CB 1.375 14 residues pruned to eliminate duplicates Z: 63 45.077 2.117 0.841 0.615 0.935 0.548 CB 1.409 63 residues pruned to eliminate duplicates Z: 17 15.013 1.733 0.396 0.915 1.000 0.750 CB 1.096 17 residues pruned to eliminate duplicates Z: 8 4.471 1.755 -0.069 0.464 1.000 0.714 CB 1.073 6 residues pruned to eliminate duplicates Z: 60 50.536 2.138 0.899 0.666 0.949 0.729 CB 1.465 60 residues pruned to eliminate duplicates Z: 8 7.384 1.731 -0.115 0.890 1.000 0.857 CA 1.310 7 residues pruned to eliminate duplicates Z: 10 19.146 2.153 0.751 0.618 1.000 0.556 CA 1.515 10 residues pruned to eliminate duplicates Z: 75 49.630 2.049 0.922 0.641 0.932 0.716 CA 1.377 75 residues pruned to eliminate duplicates Z: 60 46.946 2.028 0.885 0.688 0.949 0.610 CB 1.418 62 residues pruned to eliminate duplicates Z: 19 23.623 2.100 0.746 0.899 1.000 0.778 CA 1.086 19 residues pruned to eliminate duplicates Z: 14 17.235 1.868 0.532 0.890 0.923 0.692 CB 1.301 14 residues pruned to eliminate duplicates Z: 43 35.147 2.071 0.794 0.673 0.976 0.571 CA 1.276 43 residues pruned to eliminate duplicates Z: 39 40.017 2.083 0.953 0.703 0.947 0.605 CA 1.401 39 residues pruned to eliminate duplicates Z: 19 18.994 1.838 0.551 0.888 1.000 0.889 CB 1.132 19 residues pruned to eliminate duplicates Z: 17 21.431 1.995 0.395 0.926 1.000 0.750 CA 1.350 17 residues pruned to eliminate duplicates Z: 21 16.170 1.868 0.348 0.899 1.000 0.800 CA 1.027 21 residues pruned to eliminate duplicates Z: 14 13.387 1.824 0.854 0.442 0.923 0.385 CA 1.262 14 residues pruned to eliminate duplicates Z: 18 25.984 2.028 0.701 0.936 0.941 0.471 CA 1.351 18 residues pruned to eliminate duplicates Z: 23 25.555 2.024 0.982 0.577 0.955 0.727 CA 1.321 23 residues pruned to eliminate duplicates Z: 14 20.842 1.884 0.932 0.793 1.000 0.692 CB 1.227 14 residues pruned to eliminate duplicates Z: 8 6.453 1.872 0.722 0.304 0.857 0.286 CB 1.098 8 residues pruned to eliminate duplicates Z: 12 24.107 2.105 0.728 0.921 1.000 0.545 CB 1.407 12 residues pruned to eliminate duplicates Z: 6 2.655 1.707 -0.225 0.771 1.000 0.800 CB 0.706 Z: 26 29.292 2.043 0.717 0.701 0.960 0.560 CB 1.449 26 residues pruned to eliminate duplicates Z: 9 7.780 1.705 0.728 0.385 0.875 0.500 N 1.205 Z: 60 53.902 2.165 0.896 0.679 1.000 0.559 CA 1.450 60 residues pruned to eliminate duplicates Z: 18 17.013 1.740 0.404 0.923 1.000 0.647 CB 1.187 18 residues pruned to eliminate duplicates Z: 8 10.239 1.851 0.209 0.696 1.000 0.571 CB 1.447 7 residues pruned to eliminate duplicates Z: 12 21.955 2.081 0.866 0.852 0.909 0.545 CA 1.387 12 residues pruned to eliminate duplicates Z: 45 29.511 1.835 0.921 0.643 0.909 0.659 CB 1.214 45 residues pruned to eliminate duplicates Z: 8 6.644 1.613 0.280 0.708 1.000 0.286 CA 1.006 8 residues pruned to eliminate duplicates Z: 9 12.360 1.746 0.713 0.739 1.000 0.875 CB 1.179 10 residues pruned to eliminate duplicates Z: 17 18.450 2.052 0.355 0.905 1.000 0.688 CA 1.181 17 residues pruned to eliminate duplicates Z: 14 15.764 1.895 1.137 0.743 0.769 0.385 CA 1.129 14 residues pruned to eliminate duplicates Z: 20 27.600 1.951 0.817 0.906 0.947 0.579 CA 1.342 20 residues pruned to eliminate duplicates Z: 7 6.602 1.553 0.418 0.848 1.000 1.000 CA 0.908 Z: 59 37.981 2.029 0.683 0.654 0.897 0.586 CB 1.411 59 residues pruned to eliminate duplicates Z: 6 2.788 1.802 -0.356 0.442 0.800 0.400 O 1.425 Z: 20 27.851 2.101 0.885 0.933 0.895 0.789 CA 1.259 20 residues pruned to eliminate duplicates Z: 10 9.044 1.897 0.598 0.432 0.889 0.444 CB 1.200 10 residues pruned to eliminate duplicates Z: 60 33.471 1.932 0.692 0.641 0.932 0.644 CB 1.254 60 residues pruned to eliminate duplicates Z: 20 31.618 2.063 1.001 0.896 0.895 0.579 CA 1.407 20 residues pruned to eliminate duplicates Z: 15 21.521 2.002 0.784 0.858 0.929 0.786 CA 1.278 15 residues pruned to eliminate duplicates Z: 21 14.523 1.852 0.500 0.555 0.900 0.450 CB 1.232 21 residues pruned to eliminate duplicates Z: 19 31.473 2.055 1.023 0.887 0.944 0.611 CA 1.362 19 residues pruned to eliminate duplicates Z: 6 4.504 1.774 0.699 0.579 0.800 0.600 N 0.774 Z: 37 26.914 1.916 0.806 0.579 0.861 0.611 CA 1.395 37 residues pruned to eliminate duplicates Z: 15 13.214 1.803 0.798 0.474 0.929 0.643 CB 1.205 15 residues pruned to eliminate duplicates Z: 7 5.693 1.607 0.356 0.526 1.000 0.667 CB 1.039 7 residues pruned to eliminate duplicates Z: 9 14.321 1.757 1.230 0.706 1.000 1.000 CA 1.072 9 residues pruned to eliminate duplicates Z: 6 8.514 1.734 0.460 0.874 1.000 1.000 CA 1.094 7 residues pruned to eliminate duplicates Z: 17 23.313 1.802 0.945 0.923 1.000 0.250 CA 1.169 17 residues pruned to eliminate duplicates Z: 18 17.096 1.748 0.527 0.894 1.000 0.765 CA 1.114 18 residues pruned to eliminate duplicates Z: 48 27.947 1.861 0.765 0.644 0.915 0.702 CB 1.186 48 residues pruned to eliminate duplicates Z: 47 28.507 1.882 0.731 0.651 0.913 0.717 CB 1.228 47 residues pruned to eliminate duplicates Z: 10 5.132 1.655 0.249 0.558 0.778 0.778 CB 1.006 6 residues pruned to eliminate duplicates Z: 12 16.389 1.864 0.841 0.612 0.909 0.818 N 1.424 12 residues pruned to eliminate duplicates Z: 20 11.797 1.659 0.228 0.885 0.947 0.895 CB 1.012 20 residues pruned to eliminate duplicates Z: 15 24.789 2.023 0.960 0.917 0.929 0.643 CB 1.270 15 residues pruned to eliminate duplicates Z: 9 4.173 1.694 -0.018 0.679 0.875 0.875 CB 0.860 7 residues pruned to eliminate duplicates Z: 10 25.173 2.047 1.204 0.751 1.000 0.889 CB 1.487 10 residues pruned to eliminate duplicates Z: 80 53.997 2.025 0.901 0.671 0.975 0.620 CA 1.383 85 residues pruned to eliminate duplicates Z: 7 3.406 1.333 0.422 0.609 1.000 0.500 CA 0.661 Z: 9 2.701 1.462 0.495 0.287 0.750 0.500 CB 0.741 Z: 34 17.941 1.752 0.502 0.637 0.939 0.576 CB 1.112 34 residues pruned to eliminate duplicates Z: 48 34.003 1.929 0.866 0.595 0.957 0.660 CB 1.315 48 residues pruned to eliminate duplicates Z: 10 18.523 2.141 0.560 0.682 1.000 0.667 CA 1.563 10 residues pruned to eliminate duplicates Z: 17 11.561 1.961 0.743 0.345 0.875 0.500 CB 1.144 17 residues pruned to eliminate duplicates Z: 12 23.521 2.080 0.901 0.909 1.000 0.636 CA 1.274 12 residues pruned to eliminate duplicates Z: 14 11.210 1.828 0.799 0.491 0.846 0.538 CA 1.128 14 residues pruned to eliminate duplicates Z: 19 23.922 2.050 0.737 0.915 1.000 0.778 CA 1.119 19 residues pruned to eliminate duplicates Z: 37 43.887 2.114 0.925 0.762 1.000 0.833 CA 1.424 37 residues pruned to eliminate duplicates Z: 58 49.075 2.110 0.924 0.674 0.965 0.649 CA 1.414 58 residues pruned to eliminate duplicates Z: 34 25.344 2.037 0.666 0.548 0.909 0.576 CB 1.364 34 residues pruned to eliminate duplicates Z: 20 26.458 1.974 0.764 0.892 1.000 0.632 CA 1.253 20 residues pruned to eliminate duplicates Z: 44 25.347 1.722 0.854 0.588 0.930 0.605 CB 1.196 44 residues pruned to eliminate duplicates Z: 7 5.435 1.420 0.744 0.529 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 6 6.689 1.641 0.318 0.841 1.000 1.000 CA 1.031 6 residues pruned to eliminate duplicates Z: 7 8.219 1.418 1.575 0.564 0.833 0.667 N 1.036 7 residues pruned to eliminate duplicates Z: 24 16.979 1.915 0.716 0.562 0.913 0.435 CB 1.112 24 residues pruned to eliminate duplicates Z: 8 6.081 1.805 0.477 0.830 0.571 0.286 CA 1.135 8 residues pruned to eliminate duplicates Z: 22 12.866 1.643 0.334 0.835 0.952 0.714 CA 1.008 22 residues pruned to eliminate duplicates Z: 14 18.395 2.031 0.588 0.574 1.000 0.769 CB 1.472 14 residues pruned to eliminate duplicates Z: 13 14.468 1.889 0.802 0.549 1.000 0.500 CA 1.170 13 residues pruned to eliminate duplicates Z: 6 5.835 1.617 0.780 0.607 0.800 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 14 19.124 1.791 1.045 0.637 1.000 0.769 CA 1.274 14 residues pruned to eliminate duplicates Z: 12 15.391 1.788 0.885 0.612 0.909 0.636 CB 1.362 12 residues pruned to eliminate duplicates Z: 18 28.371 1.993 0.873 0.939 0.941 0.647 CA 1.361 18 residues pruned to eliminate duplicates Z: 10 5.727 1.654 0.028 0.590 0.889 0.556 C 1.159 Z: 8 4.192 1.605 0.044 0.585 0.857 0.714 CB 1.017 Z: 55 41.891 2.044 0.777 0.656 0.944 0.556 CB 1.437 55 residues pruned to eliminate duplicates Z: 16 10.104 1.856 0.884 0.337 0.733 0.600 CB 1.215 16 residues pruned to eliminate duplicates Z: 18 28.422 2.072 0.882 0.917 0.941 0.647 CA 1.325 18 residues pruned to eliminate duplicates Z: 11 11.509 1.826 0.394 0.812 1.000 0.700 CA 1.091 11 residues pruned to eliminate duplicates Z: 17 29.504 2.166 1.020 0.929 0.938 0.438 CA 1.258 17 residues pruned to eliminate duplicates Z: 46 35.921 2.079 0.783 0.629 0.889 0.533 CB 1.439 46 residues pruned to eliminate duplicates Z: 8 6.346 1.674 -0.138 0.834 1.000 0.571 CA 1.246 8 residues pruned to eliminate duplicates Z: 8 3.489 1.348 0.624 0.311 0.714 0.429 CB 1.040 Z: 13 11.896 1.810 0.723 0.394 0.833 0.667 CA 1.479 13 residues pruned to eliminate duplicates Z: 18 17.701 1.768 0.581 0.917 1.000 0.588 CB 1.084 18 residues pruned to eliminate duplicates Z: 37 26.687 1.946 0.662 0.622 0.944 0.611 CB 1.297 37 residues pruned to eliminate duplicates Z: 15 18.985 1.812 0.607 0.911 1.000 0.429 CB 1.235 14 residues pruned to eliminate duplicates Z: 7 10.218 1.634 0.416 0.892 1.000 1.000 CA 1.295 7 residues pruned to eliminate duplicates Z: 21 17.244 1.660 0.675 0.905 0.950 0.650 CA 1.039 21 residues pruned to eliminate duplicates Z: 14 15.565 1.867 0.719 0.578 0.923 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 6 9.354 1.769 0.990 0.677 1.000 1.000 CA 1.010 6 residues pruned to eliminate duplicates Z: 13 16.140 1.906 1.015 0.608 0.917 0.667 CA 1.194 13 residues pruned to eliminate duplicates Z: 13 6.893 1.596 0.568 0.624 0.750 0.333 CB 0.943 13 residues pruned to eliminate duplicates Z: 15 10.140 1.611 0.740 0.577 0.786 0.643 CB 1.142 15 residues pruned to eliminate duplicates Z: 7 5.296 1.871 -0.054 0.666 0.833 0.667 CB 1.258 Z: 14 17.357 1.917 0.551 0.868 0.923 0.692 CA 1.281 14 residues pruned to eliminate duplicates Z: 9 5.662 1.679 -0.085 0.632 0.875 0.750 CB 1.315 9 residues pruned to eliminate duplicates Z: 58 41.190 2.046 0.645 0.691 0.930 0.596 CB 1.464 58 residues pruned to eliminate duplicates Z: 9 14.019 1.899 0.751 0.761 0.875 0.875 CB 1.351 9 residues pruned to eliminate duplicates Z: 61 40.265 2.058 0.775 0.605 0.933 0.633 CA 1.380 61 residues pruned to eliminate duplicates Z: 7 4.086 1.407 0.482 0.641 0.833 0.667 N 0.841 7 residues pruned to eliminate duplicates Z: 20 23.633 2.024 0.588 0.913 1.000 0.789 CA 1.194 20 residues pruned to eliminate duplicates Z: 7 2.298 1.682 0.342 0.373 0.833 0.500 CB 0.571 7 residues pruned to eliminate duplicates Z: 7 4.884 1.803 -0.077 0.622 0.833 0.833 CB 1.281 7 residues pruned to eliminate duplicates Z: 9 8.627 1.580 0.408 0.791 1.000 0.750 CA 1.061 9 residues pruned to eliminate duplicates Z: 95 56.217 2.045 0.830 0.649 0.968 0.702 CA 1.393 138 residues pruned to eliminate duplicates Z: 15 11.259 1.831 0.605 0.427 0.929 0.500 CA 1.190 15 residues pruned to eliminate duplicates Z: 28 22.000 1.924 0.896 0.537 0.963 0.704 CA 1.163 28 residues pruned to eliminate duplicates Z: 17 14.459 1.851 0.674 0.605 0.938 0.688 CB 1.126 17 residues pruned to eliminate duplicates Z: 46 36.782 1.976 0.989 0.629 0.933 0.467 CB 1.324 46 residues pruned to eliminate duplicates Z: 12 6.425 1.758 0.362 0.249 0.909 0.455 CB 1.189 12 residues pruned to eliminate duplicates Z: 16 22.767 2.124 0.986 0.630 0.933 0.733 CA 1.321 16 residues pruned to eliminate duplicates Z: 61 42.225 2.039 0.668 0.645 0.967 0.567 CB 1.447 61 residues pruned to eliminate duplicates Z: 38 29.218 2.069 0.828 0.607 0.892 0.595 CB 1.286 38 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.473 1.759 0.272 0.687 0.875 0.625 CA 1.137 9 residues pruned to eliminate duplicates Z: 9 5.824 1.741 0.203 0.448 0.750 0.250 CA 1.382 9 residues pruned to eliminate duplicates Z: 11 6.946 1.688 0.253 0.451 0.800 0.400 CB 1.366 11 residues pruned to eliminate duplicates Z: 9 9.884 1.784 0.424 0.591 1.000 0.625 CA 1.260 8 residues pruned to eliminate duplicates Z: 8 5.899 1.589 0.269 0.845 1.000 0.714 CA 0.822 8 residues pruned to eliminate duplicates Z: 9 9.535 1.744 0.448 0.651 1.000 0.500 CB 1.160 9 residues pruned to eliminate duplicates Z: 6 5.675 1.622 0.754 0.357 1.000 0.400 CA 1.041 6 residues pruned to eliminate duplicates Z: 12 14.553 1.958 0.738 0.548 1.000 0.455 CA 1.230 12 residues pruned to eliminate duplicates Z: 12 19.415 2.015 0.944 0.621 1.000 0.455 CA 1.333 12 residues pruned to eliminate duplicates Z: 12 18.637 1.999 0.913 0.581 1.000 0.636 CA 1.359 12 residues pruned to eliminate duplicates Z: 21 15.959 1.832 0.668 0.468 0.950 0.450 CB 1.270 21 residues pruned to eliminate duplicates Z: 11 11.952 1.642 0.641 0.630 0.900 0.500 C 1.380 11 residues pruned to eliminate duplicates Z: 10 12.889 1.684 0.662 0.706 1.000 0.556 CA 1.273 10 residues pruned to eliminate duplicates Z: 8 9.756 1.670 0.614 0.695 1.000 0.571 CA 1.145 8 residues pruned to eliminate duplicates Z: 10 12.082 1.751 0.699 0.703 0.889 0.778 CB 1.266 10 residues pruned to eliminate duplicates Z: 9 5.055 1.637 0.777 0.395 0.750 0.375 CB 0.916 6 residues pruned to eliminate duplicates Z: 6 5.222 1.611 0.797 0.400 0.800 0.400 N 1.120 6 residues pruned to eliminate duplicates Z: 10 11.296 2.000 0.608 0.496 0.889 0.556 CA 1.323 10 residues pruned to eliminate duplicates Z: 9 8.289 1.880 0.557 0.466 0.750 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 10 7.306 1.782 0.465 0.506 0.889 0.667 CA 1.043 10 residues pruned to eliminate duplicates Z: 10 11.102 1.898 0.582 0.458 1.000 0.667 CA 1.287 10 residues pruned to eliminate duplicates Z: 41 28.475 1.985 0.544 0.542 0.975 0.525 CB 1.447 41 residues pruned to eliminate duplicates Z: 74 45.522 2.075 0.742 0.582 0.959 0.616 CB 1.421 74 residues pruned to eliminate duplicates Z: 42 32.254 1.970 0.834 0.569 0.951 0.561 CA 1.372 44 residues pruned to eliminate duplicates Z: 15 18.792 2.012 0.514 0.852 0.929 0.714 CB 1.313 15 residues pruned to eliminate duplicates Z: 60 50.022 2.157 0.878 0.669 0.932 0.576 CA 1.475 60 residues pruned to eliminate duplicates Z: 62 52.817 2.155 0.933 0.651 0.984 0.525 CB 1.434 62 residues pruned to eliminate duplicates Z: 29 33.494 2.100 0.980 0.659 0.964 0.607 CB 1.362 29 residues pruned to eliminate duplicates Z: 73 51.943 2.134 0.929 0.626 0.944 0.611 CB 1.398 62 residues pruned to eliminate duplicates Z: 15 31.047 2.111 1.012 0.923 1.000 0.643 CB 1.373 15 residues pruned to eliminate duplicates Z: 64 50.857 2.126 0.873 0.655 0.952 0.667 CB 1.463 64 residues pruned to eliminate duplicates Z: 62 54.663 2.154 0.947 0.652 0.984 0.541 CA 1.473 62 residues pruned to eliminate duplicates Z: 59 55.840 2.164 0.972 0.702 0.966 0.655 CA 1.480 59 residues pruned to eliminate duplicates Z: 54 41.287 2.101 0.800 0.633 1.000 0.566 CB 1.323 54 residues pruned to eliminate duplicates Z: 16 22.713 2.050 0.886 0.804 1.000 0.333 CA 1.163 16 residues pruned to eliminate duplicates Z: 27 25.736 2.096 0.732 0.632 0.962 0.615 CB 1.277 27 residues pruned to eliminate duplicates Z: 65 38.051 2.016 0.779 0.624 0.859 0.625 CA 1.372 65 residues pruned to eliminate duplicates Z: 63 47.156 2.134 0.824 0.641 0.952 0.645 CB 1.417 63 residues pruned to eliminate duplicates Z: 63 45.687 2.145 0.832 0.629 0.919 0.532 CB 1.423 63 residues pruned to eliminate duplicates Z: 59 51.486 2.138 0.873 0.680 0.983 0.569 CB 1.456 59 residues pruned to eliminate duplicates Z: 55 42.268 2.073 0.811 0.656 1.000 0.630 CB 1.325 55 residues pruned to eliminate duplicates Z: 31 31.622 2.062 0.991 0.628 0.933 0.633 CB 1.336 31 residues pruned to eliminate duplicates Z: 63 52.297 2.130 0.915 0.653 1.000 0.516 CB 1.412 63 residues pruned to eliminate duplicates Z: 37 24.868 1.921 0.741 0.569 0.944 0.500 CB 1.228 37 residues pruned to eliminate duplicates Z: 61 47.120 2.104 0.918 0.680 0.917 0.550 CB 1.395 61 residues pruned to eliminate duplicates Z: 10 5.597 1.896 0.222 0.203 0.889 0.333 CA 1.290 10 residues pruned to eliminate duplicates Z: 49 39.548 2.129 0.767 0.678 0.938 0.667 CA 1.374 49 residues pruned to eliminate duplicates Z: 29 28.948 2.061 0.873 0.641 0.929 0.536 CA 1.337 29 residues pruned to eliminate duplicates Z: 50 42.242 2.121 0.869 0.690 0.918 0.571 CA 1.393 50 residues pruned to eliminate duplicates Z: 31 29.047 2.082 0.849 0.614 0.967 0.667 CB 1.279 31 residues pruned to eliminate duplicates Z: 52 41.125 2.095 0.882 0.685 0.941 0.647 CB 1.309 52 residues pruned to eliminate duplicates Z: 76 52.680 2.085 0.879 0.643 0.987 0.533 CB 1.377 76 residues pruned to eliminate duplicates Z: 22 24.565 2.093 0.699 0.779 0.905 0.476 CA 1.302 22 residues pruned to eliminate duplicates Z: 75 49.352 2.098 0.782 0.609 0.959 0.486 CB 1.443 75 residues pruned to eliminate duplicates Z: 61 46.606 2.127 0.932 0.648 0.917 0.600 CB 1.391 61 residues pruned to eliminate duplicates Z: 49 41.559 2.126 0.916 0.578 0.938 0.542 CA 1.458 49 residues pruned to eliminate duplicates Z: 64 49.550 2.116 0.932 0.651 0.937 0.508 CA 1.416 64 residues pruned to eliminate duplicates Z: 59 53.366 2.176 0.898 0.680 0.966 0.638 CB 1.489 59 residues pruned to eliminate duplicates Z: 67 48.098 2.080 0.810 0.641 0.970 0.561 CB 1.422 67 residues pruned to eliminate duplicates Z: 63 51.787 2.148 0.865 0.653 1.000 0.597 CB 1.424 63 residues pruned to eliminate duplicates Z: 94 57.467 2.082 0.922 0.637 0.925 0.624 CB 1.416 160 residues pruned to eliminate duplicates Z: 20 33.357 2.138 0.991 0.903 1.000 0.579 CA 1.282 20 residues pruned to eliminate duplicates Z: 64 53.266 2.131 0.935 0.643 0.984 0.556 CB 1.448 64 residues pruned to eliminate duplicates Z: 53 44.545 2.075 0.974 0.663 0.942 0.462 CB 1.376 53 residues pruned to eliminate duplicates Z: 75 51.927 2.094 0.914 0.621 0.919 0.527 CA 1.462 75 residues pruned to eliminate duplicates Z: 63 50.001 2.153 0.902 0.664 0.935 0.581 CB 1.424 63 residues pruned to eliminate duplicates Z: 62 51.718 2.111 1.038 0.680 0.951 0.639 CB 1.373 62 residues pruned to eliminate duplicates Z: 61 48.651 2.120 0.869 0.677 0.983 0.583 CB 1.369 61 residues pruned to eliminate duplicates Z: 63 54.976 2.157 1.063 0.662 0.952 0.516 CB 1.419 63 residues pruned to eliminate duplicates Z: 62 49.391 2.136 0.988 0.642 0.934 0.541 CB 1.396 62 residues pruned to eliminate duplicates Z: 59 51.613 2.145 1.066 0.670 0.931 0.638 CB 1.404 59 residues pruned to eliminate duplicates Z: 63 52.471 2.145 0.918 0.648 0.984 0.565 CB 1.435 63 residues pruned to eliminate duplicates Z: 63 44.487 2.126 0.765 0.636 0.935 0.581 CB 1.417 63 residues pruned to eliminate duplicates Z: 74 49.620 2.110 0.807 0.617 0.959 0.630 CA 1.423 74 residues pruned to eliminate duplicates Z: 49 40.138 2.101 0.820 0.585 0.979 0.521 CB 1.427 49 residues pruned to eliminate duplicates Z: 63 51.820 2.159 0.946 0.649 0.935 0.581 CA 1.457 63 residues pruned to eliminate duplicates Z: 66 48.778 2.102 0.922 0.620 0.954 0.508 CB 1.402 66 residues pruned to eliminate duplicates Z: 62 53.592 2.151 0.930 0.644 0.984 0.557 CA 1.469 62 residues pruned to eliminate duplicates Z: 60 53.333 2.160 0.951 0.668 0.949 0.559 CA 1.486 60 residues pruned to eliminate duplicates Z: 64 47.489 2.124 0.839 0.633 1.000 0.492 CB 1.352 64 residues pruned to eliminate duplicates Z: 63 47.871 2.146 0.833 0.660 0.968 0.581 CB 1.376 63 residues pruned to eliminate duplicates Z: 72 51.992 2.126 0.867 0.646 0.958 0.648 CB 1.416 72 residues pruned to eliminate duplicates Z: 63 50.380 2.146 0.877 0.646 0.984 0.565 CB 1.409 63 residues pruned to eliminate duplicates Z: 63 46.959 2.123 0.900 0.651 0.935 0.581 CB 1.374 63 residues pruned to eliminate duplicates Z: 10 6.485 1.796 0.588 0.300 0.889 0.333 CB 1.066 Z: 6 6.357 1.628 0.874 0.661 1.000 1.000 CA 0.802 6 residues pruned to eliminate duplicates Z: 7 7.255 1.533 0.848 0.646 1.000 0.500 CA 0.912 7 residues pruned to eliminate duplicates Z: 9 7.543 1.428 1.112 0.592 0.875 0.375 CA 0.926 7 residues pruned to eliminate duplicates Z: 6 7.390 1.677 0.556 0.873 1.000 1.000 CA 0.922 6 residues pruned to eliminate duplicates Z: 8 4.389 1.527 0.382 0.694 0.857 0.857 CA 0.768 8 residues pruned to eliminate duplicates Z: 64 41.699 1.978 0.858 0.640 0.905 0.587 CA 1.386 64 residues pruned to eliminate duplicates Z: 8 10.321 1.807 1.191 0.489 0.857 0.714 CA 1.162 Z: 20 16.311 1.804 0.565 0.762 1.000 0.684 CA 1.050 Z: 17 21.194 1.913 0.714 0.865 1.000 0.688 CB 1.184 20 residues pruned to eliminate duplicates Z: 18 19.250 1.957 0.581 0.879 1.000 0.824 CA 1.095 18 residues pruned to eliminate duplicates Z: 64 47.696 2.083 0.869 0.663 0.952 0.730 CB 1.394 64 residues pruned to eliminate duplicates Z: 64 50.539 2.104 0.867 0.684 0.968 0.730 CA 1.414 81 residues pruned to eliminate duplicates Z: 36 25.308 1.937 0.745 0.564 0.971 0.571 CB 1.225 Z: 18 22.808 1.937 0.686 0.884 1.000 0.706 CA 1.223 18 residues pruned to eliminate duplicates Z: 79 54.082 2.042 0.915 0.656 0.974 0.769 CB 1.391 115 residues pruned to eliminate duplicates Z: 46 31.680 1.955 0.857 0.605 0.956 0.622 CB 1.232 46 residues pruned to eliminate duplicates Z: 76 56.509 2.080 0.959 0.650 0.973 0.667 CB 1.431 76 residues pruned to eliminate duplicates Z: 80 51.609 2.027 0.903 0.620 0.949 0.658 CB 1.415 80 residues pruned to eliminate duplicates Z: 44 29.352 1.963 0.834 0.588 0.953 0.442 CB 1.199 8 residues pruned to eliminate duplicates Z: 17 24.940 1.978 0.948 0.881 0.938 0.812 CA 1.250 17 residues pruned to eliminate duplicates Z: 78 53.562 2.075 0.827 0.680 0.961 0.649 CA 1.420 122 residues pruned to eliminate duplicates Z: 77 57.717 2.067 0.967 0.668 0.961 0.671 CB 1.451 77 residues pruned to eliminate duplicates Z: 63 45.683 2.086 0.869 0.642 0.935 0.710 CA 1.393 63 residues pruned to eliminate duplicates Z: 22 28.246 2.046 0.884 0.742 0.952 0.476 CA 1.352 Z: 19 23.023 1.925 0.914 0.779 0.944 0.611 CA 1.219 19 residues pruned to eliminate duplicates Z: 19 26.288 2.037 0.919 0.799 1.000 0.778 CB 1.220 19 residues pruned to eliminate duplicates Z: 80 53.508 2.055 0.873 0.636 0.975 0.658 CA 1.413 80 residues pruned to eliminate duplicates Z: 80 51.355 2.047 0.888 0.621 0.949 0.646 CB 1.405 80 residues pruned to eliminate duplicates Z: 32 30.486 1.991 1.049 0.627 0.968 0.581 CA 1.231 54 residues pruned to eliminate duplicates Z: 21 21.790 2.058 0.858 0.632 0.900 0.750 CB 1.250 Z: 6 5.422 1.681 0.670 0.413 0.800 0.400 CA 1.182 Z: 6 3.042 1.672 0.708 0.316 0.800 0.400 CB 0.729 6 residues pruned to eliminate duplicates Z: 63 54.730 2.089 1.061 0.691 0.968 0.677 CA 1.401 84 residues pruned to eliminate duplicates Z: 62 53.011 2.092 1.027 0.693 0.967 0.705 CA 1.388 62 residues pruned to eliminate duplicates Z: 81 53.657 2.039 0.968 0.625 0.950 0.650 CB 1.399 81 residues pruned to eliminate duplicates Z: 47 40.670 2.046 0.853 0.595 0.957 0.630 CB 1.511 47 residues pruned to eliminate duplicates Z: 81 51.178 2.037 0.872 0.626 0.950 0.625 CA 1.402 81 residues pruned to eliminate duplicates Z: 81 50.751 2.040 0.890 0.628 0.938 0.650 CB 1.391 81 residues pruned to eliminate duplicates Z: 50 41.126 2.074 0.986 0.571 0.959 0.571 CB 1.388 50 residues pruned to eliminate duplicates Z: 62 52.754 2.100 0.987 0.689 0.967 0.607 CA 1.407 62 residues pruned to eliminate duplicates Z: 60 49.071 2.087 1.008 0.658 0.915 0.627 CA 1.438 60 residues pruned to eliminate duplicates Z: 78 55.837 2.032 0.982 0.657 0.974 0.623 CB 1.401 78 residues pruned to eliminate duplicates Z: 42 44.872 2.141 0.961 0.689 0.951 0.634 CA 1.476 42 residues pruned to eliminate duplicates Z: 40 39.169 2.073 1.009 0.676 0.949 0.615 CA 1.350 40 residues pruned to eliminate duplicates Z: 48 48.368 2.118 1.048 0.633 0.957 0.702 CA 1.500 54 residues pruned to eliminate duplicates Z: 61 55.894 2.114 1.039 0.700 0.967 0.683 CA 1.443 61 residues pruned to eliminate duplicates Z: 48 48.896 2.118 1.010 0.668 0.979 0.532 CA 1.465 56 residues pruned to eliminate duplicates Z: 20 34.439 2.075 1.026 0.912 0.947 0.474 CA 1.406 20 residues pruned to eliminate duplicates Z: 62 54.324 2.094 0.985 0.706 0.967 0.590 CB 1.434 65 residues pruned to eliminate duplicates Z: 75 52.457 2.061 0.976 0.641 0.932 0.649 CB 1.408 74 residues pruned to eliminate duplicates Z: 22 27.436 1.935 0.838 0.882 0.952 0.714 CA 1.279 22 residues pruned to eliminate duplicates Z: 64 53.407 2.094 1.010 0.694 0.952 0.556 CB 1.406 64 residues pruned to eliminate duplicates Z: 62 52.688 2.090 1.017 0.688 0.951 0.672 CA 1.416 63 residues pruned to eliminate duplicates Z: 70 48.542 2.018 0.962 0.626 0.971 0.638 CA 1.350 70 residues pruned to eliminate duplicates Z: 46 44.784 2.089 1.068 0.635 0.956 0.689 CA 1.424 46 residues pruned to eliminate duplicates Z: 66 46.149 2.043 0.871 0.640 0.954 0.554 CB 1.377 66 residues pruned to eliminate duplicates Z: 44 42.562 2.120 0.942 0.645 0.930 0.674 CA 1.480 44 residues pruned to eliminate duplicates Z: 47 46.741 2.134 0.953 0.666 0.957 0.674 CB 1.483 45 residues pruned to eliminate duplicates Z: 13 24.670 2.053 0.626 0.929 1.000 0.917 CA 1.493 Z: 14 25.844 1.935 0.859 0.918 1.000 0.692 CA 1.406 13 residues pruned to eliminate duplicates Z: 12 24.696 2.054 0.649 0.931 1.000 0.727 CB 1.537 12 residues pruned to eliminate duplicates Z: 24 20.401 2.007 0.715 0.549 0.870 0.478 CB 1.355 14 residues pruned to eliminate duplicates Z: 13 24.703 1.993 0.616 0.942 1.000 0.750 CA 1.535 13 residues pruned to eliminate duplicates Z: 14 22.275 1.956 0.791 0.897 0.923 0.615 CB 1.367 14 residues pruned to eliminate duplicates Z: 57 46.989 2.072 0.789 0.704 0.964 0.696 CB 1.459 24 residues pruned to eliminate duplicates Z: 13 26.559 2.041 0.770 0.910 1.000 0.583 CB 1.505 13 residues pruned to eliminate duplicates Z: 14 27.568 1.952 0.910 0.910 1.000 0.538 CB 1.455 14 residues pruned to eliminate duplicates Z: 9 13.056 1.923 0.894 0.794 0.750 0.500 CA 1.306 9 residues pruned to eliminate duplicates Z: 60 43.720 2.055 0.748 0.660 0.949 0.593 CB 1.438 60 residues pruned to eliminate duplicates Z: 59 43.095 2.058 0.735 0.654 0.931 0.621 CB 1.475 59 residues pruned to eliminate duplicates Z: 59 48.589 2.061 0.913 0.684 0.931 0.603 CB 1.468 57 residues pruned to eliminate duplicates Z: 6 4.001 1.563 0.949 0.286 0.600 0.400 C 1.246 6 residues pruned to eliminate duplicates Z: 47 37.746 2.037 0.728 0.681 0.957 0.696 CB 1.399 47 residues pruned to eliminate duplicates Z: 39 35.828 2.086 0.788 0.677 0.921 0.658 CB 1.437 39 residues pruned to eliminate duplicates Z: 58 44.997 2.060 0.813 0.681 0.947 0.649 CB 1.426 58 residues pruned to eliminate duplicates Z: 61 45.591 2.057 0.799 0.670 0.950 0.583 CB 1.431 61 residues pruned to eliminate duplicates Z: 61 47.450 2.008 0.918 0.673 0.967 0.667 CB 1.403 61 residues pruned to eliminate duplicates Z: 58 46.440 2.087 0.838 0.675 0.947 0.649 CB 1.441 58 residues pruned to eliminate duplicates Z: 62 38.986 2.028 0.682 0.627 0.918 0.672 CB 1.415 62 residues pruned to eliminate duplicates Z: 45 34.902 2.070 0.607 0.684 0.932 0.614 CA 1.433 45 residues pruned to eliminate duplicates Z: 86 50.741 1.983 0.807 0.595 0.953 0.600 CA 1.473 138 residues pruned to eliminate duplicates Z: 22 19.636 1.959 0.373 0.779 0.905 0.524 CA 1.377 22 residues pruned to eliminate duplicates Z: 60 40.557 2.054 0.757 0.638 0.915 0.610 CB 1.405 60 residues pruned to eliminate duplicates Z: 55 46.757 2.100 0.803 0.677 0.963 0.593 CB 1.482 55 residues pruned to eliminate duplicates Z: 62 40.235 2.017 0.728 0.644 0.934 0.459 CB 1.383 62 residues pruned to eliminate duplicates Z: 39 35.013 2.101 0.781 0.647 0.921 0.632 CB 1.437 39 residues pruned to eliminate duplicates Z: 60 44.343 2.070 0.802 0.638 0.966 0.678 CB 1.408 60 residues pruned to eliminate duplicates Z: 58 46.676 2.072 0.828 0.664 0.947 0.667 CB 1.480 59 residues pruned to eliminate duplicates Z: 18 26.312 1.998 0.621 0.926 1.000 0.647 CA 1.382 18 residues pruned to eliminate duplicates Z: 60 43.216 2.033 0.796 0.655 0.932 0.627 CB 1.431 60 residues pruned to eliminate duplicates Z: 56 48.216 2.103 0.859 0.705 0.964 0.709 CB 1.432 56 residues pruned to eliminate duplicates Z: 18 22.913 2.046 0.518 0.916 0.941 0.706 CA 1.342 18 residues pruned to eliminate duplicates Z: 59 42.748 2.063 0.772 0.673 0.931 0.569 CB 1.406 59 residues pruned to eliminate duplicates Z: 39 37.348 2.047 0.735 0.667 1.000 0.658 CA 1.462 39 residues pruned to eliminate duplicates Z: 32 34.575 2.035 0.869 0.738 0.935 0.677 CA 1.410 32 residues pruned to eliminate duplicates Z: 69 48.426 2.066 0.813 0.627 0.926 0.647 CB 1.501 69 residues pruned to eliminate duplicates Z: 63 45.900 2.026 0.807 0.654 0.968 0.597 CB 1.426 61 residues pruned to eliminate duplicates Z: 19 24.912 2.013 0.701 0.923 1.000 0.722 CA 1.205 19 residues pruned to eliminate duplicates Z: 58 48.452 2.080 0.879 0.666 0.982 0.702 CB 1.434 58 residues pruned to eliminate duplicates Z: 59 42.503 2.041 0.746 0.679 0.948 0.655 CB 1.401 59 residues pruned to eliminate duplicates Z: 42 26.581 1.866 0.668 0.630 0.902 0.659 CA 1.308 42 residues pruned to eliminate duplicates Z: 57 45.816 2.063 0.795 0.678 0.964 0.679 CB 1.456 58 residues pruned to eliminate duplicates Z: 6 9.997 1.730 0.836 0.465 1.000 1.000 CA 1.458 6 residues pruned to eliminate duplicates Z: 17 18.354 1.923 0.876 0.417 1.000 0.688 CB 1.387 17 residues pruned to eliminate duplicates Z: 57 43.902 2.086 0.764 0.695 0.946 0.661 CB 1.410 57 residues pruned to eliminate duplicates Z: 59 45.111 2.067 0.831 0.683 0.948 0.621 CB 1.396 59 residues pruned to eliminate duplicates Z: 61 44.471 2.058 0.799 0.637 0.950 0.500 CB 1.436 61 residues pruned to eliminate duplicates Z: 59 43.661 2.069 0.714 0.676 0.948 0.569 CB 1.450 59 residues pruned to eliminate duplicates Z: 58 41.006 2.058 0.737 0.682 0.947 0.614 CB 1.357 58 residues pruned to eliminate duplicates Z: 58 43.605 2.029 0.942 0.673 0.930 0.596 CB 1.345 58 residues pruned to eliminate duplicates Z: 10 5.286 1.865 0.442 0.233 0.667 0.444 CB 1.339 10 residues pruned to eliminate duplicates Z: 84 48.430 2.025 0.722 0.621 0.940 0.663 CB 1.447 84 residues pruned to eliminate duplicates Z: 31 19.171 1.896 0.703 0.377 0.933 0.333 CB 1.325 31 residues pruned to eliminate duplicates Z: 10 18.548 2.093 1.007 0.567 1.000 0.556 CA 1.379 10 residues pruned to eliminate duplicates Z: 61 33.935 1.908 0.770 0.632 0.917 0.567 CB 1.250 61 residues pruned to eliminate duplicates Z: 26 19.636 1.956 0.814 0.418 0.920 0.440 CA 1.311 26 residues pruned to eliminate duplicates Z: 68 33.644 1.896 0.763 0.605 0.910 0.567 CB 1.222 68 residues pruned to eliminate duplicates Z: 54 34.795 1.894 0.796 0.580 0.981 0.491 CA 1.327 54 residues pruned to eliminate duplicates Z: 61 33.648 1.943 0.788 0.629 0.917 0.650 CB 1.208 61 residues pruned to eliminate duplicates Z: 53 29.744 1.863 0.665 0.535 0.962 0.577 CA 1.336 53 residues pruned to eliminate duplicates Z: 50 33.039 1.902 0.779 0.605 0.939 0.531 CB 1.345 50 residues pruned to eliminate duplicates Z: 41 27.153 1.852 0.728 0.647 0.950 0.625 CB 1.231 41 residues pruned to eliminate duplicates Z: 54 35.552 1.890 0.805 0.614 0.962 0.585 CA 1.335 54 residues pruned to eliminate duplicates Z: 11 6.140 1.821 0.384 0.240 0.700 0.300 CA 1.489 11 residues pruned to eliminate duplicates Z: 23 13.100 1.852 0.655 0.429 0.818 0.545 CA 1.199 23 residues pruned to eliminate duplicates Z: 76 35.394 1.895 0.757 0.603 0.920 0.520 CB 1.211 76 residues pruned to eliminate duplicates Z: 25 14.633 1.844 0.611 0.387 0.875 0.458 CB 1.296 25 residues pruned to eliminate duplicates Z: 32 25.090 1.908 0.794 0.630 0.903 0.613 CA 1.290 14 residues pruned to eliminate duplicates Z: 6 2.795 1.760 0.800 0.476 0.600 0.400 CA 0.673 6 residues pruned to eliminate duplicates Z: 16 14.091 1.784 0.833 0.448 0.867 0.400 CA 1.353 16 residues pruned to eliminate duplicates Z: 13 14.300 1.978 0.884 0.503 0.833 0.417 CA 1.325 13 residues pruned to eliminate duplicates Z: 13 14.179 1.901 0.755 0.571 0.917 0.583 CA 1.250 13 residues pruned to eliminate duplicates Z: 14 16.161 2.046 0.763 0.767 0.923 0.538 CA 1.063 Z: 15 18.965 1.834 0.903 0.904 1.000 0.571 CA 1.034 14 residues pruned to eliminate duplicates Z: 12 24.455 2.142 0.801 0.877 1.000 0.727 CA 1.389 13 residues pruned to eliminate duplicates Z: 12 26.096 2.149 0.927 0.872 1.000 0.636 CA 1.385 14 residues pruned to eliminate duplicates Z: 13 20.655 2.096 0.941 0.893 0.833 0.500 CA 1.262 13 residues pruned to eliminate duplicates Z: 13 22.277 2.095 0.836 0.912 0.917 0.750 CA 1.292 13 residues pruned to eliminate duplicates Z: 23 17.740 1.953 0.802 0.526 0.864 0.455 CB 1.213 13 residues pruned to eliminate duplicates Z: 12 23.947 2.101 1.007 0.920 1.000 0.727 CA 1.206 12 residues pruned to eliminate duplicates Z: 13 16.794 2.046 0.751 0.760 0.833 0.583 CA 1.289 13 residues pruned to eliminate duplicates Z: 74 39.383 1.960 0.784 0.592 0.904 0.562 CB 1.335 96 residues pruned to eliminate duplicates Z: 75 39.672 1.948 0.849 0.601 0.892 0.554 CB 1.305 75 residues pruned to eliminate duplicates Z: 23 20.221 1.994 0.776 0.586 0.909 0.591 CB 1.233 Z: 17 17.918 1.958 0.782 0.748 0.875 0.750 CA 1.176 17 residues pruned to eliminate duplicates Z: 59 36.629 1.935 0.923 0.652 0.897 0.672 CB 1.251 82 residues pruned to eliminate duplicates Z: 8 3.281 1.599 0.554 0.272 0.571 0.286 CA 1.132 252 residues left after pruning, divided into chains as follows: A: 13 B: 10 C: 7 D: 104 E: 9 F: 101 G: 8 CC for partial structure against native data = 34.49 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.370, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.427, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.512, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.528, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.532, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.536, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.538, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.541, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2370 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 440 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 81 52.308 2.105 0.875 0.633 0.925 0.637 CA 1.414 B: 64 52.837 2.054 0.977 0.658 0.968 0.556 CA 1.462 64 residues pruned to eliminate duplicates C: 21 33.587 2.065 0.983 0.926 1.000 0.600 CA 1.287 21 residues pruned to eliminate duplicates D: 14 16.028 1.886 0.916 0.546 0.923 0.769 CB 1.274 E: 66 49.645 2.029 0.927 0.691 0.954 0.646 CA 1.386 66 residues pruned to eliminate duplicates F: 21 33.821 2.068 1.109 0.907 0.900 0.600 CA 1.369 21 residues pruned to eliminate duplicates G: 17 11.335 1.800 0.757 0.442 0.750 0.625 CB 1.269 17 residues pruned to eliminate duplicates H: 64 49.554 2.057 0.954 0.692 0.905 0.667 CA 1.440 64 residues pruned to eliminate duplicates I: 9 6.938 1.723 0.494 0.538 0.875 0.625 CA 1.049 J: 18 25.332 1.897 0.957 0.891 0.941 0.353 CA 1.263 K: 18 20.907 1.954 0.668 0.871 1.000 0.824 CA 1.135 17 residues pruned to eliminate duplicates L: 20 26.361 2.093 0.737 0.925 1.000 0.947 CA 1.168 M: 20 32.540 2.105 1.011 0.941 0.947 0.579 CA 1.292 20 residues pruned to eliminate duplicates N: 30 23.396 1.915 0.797 0.436 0.931 0.724 CA 1.449 14 residues pruned to eliminate duplicates O: 22 28.041 1.937 0.835 0.899 0.952 0.571 CA 1.292 20 residues pruned to eliminate duplicates P: 20 23.399 2.063 0.555 0.902 1.000 0.789 CA 1.193 20 residues pruned to eliminate duplicates Q: 15 29.424 2.082 0.890 0.918 1.000 0.786 CA 1.409 15 residues pruned to eliminate duplicates R: 20 26.106 2.119 0.686 0.913 0.895 0.684 CA 1.326 20 residues pruned to eliminate duplicates S: 20 28.856 2.068 0.794 0.901 0.947 0.632 CA 1.344 21 residues pruned to eliminate duplicates T: 20 32.951 2.048 0.945 0.932 1.000 0.632 CA 1.325 20 residues pruned to eliminate duplicates U: 14 24.743 1.930 0.845 0.920 0.923 0.692 CB 1.471 V: 12 28.161 2.108 1.010 0.909 1.000 0.636 CB 1.423 12 residues pruned to eliminate duplicates W: 24 17.110 1.891 0.772 0.438 0.913 0.522 CA 1.243 24 residues pruned to eliminate duplicates X: 10 11.742 1.835 0.529 0.613 1.000 0.889 CB 1.253 Y: 15 30.602 2.069 0.893 0.926 1.000 0.786 CA 1.463 15 residues pruned to eliminate duplicates Z: 10 16.192 2.091 0.875 0.630 0.889 0.667 CA 1.371 11 residues pruned to eliminate duplicates Z: 10 13.466 2.017 0.837 0.571 0.889 0.556 CA 1.273 10 residues pruned to eliminate duplicates Z: 52 45.151 2.129 0.811 0.709 0.941 0.529 CA 1.441 52 residues pruned to eliminate duplicates Z: 21 30.281 2.007 0.900 0.900 0.950 0.600 CA 1.336 21 residues pruned to eliminate duplicates Z: 15 20.408 2.065 0.532 0.927 0.929 0.929 CA 1.300 15 residues pruned to eliminate duplicates Z: 15 18.876 2.074 0.517 0.906 0.929 0.571 CA 1.228 15 residues pruned to eliminate duplicates Z: 71 58.080 2.164 0.970 0.648 0.971 0.543 CA 1.461 70 residues pruned to eliminate duplicates Z: 36 25.431 1.886 0.895 0.615 0.943 0.371 CB 1.144 21 residues pruned to eliminate duplicates Z: 7 7.412 1.703 0.701 0.525 0.833 0.667 CA 1.223 7 residues pruned to eliminate duplicates Z: 20 23.351 2.047 0.463 0.922 1.000 0.842 CA 1.258 20 residues pruned to eliminate duplicates Z: 18 34.436 2.249 1.041 0.907 0.882 0.353 CA 1.466 18 residues pruned to eliminate duplicates Z: 8 9.895 1.891 0.708 0.591 0.857 0.714 CB 1.238 Z: 9 7.386 1.854 0.284 0.398 0.875 0.750 CB 1.396 Z: 16 23.345 1.983 0.607 0.925 1.000 0.733 CA 1.327 16 residues pruned to eliminate duplicates Z: 47 44.097 2.050 0.977 0.633 0.957 0.652 CA 1.480 116 residues pruned to eliminate duplicates Z: 10 11.950 2.052 0.657 0.517 1.000 0.667 CA 1.152 Z: 15 21.366 1.936 0.584 0.893 0.929 0.643 CA 1.440 14 residues pruned to eliminate duplicates Z: 14 24.160 1.972 0.767 0.909 0.846 0.385 CA 1.613 14 residues pruned to eliminate duplicates Z: 18 17.132 1.864 0.556 0.826 0.941 0.824 CA 1.149 18 residues pruned to eliminate duplicates Z: 21 18.959 1.909 0.595 0.876 0.950 0.800 CA 1.065 Z: 19 31.866 2.073 0.936 0.941 0.944 0.444 CA 1.375 19 residues pruned to eliminate duplicates Z: 18 21.223 1.926 0.620 0.819 1.000 0.706 CA 1.250 18 residues pruned to eliminate duplicates Z: 15 26.068 2.039 0.878 0.907 0.929 0.571 CA 1.392 15 residues pruned to eliminate duplicates Z: 15 20.620 2.030 0.554 0.900 1.000 0.929 CA 1.248 Z: 20 30.400 2.157 0.846 0.882 1.000 0.526 CA 1.267 Z: 21 25.609 2.090 0.723 0.924 0.900 0.800 CA 1.242 21 residues pruned to eliminate duplicates Z: 20 36.252 2.181 0.944 0.916 1.000 0.579 CA 1.385 20 residues pruned to eliminate duplicates Z: 8 8.458 1.771 0.572 0.494 0.857 0.571 CB 1.348 9 residues pruned to eliminate duplicates Z: 74 49.724 2.099 0.891 0.625 0.932 0.507 CA 1.400 45 residues pruned to eliminate duplicates Z: 13 13.458 1.913 0.656 0.596 1.000 0.667 CA 1.119 Z: 72 53.406 2.147 0.827 0.664 0.958 0.606 CA 1.450 74 residues pruned to eliminate duplicates Z: 21 25.325 2.069 0.856 0.883 0.950 0.800 CA 1.122 21 residues pruned to eliminate duplicates Z: 20 24.024 2.054 0.612 0.884 0.895 0.579 CA 1.344 20 residues pruned to eliminate duplicates Z: 8 13.663 1.746 0.692 0.788 1.000 0.857 CA 1.357 Z: 15 23.419 1.926 0.954 0.871 0.857 0.643 CA 1.415 15 residues pruned to eliminate duplicates Z: 14 10.864 1.828 0.509 0.536 1.000 0.615 CB 1.055 13 residues pruned to eliminate duplicates Z: 14 19.255 1.986 0.377 0.858 1.000 0.846 CA 1.438 14 residues pruned to eliminate duplicates Z: 41 34.587 2.100 0.712 0.630 0.900 0.625 CA 1.497 28 residues pruned to eliminate duplicates Z: 14 13.039 1.884 0.791 0.421 0.923 0.692 CA 1.261 15 residues pruned to eliminate duplicates Z: 59 52.369 2.196 0.939 0.673 0.948 0.655 CA 1.451 59 residues pruned to eliminate duplicates Z: 17 21.808 1.877 0.589 0.770 0.938 0.625 CB 1.534 17 residues pruned to eliminate duplicates Z: 22 21.362 1.897 0.606 0.869 1.000 0.762 CA 1.117 22 residues pruned to eliminate duplicates Z: 39 40.428 2.125 0.834 0.738 0.947 0.842 CA 1.434 39 residues pruned to eliminate duplicates Z: 6 3.181 1.559 0.878 0.261 0.600 0.400 N 1.064 Z: 45 29.315 1.947 0.762 0.595 0.909 0.500 CA 1.295 27 residues pruned to eliminate duplicates Z: 16 23.010 2.114 0.746 0.914 0.933 0.733 CA 1.220 16 residues pruned to eliminate duplicates Z: 17 22.726 2.057 0.623 0.937 0.938 0.688 CA 1.263 17 residues pruned to eliminate duplicates Z: 12 14.348 1.951 0.747 0.606 1.000 0.636 CA 1.148 14 residues pruned to eliminate duplicates Z: 16 17.955 2.013 0.869 0.439 0.933 0.667 CA 1.406 16 residues pruned to eliminate duplicates Z: 11 11.117 1.643 0.410 0.828 0.900 0.800 CA 1.269 11 residues pruned to eliminate duplicates Z: 41 35.312 2.056 0.978 0.627 0.950 0.650 CA 1.283 41 residues pruned to eliminate duplicates Z: 17 22.104 1.989 0.623 0.916 1.000 0.875 CA 1.209 17 residues pruned to eliminate duplicates Z: 17 23.815 1.978 0.725 0.870 1.000 0.625 CA 1.273 17 residues pruned to eliminate duplicates Z: 16 12.392 1.864 0.383 0.561 0.800 0.733 CB 1.464 24 residues pruned to eliminate duplicates Z: 19 28.648 2.119 0.703 0.915 0.944 0.444 CA 1.401 19 residues pruned to eliminate duplicates Z: 10 14.665 1.956 0.875 0.578 0.889 0.667 CA 1.391 10 residues pruned to eliminate duplicates Z: 20 25.730 2.046 0.775 0.896 1.000 0.789 CA 1.164 20 residues pruned to eliminate duplicates Z: 20 17.179 1.953 0.302 0.933 1.000 0.789 CA 1.081 20 residues pruned to eliminate duplicates Z: 15 23.853 2.055 0.614 0.901 0.929 0.571 CB 1.478 15 residues pruned to eliminate duplicates Z: 13 9.507 1.706 1.116 0.390 0.583 0.500 N 1.464 Z: 19 17.502 2.049 0.395 0.945 1.000 0.944 CA 0.999 19 residues pruned to eliminate duplicates Z: 20 18.960 1.970 0.558 0.900 0.842 0.632 CA 1.203 20 residues pruned to eliminate duplicates Z: 7 6.434 1.774 0.076 0.699 1.000 0.833 CB 1.148 Z: 16 25.963 1.959 1.032 0.918 1.000 0.400 CB 1.188 16 residues pruned to eliminate duplicates Z: 19 32.812 2.070 0.923 0.924 0.944 0.278 CA 1.445 19 residues pruned to eliminate duplicates Z: 20 17.897 1.912 0.491 0.870 1.000 0.579 CA 1.051 20 residues pruned to eliminate duplicates Z: 58 45.340 2.093 0.693 0.673 0.947 0.719 CB 1.526 67 residues pruned to eliminate duplicates Z: 21 28.110 1.957 0.900 0.861 0.900 0.350 CA 1.380 21 residues pruned to eliminate duplicates Z: 57 50.360 2.108 0.962 0.686 0.929 0.571 CB 1.478 58 residues pruned to eliminate duplicates Z: 18 13.670 1.866 0.535 0.488 0.882 0.706 CB 1.327 18 residues pruned to eliminate duplicates Z: 17 23.968 1.934 0.953 0.882 0.938 0.562 CA 1.225 17 residues pruned to eliminate duplicates Z: 11 16.874 2.025 0.774 0.647 1.000 0.800 CA 1.295 12 residues pruned to eliminate duplicates Z: 14 23.302 1.924 0.629 0.839 0.923 0.538 CB 1.668 14 residues pruned to eliminate duplicates Z: 19 21.398 1.919 0.740 0.882 0.889 0.500 CB 1.229 19 residues pruned to eliminate duplicates Z: 22 17.853 1.845 0.418 0.842 1.000 0.762 CA 1.109 22 residues pruned to eliminate duplicates Z: 63 42.584 2.048 0.713 0.651 0.935 0.613 CA 1.431 63 residues pruned to eliminate duplicates Z: 41 32.695 2.016 0.886 0.556 0.950 0.550 CA 1.355 41 residues pruned to eliminate duplicates Z: 21 19.368 1.887 0.508 0.848 1.000 0.600 CA 1.129 21 residues pruned to eliminate duplicates Z: 8 8.403 1.880 0.658 0.671 0.857 0.857 CB 1.016 Z: 62 42.512 2.099 0.812 0.627 0.934 0.525 CA 1.359 62 residues pruned to eliminate duplicates Z: 17 25.182 1.873 1.041 0.926 0.938 0.688 CA 1.233 17 residues pruned to eliminate duplicates Z: 47 31.590 2.033 0.620 0.587 0.913 0.609 CB 1.425 47 residues pruned to eliminate duplicates Z: 39 34.517 2.019 0.757 0.692 0.921 0.605 CA 1.438 39 residues pruned to eliminate duplicates Z: 16 9.861 1.825 0.712 0.268 0.867 0.600 CB 1.225 11 residues pruned to eliminate duplicates Z: 9 13.284 1.907 0.683 0.658 1.000 0.750 CA 1.264 9 residues pruned to eliminate duplicates Z: 62 39.707 2.054 0.687 0.647 0.902 0.639 CA 1.418 62 residues pruned to eliminate duplicates Z: 53 38.313 2.050 0.702 0.653 0.923 0.519 CB 1.432 53 residues pruned to eliminate duplicates Z: 47 44.991 2.053 1.077 0.626 0.913 0.630 CA 1.512 47 residues pruned to eliminate duplicates Z: 53 37.083 2.038 0.724 0.645 0.885 0.654 CB 1.446 53 residues pruned to eliminate duplicates Z: 23 21.824 1.936 0.792 0.704 0.864 0.545 CA 1.290 23 residues pruned to eliminate duplicates Z: 61 52.631 2.166 0.898 0.687 0.983 0.550 CA 1.416 61 residues pruned to eliminate duplicates Z: 15 22.318 1.905 0.560 0.927 1.000 0.857 CB 1.406 14 residues pruned to eliminate duplicates Z: 23 10.785 1.826 0.575 0.587 0.773 0.364 CB 0.952 Z: 18 18.140 1.913 0.433 0.916 1.000 0.824 CA 1.133 18 residues pruned to eliminate duplicates Z: 21 28.625 1.988 0.878 0.908 0.950 0.500 CA 1.282 21 residues pruned to eliminate duplicates Z: 9 5.455 1.620 0.437 0.266 0.875 0.500 CB 1.235 9 residues pruned to eliminate duplicates Z: 56 47.335 2.112 0.818 0.686 0.945 0.545 CB 1.483 56 residues pruned to eliminate duplicates Z: 6 7.212 1.914 0.822 0.485 0.600 0.400 N 1.565 6 residues pruned to eliminate duplicates Z: 21 21.654 1.930 0.721 0.880 0.850 0.600 CA 1.243 21 residues pruned to eliminate duplicates Z: 13 13.882 1.904 0.832 0.522 0.917 0.667 CB 1.227 13 residues pruned to eliminate duplicates Z: 7 13.822 1.927 0.971 0.735 0.833 0.500 CA 1.444 Z: 19 17.317 2.019 0.233 0.915 1.000 0.778 CA 1.158 19 residues pruned to eliminate duplicates Z: 18 24.229 1.956 0.712 0.899 1.000 0.647 CA 1.254 18 residues pruned to eliminate duplicates Z: 18 21.500 1.961 0.617 0.891 1.000 0.765 CA 1.182 18 residues pruned to eliminate duplicates Z: 22 15.954 1.902 0.581 0.550 0.952 0.571 CA 1.157 22 residues pruned to eliminate duplicates Z: 20 20.191 1.991 0.499 0.895 1.000 0.579 CA 1.113 20 residues pruned to eliminate duplicates Z: 12 4.408 1.511 0.281 0.211 0.818 0.273 CB 1.180 Z: 27 14.778 1.786 0.724 0.559 0.923 0.462 CB 0.963 23 residues pruned to eliminate duplicates Z: 9 7.815 1.701 0.129 0.729 1.000 0.625 CA 1.171 Z: 18 13.054 1.544 0.663 0.867 1.000 0.529 CA 0.902 Z: 19 25.411 1.974 0.830 0.910 1.000 0.556 CA 1.176 19 residues pruned to eliminate duplicates Z: 10 8.394 1.899 0.468 0.648 0.889 0.667 CB 0.984 13 residues pruned to eliminate duplicates Z: 30 20.148 1.853 0.714 0.471 0.931 0.517 CA 1.303 29 residues pruned to eliminate duplicates Z: 18 21.067 2.155 0.601 0.889 0.824 0.588 CA 1.295 18 residues pruned to eliminate duplicates Z: 20 20.676 1.935 0.538 0.890 0.947 0.579 CA 1.210 20 residues pruned to eliminate duplicates Z: 8 9.272 1.747 0.738 0.609 1.000 0.714 N 1.040 8 residues pruned to eliminate duplicates Z: 47 40.494 2.074 0.853 0.638 0.891 0.696 CA 1.531 110 residues pruned to eliminate duplicates Z: 16 24.210 1.969 0.754 0.885 1.000 0.867 CB 1.307 Z: 8 16.797 1.921 0.950 0.838 1.000 0.857 CB 1.267 10 residues pruned to eliminate duplicates Z: 6 9.233 1.614 0.864 0.650 1.000 1.000 CA 1.193 Z: 21 29.267 2.039 0.834 0.925 0.950 0.700 CA 1.293 Z: 45 42.518 2.058 0.973 0.661 0.909 0.659 CA 1.496 45 residues pruned to eliminate duplicates Z: 13 30.855 2.003 1.009 0.916 1.000 0.500 CA 1.563 13 residues pruned to eliminate duplicates Z: 43 36.618 2.039 0.854 0.627 0.952 0.619 CA 1.392 43 residues pruned to eliminate duplicates Z: 47 39.718 2.053 0.901 0.647 0.913 0.630 CA 1.433 47 residues pruned to eliminate duplicates Z: 20 27.044 2.130 0.628 0.930 1.000 0.895 CA 1.251 20 residues pruned to eliminate duplicates Z: 9 12.224 1.862 1.235 0.617 0.875 0.750 CA 1.062 Z: 7 5.476 1.672 0.734 0.410 0.667 0.500 CA 1.271 9 residues pruned to eliminate duplicates Z: 39 34.962 2.057 0.762 0.598 0.974 0.553 CA 1.464 16 residues pruned to eliminate duplicates Z: 8 2.694 1.375 0.387 0.391 0.571 0.429 N 1.050 13 residues pruned to eliminate duplicates Z: 19 24.685 1.863 0.818 0.882 1.000 0.444 CB 1.243 19 residues pruned to eliminate duplicates Z: 12 8.901 1.810 0.763 0.382 0.909 0.636 CB 1.048 12 residues pruned to eliminate duplicates 7 1.806 1.294 0.468 0.407 0.667 0.333 N 0.642 ? Z: 40 26.972 1.890 0.723 0.567 0.897 0.436 CB 1.385 40 residues pruned to eliminate duplicates Z: 10 9.245 1.721 0.341 0.915 1.000 0.778 CA 0.944 10 residues pruned to eliminate duplicates Z: 16 22.813 1.997 0.554 0.889 1.000 0.600 CA 1.366 16 residues pruned to eliminate duplicates Z: 9 6.089 1.688 0.032 0.658 1.000 0.625 C 1.067 Z: 8 6.306 1.720 0.942 0.271 0.857 0.286 CB 1.080 8 residues pruned to eliminate duplicates Z: 61 43.316 2.077 0.835 0.645 0.950 0.583 CA 1.349 121 residues pruned to eliminate duplicates Z: 12 15.828 1.806 0.675 0.881 1.000 0.545 CA 1.142 12 residues pruned to eliminate duplicates Z: 19 29.336 2.099 0.786 0.918 1.000 0.944 CA 1.301 19 residues pruned to eliminate duplicates Z: 16 6.736 1.507 0.545 0.314 0.867 0.400 CA 1.059 10 residues pruned to eliminate duplicates Z: 15 16.359 1.739 0.617 0.906 1.000 0.286 CA 1.106 16 residues pruned to eliminate duplicates Z: 72 54.289 2.131 0.911 0.635 0.958 0.648 CA 1.455 72 residues pruned to eliminate duplicates Z: 20 19.478 1.982 0.449 0.902 0.947 0.526 CA 1.172 20 residues pruned to eliminate duplicates Z: 35 27.742 1.946 0.855 0.660 0.912 0.588 CB 1.247 35 residues pruned to eliminate duplicates Z: 18 25.759 2.044 0.812 0.940 0.941 0.706 CA 1.244 18 residues pruned to eliminate duplicates Z: 21 19.225 1.893 0.691 0.880 0.950 0.450 CA 1.024 21 residues pruned to eliminate duplicates Z: 12 17.168 1.923 0.941 0.594 0.909 0.636 CA 1.394 Z: 14 10.807 1.751 0.704 0.441 0.769 0.462 CA 1.389 14 residues pruned to eliminate duplicates Z: 49 38.106 2.007 0.911 0.598 0.917 0.646 CA 1.425 49 residues pruned to eliminate duplicates Z: 23 15.557 1.621 0.800 0.766 0.864 0.636 CA 1.040 24 residues pruned to eliminate duplicates Z: 34 26.529 1.982 0.750 0.594 0.939 0.455 CB 1.296 Z: 21 21.103 1.897 0.571 0.874 0.950 0.500 CA 1.212 21 residues pruned to eliminate duplicates Z: 21 21.529 1.966 0.587 0.862 1.000 0.700 CA 1.133 Z: 61 42.630 2.059 0.736 0.648 0.950 0.733 CA 1.412 61 residues pruned to eliminate duplicates Z: 13 13.186 1.837 0.691 0.426 0.917 0.417 CA 1.444 13 residues pruned to eliminate duplicates Z: 64 43.968 2.027 0.746 0.639 0.937 0.587 CB 1.468 64 residues pruned to eliminate duplicates Z: 9 9.819 1.592 0.537 0.765 1.000 0.375 CB 1.122 8 residues pruned to eliminate duplicates Z: 18 13.894 1.596 0.563 0.920 1.000 0.706 CA 0.952 18 residues pruned to eliminate duplicates Z: 62 48.412 2.132 0.871 0.663 0.934 0.508 CA 1.430 96 residues pruned to eliminate duplicates Z: 16 11.932 1.612 0.506 0.937 1.000 0.867 CA 0.883 16 residues pruned to eliminate duplicates Z: 6 4.385 1.755 0.236 0.665 0.800 0.600 N 0.970 Z: 17 20.951 1.876 0.791 0.808 0.938 0.562 CB 1.271 Z: 16 13.101 1.860 0.198 0.894 1.000 0.667 CA 1.089 16 residues pruned to eliminate duplicates Z: 8 11.637 2.080 0.744 0.841 0.571 0.286 CB 1.582 8 residues pruned to eliminate duplicates Z: 22 33.888 2.019 0.970 0.916 0.952 0.714 CA 1.379 21 residues pruned to eliminate duplicates Z: 11 7.837 1.571 0.322 0.478 0.900 0.500 N 1.355 Z: 9 16.837 1.783 1.179 0.872 1.000 0.750 CB 1.117 8 residues pruned to eliminate duplicates Z: 19 11.124 1.819 0.562 0.406 0.722 0.444 CA 1.411 19 residues pruned to eliminate duplicates Z: 18 7.673 1.622 0.521 0.363 0.765 0.529 CA 1.142 6 residues pruned to eliminate duplicates Z: 40 20.872 1.775 0.745 0.616 0.897 0.462 CB 1.078 39 residues pruned to eliminate duplicates Z: 6 6.936 1.503 0.416 0.579 1.000 0.600 CA 1.350 Z: 56 39.673 2.061 0.810 0.693 0.945 0.636 CA 1.271 45 residues pruned to eliminate duplicates Z: 19 18.510 1.914 0.476 0.893 0.944 0.778 CA 1.174 19 residues pruned to eliminate duplicates Z: 49 35.637 2.035 0.809 0.652 0.875 0.667 CA 1.386 49 residues pruned to eliminate duplicates Z: 11 5.507 1.622 0.452 0.485 0.800 0.700 CB 0.938 Z: 6 4.960 1.476 0.407 0.775 0.800 0.600 C 1.047 6 residues pruned to eliminate duplicates Z: 16 21.917 2.013 0.566 0.910 1.000 0.933 CA 1.273 16 residues pruned to eliminate duplicates Z: 14 13.348 1.853 0.789 0.501 0.923 0.538 CA 1.208 14 residues pruned to eliminate duplicates Z: 18 15.815 1.589 0.652 0.940 1.000 0.706 CB 1.015 16 residues pruned to eliminate duplicates Z: 36 36.597 2.106 0.874 0.674 0.943 0.486 CA 1.417 34 residues pruned to eliminate duplicates Z: 6 7.039 1.601 0.668 0.586 1.000 0.600 CA 1.086 6 residues pruned to eliminate duplicates Z: 58 44.346 2.005 0.950 0.680 0.965 0.561 CB 1.319 58 residues pruned to eliminate duplicates Z: 17 12.722 1.928 0.651 0.383 0.875 0.562 CA 1.293 17 residues pruned to eliminate duplicates Z: 11 12.539 1.909 0.776 0.507 0.800 0.400 CA 1.452 11 residues pruned to eliminate duplicates Z: 27 20.878 1.885 0.739 0.573 0.923 0.769 CA 1.261 27 residues pruned to eliminate duplicates Z: 19 9.052 1.478 0.193 0.906 1.000 0.889 CA 0.861 19 residues pruned to eliminate duplicates Z: 14 11.704 1.729 0.508 0.829 0.923 0.769 CA 1.015 14 residues pruned to eliminate duplicates Z: 15 7.287 1.692 0.406 0.554 0.786 0.500 CA 0.988 15 residues pruned to eliminate duplicates Z: 19 25.731 2.024 0.612 0.935 1.000 0.611 CA 1.296 19 residues pruned to eliminate duplicates Z: 17 12.186 1.734 0.611 0.486 0.938 0.750 CB 1.180 17 residues pruned to eliminate duplicates Z: 6 2.184 1.502 0.255 0.480 0.800 0.800 CB 0.660 Z: 44 37.110 2.072 0.840 0.656 0.977 0.488 CA 1.314 43 residues pruned to eliminate duplicates Z: 25 15.028 1.636 0.647 0.713 0.917 0.625 CA 1.024 25 residues pruned to eliminate duplicates Z: 13 12.775 1.731 0.891 0.833 0.917 0.500 CA 0.922 13 residues pruned to eliminate duplicates Z: 17 12.432 1.704 0.807 0.311 0.938 0.500 CB 1.328 17 residues pruned to eliminate duplicates Z: 12 22.668 2.046 1.195 0.650 0.909 0.818 CB 1.456 15 residues pruned to eliminate duplicates Z: 12 9.508 1.610 0.614 0.478 0.909 0.455 N 1.241 Z: 13 6.997 1.631 0.301 0.605 1.000 0.750 CA 0.861 13 residues pruned to eliminate duplicates Z: 20 18.571 1.896 0.468 0.909 0.947 0.737 CA 1.147 20 residues pruned to eliminate duplicates Z: 13 17.076 1.927 0.690 0.854 0.917 0.667 CA 1.220 13 residues pruned to eliminate duplicates Z: 14 11.492 1.814 0.671 0.377 0.923 0.308 CA 1.299 14 residues pruned to eliminate duplicates Z: 11 12.925 1.871 0.709 0.890 0.800 0.300 CB 1.150 11 residues pruned to eliminate duplicates Z: 39 41.295 2.079 1.031 0.673 0.947 0.605 CA 1.428 39 residues pruned to eliminate duplicates Z: 7 3.629 1.256 0.393 0.656 0.833 0.667 O 0.879 Z: 27 29.190 2.079 0.857 0.643 1.000 0.577 CB 1.297 27 residues pruned to eliminate duplicates Z: 60 52.566 2.144 0.986 0.691 0.966 0.525 CB 1.397 51 residues pruned to eliminate duplicates Z: 8 6.621 1.898 0.479 0.580 0.714 0.429 CA 1.156 8 residues pruned to eliminate duplicates Z: 15 9.063 1.792 0.372 0.498 0.786 0.357 CB 1.257 14 residues pruned to eliminate duplicates Z: 12 9.336 1.525 1.024 0.468 0.818 0.636 N 1.151 Z: 17 20.248 1.915 0.796 0.855 1.000 0.625 CA 1.086 17 residues pruned to eliminate duplicates Z: 26 22.956 2.031 0.664 0.567 0.920 0.640 CB 1.384 26 residues pruned to eliminate duplicates Z: 20 26.901 2.089 0.630 0.907 0.947 0.632 CA 1.360 20 residues pruned to eliminate duplicates Z: 14 15.409 1.751 0.823 0.813 1.000 0.385 CA 1.019 14 residues pruned to eliminate duplicates Z: 12 13.168 1.821 0.798 0.809 0.909 0.545 CB 1.020 12 residues pruned to eliminate duplicates Z: 11 12.501 1.890 0.659 0.707 0.800 0.600 CA 1.306 11 residues pruned to eliminate duplicates Z: 6 7.201 1.774 0.098 0.672 1.000 0.600 CA 1.411 6 residues pruned to eliminate duplicates Z: 15 25.488 2.055 0.956 0.908 0.929 0.500 CA 1.296 15 residues pruned to eliminate duplicates 6 1.225 1.374 0.484 0.333 1.000 0.800 CB 0.323 ? Z: 55 42.383 2.108 0.880 0.580 0.944 0.537 CB 1.426 55 residues pruned to eliminate duplicates Z: 40 36.155 2.058 0.879 0.673 0.974 0.718 CA 1.310 40 residues pruned to eliminate duplicates Z: 13 23.570 2.012 0.581 0.926 1.000 1.000 CA 1.500 13 residues pruned to eliminate duplicates Z: 42 35.880 2.017 0.905 0.631 0.951 0.683 CA 1.356 42 residues pruned to eliminate duplicates Z: 7 3.805 1.463 0.516 0.265 1.000 0.500 CB 0.916 4 residues pruned to eliminate duplicates Z: 17 12.494 1.727 0.871 0.425 0.875 0.625 CB 1.195 17 residues pruned to eliminate duplicates Z: 15 13.792 1.828 1.050 0.457 0.857 0.357 CB 1.199 15 residues pruned to eliminate duplicates Z: 7 6.034 2.011 0.390 0.482 1.000 0.500 CB 0.898 7 residues pruned to eliminate duplicates Z: 6 6.032 1.756 0.480 0.806 0.800 0.200 CA 0.993 6 residues pruned to eliminate duplicates Z: 58 46.358 2.087 0.823 0.684 0.930 0.561 CB 1.466 58 residues pruned to eliminate duplicates Z: 9 15.050 2.133 0.409 0.877 1.000 1.000 CA 1.286 9 residues pruned to eliminate duplicates Z: 18 11.635 1.580 0.402 0.907 1.000 0.882 CA 0.905 18 residues pruned to eliminate duplicates Z: 23 21.610 1.947 0.454 0.826 1.000 0.818 CA 1.227 23 residues pruned to eliminate duplicates Z: 13 10.698 1.741 0.458 0.889 1.000 0.917 CA 0.876 13 residues pruned to eliminate duplicates Z: 17 5.659 1.592 0.502 0.332 0.875 0.438 CB 0.813 17 residues pruned to eliminate duplicates Z: 17 9.864 1.607 0.144 0.908 1.000 0.875 CA 0.953 17 residues pruned to eliminate duplicates Z: 10 11.970 1.997 0.583 0.406 1.000 0.556 CB 1.394 10 residues pruned to eliminate duplicates Z: 14 10.290 1.616 0.683 0.518 0.923 0.615 CA 1.117 21 residues pruned to eliminate duplicates Z: 32 31.934 2.157 0.773 0.677 0.968 0.581 CA 1.316 32 residues pruned to eliminate duplicates Z: 15 11.994 1.621 0.603 0.489 1.000 0.643 N 1.247 14 residues pruned to eliminate duplicates Z: 6 5.457 1.612 0.707 0.661 0.800 0.800 CA 0.955 Z: 7 2.922 1.597 0.527 0.170 0.667 0.500 CA 1.096 7 residues pruned to eliminate duplicates Z: 30 28.840 1.969 0.913 0.715 0.966 0.586 CA 1.212 32 residues pruned to eliminate duplicates Z: 10 4.589 1.784 0.165 0.365 0.667 0.333 CA 1.275 10 residues pruned to eliminate duplicates Z: 9 8.444 1.616 0.649 0.902 0.875 0.625 CA 0.913 11 residues pruned to eliminate duplicates Z: 42 38.062 2.106 0.922 0.663 0.976 0.463 CA 1.294 42 residues pruned to eliminate duplicates Z: 32 28.624 2.048 0.784 0.592 0.968 0.645 CB 1.332 32 residues pruned to eliminate duplicates Z: 13 21.205 1.948 0.567 0.896 1.000 0.583 CB 1.437 13 residues pruned to eliminate duplicates Z: 11 11.497 1.821 0.561 0.899 0.900 0.800 CB 1.016 11 residues pruned to eliminate duplicates Z: 12 13.424 1.607 0.830 0.599 1.000 0.818 N 1.252 12 residues pruned to eliminate duplicates Z: 18 9.019 1.541 0.230 0.916 0.941 0.882 CA 0.866 18 residues pruned to eliminate duplicates Z: 10 3.474 1.697 0.239 0.161 0.667 0.556 CB 1.249 Z: 11 4.934 1.485 0.298 0.440 0.900 0.600 CA 0.957 81 residues pruned to eliminate duplicates Z: 13 16.399 1.819 0.757 0.918 1.000 0.583 CA 1.045 13 residues pruned to eliminate duplicates Z: 9 3.944 1.570 0.121 0.541 0.750 0.375 CA 1.015 Z: 10 11.343 1.566 1.141 0.525 1.000 0.667 CA 1.100 Z: 13 17.767 1.988 0.232 0.910 1.000 0.917 CA 1.485 13 residues pruned to eliminate duplicates Z: 18 13.426 1.766 0.732 0.523 1.000 0.647 CA 1.040 18 residues pruned to eliminate duplicates Z: 11 4.157 1.214 0.589 0.440 0.700 0.400 CA 1.036 Z: 18 13.186 1.600 0.607 0.928 1.000 0.529 CA 0.871 18 residues pruned to eliminate duplicates Z: 23 25.342 2.057 0.801 0.580 0.909 0.455 CB 1.486 23 residues pruned to eliminate duplicates Z: 13 11.740 1.718 0.396 0.930 1.000 0.917 CB 0.988 13 residues pruned to eliminate duplicates Z: 21 27.444 2.044 0.729 0.913 0.950 0.750 CA 1.294 Z: 17 21.689 1.990 0.656 0.864 1.000 0.688 CA 1.206 17 residues pruned to eliminate duplicates Z: 30 40.311 2.148 0.917 0.733 1.000 0.793 CA 1.474 52 residues pruned to eliminate duplicates Z: 20 30.403 2.025 0.785 0.874 1.000 0.474 CA 1.404 20 residues pruned to eliminate duplicates Z: 12 15.150 1.818 0.718 0.911 0.909 0.455 CA 1.140 12 residues pruned to eliminate duplicates 7 1.439 1.493 0.274 0.083 0.500 0.333 CB 1.059 ? Z: 17 25.436 2.020 0.889 0.894 1.000 0.688 CA 1.196 17 residues pruned to eliminate duplicates Z: 18 32.511 2.093 1.050 0.882 0.941 0.353 CA 1.413 18 residues pruned to eliminate duplicates Z: 6 2.183 1.545 -0.397 0.506 1.000 0.400 C 1.042 6 residues pruned to eliminate duplicates Z: 7 7.192 1.360 1.111 0.821 1.000 0.833 CB 0.774 6 residues pruned to eliminate duplicates Z: 13 29.212 2.200 0.778 0.923 1.000 0.750 CA 1.516 Z: 8 5.172 1.664 -0.111 0.692 0.857 0.857 O 1.293 6 residues pruned to eliminate duplicates Z: 17 5.665 1.358 0.663 0.299 0.812 0.500 CB 0.967 16 residues pruned to eliminate duplicates Z: 7 9.107 2.091 0.701 0.490 0.833 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 22 11.834 1.627 0.550 0.685 0.905 0.667 CA 0.955 22 residues pruned to eliminate duplicates Z: 21 28.677 2.133 0.839 0.618 1.000 0.800 CA 1.462 20 residues pruned to eliminate duplicates Z: 30 30.321 2.062 0.722 0.608 0.931 0.586 CA 1.537 30 residues pruned to eliminate duplicates Z: 10 13.388 1.756 0.866 0.655 1.000 0.778 N 1.179 12 residues pruned to eliminate duplicates Z: 9 9.135 1.811 0.740 0.529 0.750 0.625 CA 1.328 9 residues pruned to eliminate duplicates Z: 13 20.879 1.980 0.890 0.849 0.833 0.500 CB 1.433 Z: 6 2.366 1.515 0.303 0.595 0.800 0.400 CB 0.612 Z: 15 7.367 1.476 0.297 0.889 0.929 0.786 CA 0.797 15 residues pruned to eliminate duplicates Z: 12 12.755 1.955 0.083 0.907 1.000 0.909 CA 1.291 12 residues pruned to eliminate duplicates Z: 39 31.192 1.999 0.810 0.611 0.921 0.605 CA 1.368 39 residues pruned to eliminate duplicates Z: 7 2.925 1.325 0.234 0.359 0.833 0.333 CB 1.019 Z: 10 3.207 1.550 0.490 0.164 0.778 0.222 CB 0.895 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 14.124 2.029 0.513 0.622 1.000 0.545 CA 1.236 12 residues pruned to eliminate duplicates Z: 13 14.313 1.951 0.724 0.557 0.917 0.667 CA 1.268 13 residues pruned to eliminate duplicates Z: 10 19.767 2.154 0.867 0.681 1.000 0.556 CA 1.388 10 residues pruned to eliminate duplicates Z: 12 15.233 2.008 0.734 0.544 1.000 0.545 CA 1.263 12 residues pruned to eliminate duplicates Z: 10 17.219 2.151 0.691 0.627 1.000 0.667 CA 1.400 10 residues pruned to eliminate duplicates Z: 14 10.606 1.854 0.741 0.505 0.846 0.462 CA 1.072 14 residues pruned to eliminate duplicates Z: 23 20.934 1.967 0.885 0.488 0.864 0.545 CB 1.410 37 residues pruned to eliminate duplicates Z: 11 14.617 2.036 0.625 0.594 1.000 0.800 CA 1.277 8 residues pruned to eliminate duplicates Z: 9 11.690 1.806 0.524 0.725 0.875 0.750 CA 1.401 24 residues pruned to eliminate duplicates Z: 9 9.780 1.784 0.221 0.616 1.000 0.750 CA 1.423 9 residues pruned to eliminate duplicates Z: 12 8.636 1.816 0.288 0.501 0.818 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 10 6.074 1.795 0.248 0.520 0.889 0.444 CB 0.996 10 residues pruned to eliminate duplicates Z: 11 10.261 1.761 0.594 0.558 0.800 0.300 CB 1.365 9 residues pruned to eliminate duplicates Z: 7 9.245 1.837 0.489 0.816 0.833 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 7 9.560 1.904 0.175 0.757 1.000 0.500 CB 1.388 7 residues pruned to eliminate duplicates Z: 10 12.131 1.826 0.918 0.508 0.889 0.667 CB 1.289 8 residues pruned to eliminate duplicates Z: 7 13.511 1.881 0.602 0.769 1.000 0.833 CA 1.442 7 residues pruned to eliminate duplicates Z: 7 14.752 1.938 0.667 0.731 1.000 0.667 CA 1.515 7 residues pruned to eliminate duplicates Z: 11 13.975 1.780 0.836 0.631 0.900 0.700 CA 1.328 10 residues pruned to eliminate duplicates Z: 8 9.264 1.714 0.503 0.676 1.000 0.429 CA 1.156 8 residues pruned to eliminate duplicates Z: 11 15.556 2.094 0.949 0.529 0.900 0.600 CA 1.302 Z: 6 2.172 1.572 0.964 0.313 0.600 0.200 CA 0.645 6 residues pruned to eliminate duplicates Z: 12 16.010 1.981 1.116 0.533 0.818 0.455 CA 1.362 11 residues pruned to eliminate duplicates Z: 11 13.176 2.052 0.823 0.552 0.800 0.500 CA 1.323 11 residues pruned to eliminate duplicates Z: 12 17.004 2.056 1.074 0.535 0.909 0.545 CA 1.278 12 residues pruned to eliminate duplicates Z: 12 14.428 2.034 0.977 0.548 0.818 0.545 CA 1.262 12 residues pruned to eliminate duplicates Z: 11 14.243 2.016 1.029 0.564 0.900 0.600 CA 1.150 11 residues pruned to eliminate duplicates Z: 12 15.089 1.885 0.845 0.553 1.000 0.727 CA 1.242 12 residues pruned to eliminate duplicates Z: 40 26.039 1.980 0.756 0.435 0.974 0.692 CA 1.316 26 residues pruned to eliminate duplicates Z: 16 23.043 2.002 0.681 0.874 0.933 0.733 CA 1.378 16 residues pruned to eliminate duplicates Z: 41 38.328 2.066 0.872 0.627 1.000 0.675 CA 1.390 40 residues pruned to eliminate duplicates Z: 14 29.208 2.091 0.989 0.892 1.000 0.385 CB 1.399 14 residues pruned to eliminate duplicates Z: 25 26.399 2.081 0.715 0.655 1.000 0.500 CB 1.307 25 residues pruned to eliminate duplicates Z: 60 45.403 2.129 0.787 0.640 0.983 0.559 CA 1.386 113 residues pruned to eliminate duplicates Z: 26 30.483 2.114 0.804 0.632 1.000 0.600 CB 1.412 Z: 16 24.256 1.964 0.916 0.916 0.933 0.667 CB 1.259 16 residues pruned to eliminate duplicates Z: 67 48.172 2.124 0.835 0.642 0.970 0.621 CA 1.374 93 residues pruned to eliminate duplicates Z: 26 25.760 2.074 0.770 0.618 0.920 0.480 CB 1.365 Z: 13 25.681 2.122 1.156 0.902 0.833 0.500 CA 1.387 13 residues pruned to eliminate duplicates Z: 51 47.159 2.159 0.841 0.687 0.980 0.580 CB 1.442 26 residues pruned to eliminate duplicates Z: 14 27.129 2.044 0.896 0.864 1.000 0.615 CA 1.423 14 residues pruned to eliminate duplicates Z: 62 52.189 2.141 0.884 0.668 0.984 0.672 CA 1.442 113 residues pruned to eliminate duplicates Z: 13 27.571 2.128 1.016 0.899 1.000 0.583 CA 1.326 Z: 15 25.429 2.121 0.708 0.898 1.000 0.643 CA 1.342 15 residues pruned to eliminate duplicates Z: 17 27.182 1.992 0.986 0.763 1.000 0.500 CA 1.360 16 residues pruned to eliminate duplicates Z: 16 25.995 2.113 0.991 0.792 0.933 0.800 CA 1.323 16 residues pruned to eliminate duplicates Z: 33 26.828 1.946 0.821 0.627 0.906 0.562 CA 1.309 14 residues pruned to eliminate duplicates Z: 6 3.867 1.636 1.142 0.100 0.800 0.600 CA 1.028 6 residues pruned to eliminate duplicates Z: 23 16.122 1.800 0.788 0.395 0.955 0.409 CA 1.250 17 residues pruned to eliminate duplicates Z: 10 4.749 1.845 0.296 0.296 0.889 0.333 CB 0.935 10 residues pruned to eliminate duplicates Z: 26 22.435 2.055 0.695 0.606 0.920 0.560 CB 1.266 26 residues pruned to eliminate duplicates Z: 61 46.892 2.139 0.822 0.660 0.950 0.633 CA 1.409 100 residues pruned to eliminate duplicates Z: 70 53.636 2.143 0.852 0.656 0.971 0.638 CA 1.449 70 residues pruned to eliminate duplicates Z: 62 52.616 2.162 1.017 0.667 0.951 0.541 CB 1.392 61 residues pruned to eliminate duplicates Z: 6 7.901 1.988 0.668 0.293 1.000 0.600 CA 1.343 Z: 6 2.234 1.397 1.059 0.262 0.800 0.600 CA 0.570 Z: 22 35.069 2.150 0.987 0.844 0.952 0.714 CA 1.400 Z: 20 30.620 2.256 0.832 0.865 0.895 0.632 CA 1.392 20 residues pruned to eliminate duplicates Z: 60 47.151 2.150 0.860 0.660 0.932 0.644 CA 1.420 88 residues pruned to eliminate duplicates Z: 62 50.428 2.155 0.869 0.669 0.951 0.656 CA 1.443 62 residues pruned to eliminate duplicates Z: 71 54.670 2.163 0.856 0.664 0.971 0.571 CA 1.439 71 residues pruned to eliminate duplicates Z: 62 50.586 2.140 0.898 0.664 0.967 0.639 CA 1.416 68 residues pruned to eliminate duplicates Z: 52 40.685 2.113 0.833 0.675 0.922 0.451 CA 1.358 Z: 21 32.027 2.070 0.949 0.902 1.000 0.650 CA 1.266 22 residues pruned to eliminate duplicates Z: 20 28.602 2.149 0.689 0.902 1.000 0.632 CA 1.290 20 residues pruned to eliminate duplicates Z: 63 50.522 2.130 0.946 0.646 0.952 0.548 CB 1.420 114 residues pruned to eliminate duplicates Z: 61 47.924 2.152 0.906 0.660 0.950 0.617 CA 1.368 61 residues pruned to eliminate duplicates Z: 61 52.087 2.160 0.870 0.685 0.967 0.450 CB 1.453 62 residues pruned to eliminate duplicates Z: 21 30.474 2.067 0.877 0.913 0.950 0.550 CA 1.309 Z: 21 30.644 2.061 0.919 0.905 0.950 0.600 CA 1.298 21 residues pruned to eliminate duplicates Z: 19 38.451 2.268 0.925 0.951 0.944 0.556 CA 1.514 21 residues pruned to eliminate duplicates Z: 19 34.725 2.253 0.882 0.927 0.944 0.611 CA 1.432 19 residues pruned to eliminate duplicates Z: 31 40.189 2.197 0.893 0.758 0.967 0.600 CA 1.450 50 residues pruned to eliminate duplicates Z: 49 48.756 2.167 1.007 0.679 0.958 0.458 CA 1.432 Z: 21 28.586 2.107 0.935 0.824 0.850 0.400 CA 1.394 21 residues pruned to eliminate duplicates Z: 66 43.269 2.093 0.821 0.631 0.862 0.492 CB 1.446 115 residues pruned to eliminate duplicates Z: 43 34.377 1.992 0.817 0.602 0.929 0.452 CA 1.432 43 residues pruned to eliminate duplicates Z: 6 2.508 1.865 1.206 0.317 0.800 0.800 CB 0.417 6 residues pruned to eliminate duplicates Z: 61 54.073 2.163 0.938 0.680 1.000 0.500 CA 1.412 61 residues pruned to eliminate duplicates Z: 60 48.684 2.176 0.929 0.678 0.915 0.593 CA 1.400 60 residues pruned to eliminate duplicates Z: 61 54.966 2.173 0.898 0.673 0.983 0.567 CA 1.493 61 residues pruned to eliminate duplicates Z: 60 52.250 2.183 0.897 0.678 0.949 0.610 CA 1.469 60 residues pruned to eliminate duplicates Z: 62 52.365 2.142 0.872 0.675 0.967 0.590 CA 1.472 62 residues pruned to eliminate duplicates Z: 66 50.589 2.127 0.916 0.635 0.938 0.508 CB 1.445 66 residues pruned to eliminate duplicates Z: 65 49.298 2.130 0.869 0.631 0.953 0.562 CA 1.436 65 residues pruned to eliminate duplicates Z: 67 48.762 2.131 0.846 0.635 0.955 0.621 CA 1.409 67 residues pruned to eliminate duplicates Z: 33 34.356 2.051 0.896 0.657 0.906 0.562 CB 1.489 33 residues pruned to eliminate duplicates Z: 45 30.487 2.026 0.739 0.596 0.841 0.705 CA 1.414 45 residues pruned to eliminate duplicates Z: 12 8.275 1.844 0.659 0.328 0.727 0.545 CB 1.354 11 residues pruned to eliminate duplicates Z: 6 5.442 1.452 0.582 0.414 1.000 1.000 CA 1.160 6 residues pruned to eliminate duplicates Z: 65 42.873 2.056 0.812 0.664 0.906 0.688 CA 1.363 65 residues pruned to eliminate duplicates Z: 64 43.790 2.000 0.966 0.595 0.937 0.508 CA 1.369 64 residues pruned to eliminate duplicates Z: 48 44.925 2.089 0.925 0.671 0.957 0.702 CA 1.454 48 residues pruned to eliminate duplicates Z: 81 52.887 1.978 0.953 0.653 0.963 0.613 CB 1.379 81 residues pruned to eliminate duplicates Z: 63 47.243 2.046 1.020 0.640 0.919 0.629 CA 1.385 63 residues pruned to eliminate duplicates Z: 46 38.377 2.081 0.827 0.608 0.933 0.733 CA 1.455 46 residues pruned to eliminate duplicates Z: 35 36.700 2.123 0.866 0.692 0.971 0.765 CA 1.374 35 residues pruned to eliminate duplicates Z: 50 35.350 1.989 0.946 0.582 0.918 0.612 CA 1.313 50 residues pruned to eliminate duplicates Z: 45 43.865 2.078 1.084 0.655 0.932 0.636 CA 1.419 45 residues pruned to eliminate duplicates Z: 35 32.946 2.029 0.850 0.661 0.971 0.529 CA 1.336 35 residues pruned to eliminate duplicates Z: 79 47.674 1.994 0.803 0.648 0.949 0.590 CB 1.379 79 residues pruned to eliminate duplicates Z: 45 42.434 2.029 1.054 0.604 0.932 0.614 CB 1.491 45 residues pruned to eliminate duplicates Z: 44 43.299 2.038 0.953 0.645 0.977 0.628 CA 1.484 44 residues pruned to eliminate duplicates Z: 33 43.730 2.129 1.021 0.716 1.000 0.656 CA 1.478 33 residues pruned to eliminate duplicates Z: 66 49.005 2.037 0.877 0.670 0.954 0.569 CB 1.424 66 residues pruned to eliminate duplicates Z: 45 43.414 2.078 0.963 0.644 0.932 0.591 CA 1.506 45 residues pruned to eliminate duplicates Z: 47 38.439 2.069 0.899 0.600 0.913 0.696 CA 1.436 47 residues pruned to eliminate duplicates Z: 31 32.901 2.062 0.922 0.661 0.933 0.533 CA 1.399 31 residues pruned to eliminate duplicates Z: 65 43.641 2.034 0.818 0.664 0.969 0.547 CA 1.308 65 residues pruned to eliminate duplicates Z: 35 32.881 2.036 0.872 0.638 0.971 0.676 CA 1.340 35 residues pruned to eliminate duplicates Z: 79 48.745 1.980 0.825 0.629 0.962 0.590 CA 1.407 79 residues pruned to eliminate duplicates Z: 31 32.148 2.098 0.924 0.677 0.900 0.600 CA 1.373 31 residues pruned to eliminate duplicates Z: 63 44.155 1.977 0.863 0.640 0.952 0.468 CA 1.403 63 residues pruned to eliminate duplicates Z: 66 51.646 2.022 1.009 0.672 0.954 0.615 CB 1.410 66 residues pruned to eliminate duplicates Z: 48 45.878 2.073 0.980 0.662 0.936 0.681 CA 1.498 48 residues pruned to eliminate duplicates Z: 47 41.491 2.062 0.903 0.648 0.935 0.587 CA 1.453 47 residues pruned to eliminate duplicates Z: 35 39.392 2.095 0.934 0.735 0.941 0.676 CA 1.433 35 residues pruned to eliminate duplicates Z: 35 38.254 2.043 0.966 0.744 0.971 0.765 CA 1.353 35 residues pruned to eliminate duplicates Z: 61 38.554 1.984 0.929 0.598 0.867 0.550 CA 1.366 61 residues pruned to eliminate duplicates Z: 27 22.830 1.913 0.695 0.581 0.923 0.615 CA 1.384 27 residues pruned to eliminate duplicates Z: 57 45.647 2.091 0.823 0.675 0.911 0.625 CB 1.496 57 residues pruned to eliminate duplicates Z: 15 22.019 2.112 0.557 0.793 0.929 0.500 CB 1.491 15 residues pruned to eliminate duplicates Z: 61 37.678 2.052 0.628 0.619 0.933 0.600 CA 1.394 61 residues pruned to eliminate duplicates Z: 23 23.447 2.046 0.744 0.571 0.864 0.455 CB 1.514 23 residues pruned to eliminate duplicates Z: 23 20.583 2.004 0.668 0.634 0.818 0.500 CB 1.416 23 residues pruned to eliminate duplicates Z: 58 41.964 2.079 0.708 0.683 0.912 0.684 CB 1.450 58 residues pruned to eliminate duplicates Z: 28 29.544 2.055 0.810 0.606 0.889 0.667 CA 1.554 28 residues pruned to eliminate duplicates Z: 62 42.824 2.039 0.773 0.633 0.918 0.590 CB 1.458 62 residues pruned to eliminate duplicates Z: 61 42.893 2.063 0.768 0.632 0.917 0.683 CA 1.463 61 residues pruned to eliminate duplicates Z: 61 45.542 2.073 0.715 0.651 0.983 0.617 CB 1.461 61 residues pruned to eliminate duplicates Z: 22 26.798 2.070 0.785 0.572 0.952 0.524 CB 1.550 22 residues pruned to eliminate duplicates Z: 62 40.593 2.062 0.636 0.650 0.934 0.623 CA 1.434 62 residues pruned to eliminate duplicates Z: 60 45.131 2.072 0.737 0.646 0.983 0.661 CA 1.449 60 residues pruned to eliminate duplicates Z: 22 27.414 2.101 0.667 0.629 1.000 0.619 CB 1.513 22 residues pruned to eliminate duplicates Z: 28 22.516 1.958 0.633 0.520 0.926 0.556 CB 1.435 28 residues pruned to eliminate duplicates Z: 24 24.786 2.054 0.665 0.596 0.913 0.391 CB 1.510 24 residues pruned to eliminate duplicates Z: 62 42.531 2.032 0.766 0.624 0.934 0.590 CB 1.445 62 residues pruned to eliminate duplicates Z: 29 31.705 2.013 0.940 0.633 0.893 0.536 CA 1.517 29 residues pruned to eliminate duplicates Z: 61 44.143 2.074 0.760 0.611 0.950 0.600 CB 1.479 61 residues pruned to eliminate duplicates Z: 59 46.338 2.087 0.761 0.671 0.966 0.707 CB 1.465 59 residues pruned to eliminate duplicates Z: 61 45.523 2.046 0.792 0.664 0.967 0.633 CB 1.424 61 residues pruned to eliminate duplicates Z: 61 43.238 2.078 0.721 0.644 0.933 0.533 CA 1.461 61 residues pruned to eliminate duplicates Z: 43 33.610 2.082 0.683 0.597 0.905 0.595 CB 1.491 43 residues pruned to eliminate duplicates Z: 39 32.680 2.058 0.673 0.667 0.921 0.711 CA 1.432 39 residues pruned to eliminate duplicates Z: 59 41.746 2.063 0.737 0.666 0.897 0.569 CB 1.463 59 residues pruned to eliminate duplicates Z: 60 43.653 2.085 0.694 0.650 0.966 0.576 CA 1.448 60 residues pruned to eliminate duplicates Z: 39 35.899 2.112 0.731 0.652 0.921 0.526 CB 1.502 39 residues pruned to eliminate duplicates Z: 71 40.062 2.019 0.650 0.610 0.900 0.586 CB 1.438 71 residues pruned to eliminate duplicates Z: 59 42.699 2.093 0.663 0.667 0.931 0.603 CA 1.482 59 residues pruned to eliminate duplicates Z: 58 42.217 2.085 0.677 0.670 0.947 0.561 CB 1.444 58 residues pruned to eliminate duplicates Z: 41 35.657 2.078 0.808 0.648 0.900 0.575 CB 1.452 41 residues pruned to eliminate duplicates Z: 57 44.459 2.076 0.761 0.682 0.946 0.643 CA 1.453 57 residues pruned to eliminate duplicates Z: 62 39.772 2.058 0.694 0.639 0.918 0.525 CB 1.396 62 residues pruned to eliminate duplicates Z: 59 45.643 2.074 0.792 0.663 0.948 0.569 CB 1.462 59 residues pruned to eliminate duplicates Z: 56 46.868 2.099 0.788 0.680 0.964 0.618 CB 1.480 56 residues pruned to eliminate duplicates Z: 61 44.264 2.089 0.758 0.634 0.933 0.583 CB 1.471 61 residues pruned to eliminate duplicates Z: 60 43.233 2.099 0.692 0.645 0.932 0.610 CB 1.485 60 residues pruned to eliminate duplicates Z: 59 47.893 2.071 0.851 0.668 0.948 0.603 CA 1.481 59 residues pruned to eliminate duplicates Z: 60 45.749 2.075 0.788 0.674 0.949 0.627 CB 1.441 60 residues pruned to eliminate duplicates Z: 58 44.560 2.091 0.812 0.659 0.895 0.579 CA 1.502 58 residues pruned to eliminate duplicates Z: 59 42.108 2.048 0.759 0.665 0.914 0.638 CB 1.442 59 residues pruned to eliminate duplicates Z: 68 49.127 2.108 0.811 0.606 0.940 0.552 CA 1.512 78 residues pruned to eliminate duplicates Z: 16 20.623 1.846 0.960 0.920 1.000 0.667 CA 1.036 16 residues pruned to eliminate duplicates Z: 61 47.030 2.065 0.889 0.631 0.950 0.533 CB 1.449 61 residues pruned to eliminate duplicates Z: 37 28.124 2.002 0.710 0.635 0.944 0.528 CA 1.277 37 residues pruned to eliminate duplicates Z: 60 44.833 2.055 0.752 0.665 0.949 0.610 CB 1.466 60 residues pruned to eliminate duplicates Z: 58 45.259 2.075 0.735 0.684 0.947 0.632 CB 1.484 58 residues pruned to eliminate duplicates Z: 58 42.418 2.080 0.682 0.673 0.947 0.649 CB 1.445 58 residues pruned to eliminate duplicates Z: 59 40.139 2.043 0.776 0.611 0.931 0.534 CA 1.404 59 residues pruned to eliminate duplicates Z: 62 41.357 2.047 0.779 0.632 0.902 0.557 CB 1.425 62 residues pruned to eliminate duplicates Z: 61 45.508 2.084 0.804 0.644 0.950 0.567 CB 1.437 61 residues pruned to eliminate duplicates Z: 61 44.277 2.081 0.705 0.652 0.967 0.633 CB 1.447 61 residues pruned to eliminate duplicates Z: 64 41.621 2.013 0.833 0.615 0.905 0.571 CB 1.409 64 residues pruned to eliminate duplicates Z: 33 32.225 2.002 0.760 0.719 0.969 0.594 CB 1.369 33 residues pruned to eliminate duplicates Z: 68 53.357 2.113 0.899 0.620 0.940 0.597 CB 1.542 68 residues pruned to eliminate duplicates Z: 82 53.088 2.075 0.855 0.608 0.914 0.642 CA 1.514 82 residues pruned to eliminate duplicates Z: 45 32.957 2.043 0.783 0.581 0.864 0.523 CA 1.461 45 residues pruned to eliminate duplicates Z: 50 30.482 1.929 0.801 0.536 0.898 0.673 CA 1.347 50 residues pruned to eliminate duplicates Z: 15 16.596 2.060 0.849 0.448 0.857 0.643 CA 1.432 15 residues pruned to eliminate duplicates Z: 16 18.140 1.994 0.813 0.408 1.000 0.733 CA 1.427 16 residues pruned to eliminate duplicates Z: 93 50.914 2.001 0.846 0.607 0.946 0.641 CA 1.373 93 residues pruned to eliminate duplicates Z: 16 16.467 1.956 0.893 0.465 0.867 0.667 CA 1.373 16 residues pruned to eliminate duplicates Z: 24 20.001 1.964 0.719 0.376 0.957 0.652 CA 1.474 24 residues pruned to eliminate duplicates Z: 15 24.190 2.056 1.191 0.512 1.000 0.786 CA 1.418 15 residues pruned to eliminate duplicates Z: 14 12.636 2.015 0.707 0.462 0.846 0.615 CB 1.251 14 residues pruned to eliminate duplicates Z: 31 24.567 1.921 0.875 0.430 0.933 0.533 CA 1.435 31 residues pruned to eliminate duplicates Z: 34 22.789 1.853 0.778 0.449 0.939 0.636 CA 1.352 34 residues pruned to eliminate duplicates Z: 32 16.215 1.800 0.672 0.405 0.806 0.548 CB 1.325 32 residues pruned to eliminate duplicates Z: 17 15.977 1.823 0.832 0.475 0.875 0.500 N 1.403 17 residues pruned to eliminate duplicates Z: 21 22.356 2.006 0.775 0.526 1.000 0.500 CA 1.368 21 residues pruned to eliminate duplicates Z: 32 18.884 1.889 0.749 0.397 0.871 0.484 CA 1.315 32 residues pruned to eliminate duplicates Z: 13 15.469 1.994 0.837 0.476 0.917 0.417 CA 1.363 13 residues pruned to eliminate duplicates Z: 30 22.098 1.935 0.806 0.465 0.897 0.552 CA 1.357 30 residues pruned to eliminate duplicates Z: 15 15.654 1.875 0.990 0.493 0.857 0.429 CA 1.317 15 residues pruned to eliminate duplicates Z: 29 19.702 1.903 0.805 0.440 0.857 0.536 CA 1.346 29 residues pruned to eliminate duplicates Z: 11 19.430 2.148 0.848 0.503 1.000 0.500 CA 1.544 11 residues pruned to eliminate duplicates Z: 22 15.389 1.878 0.715 0.400 0.810 0.476 CA 1.430 22 residues pruned to eliminate duplicates Z: 31 21.666 1.860 0.808 0.435 0.933 0.600 CA 1.349 31 residues pruned to eliminate duplicates Z: 30 20.167 1.876 0.753 0.391 0.897 0.586 CA 1.426 30 residues pruned to eliminate duplicates Z: 23 18.205 1.951 0.751 0.401 0.864 0.455 CA 1.459 23 residues pruned to eliminate duplicates Z: 88 47.214 1.970 0.816 0.587 0.943 0.644 CA 1.382 88 residues pruned to eliminate duplicates Z: 14 12.842 1.871 0.802 0.457 0.846 0.385 N 1.304 14 residues pruned to eliminate duplicates Z: 21 22.160 1.927 0.728 0.712 1.000 0.700 CA 1.227 21 residues pruned to eliminate duplicates Z: 65 45.313 2.047 0.821 0.642 0.969 0.688 CA 1.374 65 residues pruned to eliminate duplicates Z: 64 45.502 2.055 0.822 0.692 0.937 0.730 CA 1.372 64 residues pruned to eliminate duplicates Z: 26 20.879 1.911 0.558 0.648 0.960 0.600 CB 1.273 26 residues pruned to eliminate duplicates Z: 23 21.741 1.955 0.762 0.729 0.864 0.591 CA 1.267 23 residues pruned to eliminate duplicates Z: 65 46.270 2.051 0.805 0.666 0.984 0.766 CA 1.361 65 residues pruned to eliminate duplicates Z: 65 47.364 2.051 0.933 0.692 0.938 0.781 CA 1.337 65 residues pruned to eliminate duplicates Z: 65 48.225 2.055 0.885 0.660 0.969 0.703 CA 1.385 65 residues pruned to eliminate duplicates Z: 78 48.073 1.975 0.841 0.620 0.961 0.584 CA 1.399 78 residues pruned to eliminate duplicates Z: 62 47.657 2.061 0.856 0.691 0.967 0.787 CA 1.386 62 residues pruned to eliminate duplicates Z: 18 21.096 1.994 0.752 0.838 0.941 0.765 CA 1.163 18 residues pruned to eliminate duplicates Z: 44 23.946 1.803 0.696 0.552 0.930 0.581 CB 1.220 44 residues pruned to eliminate duplicates Z: 81 46.911 1.999 0.805 0.625 0.925 0.600 CA 1.396 81 residues pruned to eliminate duplicates Z: 65 51.173 2.033 0.914 0.700 0.953 0.672 CA 1.437 65 residues pruned to eliminate duplicates Z: 22 26.510 2.019 0.784 0.759 0.952 0.810 CA 1.340 22 residues pruned to eliminate duplicates Z: 32 18.954 1.832 0.774 0.613 0.839 0.581 CB 1.122 32 residues pruned to eliminate duplicates Z: 23 12.638 1.764 0.710 0.394 0.909 0.227 CB 1.099 23 residues pruned to eliminate duplicates Z: 19 11.195 1.873 0.646 0.492 0.833 0.500 CB 1.036 19 residues pruned to eliminate duplicates Z: 25 11.405 1.728 0.670 0.472 0.917 0.333 CB 0.905 25 residues pruned to eliminate duplicates Z: 8 7.757 1.959 0.492 0.495 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 4.681 1.795 0.582 0.451 0.800 0.400 CB 0.969 6 residues pruned to eliminate duplicates 257 residues left after pruning, divided into chains as follows: A: 6 B: 44 C: 10 D: 9 E: 12 F: 11 G: 7 H: 158 CC for partial structure against native data = 33.78 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.355, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.414, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.500, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.523, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.528, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.530, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.533, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.534, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2430 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 446 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 67 46.232 2.069 0.873 0.653 0.894 0.591 CA 1.425 B: 59 35.437 1.869 0.790 0.678 0.931 0.500 CB 1.268 C: 13 16.621 2.041 0.733 0.437 1.000 0.583 CB 1.447 D: 70 51.447 2.058 0.918 0.642 0.942 0.623 CB 1.458 67 residues pruned to eliminate duplicates E: 43 34.825 2.054 0.880 0.626 0.881 0.595 CA 1.403 43 residues pruned to eliminate duplicates F: 11 15.959 1.964 0.932 0.712 0.900 0.700 CB 1.219 11 residues pruned to eliminate duplicates G: 60 31.093 1.887 0.669 0.649 0.932 0.610 CB 1.199 60 residues pruned to eliminate duplicates H: 34 36.533 2.069 0.912 0.697 0.970 0.697 CA 1.385 34 residues pruned to eliminate duplicates I: 14 15.971 1.937 0.710 0.827 0.923 0.692 CA 1.092 14 residues pruned to eliminate duplicates J: 21 26.252 1.999 0.700 0.878 0.950 0.500 CA 1.319 21 residues pruned to eliminate duplicates K: 19 26.534 1.931 0.812 0.893 1.000 0.556 CA 1.284 L: 14 23.999 1.978 0.606 0.922 1.000 0.846 CA 1.474 M: 14 26.343 2.081 1.044 0.883 0.923 0.462 CA 1.346 14 residues pruned to eliminate duplicates N: 16 31.781 2.054 0.965 0.943 1.000 0.800 CA 1.410 O: 9 5.954 1.707 0.519 0.486 0.750 0.250 CA 1.097 P: 32 32.778 2.081 0.852 0.691 0.968 0.710 CA 1.325 32 residues pruned to eliminate duplicates Q: 7 12.787 1.911 0.847 0.560 1.000 0.667 CA 1.395 6 residues pruned to eliminate duplicates R: 20 29.141 2.099 0.654 0.901 1.000 0.737 CA 1.375 20 residues pruned to eliminate duplicates S: 20 20.421 1.893 0.531 0.871 1.000 0.842 CA 1.179 20 residues pruned to eliminate duplicates T: 9 9.697 1.930 0.762 0.546 0.875 0.625 CA 1.101 U: 12 5.194 1.664 0.416 0.267 0.727 0.455 CA 1.192 V: 12 16.257 1.935 0.808 0.510 1.000 0.727 CA 1.387 13 residues pruned to eliminate duplicates W: 8 6.920 1.720 0.231 0.737 0.857 0.714 CA 1.165 X: 13 14.713 1.919 0.532 0.599 0.917 0.667 CB 1.434 Y: 12 15.839 1.922 0.938 0.554 0.909 0.455 CA 1.339 Z: 22 23.732 2.069 0.618 0.644 0.905 0.619 CB 1.495 13 residues pruned to eliminate duplicates Z: 20 24.317 1.974 0.647 0.939 1.000 0.947 CA 1.193 17 residues pruned to eliminate duplicates Z: 16 24.512 1.941 0.942 0.915 0.933 0.533 CA 1.272 16 residues pruned to eliminate duplicates Z: 10 9.651 1.764 0.931 0.553 0.889 0.556 CA 1.009 9 residues pruned to eliminate duplicates Z: 20 22.003 2.021 0.494 0.905 1.000 0.895 CA 1.190 20 residues pruned to eliminate duplicates Z: 19 27.527 2.036 0.675 0.880 0.944 0.611 CA 1.460 21 residues pruned to eliminate duplicates Z: 21 25.298 1.947 0.636 0.906 0.900 0.600 CA 1.403 18 residues pruned to eliminate duplicates Z: 17 22.490 2.004 0.687 0.873 1.000 0.625 CA 1.211 17 residues pruned to eliminate duplicates Z: 14 11.042 1.877 0.448 0.466 0.923 0.462 CA 1.264 14 residues pruned to eliminate duplicates Z: 13 21.068 1.929 0.794 0.899 0.917 0.583 CB 1.370 13 residues pruned to eliminate duplicates Z: 10 18.298 2.020 0.590 0.910 1.000 0.889 CA 1.347 10 residues pruned to eliminate duplicates Z: 12 15.368 2.014 0.675 0.551 0.909 0.455 CA 1.437 12 residues pruned to eliminate duplicates Z: 19 25.690 1.884 0.934 0.902 0.944 0.611 CA 1.254 19 residues pruned to eliminate duplicates Z: 21 18.536 1.913 0.453 0.895 0.950 0.900 CA 1.125 21 residues pruned to eliminate duplicates Z: 13 24.257 2.080 0.709 0.917 0.917 0.833 CB 1.518 13 residues pruned to eliminate duplicates Z: 11 15.451 1.958 0.780 0.636 1.000 0.700 CA 1.234 Z: 15 18.221 1.984 0.458 0.900 1.000 0.857 CA 1.202 15 residues pruned to eliminate duplicates Z: 18 20.844 1.933 0.613 0.867 0.941 0.412 CA 1.259 18 residues pruned to eliminate duplicates Z: 10 12.970 1.924 0.695 0.649 0.889 0.778 CA 1.298 10 residues pruned to eliminate duplicates Z: 19 27.288 2.124 0.621 0.905 0.944 0.556 CA 1.408 19 residues pruned to eliminate duplicates Z: 19 19.019 1.864 0.686 0.868 0.889 0.778 CA 1.173 19 residues pruned to eliminate duplicates Z: 19 25.851 2.044 0.655 0.933 0.889 0.611 CA 1.414 20 residues pruned to eliminate duplicates Z: 20 17.055 1.935 0.298 0.872 0.947 0.895 CA 1.198 20 residues pruned to eliminate duplicates Z: 64 49.419 2.088 0.898 0.671 0.937 0.651 CA 1.433 64 residues pruned to eliminate duplicates Z: 18 23.721 1.962 0.755 0.878 1.000 0.471 CB 1.212 18 residues pruned to eliminate duplicates Z: 17 21.844 1.957 0.681 0.931 1.000 0.875 CA 1.160 17 residues pruned to eliminate duplicates Z: 12 19.880 2.037 0.699 0.616 1.000 0.727 CA 1.551 12 residues pruned to eliminate duplicates Z: 19 32.809 2.189 0.810 0.928 0.944 0.722 CA 1.447 19 residues pruned to eliminate duplicates Z: 62 39.866 2.034 0.723 0.632 0.869 0.590 CA 1.480 41 residues pruned to eliminate duplicates Z: 11 14.661 2.034 0.403 0.906 0.900 0.600 CA 1.284 11 residues pruned to eliminate duplicates Z: 9 13.144 2.087 0.403 0.834 1.000 0.625 CA 1.190 9 residues pruned to eliminate duplicates Z: 11 18.109 1.990 0.791 0.625 1.000 0.700 CA 1.429 11 residues pruned to eliminate duplicates Z: 19 24.890 2.017 0.524 0.883 0.944 0.611 CA 1.461 19 residues pruned to eliminate duplicates Z: 8 9.853 1.871 0.943 0.685 0.857 0.571 CB 1.009 Z: 11 6.450 1.719 0.359 0.342 0.700 0.500 CB 1.482 10 residues pruned to eliminate duplicates Z: 31 25.740 2.006 0.740 0.658 0.867 0.533 CA 1.342 18 residues pruned to eliminate duplicates Z: 45 41.707 2.123 0.842 0.660 0.909 0.727 CA 1.525 45 residues pruned to eliminate duplicates Z: 16 17.355 1.991 0.963 0.495 0.933 0.533 CB 1.234 16 residues pruned to eliminate duplicates Z: 20 21.807 2.002 0.529 0.898 1.000 0.789 CA 1.169 20 residues pruned to eliminate duplicates Z: 20 15.666 2.034 0.253 0.909 0.947 0.632 CA 1.056 20 residues pruned to eliminate duplicates Z: 33 31.755 2.078 0.658 0.707 0.938 0.594 CA 1.440 36 residues pruned to eliminate duplicates Z: 62 47.959 2.105 0.801 0.678 0.951 0.623 CA 1.446 62 residues pruned to eliminate duplicates Z: 19 20.727 1.911 0.732 0.934 0.944 0.611 CB 1.090 19 residues pruned to eliminate duplicates Z: 13 24.750 2.028 0.531 0.936 1.000 0.500 CB 1.603 13 residues pruned to eliminate duplicates Z: 16 18.272 1.969 0.572 0.862 0.933 0.533 CA 1.199 16 residues pruned to eliminate duplicates Z: 6 4.482 1.475 0.974 0.583 0.800 0.800 N 0.795 Z: 21 23.047 1.942 0.517 0.911 0.950 0.700 CA 1.306 21 residues pruned to eliminate duplicates Z: 19 30.830 2.113 0.711 0.935 1.000 0.500 CA 1.400 19 residues pruned to eliminate duplicates Z: 27 31.428 2.079 0.873 0.631 0.923 0.577 CB 1.515 27 residues pruned to eliminate duplicates Z: 32 28.088 1.975 0.717 0.694 0.935 0.548 CB 1.331 32 residues pruned to eliminate duplicates Z: 19 17.495 1.884 0.447 0.824 1.000 0.667 CA 1.143 19 residues pruned to eliminate duplicates Z: 20 21.965 2.016 0.538 0.908 0.947 0.789 CA 1.218 20 residues pruned to eliminate duplicates Z: 20 26.686 2.082 0.661 0.922 1.000 0.579 CA 1.246 20 residues pruned to eliminate duplicates Z: 14 21.570 1.973 0.433 0.910 1.000 0.615 CA 1.500 14 residues pruned to eliminate duplicates Z: 15 17.341 2.038 0.458 0.904 0.857 0.571 CA 1.296 15 residues pruned to eliminate duplicates Z: 21 21.565 1.948 0.509 0.894 0.950 0.800 CA 1.238 21 residues pruned to eliminate duplicates Z: 68 46.094 2.054 0.783 0.647 0.955 0.612 CB 1.403 68 residues pruned to eliminate duplicates Z: 27 24.224 1.929 0.868 0.679 0.885 0.500 CB 1.264 27 residues pruned to eliminate duplicates Z: 16 20.533 1.995 0.745 0.874 0.867 0.400 CB 1.279 16 residues pruned to eliminate duplicates Z: 20 27.897 2.095 0.692 0.900 1.000 0.526 CA 1.290 20 residues pruned to eliminate duplicates Z: 11 23.459 2.128 0.654 0.916 0.900 0.500 CB 1.654 11 residues pruned to eliminate duplicates Z: 13 15.489 1.745 0.691 0.908 1.000 0.917 CA 1.076 13 residues pruned to eliminate duplicates Z: 15 11.811 1.768 0.526 0.863 0.929 0.857 CA 0.925 Z: 18 19.891 1.937 0.657 0.922 1.000 0.824 CA 1.058 18 residues pruned to eliminate duplicates Z: 65 50.729 2.077 0.871 0.695 0.953 0.578 CB 1.433 65 residues pruned to eliminate duplicates Z: 10 5.965 1.748 0.191 0.425 0.889 0.444 CB 1.162 Z: 47 43.610 2.122 0.917 0.647 0.935 0.739 CA 1.474 47 residues pruned to eliminate duplicates Z: 20 16.027 1.848 0.339 0.879 0.895 0.737 CB 1.204 20 residues pruned to eliminate duplicates Z: 57 44.694 2.077 0.763 0.673 0.929 0.643 CB 1.498 58 residues pruned to eliminate duplicates Z: 7 8.161 1.656 0.320 0.780 1.000 0.667 CA 1.190 6 residues pruned to eliminate duplicates Z: 60 45.201 2.080 0.744 0.679 0.966 0.525 CA 1.425 60 residues pruned to eliminate duplicates Z: 14 10.045 1.767 0.545 0.532 0.846 0.615 CA 1.169 14 residues pruned to eliminate duplicates Z: 13 13.153 1.803 0.277 0.861 1.000 1.000 CB 1.211 12 residues pruned to eliminate duplicates Z: 48 27.937 1.954 0.717 0.554 0.915 0.468 CB 1.260 44 residues pruned to eliminate duplicates Z: 21 22.858 1.972 0.760 0.861 0.900 0.600 CA 1.203 21 residues pruned to eliminate duplicates Z: 19 20.721 1.982 0.504 0.864 0.889 0.556 CA 1.351 19 residues pruned to eliminate duplicates Z: 21 22.482 1.951 0.450 0.895 0.950 0.750 CA 1.341 21 residues pruned to eliminate duplicates Z: 21 26.016 1.949 0.759 0.900 0.900 0.850 CA 1.347 21 residues pruned to eliminate duplicates Z: 23 23.232 1.949 0.956 0.608 0.955 0.591 CA 1.229 23 residues pruned to eliminate duplicates Z: 58 45.170 2.110 0.652 0.675 0.965 0.649 CB 1.514 58 residues pruned to eliminate duplicates Z: 18 20.407 1.986 0.522 0.896 1.000 0.765 CA 1.172 18 residues pruned to eliminate duplicates Z: 12 15.063 2.044 0.414 0.608 1.000 0.636 CA 1.418 12 residues pruned to eliminate duplicates Z: 12 6.211 1.774 0.288 0.325 0.636 0.273 O 1.562 6 residues pruned to eliminate duplicates Z: 11 12.429 1.908 0.725 0.560 0.900 0.600 CA 1.251 12 residues pruned to eliminate duplicates Z: 16 14.005 2.009 0.860 0.382 0.800 0.533 CB 1.371 16 residues pruned to eliminate duplicates Z: 14 21.298 1.946 0.655 0.896 0.923 0.538 CB 1.423 14 residues pruned to eliminate duplicates Z: 13 22.485 1.988 1.059 0.899 0.917 0.583 CA 1.237 15 residues pruned to eliminate duplicates Z: 8 9.162 1.721 0.332 0.635 1.000 0.571 CA 1.332 Z: 17 17.458 1.986 0.340 0.880 1.000 0.750 CA 1.188 17 residues pruned to eliminate duplicates Z: 53 40.784 2.040 0.670 0.662 0.981 0.635 CB 1.457 53 residues pruned to eliminate duplicates Z: 14 11.095 1.684 0.678 0.541 0.846 0.538 CB 1.236 14 residues pruned to eliminate duplicates Z: 17 13.973 1.822 0.650 0.513 0.875 0.438 CA 1.311 13 residues pruned to eliminate duplicates Z: 26 19.616 1.820 0.811 0.545 0.960 0.640 CA 1.187 46 residues pruned to eliminate duplicates Z: 62 42.524 2.015 0.713 0.657 0.951 0.607 CA 1.434 62 residues pruned to eliminate duplicates Z: 6 7.464 1.573 1.051 0.654 0.800 0.600 CA 1.121 6 residues pruned to eliminate duplicates Z: 20 26.951 2.002 0.815 0.893 0.895 0.526 CA 1.365 20 residues pruned to eliminate duplicates Z: 6 2.302 1.503 0.347 0.307 0.600 0.600 N 1.050 Z: 14 7.324 1.617 0.490 0.361 0.769 0.462 CA 1.272 14 residues pruned to eliminate duplicates Z: 13 28.813 2.043 0.796 0.934 1.000 0.417 CB 1.580 13 residues pruned to eliminate duplicates Z: 11 6.035 1.849 0.625 0.327 0.800 0.500 CB 0.961 11 residues pruned to eliminate duplicates Z: 13 22.456 2.013 0.657 0.928 1.000 0.917 CA 1.361 13 residues pruned to eliminate duplicates Z: 13 17.523 1.995 0.625 0.902 1.000 0.583 CA 1.113 13 residues pruned to eliminate duplicates Z: 13 13.166 1.885 0.259 0.859 1.000 1.000 CB 1.178 13 residues pruned to eliminate duplicates Z: 19 30.736 2.166 0.787 0.907 0.944 0.500 CA 1.409 19 residues pruned to eliminate duplicates Z: 128 70.179 2.065 0.841 0.667 0.945 0.606 CB 1.486 127 residues pruned to eliminate duplicates Z: 48 39.370 2.068 0.883 0.614 0.915 0.702 CA 1.447 48 residues pruned to eliminate duplicates Z: 23 25.785 2.000 0.674 0.800 0.955 0.682 CA 1.324 23 residues pruned to eliminate duplicates Z: 19 19.798 1.847 0.599 0.886 1.000 0.667 CA 1.140 19 residues pruned to eliminate duplicates Z: 46 43.037 2.130 0.867 0.646 0.911 0.711 CA 1.546 49 residues pruned to eliminate duplicates Z: 31 20.093 1.859 0.794 0.459 0.900 0.633 CA 1.275 26 residues pruned to eliminate duplicates Z: 20 12.228 1.827 0.545 0.459 0.895 0.263 CA 1.158 20 residues pruned to eliminate duplicates Z: 6 7.073 1.952 0.020 0.839 1.000 0.800 CB 1.186 Z: 13 24.025 2.017 0.611 0.924 1.000 0.250 CA 1.498 13 residues pruned to eliminate duplicates Z: 17 16.345 1.778 0.762 0.906 0.938 0.438 CA 0.990 17 residues pruned to eliminate duplicates Z: 56 32.458 1.973 0.764 0.595 0.891 0.636 CA 1.289 55 residues pruned to eliminate duplicates Z: 14 15.203 2.052 0.532 0.494 1.000 0.538 CA 1.350 14 residues pruned to eliminate duplicates Z: 18 19.223 1.887 0.565 0.938 1.000 0.706 CA 1.098 18 residues pruned to eliminate duplicates Z: 21 23.614 1.942 0.566 0.878 0.900 0.500 CA 1.400 21 residues pruned to eliminate duplicates Z: 34 26.624 1.920 0.784 0.664 0.909 0.576 CB 1.278 34 residues pruned to eliminate duplicates Z: 13 22.049 1.977 0.864 0.910 1.000 0.583 CA 1.225 13 residues pruned to eliminate duplicates Z: 6 6.995 1.622 0.840 0.710 1.000 0.600 CA 0.866 6 residues pruned to eliminate duplicates Z: 21 30.672 1.967 0.791 0.903 1.000 0.600 CA 1.388 21 residues pruned to eliminate duplicates Z: 18 24.396 2.026 0.703 0.724 1.000 0.588 CA 1.401 18 residues pruned to eliminate duplicates Z: 8 6.384 1.709 0.536 0.538 0.857 0.714 CA 1.034 Z: 18 23.756 1.983 0.742 0.891 1.000 0.765 CA 1.199 18 residues pruned to eliminate duplicates Z: 10 12.843 1.901 0.952 0.625 0.889 0.778 CB 1.154 7 residues pruned to eliminate duplicates Z: 15 12.638 1.796 0.592 0.859 0.929 0.857 CA 0.936 14 residues pruned to eliminate duplicates Z: 12 13.585 1.797 0.461 0.911 1.000 0.818 CA 1.106 12 residues pruned to eliminate duplicates Z: 62 40.386 2.003 0.845 0.629 0.885 0.508 CA 1.400 62 residues pruned to eliminate duplicates Z: 18 31.753 2.131 0.779 0.922 0.941 0.235 CA 1.517 18 residues pruned to eliminate duplicates Z: 12 13.599 1.911 0.782 0.463 1.000 0.636 CA 1.251 11 residues pruned to eliminate duplicates Z: 17 22.819 1.956 0.704 0.912 1.000 0.625 CA 1.212 17 residues pruned to eliminate duplicates Z: 59 48.067 2.086 0.763 0.678 0.948 0.603 CB 1.536 59 residues pruned to eliminate duplicates Z: 20 17.485 1.813 0.458 0.857 1.000 0.842 CA 1.119 20 residues pruned to eliminate duplicates Z: 20 18.820 1.804 0.727 0.927 0.895 0.421 CB 1.086 20 residues pruned to eliminate duplicates Z: 58 32.799 1.889 0.694 0.668 0.930 0.632 CB 1.250 58 residues pruned to eliminate duplicates Z: 15 16.109 1.671 0.807 0.860 1.000 0.643 CA 1.048 15 residues pruned to eliminate duplicates Z: 12 12.442 1.945 0.563 0.879 0.909 0.818 CA 0.984 12 residues pruned to eliminate duplicates Z: 7 2.888 1.821 0.248 0.086 0.833 0.333 CB 1.062 7 residues pruned to eliminate duplicates Z: 17 15.056 1.952 0.210 0.935 1.000 1.000 CA 1.111 17 residues pruned to eliminate duplicates Z: 12 13.280 1.859 0.958 0.451 0.909 0.545 CA 1.273 12 residues pruned to eliminate duplicates Z: 13 19.017 1.917 0.804 0.596 0.917 0.667 CA 1.580 14 residues pruned to eliminate duplicates Z: 25 19.605 1.919 0.745 0.484 0.917 0.458 CA 1.324 25 residues pruned to eliminate duplicates Z: 18 24.579 1.993 0.635 0.907 1.000 0.765 CA 1.300 18 residues pruned to eliminate duplicates Z: 19 21.432 1.892 0.738 0.927 0.944 0.667 CB 1.140 19 residues pruned to eliminate duplicates Z: 36 17.379 1.803 0.556 0.645 0.914 0.657 CA 1.000 36 residues pruned to eliminate duplicates Z: 10 13.016 2.063 0.981 0.484 0.778 0.444 CB 1.387 10 residues pruned to eliminate duplicates Z: 19 26.266 1.914 0.856 0.905 0.944 0.500 CA 1.313 19 residues pruned to eliminate duplicates Z: 19 13.307 1.942 0.634 0.402 0.889 0.389 CB 1.233 19 residues pruned to eliminate duplicates Z: 13 13.129 1.750 0.529 0.919 0.917 0.833 CA 1.089 13 residues pruned to eliminate duplicates Z: 8 10.004 1.734 1.147 0.394 0.857 0.429 N 1.326 8 residues pruned to eliminate duplicates Z: 19 18.056 1.898 0.473 0.936 1.000 0.444 CB 1.061 19 residues pruned to eliminate duplicates Z: 7 8.792 1.844 0.312 0.696 1.000 0.833 CB 1.240 7 residues pruned to eliminate duplicates Z: 8 8.955 1.671 0.557 0.769 1.000 0.714 CA 1.025 8 residues pruned to eliminate duplicates Z: 9 8.306 1.656 0.249 0.783 1.000 0.875 CB 1.107 Z: 24 18.110 1.945 0.616 0.570 0.913 0.565 CB 1.230 24 residues pruned to eliminate duplicates Z: 15 14.353 1.719 0.602 0.909 1.000 0.714 CA 0.989 15 residues pruned to eliminate duplicates Z: 9 4.670 1.662 0.003 0.576 0.750 0.375 CB 1.228 9 residues pruned to eliminate duplicates Z: 20 19.318 1.963 0.425 0.912 1.000 0.842 CA 1.122 20 residues pruned to eliminate duplicates Z: 18 26.063 1.975 0.827 0.905 0.941 0.353 CA 1.325 18 residues pruned to eliminate duplicates Z: 8 3.680 1.481 -0.075 0.569 1.000 0.429 CB 0.950 Z: 12 16.444 1.980 0.552 0.818 0.909 0.455 CA 1.347 12 residues pruned to eliminate duplicates Z: 17 16.713 1.863 0.467 0.912 1.000 0.500 CA 1.083 17 residues pruned to eliminate duplicates Z: 20 19.933 1.860 0.680 0.919 0.947 0.579 CA 1.088 20 residues pruned to eliminate duplicates 7 1.816 1.637 0.254 0.387 0.500 0.500 CB 0.814 ? Z: 20 27.184 2.086 0.810 0.911 0.947 0.632 CA 1.236 20 residues pruned to eliminate duplicates Z: 12 16.050 2.011 0.734 0.890 0.909 0.636 CA 1.099 12 residues pruned to eliminate duplicates Z: 45 32.676 2.031 0.729 0.669 0.932 0.500 CA 1.288 45 residues pruned to eliminate duplicates Z: 6 13.975 1.975 0.894 0.754 1.000 0.600 CB 1.332 9 residues pruned to eliminate duplicates Z: 6 2.614 1.370 0.775 0.293 0.800 0.400 CB 0.758 Z: 19 21.283 1.904 0.744 0.922 0.944 0.778 CA 1.125 19 residues pruned to eliminate duplicates Z: 47 27.872 1.850 0.796 0.558 0.891 0.630 CB 1.312 47 residues pruned to eliminate duplicates Z: 7 6.682 1.690 0.655 0.500 0.833 0.667 CB 1.171 Z: 37 29.859 1.984 0.749 0.573 0.917 0.556 CA 1.458 37 residues pruned to eliminate duplicates Z: 13 13.732 1.963 0.684 0.911 0.917 0.750 CA 0.927 13 residues pruned to eliminate duplicates Z: 16 17.638 1.676 0.765 0.919 1.000 0.533 CB 1.085 13 residues pruned to eliminate duplicates Z: 6 2.118 1.622 0.616 0.443 0.600 0.400 CB 0.639 6 residues pruned to eliminate duplicates Z: 20 15.765 1.828 0.416 0.914 1.000 0.737 CA 0.989 20 residues pruned to eliminate duplicates Z: 9 5.309 1.414 0.569 0.507 0.875 0.625 CA 0.960 Z: 8 4.795 1.684 0.061 0.665 0.857 0.714 CB 1.016 10 residues pruned to eliminate duplicates Z: 11 10.194 1.868 0.721 0.534 0.800 0.500 CA 1.212 11 residues pruned to eliminate duplicates Z: 21 27.651 2.022 0.767 0.880 0.950 0.550 CA 1.319 21 residues pruned to eliminate duplicates Z: 7 7.093 1.564 0.952 0.564 1.000 0.500 CB 0.892 Z: 19 8.141 1.704 0.492 0.382 0.833 0.556 CB 1.026 19 residues pruned to eliminate duplicates Z: 6 6.701 1.622 0.454 0.845 0.800 0.600 N 1.181 6 residues pruned to eliminate duplicates Z: 20 20.831 1.868 0.694 0.920 0.947 0.421 CA 1.123 20 residues pruned to eliminate duplicates Z: 15 18.881 1.724 0.822 0.913 1.000 0.714 CB 1.137 15 residues pruned to eliminate duplicates Z: 37 42.793 2.140 0.899 0.714 0.944 0.639 CA 1.531 37 residues pruned to eliminate duplicates Z: 6 7.550 1.593 0.546 0.795 1.000 1.000 CA 1.058 Z: 69 49.277 2.058 0.916 0.645 0.956 0.721 CA 1.384 69 residues pruned to eliminate duplicates Z: 17 22.681 2.023 0.686 0.934 1.000 0.938 CA 1.160 17 residues pruned to eliminate duplicates Z: 10 7.969 1.686 0.291 0.556 0.889 0.667 C 1.301 8 residues pruned to eliminate duplicates Z: 13 12.424 1.916 0.609 0.831 0.833 0.667 CA 1.049 13 residues pruned to eliminate duplicates Z: 14 19.157 1.879 0.793 0.931 1.000 0.846 CA 1.103 14 residues pruned to eliminate duplicates Z: 8 10.364 1.878 0.853 0.674 1.000 0.714 CA 0.959 8 residues pruned to eliminate duplicates Z: 40 42.716 2.121 0.938 0.670 0.949 0.641 CA 1.498 39 residues pruned to eliminate duplicates Z: 18 25.565 1.950 0.829 0.899 0.941 0.412 CA 1.320 18 residues pruned to eliminate duplicates Z: 19 18.196 1.879 0.578 0.889 0.889 0.500 CB 1.172 19 residues pruned to eliminate duplicates Z: 17 25.086 2.042 0.813 0.926 0.938 0.625 CA 1.267 17 residues pruned to eliminate duplicates Z: 61 49.389 2.081 0.860 0.643 0.950 0.600 CA 1.517 62 residues pruned to eliminate duplicates Z: 14 11.665 1.805 0.403 0.797 1.000 0.538 CA 0.985 14 residues pruned to eliminate duplicates Z: 9 5.732 1.729 0.342 0.398 0.750 0.625 C 1.296 Z: 6 3.913 1.535 -0.003 0.613 1.000 0.800 CB 1.027 Z: 14 15.065 1.905 0.630 0.565 0.923 0.538 CA 1.368 14 residues pruned to eliminate duplicates Z: 15 13.311 1.702 0.433 0.916 1.000 0.714 CA 1.030 15 residues pruned to eliminate duplicates Z: 14 18.535 1.951 0.990 0.856 0.923 0.615 CA 1.057 14 residues pruned to eliminate duplicates Z: 44 35.091 2.032 0.832 0.593 0.907 0.488 CB 1.450 44 residues pruned to eliminate duplicates Z: 7 8.441 1.778 0.755 0.657 0.833 0.833 CA 1.145 Z: 12 14.392 1.762 0.708 0.905 0.909 0.636 CA 1.129 12 residues pruned to eliminate duplicates Z: 13 14.496 1.977 0.722 0.895 0.833 0.750 CA 1.057 13 residues pruned to eliminate duplicates Z: 17 17.325 1.912 0.558 0.924 0.938 0.438 CB 1.089 17 residues pruned to eliminate duplicates Z: 9 10.994 1.936 0.916 0.450 0.875 0.500 CB 1.260 9 residues pruned to eliminate duplicates Z: 45 35.884 2.037 0.613 0.652 0.955 0.750 CA 1.496 45 residues pruned to eliminate duplicates Z: 24 15.162 1.762 0.741 0.614 0.870 0.609 CB 1.064 24 residues pruned to eliminate duplicates Z: 14 17.733 1.896 0.295 0.922 1.000 0.923 CA 1.409 14 residues pruned to eliminate duplicates Z: 8 5.492 1.901 0.175 0.593 0.857 0.857 CB 0.992 Z: 13 9.421 1.636 0.594 0.581 0.833 0.583 N 1.157 18 residues pruned to eliminate duplicates Z: 12 4.479 1.609 0.590 0.348 0.636 0.364 CA 0.978 12 residues pruned to eliminate duplicates Z: 7 8.587 1.822 0.207 0.818 1.000 0.667 CA 1.209 7 residues pruned to eliminate duplicates Z: 19 15.665 1.751 0.539 0.914 0.944 0.889 CA 1.026 19 residues pruned to eliminate duplicates Z: 8 11.389 1.921 0.823 0.689 1.000 1.000 CB 1.035 8 residues pruned to eliminate duplicates Z: 40 25.318 1.883 0.701 0.605 0.923 0.462 CB 1.240 40 residues pruned to eliminate duplicates Z: 7 2.641 1.730 0.060 0.419 0.667 0.333 CB 0.960 Z: 13 25.141 2.095 1.187 0.885 0.917 0.583 CA 1.247 13 residues pruned to eliminate duplicates Z: 6 2.589 1.152 0.102 0.681 1.000 0.600 CA 0.773 Z: 6 2.709 1.261 0.463 0.297 0.800 0.800 O 1.030 6 residues pruned to eliminate duplicates Z: 8 4.444 1.590 0.079 0.535 1.000 0.714 CA 0.945 8 residues pruned to eliminate duplicates Z: 10 6.685 1.811 0.279 0.497 0.889 0.778 CB 1.086 Z: 46 32.503 1.989 0.666 0.678 0.933 0.444 CA 1.329 46 residues pruned to eliminate duplicates Z: 21 14.945 1.766 0.563 0.599 0.950 0.750 CA 1.159 21 residues pruned to eliminate duplicates Z: 58 33.839 1.894 0.814 0.667 0.947 0.702 CB 1.180 58 residues pruned to eliminate duplicates Z: 7 6.529 1.880 0.501 0.337 1.000 0.333 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 2.663 1.273 0.184 0.529 1.000 0.800 CB 0.768 Z: 6 3.487 1.667 0.471 0.274 0.800 0.400 CB 1.028 Z: 9 2.776 1.394 0.305 0.271 0.625 0.250 CA 1.118 9 residues pruned to eliminate duplicates Z: 6 2.593 1.536 -0.342 0.595 1.000 0.600 N 1.048 Z: 59 47.790 2.060 0.743 0.691 0.983 0.517 CB 1.493 58 residues pruned to eliminate duplicates Z: 13 19.564 1.876 0.655 0.818 1.000 0.250 CA 1.379 13 residues pruned to eliminate duplicates Z: 7 2.621 1.230 0.215 0.517 1.000 0.667 N 0.704 Z: 19 23.153 1.989 0.604 0.910 1.000 0.889 CA 1.213 19 residues pruned to eliminate duplicates Z: 13 14.607 1.752 0.532 0.922 0.917 0.750 CA 1.206 13 residues pruned to eliminate duplicates Z: 10 8.726 1.658 0.492 0.500 1.000 0.556 CA 1.175 3 residues pruned to eliminate duplicates Z: 13 15.280 1.980 0.629 0.889 0.917 0.583 CA 1.074 13 residues pruned to eliminate duplicates Z: 15 4.904 1.670 0.222 0.304 0.857 0.357 CB 0.932 15 residues pruned to eliminate duplicates Z: 8 8.208 1.646 0.626 0.618 1.000 0.571 CA 1.036 8 residues pruned to eliminate duplicates Z: 7 3.670 1.663 0.591 0.563 1.000 0.667 CB 0.533 Z: 9 11.770 1.787 0.847 0.690 0.875 0.875 CB 1.211 12 residues pruned to eliminate duplicates Z: 13 5.897 1.709 0.285 0.427 0.917 0.667 CB 0.913 7 residues pruned to eliminate duplicates Z: 11 17.343 2.051 0.894 0.606 0.900 0.500 CA 1.418 11 residues pruned to eliminate duplicates Z: 28 23.069 1.975 0.859 0.698 0.889 0.667 CB 1.135 28 residues pruned to eliminate duplicates Z: 8 7.588 1.769 0.345 0.702 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 8 5.464 1.484 -0.026 0.751 1.000 0.571 CB 1.141 7 residues pruned to eliminate duplicates Z: 10 6.240 1.717 0.659 0.237 0.667 0.000 CA 1.487 11 residues pruned to eliminate duplicates Z: 7 6.939 1.737 0.682 0.848 1.000 0.833 CB 0.719 7 residues pruned to eliminate duplicates Z: 11 4.992 1.661 0.124 0.344 0.900 0.400 CB 1.113 11 residues pruned to eliminate duplicates Z: 9 8.566 2.063 0.477 0.572 1.000 0.500 CB 0.927 9 residues pruned to eliminate duplicates Z: 28 26.852 2.025 0.759 0.573 0.889 0.667 CB 1.521 30 residues pruned to eliminate duplicates Z: 9 4.631 1.491 0.183 0.430 0.875 0.625 N 1.141 Z: 11 8.244 1.757 0.210 0.639 1.000 0.900 CB 1.077 12 residues pruned to eliminate duplicates Z: 18 32.197 2.195 0.796 0.898 0.941 0.471 CA 1.506 18 residues pruned to eliminate duplicates Z: 15 14.534 1.691 0.600 0.925 1.000 0.857 CA 1.007 15 residues pruned to eliminate duplicates Z: 8 5.531 1.713 -0.126 0.823 1.000 0.857 C 1.056 Z: 28 27.161 2.004 0.675 0.686 0.963 0.704 CA 1.363 28 residues pruned to eliminate duplicates Z: 11 10.185 1.577 0.886 0.603 0.900 0.700 CB 1.091 11 residues pruned to eliminate duplicates Z: 23 15.908 1.991 0.619 0.392 0.864 0.545 CA 1.366 23 residues pruned to eliminate duplicates Z: 8 4.871 1.432 0.313 0.771 0.857 0.857 CB 0.898 8 residues pruned to eliminate duplicates Z: 19 19.538 1.890 0.765 0.924 0.944 0.556 CB 1.026 19 residues pruned to eliminate duplicates Z: 11 11.384 1.815 0.661 0.897 1.000 0.900 CA 0.855 11 residues pruned to eliminate duplicates Z: 19 15.681 1.849 0.334 0.877 1.000 0.889 CA 1.089 19 residues pruned to eliminate duplicates Z: 9 5.754 1.453 0.628 0.534 1.000 0.500 CB 0.832 Z: 27 16.439 1.782 0.650 0.628 0.923 0.731 CB 1.053 27 residues pruned to eliminate duplicates Z: 16 23.928 2.082 0.681 0.922 0.933 0.467 CA 1.330 16 residues pruned to eliminate duplicates Z: 19 21.961 1.963 0.629 0.873 1.000 0.611 CA 1.179 19 residues pruned to eliminate duplicates Z: 67 54.773 2.079 0.980 0.715 0.955 0.591 CB 1.412 66 residues pruned to eliminate duplicates Z: 18 10.717 1.662 0.673 0.416 0.824 0.529 CA 1.239 18 residues pruned to eliminate duplicates Z: 7 2.303 1.401 0.413 0.351 1.000 0.500 CA 0.558 7 residues pruned to eliminate duplicates Z: 72 41.492 1.973 0.713 0.622 0.887 0.493 CA 1.463 72 residues pruned to eliminate duplicates Z: 6 10.918 1.838 0.612 0.851 1.000 0.800 CA 1.219 6 residues pruned to eliminate duplicates Z: 7 5.226 1.605 0.311 0.531 1.000 0.500 CB 0.983 7 residues pruned to eliminate duplicates Z: 20 19.549 1.837 0.564 0.914 1.000 0.737 CA 1.104 20 residues pruned to eliminate duplicates Z: 11 13.308 2.027 0.782 0.473 0.900 0.400 CA 1.331 11 residues pruned to eliminate duplicates Z: 16 27.832 2.189 0.842 0.920 0.867 0.267 CA 1.448 16 residues pruned to eliminate duplicates Z: 25 22.587 1.921 0.727 0.732 0.917 0.667 CA 1.230 25 residues pruned to eliminate duplicates Z: 7 6.914 1.829 0.058 0.688 1.000 0.667 CA 1.228 7 residues pruned to eliminate duplicates Z: 21 27.175 1.992 0.758 0.745 0.950 0.500 CB 1.467 21 residues pruned to eliminate duplicates Z: 14 14.795 1.844 0.732 0.639 0.923 0.769 CA 1.222 14 residues pruned to eliminate duplicates Z: 20 16.984 1.835 0.455 0.921 0.947 0.842 CA 1.084 20 residues pruned to eliminate duplicates Z: 21 15.710 1.790 0.871 0.482 0.850 0.700 CA 1.257 21 residues pruned to eliminate duplicates Z: 42 32.929 2.079 0.626 0.631 0.927 0.707 CA 1.451 42 residues pruned to eliminate duplicates Z: 19 18.859 1.854 0.492 0.916 1.000 0.444 CB 1.135 19 residues pruned to eliminate duplicates Z: 14 11.370 1.666 0.680 0.501 0.923 0.462 CB 1.219 27 residues pruned to eliminate duplicates Z: 40 24.262 1.992 0.623 0.557 0.897 0.436 CA 1.267 40 residues pruned to eliminate duplicates Z: 7 3.371 1.435 0.423 0.306 0.833 0.667 CB 1.004 Z: 19 20.391 1.888 0.797 0.919 0.889 0.444 CB 1.124 19 residues pruned to eliminate duplicates Z: 10 9.871 1.922 0.593 0.523 0.889 0.556 CA 1.182 10 residues pruned to eliminate duplicates Z: 9 16.921 2.007 0.980 0.671 0.875 0.750 CA 1.468 9 residues pruned to eliminate duplicates Z: 20 14.847 1.697 0.500 0.943 0.947 0.789 CA 0.979 20 residues pruned to eliminate duplicates Z: 23 25.215 1.941 0.851 0.620 0.955 0.864 CA 1.399 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 12.010 1.870 0.833 0.600 1.000 0.833 CA 1.300 8 residues pruned to eliminate duplicates Z: 6 5.321 1.798 0.211 0.463 1.000 0.800 CA 1.134 6 residues pruned to eliminate duplicates Z: 7 11.029 1.783 1.080 0.579 0.833 0.667 CB 1.350 6 residues pruned to eliminate duplicates Z: 13 20.867 1.939 0.877 0.867 1.000 0.583 CA 1.211 13 residues pruned to eliminate duplicates Z: 44 31.658 2.046 0.747 0.645 0.907 0.581 CB 1.300 44 residues pruned to eliminate duplicates Z: 13 17.110 2.054 0.763 0.825 0.833 0.333 CA 1.235 13 residues pruned to eliminate duplicates Z: 29 21.646 1.944 0.652 0.583 0.893 0.536 CB 1.317 29 residues pruned to eliminate duplicates Z: 58 31.840 1.997 0.640 0.585 0.930 0.509 CA 1.277 58 residues pruned to eliminate duplicates Z: 18 21.164 2.047 0.644 0.733 1.000 0.588 CB 1.237 18 residues pruned to eliminate duplicates Z: 27 24.374 2.028 0.819 0.566 0.923 0.462 CB 1.318 27 residues pruned to eliminate duplicates Z: 17 20.672 2.092 0.879 0.625 0.938 0.562 CB 1.247 17 residues pruned to eliminate duplicates Z: 45 29.472 2.016 0.689 0.627 0.886 0.545 CA 1.306 45 residues pruned to eliminate duplicates Z: 71 40.299 1.937 0.800 0.589 0.943 0.486 CA 1.345 47 residues pruned to eliminate duplicates Z: 45 34.414 2.049 0.723 0.635 0.955 0.500 CB 1.356 45 residues pruned to eliminate duplicates Z: 18 17.475 2.062 0.742 0.593 0.882 0.294 CA 1.224 18 residues pruned to eliminate duplicates Z: 48 25.272 1.938 0.775 0.473 0.872 0.426 CA 1.262 22 residues pruned to eliminate duplicates Z: 6 5.122 1.588 0.488 0.430 1.000 0.400 CA 1.042 Z: 6 5.994 1.796 0.268 0.555 1.000 0.800 CB 1.116 Z: 47 32.812 1.988 0.715 0.684 0.935 0.435 CA 1.283 53 residues pruned to eliminate duplicates Z: 35 28.105 1.959 0.771 0.637 0.941 0.500 CA 1.298 35 residues pruned to eliminate duplicates Z: 45 26.948 2.042 0.546 0.670 0.886 0.636 CA 1.242 45 residues pruned to eliminate duplicates Z: 27 22.506 1.948 0.817 0.518 0.962 0.423 CA 1.274 27 residues pruned to eliminate duplicates Z: 28 21.885 1.995 0.829 0.594 0.852 0.593 CA 1.238 28 residues pruned to eliminate duplicates Z: 33 29.648 2.012 0.781 0.665 0.938 0.625 CB 1.339 33 residues pruned to eliminate duplicates Z: 25 23.236 1.953 0.798 0.705 0.875 0.625 CA 1.281 25 residues pruned to eliminate duplicates Z: 46 34.566 2.022 0.722 0.708 0.933 0.556 CA 1.312 46 residues pruned to eliminate duplicates Z: 23 28.122 1.981 0.997 0.770 1.000 0.682 CA 1.193 23 residues pruned to eliminate duplicates Z: 67 34.294 2.019 0.634 0.536 0.894 0.530 CA 1.381 67 residues pruned to eliminate duplicates Z: 69 41.035 2.003 0.830 0.611 0.897 0.647 CA 1.362 77 residues pruned to eliminate duplicates Z: 19 25.144 1.928 0.782 0.918 1.000 0.611 CA 1.216 19 residues pruned to eliminate duplicates Z: 58 30.028 1.998 0.647 0.571 0.860 0.544 CA 1.313 58 residues pruned to eliminate duplicates Z: 32 28.137 2.025 0.810 0.663 0.871 0.677 CA 1.362 32 residues pruned to eliminate duplicates Z: 32 29.299 2.032 0.779 0.647 0.935 0.581 CA 1.356 32 residues pruned to eliminate duplicates Z: 23 20.749 1.922 0.646 0.639 0.909 0.409 CA 1.350 23 residues pruned to eliminate duplicates Z: 52 29.430 1.972 0.779 0.619 0.843 0.471 CB 1.245 34 residues pruned to eliminate duplicates Z: 18 21.132 1.940 0.715 0.860 0.882 0.294 CA 1.284 18 residues pruned to eliminate duplicates Z: 31 29.801 2.006 0.946 0.670 0.867 0.533 CA 1.375 32 residues pruned to eliminate duplicates Z: 19 24.277 1.928 0.912 0.907 0.889 0.444 CA 1.241 18 residues pruned to eliminate duplicates Z: 18 27.561 1.979 0.889 0.887 0.941 0.412 CA 1.370 19 residues pruned to eliminate duplicates Z: 17 27.083 1.953 0.841 0.931 1.000 0.500 CA 1.316 17 residues pruned to eliminate duplicates Z: 33 26.621 1.993 0.800 0.633 0.844 0.531 CB 1.372 33 residues pruned to eliminate duplicates Z: 31 30.846 2.073 0.949 0.665 0.900 0.567 CB 1.330 32 residues pruned to eliminate duplicates Z: 7 8.335 1.680 0.520 0.661 1.000 0.833 CA 1.147 7 residues pruned to eliminate duplicates Z: 6 6.979 1.795 0.252 0.550 1.000 0.600 CA 1.322 6 residues pruned to eliminate duplicates Z: 11 7.876 1.625 0.356 0.530 0.900 0.700 CA 1.218 9 residues pruned to eliminate duplicates Z: 7 6.862 1.553 0.623 0.771 1.000 0.833 CA 0.875 7 residues pruned to eliminate duplicates Z: 8 8.440 1.653 0.632 0.588 1.000 0.429 CA 1.087 7 residues pruned to eliminate duplicates Z: 7 8.523 1.655 0.665 0.674 1.000 0.500 CA 1.075 7 residues pruned to eliminate duplicates Z: 13 8.057 1.592 0.518 0.413 0.833 0.583 CA 1.265 11 residues pruned to eliminate duplicates Z: 6 4.429 1.559 0.845 0.417 0.800 0.600 CA 0.939 6 residues pruned to eliminate duplicates Z: 11 9.829 1.809 0.925 0.566 0.800 0.700 CA 1.046 10 residues pruned to eliminate duplicates Z: 7 2.991 1.317 0.837 0.451 0.833 0.500 CA 0.637 Z: 6 3.448 1.605 0.161 0.450 1.000 0.200 CA 0.871 5 residues pruned to eliminate duplicates Z: 6 4.729 1.505 0.619 0.353 1.000 0.600 CA 1.017 6 residues pruned to eliminate duplicates Z: 13 16.086 1.978 0.596 0.577 1.000 0.667 CA 1.366 23 residues pruned to eliminate duplicates Z: 7 3.570 1.281 0.933 0.453 0.833 0.667 CA 0.741 7 residues pruned to eliminate duplicates Z: 14 16.314 1.889 0.653 0.597 0.923 0.538 CA 1.431 14 residues pruned to eliminate duplicates Z: 14 12.662 1.945 0.544 0.529 0.923 0.615 CA 1.232 14 residues pruned to eliminate duplicates Z: 14 13.425 1.928 0.497 0.548 0.923 0.769 CA 1.333 14 residues pruned to eliminate duplicates Z: 14 12.440 1.902 0.440 0.543 0.923 0.692 CA 1.309 14 residues pruned to eliminate duplicates Z: 14 10.447 1.652 0.457 0.527 0.923 0.615 CB 1.269 19 residues pruned to eliminate duplicates Z: 10 9.586 1.659 0.499 0.638 0.889 0.556 CA 1.270 10 residues pruned to eliminate duplicates Z: 11 14.076 1.810 0.747 0.639 1.000 0.600 CA 1.236 10 residues pruned to eliminate duplicates Z: 8 10.579 1.751 0.480 0.782 1.000 0.714 CA 1.203 8 residues pruned to eliminate duplicates Z: 11 13.893 1.772 0.712 0.588 1.000 0.600 CA 1.331 12 residues pruned to eliminate duplicates Z: 7 9.342 1.875 0.723 0.731 0.667 0.500 CA 1.438 7 residues pruned to eliminate duplicates Z: 12 13.779 1.757 0.616 0.642 0.909 0.636 CB 1.410 11 residues pruned to eliminate duplicates Z: 9 7.772 1.702 0.276 0.753 0.875 0.750 CA 1.154 10 residues pruned to eliminate duplicates Z: 7 9.470 1.718 0.475 0.824 1.000 0.667 CA 1.152 7 residues pruned to eliminate duplicates Z: 10 13.362 1.806 0.559 0.636 1.000 0.778 CB 1.392 10 residues pruned to eliminate duplicates Z: 9 14.853 1.830 0.859 0.661 0.875 0.750 CA 1.519 11 residues pruned to eliminate duplicates Z: 8 13.136 1.785 0.593 0.794 1.000 0.571 CA 1.350 7 residues pruned to eliminate duplicates Z: 7 8.329 1.652 0.519 0.849 1.000 1.000 CA 1.005 7 residues pruned to eliminate duplicates Z: 18 17.589 1.926 0.477 0.757 0.941 0.647 CA 1.267 18 residues pruned to eliminate duplicates Z: 24 23.476 2.030 0.544 0.639 0.913 0.652 CA 1.502 24 residues pruned to eliminate duplicates Z: 25 28.300 2.073 0.739 0.607 0.917 0.667 CB 1.579 25 residues pruned to eliminate duplicates Z: 59 47.633 2.091 0.787 0.682 0.931 0.638 CA 1.521 59 residues pruned to eliminate duplicates Z: 27 34.245 2.124 0.783 0.631 0.962 0.615 CB 1.631 27 residues pruned to eliminate duplicates Z: 61 44.075 2.077 0.685 0.654 0.933 0.683 CA 1.510 60 residues pruned to eliminate duplicates Z: 15 26.999 1.884 0.857 0.897 1.000 0.643 CA 1.477 15 residues pruned to eliminate duplicates Z: 25 22.622 2.060 0.608 0.576 0.875 0.583 CB 1.481 25 residues pruned to eliminate duplicates Z: 41 30.401 1.999 0.626 0.609 0.925 0.525 CB 1.441 41 residues pruned to eliminate duplicates Z: 29 31.848 2.090 0.793 0.648 0.929 0.429 CB 1.506 29 residues pruned to eliminate duplicates Z: 30 35.583 2.103 0.770 0.618 1.000 0.517 CB 1.588 30 residues pruned to eliminate duplicates Z: 9 20.279 2.105 1.002 0.836 0.875 0.250 CA 1.455 9 residues pruned to eliminate duplicates Z: 32 29.923 2.035 0.783 0.575 0.903 0.484 CB 1.525 32 residues pruned to eliminate duplicates Z: 60 42.653 2.064 0.787 0.646 0.915 0.576 CA 1.435 60 residues pruned to eliminate duplicates Z: 26 24.562 1.988 0.703 0.587 0.920 0.600 CB 1.451 26 residues pruned to eliminate duplicates Z: 46 40.054 2.127 0.692 0.638 0.978 0.622 CA 1.491 46 residues pruned to eliminate duplicates Z: 56 47.347 2.092 0.750 0.666 0.964 0.600 CB 1.552 56 residues pruned to eliminate duplicates Z: 47 35.588 2.006 0.792 0.612 0.891 0.739 CB 1.472 47 residues pruned to eliminate duplicates Z: 62 42.632 2.063 0.672 0.616 0.967 0.557 CA 1.465 62 residues pruned to eliminate duplicates Z: 63 41.560 2.047 0.681 0.648 0.935 0.613 CA 1.429 63 residues pruned to eliminate duplicates Z: 60 42.281 2.076 0.667 0.674 0.915 0.576 CA 1.480 60 residues pruned to eliminate duplicates Z: 29 32.544 2.106 0.833 0.606 0.929 0.536 CB 1.551 29 residues pruned to eliminate duplicates Z: 28 31.808 2.092 0.807 0.645 0.926 0.630 CB 1.527 28 residues pruned to eliminate duplicates Z: 61 44.170 2.072 0.734 0.645 0.933 0.650 CA 1.486 61 residues pruned to eliminate duplicates Z: 40 38.846 2.127 0.759 0.659 0.923 0.538 CA 1.555 40 residues pruned to eliminate duplicates Z: 61 43.352 2.076 0.812 0.637 0.867 0.650 CB 1.510 61 residues pruned to eliminate duplicates Z: 61 49.637 2.058 0.831 0.672 0.950 0.633 CA 1.527 61 residues pruned to eliminate duplicates Z: 59 43.570 2.092 0.689 0.674 0.914 0.672 CA 1.510 59 residues pruned to eliminate duplicates Z: 47 42.452 2.119 0.722 0.698 0.913 0.500 CA 1.569 47 residues pruned to eliminate duplicates Z: 60 44.189 2.076 0.648 0.654 0.966 0.627 CA 1.508 59 residues pruned to eliminate duplicates Z: 18 23.714 2.088 0.556 0.920 0.941 0.706 CA 1.325 18 residues pruned to eliminate duplicates Z: 62 44.801 2.068 0.801 0.628 0.902 0.557 CA 1.514 62 residues pruned to eliminate duplicates Z: 59 45.704 2.090 0.712 0.651 0.948 0.655 CA 1.537 59 residues pruned to eliminate duplicates Z: 48 41.464 2.087 0.769 0.684 0.894 0.596 CA 1.549 48 residues pruned to eliminate duplicates Z: 58 47.382 2.078 0.770 0.682 0.947 0.702 CA 1.524 58 residues pruned to eliminate duplicates Z: 49 43.208 2.069 0.794 0.702 0.917 0.396 CB 1.524 49 residues pruned to eliminate duplicates Z: 58 45.912 2.091 0.851 0.636 0.912 0.526 CB 1.517 58 residues pruned to eliminate duplicates Z: 58 44.893 2.060 0.862 0.610 0.947 0.561 CB 1.475 58 residues pruned to eliminate duplicates Z: 59 48.195 2.091 0.861 0.693 0.897 0.586 CB 1.521 59 residues pruned to eliminate duplicates Z: 59 47.584 2.110 0.767 0.686 0.931 0.586 CA 1.518 59 residues pruned to eliminate duplicates Z: 62 48.753 2.089 0.855 0.640 0.951 0.574 CA 1.486 62 residues pruned to eliminate duplicates Z: 60 47.799 2.080 0.815 0.690 0.932 0.576 CA 1.486 60 residues pruned to eliminate duplicates Z: 60 49.844 2.078 0.855 0.683 0.949 0.712 CA 1.499 60 residues pruned to eliminate duplicates Z: 33 34.023 2.058 0.735 0.703 0.938 0.750 CA 1.493 33 residues pruned to eliminate duplicates Z: 63 43.607 2.064 0.707 0.631 0.952 0.548 CA 1.461 63 residues pruned to eliminate duplicates Z: 60 48.598 2.073 0.778 0.687 0.966 0.525 CB 1.496 60 residues pruned to eliminate duplicates Z: 58 47.934 2.111 0.840 0.683 0.912 0.561 CA 1.515 58 residues pruned to eliminate duplicates Z: 60 50.393 2.066 0.928 0.673 0.932 0.559 CB 1.506 60 residues pruned to eliminate duplicates Z: 77 47.358 1.977 0.749 0.632 0.961 0.579 CB 1.444 77 residues pruned to eliminate duplicates Z: 61 46.564 2.047 0.708 0.677 0.967 0.550 CB 1.511 61 residues pruned to eliminate duplicates Z: 59 45.282 2.091 0.703 0.672 0.948 0.586 CA 1.502 60 residues pruned to eliminate duplicates Z: 6 7.596 1.542 1.234 0.393 1.000 0.600 CB 1.104 6 residues pruned to eliminate duplicates Z: 33 31.594 2.035 0.713 0.705 0.906 0.531 CA 1.467 33 residues pruned to eliminate duplicates Z: 59 51.959 2.105 0.796 0.698 0.966 0.672 CA 1.560 59 residues pruned to eliminate duplicates Z: 59 47.118 2.074 0.823 0.676 0.931 0.483 CA 1.494 59 residues pruned to eliminate duplicates Z: 59 50.711 2.085 0.901 0.690 0.914 0.483 CB 1.545 59 residues pruned to eliminate duplicates Z: 64 52.667 2.075 0.933 0.648 0.952 0.524 CA 1.513 64 residues pruned to eliminate duplicates Z: 68 45.028 2.106 0.779 0.591 0.881 0.463 CA 1.528 68 residues pruned to eliminate duplicates Z: 69 46.075 2.098 0.714 0.628 0.926 0.588 CB 1.487 69 residues pruned to eliminate duplicates Z: 15 11.152 2.021 0.378 0.361 1.000 0.429 CA 1.243 15 residues pruned to eliminate duplicates Z: 14 8.943 1.848 0.651 0.454 0.846 0.692 CA 1.007 14 residues pruned to eliminate duplicates Z: 19 10.235 1.714 0.621 0.355 0.889 0.500 CB 1.142 19 residues pruned to eliminate duplicates Z: 27 22.833 1.976 0.755 0.535 0.923 0.538 CA 1.352 27 residues pruned to eliminate duplicates Z: 17 12.580 1.887 0.606 0.420 0.938 0.688 CA 1.204 17 residues pruned to eliminate duplicates Z: 16 11.495 1.975 0.551 0.381 0.867 0.533 CA 1.269 16 residues pruned to eliminate duplicates Z: 72 35.950 1.978 0.734 0.542 0.930 0.465 CA 1.285 55 residues pruned to eliminate duplicates 6 1.769 1.443 1.193 0.323 1.000 0.800 CA 0.304 ? 6 1.364 1.678 0.234 0.282 0.400 0.200 CA 0.942 ? Z: 6 7.217 1.577 0.982 0.376 1.000 0.600 N 1.180 Z: 28 18.348 1.978 0.642 0.453 0.852 0.630 CA 1.339 28 residues pruned to eliminate duplicates Z: 31 17.331 1.868 0.666 0.373 0.800 0.400 CA 1.456 31 residues pruned to eliminate duplicates Z: 67 46.251 2.083 0.701 0.656 0.955 0.727 CA 1.456 67 residues pruned to eliminate duplicates Z: 58 33.561 1.962 0.771 0.560 0.912 0.526 CB 1.323 58 residues pruned to eliminate duplicates Z: 41 30.806 1.965 0.871 0.597 0.950 0.450 CB 1.271 41 residues pruned to eliminate duplicates Z: 127 73.078 2.091 0.809 0.664 0.952 0.619 CB 1.553 128 residues pruned to eliminate duplicates Z: 18 23.733 1.980 0.771 0.887 0.941 0.588 CA 1.258 18 residues pruned to eliminate duplicates Z: 74 45.330 2.002 0.848 0.610 0.932 0.726 CA 1.387 74 residues pruned to eliminate duplicates Z: 31 23.958 1.953 0.759 0.614 0.833 0.667 CB 1.372 31 residues pruned to eliminate duplicates Z: 81 53.614 2.055 0.794 0.683 0.913 0.550 CB 1.506 81 residues pruned to eliminate duplicates Z: 30 20.627 1.909 0.718 0.643 0.828 0.414 CB 1.235 30 residues pruned to eliminate duplicates Z: 73 52.769 2.095 0.918 0.636 0.889 0.514 CA 1.533 128 residues pruned to eliminate duplicates Z: 19 28.390 2.008 0.861 0.878 1.000 0.333 CA 1.299 19 residues pruned to eliminate duplicates Z: 32 24.212 1.899 0.776 0.672 0.935 0.452 CB 1.176 32 residues pruned to eliminate duplicates Z: 76 52.503 2.033 0.842 0.652 0.987 0.653 CA 1.424 76 residues pruned to eliminate duplicates Z: 74 51.818 2.035 0.853 0.652 0.973 0.575 CB 1.435 74 residues pruned to eliminate duplicates Z: 79 45.853 2.032 0.795 0.588 0.923 0.628 CA 1.417 79 residues pruned to eliminate duplicates Z: 66 54.160 2.090 0.939 0.692 0.954 0.631 CA 1.458 66 residues pruned to eliminate duplicates Z: 66 51.229 2.095 0.949 0.658 0.938 0.600 CA 1.432 66 residues pruned to eliminate duplicates Z: 67 53.702 2.073 0.905 0.662 0.985 0.591 CA 1.462 67 residues pruned to eliminate duplicates Z: 32 31.402 2.012 1.038 0.640 0.903 0.613 CA 1.336 32 residues pruned to eliminate duplicates Z: 77 49.011 2.036 0.814 0.652 0.934 0.632 CA 1.414 77 residues pruned to eliminate duplicates Z: 71 47.312 2.038 0.855 0.623 0.914 0.557 CA 1.456 71 residues pruned to eliminate duplicates Z: 74 49.525 2.082 0.811 0.641 0.918 0.534 CA 1.469 74 residues pruned to eliminate duplicates Z: 74 54.663 2.048 0.942 0.656 0.986 0.589 CB 1.411 74 residues pruned to eliminate duplicates Z: 42 23.489 1.870 0.757 0.527 0.878 0.439 CB 1.238 42 residues pruned to eliminate duplicates Z: 76 51.506 2.034 0.822 0.652 0.973 0.667 CA 1.431 76 residues pruned to eliminate duplicates Z: 65 49.042 2.110 0.793 0.688 0.938 0.641 CA 1.456 65 residues pruned to eliminate duplicates Z: 45 20.488 1.743 0.817 0.489 0.864 0.477 CB 1.142 45 residues pruned to eliminate duplicates Z: 47 46.524 2.133 0.910 0.637 0.978 0.696 CA 1.514 47 residues pruned to eliminate duplicates Z: 68 51.536 2.081 0.899 0.658 0.925 0.672 CB 1.487 68 residues pruned to eliminate duplicates Z: 41 44.430 2.138 1.052 0.627 0.950 0.700 CA 1.495 41 residues pruned to eliminate duplicates Z: 76 52.961 2.037 0.880 0.644 0.960 0.680 CA 1.453 76 residues pruned to eliminate duplicates Z: 15 21.713 2.143 1.151 0.459 0.929 0.571 CB 1.414 15 residues pruned to eliminate duplicates Z: 67 52.970 2.073 0.898 0.669 0.970 0.697 CA 1.462 67 residues pruned to eliminate duplicates Z: 80 48.910 2.003 0.837 0.634 0.949 0.633 CA 1.388 80 residues pruned to eliminate duplicates Z: 49 42.146 2.117 0.815 0.624 0.958 0.708 CA 1.470 49 residues pruned to eliminate duplicates Z: 41 34.945 2.084 0.905 0.637 0.900 0.700 CA 1.361 41 residues pruned to eliminate duplicates Z: 42 29.789 1.954 0.838 0.551 0.878 0.537 CA 1.403 42 residues pruned to eliminate duplicates Z: 67 55.256 2.086 0.941 0.695 0.970 0.667 CA 1.450 67 residues pruned to eliminate duplicates Z: 44 47.914 2.168 0.994 0.649 0.953 0.721 CA 1.544 44 residues pruned to eliminate duplicates Z: 65 51.842 2.117 0.854 0.702 0.938 0.688 CA 1.465 65 residues pruned to eliminate duplicates Z: 67 52.903 2.099 0.894 0.678 0.955 0.606 CA 1.457 67 residues pruned to eliminate duplicates Z: 63 53.115 2.109 0.933 0.688 0.952 0.516 CA 1.464 63 residues pruned to eliminate duplicates Z: 66 53.608 2.078 0.954 0.673 0.969 0.569 CA 1.440 66 residues pruned to eliminate duplicates Z: 41 41.227 2.109 1.030 0.638 0.950 0.575 CA 1.409 41 residues pruned to eliminate duplicates Z: 38 28.435 1.998 0.815 0.598 0.892 0.595 CA 1.316 38 residues pruned to eliminate duplicates Z: 67 49.376 2.043 0.979 0.654 0.924 0.530 CA 1.409 67 residues pruned to eliminate duplicates Z: 66 54.573 2.065 1.011 0.673 0.954 0.615 CB 1.458 66 residues pruned to eliminate duplicates Z: 76 46.958 2.026 0.801 0.632 0.947 0.653 CA 1.387 76 residues pruned to eliminate duplicates Z: 34 35.751 2.074 0.819 0.728 0.970 0.576 CA 1.385 34 residues pruned to eliminate duplicates Z: 34 38.133 2.098 0.901 0.693 1.000 0.606 CA 1.395 34 residues pruned to eliminate duplicates Z: 87 50.997 2.026 0.812 0.639 0.930 0.570 CA 1.413 87 residues pruned to eliminate duplicates Z: 72 53.051 2.056 0.894 0.649 0.986 0.662 CA 1.428 72 residues pruned to eliminate duplicates Z: 42 39.318 2.110 0.986 0.636 0.927 0.537 CA 1.391 42 residues pruned to eliminate duplicates Z: 47 45.485 2.135 0.976 0.629 0.957 0.587 CA 1.472 47 residues pruned to eliminate duplicates Z: 32 43.061 2.122 1.030 0.738 1.000 0.613 CA 1.450 32 residues pruned to eliminate duplicates Z: 76 51.602 2.028 0.836 0.637 0.973 0.640 CA 1.445 76 residues pruned to eliminate duplicates Z: 41 38.594 2.133 0.900 0.628 0.925 0.625 CA 1.444 41 residues pruned to eliminate duplicates Z: 76 46.898 2.020 0.802 0.618 0.920 0.560 CA 1.447 76 residues pruned to eliminate duplicates Z: 67 52.154 2.081 0.944 0.672 0.939 0.621 CB 1.441 67 residues pruned to eliminate duplicates Z: 33 39.611 2.127 0.954 0.697 1.000 0.625 CA 1.407 33 residues pruned to eliminate duplicates Z: 47 45.267 2.161 0.902 0.634 0.935 0.587 CB 1.532 47 residues pruned to eliminate duplicates Z: 67 47.485 2.059 0.849 0.668 0.939 0.636 CA 1.400 67 residues pruned to eliminate duplicates Z: 77 50.741 2.023 0.883 0.632 0.947 0.526 CB 1.424 77 residues pruned to eliminate duplicates Z: 71 46.553 2.025 0.873 0.644 0.914 0.600 CB 1.403 71 residues pruned to eliminate duplicates Z: 75 53.336 2.037 0.873 0.664 0.973 0.554 CB 1.434 75 residues pruned to eliminate duplicates Z: 84 51.784 2.040 0.871 0.637 0.940 0.506 CB 1.394 84 residues pruned to eliminate duplicates Z: 71 48.634 2.094 0.867 0.626 0.871 0.614 CA 1.515 71 residues pruned to eliminate duplicates Z: 86 51.236 2.038 0.873 0.610 0.882 0.529 CA 1.487 86 residues pruned to eliminate duplicates Z: 8 12.078 2.046 0.437 0.515 1.000 0.857 CA 1.530 8 residues pruned to eliminate duplicates Z: 9 16.391 2.191 0.736 0.589 0.875 0.625 CA 1.599 9 residues pruned to eliminate duplicates Z: 22 23.439 1.947 0.841 0.493 0.905 0.667 CB 1.590 22 residues pruned to eliminate duplicates Z: 31 29.412 1.978 0.702 0.755 0.967 0.633 CA 1.315 31 residues pruned to eliminate duplicates Z: 10 20.479 2.123 0.858 0.606 0.889 0.667 CB 1.761 10 residues pruned to eliminate duplicates Z: 47 28.033 1.884 0.718 0.621 0.935 0.522 CB 1.219 47 residues pruned to eliminate duplicates Z: 41 29.733 1.893 0.854 0.653 0.925 0.475 CA 1.256 41 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 8 D: 9 E: 12 F: 10 G: 8 H: 28 I: 41 J: 136 CC for partial structure against native data = 34.62 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.361, Connect. = 0.705 for dens.mod. cycle 1 = 0.306, Contrast = 0.416, Connect. = 0.727 for dens.mod. cycle 2 = 0.307, Contrast = 0.517, Connect. = 0.768 for dens.mod. cycle 3 = 0.307, Contrast = 0.519, Connect. = 0.769 for dens.mod. cycle 4 = 0.307, Contrast = 0.533, Connect. = 0.774 for dens.mod. cycle 5 = 0.307, Contrast = 0.534, Connect. = 0.775 for dens.mod. cycle 6 = 0.307, Contrast = 0.541, Connect. = 0.777 for dens.mod. cycle 7 = 0.307, Contrast = 0.542, Connect. = 0.779 for dens.mod. cycle 8 = 0.307, Contrast = 0.546, Connect. = 0.780 for dens.mod. cycle 9 = 0.307, Contrast = 0.547, Connect. = 0.781 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.32 - 3.43 - 3.00 - 2.73 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.651 0.721 0.715 0.699 0.704 0.672 0.679 0.678 0.622 0.606 0.828 0.889 0.906 0.884 0.896 0.871 0.877 0.881 0.842 0.815 N 2377 2396 2347 2352 2428 2405 2376 2442 2270 2281 Estimated mean FOM = 0.675 Pseudo-free CC = 68.24 % Best trace (cycle 1 with CC 38.66%) was saved as ./1vk8-2.0-parrot-mrncs/1vk8-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 2.1 - FFTs and peak-searches 20.0 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1201.1 - Tripeptide search 6061.7 - Chain tracing 0.0 - NCS analysis 8.6 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:57:15 Total time: 7294.17 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 122.3 Used memory is bytes: 25022240