++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:44:03 on 15 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: ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.ins Phases from ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.phi Native data from ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.hkl Listing output to ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.lst Phases output to ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.phs Poly-Ala trace output to ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 2 1 Allowed origin shift code: 10 29617 Reflections read from file ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.phi 29617 Reflections read from file ./2owp-2.0-parrot-noncs/2owp-2.0-parrot-noncs.hkl 29617 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000760h^2 +0.000760k^2 -0.000371l^2 +0.000000kl +0.000000hl +0.000760hk 282 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 29 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.695 = 0.300, Contrast = 0.426, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.653, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.722, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.741, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.755, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.775, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1994 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 361 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 47 31.192 2.010 0.904 0.548 0.891 0.500 CB 1.286 B: 12 18.046 2.047 0.856 0.658 1.000 0.727 CB 1.236 C: 21 29.918 2.158 0.451 0.917 0.950 0.950 CA 1.587 D: 14 12.358 1.752 0.236 0.893 1.000 0.769 CA 1.136 E: 11 21.215 2.060 1.123 0.552 0.900 0.400 CA 1.620 F: 31 31.954 2.067 0.867 0.574 0.900 0.633 CA 1.564 14 residues pruned to eliminate duplicates G: 22 33.972 2.100 0.863 0.881 0.905 0.524 CB 1.516 22 residues pruned to eliminate duplicates H: 13 14.065 1.989 1.078 0.410 0.750 0.500 CB 1.440 11 residues pruned to eliminate duplicates I: 29 24.759 2.070 0.821 0.601 0.929 0.607 CB 1.214 30 residues pruned to eliminate duplicates J: 25 18.401 2.022 0.547 0.428 0.917 0.417 CB 1.413 25 residues pruned to eliminate duplicates K: 24 29.918 1.973 0.783 0.906 1.000 0.783 CA 1.262 L: 15 16.271 2.087 0.773 0.433 0.786 0.643 CA 1.603 M: 15 23.308 2.152 0.797 0.894 1.000 0.643 CA 1.156 15 residues pruned to eliminate duplicates N: 19 29.123 2.112 0.626 0.880 0.944 0.833 CA 1.534 19 residues pruned to eliminate duplicates O: 13 11.605 1.789 0.515 0.832 1.000 0.750 CB 0.928 13 residues pruned to eliminate duplicates P: 15 14.469 1.927 0.661 0.460 0.857 0.643 CB 1.468 Q: 11 12.488 1.916 0.708 0.924 1.000 0.800 CB 0.848 11 residues pruned to eliminate duplicates R: 9 16.781 2.044 0.622 0.837 0.875 0.875 CA 1.530 S: 22 34.094 2.094 0.713 0.867 0.952 0.714 CA 1.594 21 residues pruned to eliminate duplicates T: 16 15.541 1.868 0.710 0.533 0.867 0.667 CA 1.403 15 residues pruned to eliminate duplicates U: 9 18.900 2.153 0.635 0.861 0.875 0.750 CA 1.594 9 residues pruned to eliminate duplicates V: 23 32.897 2.058 0.914 0.937 1.000 0.818 CA 1.239 24 residues pruned to eliminate duplicates W: 21 33.359 2.207 0.438 0.928 1.000 0.950 CB 1.646 21 residues pruned to eliminate duplicates X: 27 23.594 1.996 0.692 0.565 0.923 0.577 CB 1.393 9 residues pruned to eliminate duplicates Y: 15 20.044 1.879 0.474 0.800 1.000 0.643 CA 1.487 13 residues pruned to eliminate duplicates Z: 10 13.709 2.036 1.111 0.519 0.889 0.667 CB 1.174 10 residues pruned to eliminate duplicates Z: 10 15.967 1.981 0.665 0.869 0.889 0.889 CA 1.325 10 residues pruned to eliminate duplicates Z: 22 36.813 2.131 0.981 0.914 0.952 0.762 CA 1.413 23 residues pruned to eliminate duplicates Z: 9 20.174 2.151 0.566 0.901 1.000 0.750 CB 1.511 9 residues pruned to eliminate duplicates Z: 22 17.013 1.984 0.719 0.427 0.810 0.429 CA 1.450 22 residues pruned to eliminate duplicates Z: 24 27.468 2.021 0.993 0.531 0.957 0.739 CB 1.442 27 residues pruned to eliminate duplicates Z: 21 30.954 2.173 0.804 0.915 1.000 0.800 CA 1.248 21 residues pruned to eliminate duplicates Z: 14 20.339 1.840 0.764 0.818 0.923 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 10 11.844 1.870 0.315 0.896 0.889 0.556 CB 1.294 10 residues pruned to eliminate duplicates Z: 12 18.165 2.067 0.279 0.843 1.000 0.909 CA 1.543 12 residues pruned to eliminate duplicates Z: 31 31.575 2.070 1.070 0.523 0.867 0.433 CB 1.517 31 residues pruned to eliminate duplicates Z: 13 11.453 1.977 0.645 0.580 0.833 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 21 38.970 2.177 0.724 0.938 1.000 0.850 CA 1.614 22 residues pruned to eliminate duplicates Z: 21 49.517 2.206 1.206 0.926 0.950 0.550 CB 1.680 21 residues pruned to eliminate duplicates Z: 22 26.985 2.061 0.595 0.904 1.000 0.857 CA 1.276 22 residues pruned to eliminate duplicates Z: 23 12.449 1.850 0.444 0.394 0.818 0.500 CB 1.359 23 residues pruned to eliminate duplicates Z: 24 20.218 2.063 0.801 0.396 0.826 0.435 CA 1.532 24 residues pruned to eliminate duplicates Z: 24 28.500 2.035 0.737 0.862 0.913 0.696 CA 1.352 24 residues pruned to eliminate duplicates Z: 22 42.614 2.133 1.123 0.922 1.000 0.381 CB 1.444 22 residues pruned to eliminate duplicates Z: 22 36.203 2.129 0.692 0.920 0.952 0.762 CB 1.622 22 residues pruned to eliminate duplicates Z: 20 22.522 2.032 0.370 0.903 0.947 0.842 CB 1.396 20 residues pruned to eliminate duplicates Z: 20 36.472 2.182 0.670 0.931 1.000 0.947 CA 1.605 20 residues pruned to eliminate duplicates Z: 21 37.221 2.193 0.891 0.912 0.900 0.700 CB 1.580 21 residues pruned to eliminate duplicates Z: 22 26.652 2.096 1.011 0.499 0.857 0.619 CB 1.612 22 residues pruned to eliminate duplicates Z: 20 23.451 2.098 0.862 0.509 1.000 0.737 CB 1.364 12 residues pruned to eliminate duplicates Z: 49 51.401 2.107 1.028 0.630 0.979 0.562 CB 1.568 51 residues pruned to eliminate duplicates Z: 53 40.263 2.127 0.768 0.596 0.942 0.558 CB 1.438 36 residues pruned to eliminate duplicates Z: 58 33.628 1.964 0.886 0.536 0.947 0.614 CB 1.226 48 residues pruned to eliminate duplicates Z: 9 9.407 1.937 0.526 0.471 0.750 0.500 CB 1.545 9 residues pruned to eliminate duplicates Z: 21 31.797 2.164 0.688 0.931 1.000 0.900 CA 1.360 21 residues pruned to eliminate duplicates Z: 23 23.774 1.997 0.747 0.502 0.909 0.591 CA 1.595 23 residues pruned to eliminate duplicates Z: 21 37.657 2.201 0.768 0.943 0.950 0.700 CB 1.578 21 residues pruned to eliminate duplicates Z: 48 35.915 2.109 0.905 0.491 0.872 0.532 CB 1.508 41 residues pruned to eliminate duplicates Z: 22 35.088 2.042 1.177 0.909 0.952 0.571 CA 1.284 22 residues pruned to eliminate duplicates Z: 21 41.188 2.212 0.937 0.931 0.950 0.700 CB 1.581 21 residues pruned to eliminate duplicates Z: 9 17.461 1.957 0.471 0.858 1.000 1.000 CA 1.579 9 residues pruned to eliminate duplicates Z: 28 22.957 2.023 0.706 0.526 0.926 0.704 CB 1.347 27 residues pruned to eliminate duplicates Z: 21 29.780 2.126 0.720 0.909 0.950 0.650 CA 1.360 21 residues pruned to eliminate duplicates Z: 21 39.517 2.200 0.779 0.931 0.950 0.700 CB 1.661 21 residues pruned to eliminate duplicates Z: 33 26.209 2.015 0.693 0.549 0.844 0.625 CA 1.535 33 residues pruned to eliminate duplicates Z: 9 14.819 1.869 0.684 0.787 0.875 0.750 CA 1.478 9 residues pruned to eliminate duplicates Z: 15 33.819 2.233 0.777 0.921 1.000 1.000 CA 1.603 15 residues pruned to eliminate duplicates Z: 23 37.435 2.047 1.062 0.842 0.909 0.682 CA 1.550 23 residues pruned to eliminate duplicates Z: 55 38.207 2.059 1.078 0.458 0.870 0.630 CB 1.458 52 residues pruned to eliminate duplicates Z: 12 13.981 1.886 0.927 0.882 1.000 0.727 CB 0.839 12 residues pruned to eliminate duplicates Z: 20 17.498 2.066 0.871 0.469 0.842 0.526 CB 1.273 20 residues pruned to eliminate duplicates Z: 45 38.469 2.116 0.828 0.656 0.909 0.568 CB 1.427 45 residues pruned to eliminate duplicates Z: 11 13.044 1.832 0.760 0.865 1.000 0.900 CB 0.937 11 residues pruned to eliminate duplicates Z: 23 13.306 1.776 0.420 0.428 0.864 0.591 CB 1.403 23 residues pruned to eliminate duplicates Z: 7 5.705 1.763 0.251 0.481 0.833 0.833 CA 1.291 2 residues pruned to eliminate duplicates Z: 30 30.238 2.115 0.673 0.588 0.931 0.621 CB 1.568 30 residues pruned to eliminate duplicates Z: 13 13.512 1.815 0.233 0.842 1.000 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 22 28.184 2.019 0.579 0.884 0.952 0.667 CB 1.463 22 residues pruned to eliminate duplicates Z: 21 16.595 1.932 0.714 0.459 0.800 0.600 CA 1.461 21 residues pruned to eliminate duplicates Z: 26 28.988 2.076 0.804 0.511 1.000 0.600 CB 1.530 26 residues pruned to eliminate duplicates Z: 14 15.245 1.868 0.977 0.565 0.923 0.538 CA 1.165 14 residues pruned to eliminate duplicates Z: 15 27.969 2.117 0.978 0.851 0.929 0.571 CA 1.423 15 residues pruned to eliminate duplicates Z: 8 8.770 1.801 1.069 0.556 0.857 0.857 CA 0.982 8 residues pruned to eliminate duplicates Z: 9 11.408 1.879 0.960 0.497 1.000 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 26 29.892 2.087 0.744 0.573 1.000 0.680 CB 1.530 26 residues pruned to eliminate duplicates Z: 27 22.024 2.012 0.701 0.485 0.923 0.577 CA 1.388 27 residues pruned to eliminate duplicates Z: 22 25.498 2.051 0.611 0.850 0.905 0.810 CB 1.379 22 residues pruned to eliminate duplicates Z: 6 4.541 1.431 0.894 0.517 0.800 0.600 CA 0.920 6 residues pruned to eliminate duplicates Z: 14 9.987 1.887 0.515 0.432 0.846 0.462 CB 1.229 14 residues pruned to eliminate duplicates Z: 24 25.307 2.073 0.646 0.561 0.913 0.609 CA 1.597 24 residues pruned to eliminate duplicates Z: 20 22.814 2.091 1.041 0.508 0.895 0.684 CB 1.359 20 residues pruned to eliminate duplicates Z: 21 36.283 2.109 0.793 0.922 1.000 0.800 CB 1.509 21 residues pruned to eliminate duplicates Z: 14 15.896 1.893 0.512 0.755 0.846 0.692 CB 1.450 14 residues pruned to eliminate duplicates Z: 7 8.638 1.846 -0.148 0.885 1.000 1.000 C 1.618 Z: 54 31.383 1.973 0.805 0.597 0.849 0.547 CB 1.300 54 residues pruned to eliminate duplicates Z: 10 11.776 1.794 0.432 0.857 0.889 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 12 16.031 1.982 0.444 0.645 1.000 0.727 CB 1.475 12 residues pruned to eliminate duplicates Z: 41 17.666 1.876 0.633 0.377 0.825 0.625 CB 1.260 41 residues pruned to eliminate duplicates Z: 15 4.743 1.748 0.349 0.387 0.786 0.500 CB 0.771 15 residues pruned to eliminate duplicates Z: 57 28.614 2.026 0.747 0.498 0.875 0.607 CB 1.237 56 residues pruned to eliminate duplicates Z: 9 24.714 2.081 0.889 0.900 1.000 1.000 CB 1.589 9 residues pruned to eliminate duplicates Z: 45 26.886 1.952 0.697 0.464 0.932 0.636 CB 1.362 38 residues pruned to eliminate duplicates Z: 9 5.202 1.708 0.111 0.690 0.750 0.500 CB 1.086 9 residues pruned to eliminate duplicates Z: 21 39.352 2.120 0.946 0.898 0.950 0.900 CB 1.607 21 residues pruned to eliminate duplicates Z: 23 40.879 2.086 1.293 0.912 0.909 0.545 CA 1.420 23 residues pruned to eliminate duplicates Z: 46 31.296 2.020 0.882 0.519 0.889 0.622 CB 1.355 48 residues pruned to eliminate duplicates Z: 14 15.783 1.788 0.857 0.522 0.923 0.538 CA 1.398 14 residues pruned to eliminate duplicates Z: 23 32.247 2.022 0.956 0.921 1.000 0.864 CA 1.223 23 residues pruned to eliminate duplicates Z: 58 40.008 2.066 0.940 0.460 0.930 0.632 CB 1.481 58 residues pruned to eliminate duplicates Z: 21 18.100 2.039 0.884 0.459 0.850 0.500 CB 1.292 21 residues pruned to eliminate duplicates Z: 9 14.350 1.876 0.990 0.581 0.875 0.625 CB 1.437 Z: 39 22.239 1.950 0.699 0.360 0.921 0.605 CB 1.375 39 residues pruned to eliminate duplicates Z: 10 16.369 1.826 0.458 0.885 1.000 0.667 CB 1.480 10 residues pruned to eliminate duplicates Z: 14 15.737 1.874 0.487 0.785 0.846 0.692 CB 1.441 14 residues pruned to eliminate duplicates Z: 30 30.660 2.057 1.005 0.553 0.828 0.379 CB 1.584 30 residues pruned to eliminate duplicates Z: 22 20.792 2.085 0.839 0.447 0.905 0.571 CB 1.382 22 residues pruned to eliminate duplicates Z: 12 8.633 1.783 0.407 0.464 0.909 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 56 35.907 2.060 0.834 0.503 0.836 0.491 CB 1.528 70 residues pruned to eliminate duplicates Z: 16 14.310 1.912 0.698 0.523 0.800 0.533 CA 1.390 16 residues pruned to eliminate duplicates Z: 22 36.998 2.154 0.980 0.910 0.952 0.619 CA 1.410 27 residues pruned to eliminate duplicates Z: 39 36.360 2.093 0.763 0.609 0.974 0.526 CB 1.479 39 residues pruned to eliminate duplicates Z: 19 20.563 1.926 0.464 0.900 0.944 0.889 CA 1.300 19 residues pruned to eliminate duplicates Z: 17 23.166 2.013 0.936 0.499 1.000 0.375 CB 1.488 17 residues pruned to eliminate duplicates Z: 7 10.546 2.062 0.893 0.611 0.833 0.833 CB 1.191 7 residues pruned to eliminate duplicates Z: 21 39.104 2.038 1.254 0.934 1.000 0.350 CB 1.328 21 residues pruned to eliminate duplicates Z: 78 41.996 2.037 0.790 0.514 0.896 0.610 CB 1.444 78 residues pruned to eliminate duplicates Z: 29 18.877 1.942 0.721 0.487 0.929 0.500 CB 1.165 29 residues pruned to eliminate duplicates Z: 28 20.465 1.984 0.748 0.424 0.889 0.630 CB 1.383 28 residues pruned to eliminate duplicates Z: 11 19.565 1.878 0.991 0.830 1.000 0.700 CB 1.244 11 residues pruned to eliminate duplicates Z: 33 26.457 2.041 0.612 0.553 0.875 0.625 CB 1.543 33 residues pruned to eliminate duplicates Z: 25 23.927 1.962 0.920 0.444 0.958 0.542 CB 1.434 25 residues pruned to eliminate duplicates Z: 13 12.360 1.801 0.763 0.858 0.833 0.583 CB 0.993 13 residues pruned to eliminate duplicates Z: 32 19.958 1.929 0.651 0.526 0.839 0.516 CA 1.308 32 residues pruned to eliminate duplicates Z: 52 48.810 2.118 0.946 0.636 0.980 0.549 CA 1.490 47 residues pruned to eliminate duplicates Z: 7 7.965 1.500 0.685 0.610 1.000 0.833 O 1.160 Z: 6 8.681 1.637 0.587 0.618 1.000 0.800 CA 1.338 6 residues pruned to eliminate duplicates Z: 6 4.471 1.316 0.500 0.577 1.000 0.600 N 0.941 Z: 16 10.184 1.809 0.372 0.474 0.867 0.733 CA 1.256 16 residues pruned to eliminate duplicates Z: 11 20.953 2.039 0.681 0.895 0.900 0.800 CB 1.539 11 residues pruned to eliminate duplicates Z: 64 38.272 2.042 0.829 0.507 0.873 0.683 CB 1.469 64 residues pruned to eliminate duplicates Z: 13 17.448 1.907 0.510 0.788 0.917 0.500 CB 1.481 13 residues pruned to eliminate duplicates Z: 15 11.260 1.898 0.803 0.459 0.929 0.571 CB 0.987 15 residues pruned to eliminate duplicates Z: 26 34.112 2.123 0.986 0.603 0.960 0.880 CB 1.528 26 residues pruned to eliminate duplicates Z: 10 10.238 1.768 0.409 0.596 1.000 0.556 CB 1.250 Z: 14 20.478 2.040 1.065 0.510 0.846 0.692 CA 1.577 14 residues pruned to eliminate duplicates Z: 8 2.776 1.546 -0.187 0.619 0.857 0.714 CB 0.870 Z: 21 44.300 2.175 1.155 0.946 1.000 0.700 CA 1.461 21 residues pruned to eliminate duplicates Z: 9 13.810 1.713 0.644 0.806 1.000 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 32 25.381 2.014 0.755 0.463 0.903 0.645 CB 1.482 34 residues pruned to eliminate duplicates Z: 13 21.517 1.894 0.777 0.832 1.000 0.667 CB 1.385 13 residues pruned to eliminate duplicates Z: 18 20.012 1.838 0.444 0.857 0.941 0.706 CB 1.431 18 residues pruned to eliminate duplicates Z: 20 36.625 2.103 1.085 0.899 1.000 0.579 CA 1.370 20 residues pruned to eliminate duplicates Z: 30 25.051 2.015 0.862 0.481 0.931 0.655 CB 1.358 30 residues pruned to eliminate duplicates Z: 17 13.631 1.836 0.601 0.414 0.938 0.562 CA 1.353 17 residues pruned to eliminate duplicates Z: 6 3.663 1.464 -0.059 0.617 1.000 0.400 CA 1.065 6 residues pruned to eliminate duplicates Z: 21 43.625 2.155 1.165 0.914 0.950 0.750 CB 1.556 21 residues pruned to eliminate duplicates Z: 27 21.833 1.970 0.652 0.420 0.962 0.385 CA 1.487 27 residues pruned to eliminate duplicates Z: 16 24.156 2.202 0.629 0.856 1.000 1.000 CA 1.282 16 residues pruned to eliminate duplicates Z: 55 37.371 2.071 0.713 0.545 0.926 0.667 CB 1.482 55 residues pruned to eliminate duplicates Z: 24 18.379 1.965 0.619 0.464 0.913 0.478 CB 1.369 24 residues pruned to eliminate duplicates Z: 14 17.093 2.098 0.868 0.418 0.923 0.692 CB 1.427 14 residues pruned to eliminate duplicates Z: 6 6.455 1.617 0.747 0.571 1.000 0.600 N 0.954 Z: 7 7.217 1.779 0.835 0.515 0.667 0.500 CB 1.333 8 residues pruned to eliminate duplicates Z: 31 14.690 1.771 0.564 0.324 0.900 0.600 CA 1.306 31 residues pruned to eliminate duplicates Z: 39 48.028 2.177 1.016 0.698 1.000 0.500 CB 1.482 39 residues pruned to eliminate duplicates Z: 6 2.490 1.525 -0.023 0.342 0.800 0.400 C 1.110 Z: 11 8.356 1.832 0.258 0.555 0.900 0.500 CA 1.207 11 residues pruned to eliminate duplicates Z: 9 4.751 1.600 0.141 0.367 0.875 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 13 16.838 1.767 0.516 0.905 1.000 0.833 CB 1.292 13 residues pruned to eliminate duplicates Z: 40 22.198 1.964 0.664 0.415 0.897 0.385 CB 1.324 40 residues pruned to eliminate duplicates Z: 11 5.677 1.717 0.299 0.288 0.800 0.400 CA 1.277 11 residues pruned to eliminate duplicates Z: 21 20.376 2.059 0.867 0.437 0.950 0.650 CB 1.331 21 residues pruned to eliminate duplicates 6 1.539 1.334 0.219 0.509 0.800 0.800 CA 0.524 ? Z: 41 30.200 1.992 0.829 0.549 0.875 0.575 CB 1.428 41 residues pruned to eliminate duplicates Z: 27 15.375 1.853 0.762 0.311 0.846 0.423 CB 1.346 27 residues pruned to eliminate duplicates Z: 21 15.891 1.805 0.975 0.368 0.900 0.500 CB 1.277 21 residues pruned to eliminate duplicates Z: 6 3.945 1.650 -0.245 0.631 1.000 0.600 N 1.252 Z: 6 3.669 1.824 -0.207 0.697 1.000 0.800 CB 0.947 Z: 10 5.557 1.680 -0.128 0.622 0.889 0.778 CB 1.269 8 residues pruned to eliminate duplicates Z: 7 2.885 1.618 0.001 0.416 0.833 0.500 CA 0.953 6 0.862 1.421 0.358 0.299 0.600 0.400 CB 0.417 ? Z: 7 2.793 1.686 -0.080 0.545 0.833 0.500 O 0.845 7 residues pruned to eliminate duplicates Z: 6 2.758 1.659 -0.039 0.487 0.800 0.600 CB 0.980 Z: 12 14.306 1.876 0.906 0.916 1.000 0.727 CB 0.852 12 residues pruned to eliminate duplicates Z: 12 18.834 1.955 0.816 0.826 0.909 0.364 CB 1.328 12 residues pruned to eliminate duplicates Z: 18 10.596 1.857 0.656 0.344 0.882 0.647 CB 1.122 18 residues pruned to eliminate duplicates Z: 19 18.682 2.056 0.674 0.347 1.000 0.556 CB 1.510 19 residues pruned to eliminate duplicates Z: 6 6.970 1.689 0.744 0.723 0.800 0.400 CA 1.081 6 residues pruned to eliminate duplicates Z: 21 17.765 1.968 0.670 0.544 0.850 0.550 CB 1.362 21 residues pruned to eliminate duplicates Z: 9 2.929 1.629 0.096 0.404 0.750 0.375 CB 0.855 Z: 19 18.329 2.032 0.697 0.528 0.889 0.722 CB 1.371 19 residues pruned to eliminate duplicates Z: 10 4.865 1.763 0.397 0.253 0.778 0.444 CB 1.124 10 residues pruned to eliminate duplicates Z: 19 22.882 2.004 0.824 0.481 0.944 0.667 CB 1.593 19 residues pruned to eliminate duplicates Z: 17 14.748 1.891 0.872 0.489 1.000 0.812 CB 1.053 17 residues pruned to eliminate duplicates Z: 13 6.279 1.409 0.160 0.485 1.000 0.583 CB 1.126 15 residues pruned to eliminate duplicates Z: 20 19.811 1.998 0.967 0.482 0.842 0.632 CB 1.398 20 residues pruned to eliminate duplicates Z: 21 16.995 1.991 0.752 0.443 0.900 0.500 CB 1.283 21 residues pruned to eliminate duplicates Z: 22 16.864 1.893 0.589 0.560 0.905 0.714 CB 1.276 22 residues pruned to eliminate duplicates Z: 14 12.939 1.886 0.620 0.578 0.923 0.846 CA 1.181 14 residues pruned to eliminate duplicates Z: 10 10.143 1.631 0.576 0.779 1.000 0.556 CB 1.028 10 residues pruned to eliminate duplicates Z: 15 20.667 2.075 0.809 0.488 0.929 0.714 CB 1.604 15 residues pruned to eliminate duplicates Z: 24 17.455 1.953 0.828 0.416 0.826 0.609 CB 1.347 24 residues pruned to eliminate duplicates Z: 80 49.684 2.088 0.856 0.556 0.899 0.506 CB 1.520 50 residues pruned to eliminate duplicates Z: 29 31.045 1.932 0.883 0.659 0.929 0.607 CB 1.498 29 residues pruned to eliminate duplicates Z: 24 29.552 1.968 0.742 0.880 1.000 0.565 CA 1.303 24 residues pruned to eliminate duplicates Z: 31 26.081 2.014 0.914 0.545 0.867 0.467 CB 1.364 31 residues pruned to eliminate duplicates Z: 33 28.580 2.013 0.775 0.579 0.875 0.531 CB 1.497 33 residues pruned to eliminate duplicates Z: 30 29.660 2.065 0.729 0.561 0.931 0.586 CA 1.561 29 residues pruned to eliminate duplicates Z: 8 2.390 1.396 0.000 0.415 0.714 0.714 C 0.990 8 residues pruned to eliminate duplicates Z: 6 2.007 1.416 0.626 0.321 0.600 0.400 CB 0.792 Z: 8 3.890 1.552 0.879 0.269 0.571 0.571 N 1.148 Z: 8 5.017 1.597 0.191 0.533 0.857 0.714 N 1.126 Z: 8 11.365 2.122 0.122 0.855 1.000 0.714 CB 1.332 8 residues pruned to eliminate duplicates Z: 49 39.238 2.085 0.791 0.595 0.917 0.438 CB 1.512 49 residues pruned to eliminate duplicates Z: 10 2.523 1.696 0.108 0.255 0.667 0.444 CB 0.889 Z: 8 3.080 1.624 0.076 0.446 0.714 0.429 CB 0.985 4 residues pruned to eliminate duplicates Z: 51 41.950 2.112 1.084 0.478 0.940 0.700 CB 1.467 51 residues pruned to eliminate duplicates Z: 22 18.961 1.995 0.531 0.483 0.952 0.667 CA 1.448 22 residues pruned to eliminate duplicates Z: 13 17.593 1.921 0.851 0.584 1.000 0.833 CA 1.317 13 residues pruned to eliminate duplicates Z: 8 5.741 1.591 0.167 0.591 0.857 0.714 N 1.250 8 residues pruned to eliminate duplicates Z: 6 3.738 1.624 0.218 0.473 0.800 0.800 N 1.086 Z: 10 18.537 1.996 0.553 0.834 1.000 0.778 CA 1.494 Z: 17 17.521 2.048 0.839 0.510 0.875 0.688 CB 1.316 17 residues pruned to eliminate duplicates Z: 15 5.452 1.700 0.339 0.308 0.714 0.357 CB 1.109 Z: 17 12.568 1.923 0.683 0.437 0.875 0.625 CB 1.184 17 residues pruned to eliminate duplicates Z: 24 27.568 2.005 0.801 0.883 1.000 0.609 CA 1.151 24 residues pruned to eliminate duplicates Z: 11 8.604 1.753 0.097 0.585 0.900 0.700 CB 1.448 13 residues pruned to eliminate duplicates Z: 7 3.467 1.716 -0.202 0.626 0.833 0.667 N 1.103 4 residues pruned to eliminate duplicates Z: 29 34.291 2.100 0.815 0.668 1.000 0.643 CB 1.456 29 residues pruned to eliminate duplicates 245 residues left after pruning, divided into chains as follows: A: 123 B: 4 C: 118 CC for partial structure against native data = 38.38 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.683, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.811, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.828, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.843, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.849, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.857, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.859, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.859, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1866 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 357 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 47 46.712 2.277 0.939 0.492 0.913 0.674 CB 1.723 B: 22 37.892 2.346 0.643 0.901 0.952 0.714 CA 1.608 C: 17 42.222 2.491 0.819 0.932 0.938 0.750 CA 1.735 17 residues pruned to eliminate duplicates D: 23 32.145 2.211 0.563 0.864 0.955 0.773 CA 1.523 E: 22 45.936 2.361 0.972 0.923 0.905 0.571 CB 1.673 21 residues pruned to eliminate duplicates F: 11 19.475 2.008 0.411 0.893 1.000 0.900 CA 1.561 G: 74 52.501 2.238 0.928 0.482 0.863 0.534 CB 1.680 47 residues pruned to eliminate duplicates H: 22 47.659 2.389 0.892 0.920 0.952 0.667 CA 1.702 23 residues pruned to eliminate duplicates I: 10 24.932 2.135 0.670 0.866 1.000 0.556 CB 1.706 11 residues pruned to eliminate duplicates J: 41 36.222 2.200 0.895 0.503 0.950 0.550 CB 1.443 K: 79 65.245 2.247 0.963 0.539 0.962 0.667 CA 1.676 74 residues pruned to eliminate duplicates L: 22 37.978 2.328 0.719 0.903 0.952 0.810 CA 1.550 23 residues pruned to eliminate duplicates M: 126 79.185 2.274 0.873 0.554 0.952 0.584 CB 1.658 63 residues pruned to eliminate duplicates N: 12 20.899 2.143 0.842 0.834 0.909 0.727 CB 1.316 12 residues pruned to eliminate duplicates O: 23 32.364 2.288 0.573 0.903 0.909 0.864 CA 1.504 23 residues pruned to eliminate duplicates P: 10 20.465 2.199 0.323 0.882 1.000 0.778 CB 1.697 10 residues pruned to eliminate duplicates Q: 21 29.248 2.265 0.399 0.921 1.000 0.750 CA 1.453 21 residues pruned to eliminate duplicates R: 77 56.799 2.255 0.771 0.527 0.961 0.605 CB 1.654 77 residues pruned to eliminate duplicates S: 23 35.910 2.254 0.795 0.868 0.955 0.773 CA 1.449 22 residues pruned to eliminate duplicates T: 68 54.963 2.254 0.966 0.503 0.940 0.567 CB 1.606 68 residues pruned to eliminate duplicates U: 30 35.798 2.274 0.809 0.653 0.931 0.655 CB 1.505 30 residues pruned to eliminate duplicates V: 10 23.147 2.160 0.701 0.893 0.889 0.556 CA 1.696 10 residues pruned to eliminate duplicates W: 22 53.078 2.359 0.893 0.940 1.000 0.762 CA 1.802 24 residues pruned to eliminate duplicates X: 21 53.053 2.421 0.994 0.946 0.950 0.700 CB 1.789 21 residues pruned to eliminate duplicates Y: 31 34.318 2.257 0.642 0.513 0.967 0.767 CB 1.726 31 residues pruned to eliminate duplicates Z: 52 49.660 2.302 0.825 0.624 0.902 0.490 CB 1.633 52 residues pruned to eliminate duplicates Z: 25 36.794 2.229 0.828 0.583 1.000 0.667 CB 1.701 25 residues pruned to eliminate duplicates Z: 13 15.722 1.885 0.287 0.773 1.000 0.750 CA 1.470 13 residues pruned to eliminate duplicates Z: 22 47.567 2.359 0.839 0.940 0.952 0.762 CA 1.746 22 residues pruned to eliminate duplicates Z: 23 53.035 2.329 1.073 0.897 0.955 0.500 CA 1.757 23 residues pruned to eliminate duplicates Z: 13 18.686 2.009 0.466 0.840 1.000 0.750 CB 1.367 13 residues pruned to eliminate duplicates Z: 21 28.223 2.351 0.130 0.927 1.000 0.950 CA 1.664 21 residues pruned to eliminate duplicates Z: 12 23.299 2.142 0.876 0.844 1.000 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 14 20.537 1.910 0.717 0.710 1.000 0.538 CA 1.435 15 residues pruned to eliminate duplicates Z: 22 40.662 2.288 0.812 0.943 1.000 0.667 CA 1.484 23 residues pruned to eliminate duplicates Z: 9 23.773 2.206 0.567 0.883 1.000 0.625 CA 1.758 9 residues pruned to eliminate duplicates Z: 10 24.181 2.117 0.583 0.898 1.000 0.667 CA 1.720 10 residues pruned to eliminate duplicates Z: 23 36.641 2.249 0.656 0.898 1.000 0.773 CA 1.500 23 residues pruned to eliminate duplicates Z: 32 35.869 2.238 0.862 0.604 0.935 0.677 CB 1.497 32 residues pruned to eliminate duplicates Z: 126 75.186 2.280 0.803 0.560 0.936 0.648 CB 1.649 126 residues pruned to eliminate duplicates Z: 23 34.145 2.268 0.592 0.916 0.955 0.909 CA 1.491 23 residues pruned to eliminate duplicates Z: 23 42.235 2.284 0.751 0.905 0.955 0.636 CA 1.679 23 residues pruned to eliminate duplicates Z: 14 28.282 2.455 0.382 0.942 1.000 0.923 CA 1.603 14 residues pruned to eliminate duplicates Z: 39 47.040 2.248 0.865 0.632 0.947 0.737 CA 1.697 39 residues pruned to eliminate duplicates Z: 79 54.392 2.181 0.931 0.484 0.910 0.615 CB 1.632 79 residues pruned to eliminate duplicates Z: 23 39.090 2.208 0.794 0.886 0.955 0.455 CA 1.591 23 residues pruned to eliminate duplicates Z: 12 17.860 2.051 1.282 0.472 0.818 0.636 CA 1.447 12 residues pruned to eliminate duplicates Z: 25 14.988 2.063 0.652 0.450 0.708 0.500 CB 1.335 25 residues pruned to eliminate duplicates Z: 48 40.005 2.216 0.722 0.446 0.957 0.596 CB 1.690 48 residues pruned to eliminate duplicates Z: 23 60.293 2.303 1.289 0.914 0.955 0.591 CB 1.806 23 residues pruned to eliminate duplicates Z: 80 57.867 2.235 0.802 0.532 0.937 0.633 CB 1.673 80 residues pruned to eliminate duplicates Z: 29 27.617 2.106 0.555 0.520 0.964 0.643 CB 1.621 29 residues pruned to eliminate duplicates Z: 10 26.539 2.089 0.890 0.846 1.000 0.667 CA 1.666 10 residues pruned to eliminate duplicates Z: 16 29.029 2.354 0.413 0.940 1.000 0.867 CA 1.565 15 residues pruned to eliminate duplicates Z: 48 49.994 2.248 0.943 0.494 0.979 0.617 CB 1.715 48 residues pruned to eliminate duplicates Z: 23 54.799 2.301 1.190 0.916 0.955 0.455 CB 1.715 23 residues pruned to eliminate duplicates Z: 75 57.906 2.278 0.788 0.545 0.946 0.649 CB 1.671 75 residues pruned to eliminate duplicates Z: 77 55.365 2.270 0.814 0.520 0.921 0.671 CB 1.641 77 residues pruned to eliminate duplicates Z: 23 24.950 2.091 0.978 0.463 0.818 0.500 CA 1.632 23 residues pruned to eliminate duplicates Z: 46 42.512 2.229 0.806 0.476 0.956 0.667 CB 1.688 46 residues pruned to eliminate duplicates Z: 23 35.847 2.246 0.615 0.877 0.955 0.818 CA 1.603 23 residues pruned to eliminate duplicates Z: 19 49.160 2.331 1.139 0.939 0.944 0.222 CB 1.709 20 residues pruned to eliminate duplicates Z: 48 51.653 2.279 1.026 0.520 0.979 0.723 CB 1.635 48 residues pruned to eliminate duplicates Z: 22 38.665 2.320 0.626 0.943 1.000 0.952 CA 1.549 22 residues pruned to eliminate duplicates Z: 7 13.374 2.138 0.844 0.717 0.833 0.667 N 1.365 Z: 76 62.434 2.295 0.917 0.555 0.920 0.627 CA 1.689 76 residues pruned to eliminate duplicates Z: 9 18.831 2.224 0.638 0.851 1.000 0.750 CA 1.353 9 residues pruned to eliminate duplicates Z: 24 27.657 2.103 0.524 0.900 1.000 0.870 CA 1.285 24 residues pruned to eliminate duplicates Z: 23 36.604 2.223 0.604 0.934 1.000 0.864 CA 1.527 23 residues pruned to eliminate duplicates Z: 9 13.184 2.082 0.460 0.807 0.875 0.750 CA 1.341 9 residues pruned to eliminate duplicates Z: 77 54.159 2.269 0.721 0.514 0.961 0.579 CB 1.634 77 residues pruned to eliminate duplicates Z: 13 20.368 2.002 0.474 0.779 1.000 0.750 CA 1.557 13 residues pruned to eliminate duplicates Z: 59 41.598 2.206 0.668 0.474 0.983 0.586 CB 1.551 45 residues pruned to eliminate duplicates Z: 10 13.302 2.194 0.296 0.912 0.889 0.889 CB 1.243 10 residues pruned to eliminate duplicates Z: 9 22.806 2.229 0.578 0.909 1.000 0.875 CA 1.628 9 residues pruned to eliminate duplicates Z: 31 35.441 2.235 0.806 0.554 0.933 0.733 CB 1.629 31 residues pruned to eliminate duplicates Z: 12 17.646 1.974 0.341 0.853 1.000 0.545 CB 1.485 12 residues pruned to eliminate duplicates Z: 22 28.375 2.269 0.295 0.930 1.000 0.952 CA 1.474 22 residues pruned to eliminate duplicates Z: 21 42.717 2.245 1.012 0.939 0.950 0.350 CB 1.547 21 residues pruned to eliminate duplicates Z: 23 55.403 2.279 1.226 0.930 1.000 0.545 CA 1.628 23 residues pruned to eliminate duplicates Z: 14 19.066 1.994 0.659 0.808 0.923 0.615 CA 1.324 14 residues pruned to eliminate duplicates Z: 33 31.612 2.195 0.730 0.576 0.938 0.719 CB 1.460 33 residues pruned to eliminate duplicates Z: 42 28.956 2.077 0.705 0.446 0.902 0.415 CA 1.495 144 residues pruned to eliminate duplicates Z: 44 50.754 2.340 0.857 0.652 0.907 0.558 CA 1.705 44 residues pruned to eliminate duplicates Z: 21 40.264 2.397 0.820 0.922 0.900 0.500 CA 1.612 21 residues pruned to eliminate duplicates Z: 30 44.090 2.277 0.951 0.617 0.966 0.621 CA 1.709 Z: 22 54.944 2.333 1.255 0.956 0.952 0.381 CB 1.643 22 residues pruned to eliminate duplicates Z: 11 17.434 1.877 0.645 0.861 0.900 0.600 CA 1.457 11 residues pruned to eliminate duplicates Z: 9 14.524 2.130 0.235 0.873 1.000 0.625 CA 1.422 9 residues pruned to eliminate duplicates Z: 127 75.495 2.265 0.853 0.545 0.937 0.587 CB 1.638 124 residues pruned to eliminate duplicates Z: 15 17.919 1.979 1.050 0.460 0.786 0.571 CB 1.565 15 residues pruned to eliminate duplicates Z: 21 45.589 2.322 0.806 0.944 1.000 0.800 CA 1.684 21 residues pruned to eliminate duplicates Z: 104 66.174 2.243 0.780 0.525 0.951 0.602 CB 1.673 104 residues pruned to eliminate duplicates Z: 11 16.105 2.133 0.386 0.802 0.900 0.700 CB 1.471 Z: 22 41.387 2.238 1.019 0.936 0.952 0.381 CB 1.461 21 residues pruned to eliminate duplicates Z: 46 47.526 2.269 1.000 0.497 0.956 0.667 CB 1.639 Z: 22 46.888 2.342 0.895 0.922 0.952 0.810 CA 1.703 22 residues pruned to eliminate duplicates Z: 77 62.397 2.214 1.008 0.547 0.934 0.711 CB 1.646 77 residues pruned to eliminate duplicates Z: 69 57.733 2.232 0.783 0.634 0.971 0.515 CB 1.598 69 residues pruned to eliminate duplicates Z: 56 41.756 2.257 0.773 0.495 0.891 0.473 CB 1.588 56 residues pruned to eliminate duplicates Z: 22 36.810 2.330 0.620 0.928 0.952 0.857 CA 1.565 22 residues pruned to eliminate duplicates Z: 9 8.657 1.825 0.059 0.605 1.000 0.625 N 1.434 Z: 72 52.174 2.194 0.742 0.633 0.915 0.577 CB 1.563 72 residues pruned to eliminate duplicates Z: 17 25.497 2.185 0.591 0.884 1.000 0.688 CA 1.325 15 residues pruned to eliminate duplicates Z: 8 5.826 1.942 -0.159 0.753 1.000 1.000 CB 1.076 Z: 33 36.845 2.188 0.873 0.499 1.000 0.562 CB 1.591 33 residues pruned to eliminate duplicates Z: 50 38.384 2.201 0.724 0.492 0.918 0.633 CB 1.586 31 residues pruned to eliminate duplicates Z: 9 19.626 2.232 0.424 0.879 1.000 0.750 CA 1.583 9 residues pruned to eliminate duplicates Z: 53 43.104 2.185 0.857 0.510 0.923 0.673 CB 1.580 53 residues pruned to eliminate duplicates Z: 6 6.596 1.515 0.488 0.813 1.000 0.800 CA 0.997 6 residues pruned to eliminate duplicates Z: 116 68.680 2.242 0.870 0.542 0.887 0.504 CB 1.653 131 residues pruned to eliminate duplicates Z: 11 22.546 2.243 0.766 0.639 1.000 0.800 CA 1.580 11 residues pruned to eliminate duplicates Z: 33 36.419 2.194 0.921 0.580 0.906 0.750 CA 1.561 33 residues pruned to eliminate duplicates Z: 51 44.581 2.267 0.680 0.627 0.980 0.780 CA 1.499 51 residues pruned to eliminate duplicates Z: 34 35.766 2.152 0.865 0.539 0.909 0.636 CB 1.642 34 residues pruned to eliminate duplicates Z: 8 9.027 2.009 -0.187 0.729 1.000 0.857 C 1.700 Z: 67 55.562 2.278 0.958 0.467 0.924 0.591 CB 1.716 67 residues pruned to eliminate duplicates Z: 70 48.877 2.235 0.814 0.465 0.899 0.507 CA 1.674 70 residues pruned to eliminate duplicates Z: 72 57.411 2.262 0.840 0.625 0.930 0.648 CA 1.565 70 residues pruned to eliminate duplicates Z: 22 37.064 2.253 0.628 0.928 1.000 0.810 CA 1.544 25 residues pruned to eliminate duplicates Z: 16 28.079 2.202 0.778 0.579 0.933 0.733 CA 1.840 16 residues pruned to eliminate duplicates Z: 23 47.776 2.228 0.990 0.902 0.955 0.409 CB 1.716 23 residues pruned to eliminate duplicates Z: 6 6.010 1.952 -0.265 0.736 1.000 1.000 CB 1.516 Z: 22 23.578 2.111 0.796 0.485 0.857 0.714 CB 1.608 22 residues pruned to eliminate duplicates Z: 71 56.829 2.290 0.760 0.621 0.900 0.600 CA 1.671 73 residues pruned to eliminate duplicates Z: 52 49.708 2.299 0.828 0.626 0.922 0.529 CA 1.596 52 residues pruned to eliminate duplicates Z: 11 23.690 2.190 0.715 0.914 1.000 0.800 CB 1.411 11 residues pruned to eliminate duplicates Z: 10 14.220 1.948 0.410 0.822 1.000 0.889 CA 1.305 10 residues pruned to eliminate duplicates Z: 24 38.436 2.157 0.888 0.880 0.913 0.348 CA 1.562 24 residues pruned to eliminate duplicates Z: 38 37.141 2.159 0.937 0.474 0.946 0.676 CA 1.586 38 residues pruned to eliminate duplicates Z: 30 39.045 2.241 1.124 0.638 0.897 0.655 CB 1.493 30 residues pruned to eliminate duplicates Z: 58 44.784 2.240 0.809 0.514 0.912 0.579 CB 1.583 58 residues pruned to eliminate duplicates Z: 73 57.177 2.281 0.890 0.574 0.875 0.458 CA 1.663 71 residues pruned to eliminate duplicates Z: 9 4.229 1.751 0.298 0.371 0.625 0.500 CA 1.208 9 residues pruned to eliminate duplicates Z: 25 27.606 2.123 1.126 0.513 0.833 0.542 CB 1.479 25 residues pruned to eliminate duplicates Z: 9 24.784 2.438 0.882 0.867 0.875 0.500 CA 1.597 9 residues pruned to eliminate duplicates Z: 6 6.606 1.643 0.986 0.343 1.000 0.800 CA 1.074 6 residues pruned to eliminate duplicates Z: 73 54.899 2.218 0.968 0.464 0.931 0.597 CB 1.651 73 residues pruned to eliminate duplicates Z: 93 72.327 2.292 0.827 0.633 0.946 0.587 CB 1.681 93 residues pruned to eliminate duplicates Z: 13 26.628 1.954 1.324 0.852 0.917 0.333 CB 1.366 13 residues pruned to eliminate duplicates Z: 12 19.619 2.015 0.522 0.846 0.909 0.727 CB 1.577 12 residues pruned to eliminate duplicates Z: 83 60.714 2.270 0.806 0.582 0.939 0.671 CB 1.609 83 residues pruned to eliminate duplicates Z: 10 13.665 2.035 0.437 0.832 0.889 0.667 CA 1.315 10 residues pruned to eliminate duplicates Z: 12 15.964 1.832 0.448 0.845 0.909 0.727 CA 1.484 12 residues pruned to eliminate duplicates Z: 16 8.305 1.704 0.124 0.506 0.800 0.467 CB 1.391 Z: 11 18.773 2.165 0.673 0.878 0.900 0.800 CB 1.321 11 residues pruned to eliminate duplicates Z: 23 26.277 2.200 0.437 0.897 1.000 0.955 CA 1.268 23 residues pruned to eliminate duplicates Z: 58 44.138 2.229 0.895 0.519 0.860 0.649 CB 1.580 58 residues pruned to eliminate duplicates Z: 6 2.491 1.538 0.442 0.298 0.800 0.400 N 0.786 Z: 58 45.259 2.220 0.769 0.529 0.930 0.719 CB 1.595 58 residues pruned to eliminate duplicates Z: 10 8.639 1.875 0.163 0.523 0.889 0.667 N 1.451 Z: 69 53.645 2.268 0.919 0.465 0.897 0.574 CA 1.726 69 residues pruned to eliminate duplicates Z: 30 27.173 2.127 0.777 0.593 0.828 0.724 CA 1.476 30 residues pruned to eliminate duplicates Z: 18 17.476 2.058 0.524 0.450 0.941 0.706 CB 1.512 18 residues pruned to eliminate duplicates Z: 50 47.605 2.255 0.873 0.599 0.898 0.673 CA 1.631 50 residues pruned to eliminate duplicates Z: 36 55.308 2.287 1.046 0.755 0.914 0.429 CB 1.742 36 residues pruned to eliminate duplicates Z: 17 22.726 2.127 0.905 0.484 0.875 0.625 CA 1.628 17 residues pruned to eliminate duplicates Z: 15 26.159 2.246 1.042 0.543 0.857 0.714 CB 1.706 15 residues pruned to eliminate duplicates Z: 7 5.147 1.670 -0.278 0.791 1.000 0.667 O 1.350 Z: 8 4.423 1.542 0.229 0.496 0.714 0.429 N 1.239 Z: 25 32.845 2.266 0.572 0.742 0.958 0.833 CA 1.581 25 residues pruned to eliminate duplicates Z: 23 33.451 2.245 1.003 0.480 1.000 0.636 CA 1.619 23 residues pruned to eliminate duplicates Z: 11 17.061 2.188 0.948 0.476 0.800 0.500 CA 1.621 11 residues pruned to eliminate duplicates Z: 7 6.803 1.891 -0.015 0.728 1.000 0.833 CB 1.214 8 residues pruned to eliminate duplicates Z: 11 11.157 1.902 0.706 0.453 0.900 0.600 CB 1.268 9 residues pruned to eliminate duplicates Z: 15 11.786 1.874 0.521 0.436 0.786 0.500 N 1.502 15 residues pruned to eliminate duplicates Z: 34 34.278 2.152 0.873 0.588 0.879 0.758 CB 1.548 34 residues pruned to eliminate duplicates Z: 78 64.959 2.263 0.931 0.539 0.961 0.597 CB 1.696 78 residues pruned to eliminate duplicates Z: 30 28.351 2.121 0.935 0.509 0.828 0.517 CA 1.536 30 residues pruned to eliminate duplicates Z: 15 18.358 2.113 0.853 0.571 0.786 0.500 CA 1.489 15 residues pruned to eliminate duplicates Z: 6 6.866 1.597 0.184 0.866 1.000 0.800 CA 1.189 6 residues pruned to eliminate duplicates Z: 23 32.453 2.198 0.611 0.929 1.000 0.909 CA 1.367 23 residues pruned to eliminate duplicates Z: 14 19.351 1.826 0.605 0.857 0.923 0.846 CA 1.462 14 residues pruned to eliminate duplicates Z: 6 2.759 1.494 0.402 0.296 0.800 0.400 O 0.925 Z: 39 52.996 2.349 0.876 0.699 0.974 0.526 CA 1.670 39 residues pruned to eliminate duplicates Z: 10 24.087 2.291 1.120 0.621 0.889 0.778 CB 1.658 10 residues pruned to eliminate duplicates Z: 12 18.857 1.948 0.971 0.828 0.909 0.273 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 3.603 1.474 -0.055 0.586 1.000 0.800 N 1.065 Z: 10 5.742 1.728 0.405 0.580 0.889 0.556 CB 0.821 9 residues pruned to eliminate duplicates Z: 9 24.587 2.245 1.415 0.672 0.875 0.750 CB 1.563 9 residues pruned to eliminate duplicates Z: 12 16.164 2.024 0.444 0.916 1.000 0.727 CB 1.178 12 residues pruned to eliminate duplicates Z: 18 22.192 2.236 0.609 0.417 1.000 0.647 CB 1.632 18 residues pruned to eliminate duplicates Z: 13 16.917 1.926 0.567 0.727 0.917 0.417 CB 1.438 13 residues pruned to eliminate duplicates Z: 6 4.192 1.603 0.882 0.292 0.600 0.600 O 1.307 Z: 32 33.517 2.236 0.788 0.553 0.903 0.677 CB 1.584 32 residues pruned to eliminate duplicates Z: 75 54.930 2.236 0.928 0.561 0.878 0.608 CB 1.589 75 residues pruned to eliminate duplicates Z: 7 12.564 2.272 -0.114 0.831 1.000 1.000 N 1.914 8 residues pruned to eliminate duplicates Z: 62 53.879 2.220 0.929 0.560 0.918 0.607 CB 1.655 62 residues pruned to eliminate duplicates Z: 8 6.039 1.819 -0.051 0.692 1.000 0.857 CB 1.109 Z: 9 4.762 1.596 0.997 0.442 0.750 0.750 CB 0.748 Z: 34 33.035 2.159 0.886 0.552 0.848 0.545 CB 1.583 34 residues pruned to eliminate duplicates Z: 14 23.010 1.858 0.996 0.920 0.923 0.615 CB 1.313 14 residues pruned to eliminate duplicates Z: 6 8.162 1.804 0.943 0.654 0.800 0.600 N 1.128 Z: 46 50.639 2.327 0.760 0.670 0.978 0.733 CA 1.611 46 residues pruned to eliminate duplicates Z: 56 35.979 2.104 0.780 0.446 0.891 0.545 CB 1.537 56 residues pruned to eliminate duplicates Z: 16 12.287 1.820 0.262 0.507 0.933 0.667 N 1.471 9 residues pruned to eliminate duplicates Z: 10 9.094 1.683 0.336 0.746 0.889 0.556 CA 1.218 10 residues pruned to eliminate duplicates Z: 8 8.408 1.904 -0.018 0.638 1.000 0.571 CB 1.494 7 residues pruned to eliminate duplicates Z: 6 2.512 1.449 0.696 0.460 0.600 0.600 CA 0.793 6 residues pruned to eliminate duplicates Z: 60 42.609 2.169 0.821 0.504 0.915 0.593 CB 1.529 60 residues pruned to eliminate duplicates Z: 7 3.756 1.460 0.211 0.402 1.000 0.333 N 0.961 Z: 14 25.198 2.389 0.657 0.914 0.923 0.846 CA 1.353 14 residues pruned to eliminate duplicates Z: 17 28.874 2.162 1.264 0.543 0.875 0.688 CB 1.616 17 residues pruned to eliminate duplicates Z: 50 44.875 2.277 0.826 0.625 0.878 0.469 CB 1.562 50 residues pruned to eliminate duplicates Z: 13 9.519 1.921 0.062 0.618 0.917 0.750 CB 1.315 9 residues pruned to eliminate duplicates Z: 10 10.637 1.923 0.135 0.601 1.000 0.889 CB 1.476 10 residues pruned to eliminate duplicates Z: 24 22.508 2.183 0.563 0.382 0.913 0.609 CA 1.707 24 residues pruned to eliminate duplicates Z: 9 2.796 1.745 -0.154 0.656 0.875 0.750 CB 0.662 9 residues pruned to eliminate duplicates Z: 28 26.736 2.060 0.634 0.613 0.852 0.630 CA 1.611 28 residues pruned to eliminate duplicates Z: 7 14.289 2.352 0.400 0.871 0.833 0.333 CB 1.552 7 residues pruned to eliminate duplicates Z: 13 13.357 1.836 0.577 0.783 0.750 0.417 CB 1.383 13 residues pruned to eliminate duplicates Z: 8 15.353 2.009 1.060 0.802 0.857 0.857 N 1.257 9 residues pruned to eliminate duplicates Z: 7 3.868 1.678 0.962 0.355 0.833 0.833 CB 0.673 7 residues pruned to eliminate duplicates Z: 32 31.031 2.197 0.688 0.635 0.903 0.677 CB 1.467 32 residues pruned to eliminate duplicates Z: 18 23.156 2.266 1.055 0.395 0.882 0.765 CB 1.527 18 residues pruned to eliminate duplicates Z: 12 6.658 1.699 0.182 0.418 0.909 0.545 CB 1.199 6 residues pruned to eliminate duplicates Z: 11 12.721 2.186 0.449 0.635 0.900 0.700 CA 1.243 11 residues pruned to eliminate duplicates Z: 20 20.988 2.100 0.420 0.730 1.000 0.684 CA 1.312 20 residues pruned to eliminate duplicates Z: 7 3.422 1.782 0.115 0.442 0.500 0.333 CB 1.493 7 residues pruned to eliminate duplicates Z: 83 66.664 2.284 0.863 0.620 0.939 0.671 CB 1.644 83 residues pruned to eliminate duplicates Z: 44 32.729 2.121 0.765 0.585 0.837 0.302 CB 1.468 44 residues pruned to eliminate duplicates Z: 25 25.334 2.089 0.687 0.650 0.958 0.667 CB 1.332 25 residues pruned to eliminate duplicates Z: 17 27.447 2.370 1.040 0.403 0.938 0.625 CA 1.677 17 residues pruned to eliminate duplicates Z: 44 42.974 2.188 0.986 0.469 0.930 0.628 CA 1.674 44 residues pruned to eliminate duplicates Z: 12 7.017 1.868 0.413 0.414 0.727 0.455 CB 1.206 11 residues pruned to eliminate duplicates Z: 14 27.311 2.246 1.093 0.518 1.000 0.538 CA 1.583 14 residues pruned to eliminate duplicates Z: 46 45.513 2.256 0.733 0.505 0.978 0.644 CB 1.767 47 residues pruned to eliminate duplicates Z: 41 36.712 2.200 0.877 0.401 0.950 0.600 CB 1.642 41 residues pruned to eliminate duplicates Z: 48 42.478 2.214 0.924 0.488 0.915 0.660 CA 1.610 55 residues pruned to eliminate duplicates Z: 48 52.735 2.269 0.998 0.514 0.957 0.681 CB 1.748 48 residues pruned to eliminate duplicates Z: 16 25.375 2.189 0.860 0.426 0.933 0.467 CA 1.862 16 residues pruned to eliminate duplicates Z: 6 5.822 1.913 -0.227 0.781 1.000 1.000 CB 1.374 6 residues pruned to eliminate duplicates Z: 7 5.269 2.002 -0.199 0.706 1.000 0.833 CB 1.112 7 residues pruned to eliminate duplicates Z: 84 53.292 2.211 0.707 0.516 0.952 0.614 CB 1.602 84 residues pruned to eliminate duplicates Z: 47 43.167 2.253 0.808 0.636 0.848 0.370 CA 1.621 61 residues pruned to eliminate duplicates Z: 50 40.642 2.204 0.915 0.419 0.898 0.673 CB 1.666 50 residues pruned to eliminate duplicates Z: 20 19.812 2.133 0.805 0.483 0.789 0.632 CB 1.521 20 residues pruned to eliminate duplicates Z: 8 7.621 1.781 0.275 0.533 0.857 0.571 CB 1.432 7 residues pruned to eliminate duplicates Z: 17 22.623 2.105 0.810 0.512 0.938 0.688 CA 1.565 17 residues pruned to eliminate duplicates Z: 8 4.104 1.381 0.350 0.467 0.857 0.429 CB 1.005 6 1.386 1.524 -0.064 0.296 0.600 0.600 CB 0.909 ? Z: 9 6.165 1.826 0.022 0.402 0.875 0.375 CB 1.481 7 residues pruned to eliminate duplicates Z: 102 63.174 2.241 0.861 0.498 0.931 0.604 CB 1.623 102 residues pruned to eliminate duplicates Z: 25 37.469 2.275 0.958 0.583 0.917 0.667 CA 1.730 25 residues pruned to eliminate duplicates Z: 13 17.217 1.896 0.661 0.906 1.000 0.500 CB 1.123 13 residues pruned to eliminate duplicates Z: 65 57.939 2.266 0.984 0.502 0.938 0.656 CB 1.714 65 residues pruned to eliminate duplicates Z: 8 5.543 1.932 0.029 0.700 1.000 0.857 CB 0.878 5 residues pruned to eliminate duplicates Z: 15 9.237 1.873 0.934 0.312 0.714 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 17 21.512 2.151 1.317 0.433 0.812 0.625 CA 1.423 17 residues pruned to eliminate duplicates Z: 11 5.679 1.744 -0.111 0.410 0.900 0.500 C 1.413 7 residues pruned to eliminate duplicates 7 1.144 1.335 0.071 0.138 0.667 0.500 CA 0.768 ? Z: 9 4.703 1.768 0.133 0.534 0.625 0.500 CA 1.285 Z: 12 3.696 1.689 0.253 0.292 0.818 0.364 CB 0.812 Z: 37 45.901 2.192 1.005 0.662 0.944 0.444 CA 1.587 37 residues pruned to eliminate duplicates Z: 24 34.471 2.215 0.952 0.643 0.913 0.435 CB 1.593 24 residues pruned to eliminate duplicates Z: 28 26.842 2.159 0.799 0.438 0.926 0.519 CA 1.531 28 residues pruned to eliminate duplicates Z: 65 38.387 2.168 0.668 0.469 0.859 0.641 CB 1.593 65 residues pruned to eliminate duplicates Z: 6 2.584 1.634 0.012 0.402 0.800 0.400 CB 0.968 Z: 22 30.462 2.237 0.956 0.495 0.952 0.619 CB 1.603 22 residues pruned to eliminate duplicates Z: 15 18.674 2.251 0.715 0.397 0.929 0.571 CB 1.553 15 residues pruned to eliminate duplicates Z: 6 2.456 1.441 0.137 0.388 0.800 0.800 CA 0.943 Using tripeptides from previous cycle as seeds Z: 21 33.668 2.386 0.342 0.919 1.000 0.800 CA 1.657 21 residues pruned to eliminate duplicates Z: 127 78.508 2.255 0.845 0.551 0.960 0.587 CB 1.665 127 residues pruned to eliminate duplicates Z: 83 57.511 2.280 0.662 0.572 0.951 0.646 CB 1.644 83 residues pruned to eliminate duplicates Z: 50 46.539 2.262 0.760 0.584 0.918 0.551 CB 1.677 50 residues pruned to eliminate duplicates Z: 62 54.018 2.296 0.725 0.618 0.934 0.639 CB 1.671 62 residues pruned to eliminate duplicates Z: 81 52.383 2.218 0.846 0.544 0.875 0.613 CB 1.566 81 residues pruned to eliminate duplicates Z: 27 45.230 2.334 0.969 0.748 0.923 0.500 CA 1.675 27 residues pruned to eliminate duplicates Z: 84 63.990 2.260 0.906 0.578 0.940 0.554 CB 1.609 84 residues pruned to eliminate duplicates Z: 77 63.737 2.279 0.809 0.600 0.947 0.592 CA 1.701 22 residues pruned to eliminate duplicates Z: 21 45.521 2.423 0.691 0.950 0.950 0.750 CB 1.804 21 residues pruned to eliminate duplicates Z: 73 47.431 2.190 0.775 0.559 0.875 0.528 CB 1.552 73 residues pruned to eliminate duplicates Z: 52 50.429 2.286 0.845 0.573 0.922 0.490 CB 1.693 52 residues pruned to eliminate duplicates Z: 83 65.642 2.281 0.857 0.597 0.951 0.573 CB 1.640 57 residues pruned to eliminate duplicates Z: 23 51.320 2.312 1.041 0.901 0.955 0.591 CA 1.733 23 residues pruned to eliminate duplicates Z: 81 58.346 2.285 0.753 0.585 0.925 0.562 CB 1.623 81 residues pruned to eliminate duplicates Z: 50 51.498 2.289 0.873 0.617 0.918 0.449 CB 1.671 50 residues pruned to eliminate duplicates Z: 50 54.922 2.314 0.879 0.601 0.959 0.531 CB 1.709 51 residues pruned to eliminate duplicates Z: 24 46.572 2.126 1.259 0.833 0.913 0.304 CA 1.661 24 residues pruned to eliminate duplicates Z: 82 62.226 2.282 0.837 0.583 0.938 0.630 CB 1.622 82 residues pruned to eliminate duplicates Z: 54 45.240 2.228 0.875 0.570 0.906 0.472 CB 1.535 54 residues pruned to eliminate duplicates Z: 51 54.592 2.291 0.884 0.602 0.980 0.520 CA 1.656 51 residues pruned to eliminate duplicates Z: 10 17.348 2.018 0.794 0.648 1.000 0.778 CA 1.392 10 residues pruned to eliminate duplicates Z: 49 40.406 2.224 0.822 0.619 0.833 0.438 CB 1.543 49 residues pruned to eliminate duplicates Z: 52 54.128 2.298 0.957 0.613 0.941 0.471 CB 1.609 51 residues pruned to eliminate duplicates Z: 10 14.130 2.098 0.705 0.837 0.889 0.333 CA 1.108 10 residues pruned to eliminate duplicates Z: 50 52.949 2.296 0.858 0.590 0.959 0.408 CB 1.696 51 residues pruned to eliminate duplicates Z: 10 18.180 1.998 0.677 0.833 1.000 0.778 CA 1.356 10 residues pruned to eliminate duplicates Z: 62 54.564 2.272 0.815 0.626 0.934 0.590 CA 1.610 63 residues pruned to eliminate duplicates Z: 10 18.529 2.249 0.742 0.663 1.000 0.889 CA 1.356 10 residues pruned to eliminate duplicates Z: 82 63.002 2.286 0.847 0.587 0.938 0.654 CB 1.625 82 residues pruned to eliminate duplicates Z: 57 44.291 2.258 0.768 0.501 0.911 0.625 CB 1.626 57 residues pruned to eliminate duplicates Z: 27 21.807 2.216 0.518 0.436 0.885 0.577 CA 1.536 27 residues pruned to eliminate duplicates Z: 53 45.712 2.280 0.870 0.575 0.865 0.519 CB 1.598 53 residues pruned to eliminate duplicates Z: 29 27.026 2.194 0.654 0.431 0.929 0.571 CA 1.628 29 residues pruned to eliminate duplicates Z: 72 59.055 2.265 0.853 0.541 0.930 0.648 CB 1.726 49 residues pruned to eliminate duplicates Z: 7 5.025 1.843 0.418 0.443 0.667 0.500 CB 1.249 7 residues pruned to eliminate duplicates Z: 14 12.310 2.094 0.543 0.251 0.923 0.308 CA 1.524 14 residues pruned to eliminate duplicates Z: 11 13.090 2.077 0.496 0.388 1.000 0.300 CB 1.501 11 residues pruned to eliminate duplicates Z: 50 54.753 2.309 0.953 0.611 0.918 0.551 CB 1.699 50 residues pruned to eliminate duplicates Z: 48 54.712 2.309 0.937 0.617 0.936 0.383 CB 1.708 48 residues pruned to eliminate duplicates Z: 51 53.032 2.298 0.957 0.614 0.940 0.600 CB 1.593 51 residues pruned to eliminate duplicates Z: 51 50.639 2.298 0.891 0.615 0.880 0.480 CB 1.680 51 residues pruned to eliminate duplicates Z: 52 51.250 2.269 0.874 0.622 0.941 0.569 CB 1.598 52 residues pruned to eliminate duplicates Z: 51 54.380 2.310 0.929 0.628 0.920 0.580 CB 1.664 51 residues pruned to eliminate duplicates Z: 27 26.246 2.264 0.559 0.500 0.923 0.577 CA 1.580 27 residues pruned to eliminate duplicates Z: 80 63.469 2.303 0.849 0.618 0.924 0.582 CB 1.624 80 residues pruned to eliminate duplicates Z: 81 70.736 2.315 0.886 0.621 0.963 0.588 CB 1.679 81 residues pruned to eliminate duplicates Z: 64 57.199 2.279 0.836 0.626 0.952 0.540 CB 1.606 64 residues pruned to eliminate duplicates Z: 40 32.534 2.176 0.632 0.508 0.923 0.692 CA 1.576 40 residues pruned to eliminate duplicates Z: 31 35.178 2.246 0.955 0.601 0.867 0.667 CB 1.533 31 residues pruned to eliminate duplicates Z: 60 40.411 2.209 0.670 0.490 0.898 0.627 CB 1.604 60 residues pruned to eliminate duplicates Z: 83 56.635 2.245 0.872 0.579 0.878 0.476 CB 1.571 83 residues pruned to eliminate duplicates Z: 60 41.195 2.207 0.674 0.515 0.932 0.661 CB 1.534 60 residues pruned to eliminate duplicates Z: 58 48.507 2.268 0.828 0.545 0.912 0.684 CB 1.625 58 residues pruned to eliminate duplicates Z: 80 60.587 2.257 0.853 0.573 0.911 0.557 CB 1.667 80 residues pruned to eliminate duplicates Z: 103 64.673 2.259 0.836 0.534 0.912 0.520 CB 1.639 103 residues pruned to eliminate duplicates Z: 40 51.032 2.307 1.006 0.641 0.949 0.590 CB 1.631 40 residues pruned to eliminate duplicates Z: 25 24.825 2.177 0.804 0.415 0.917 0.583 CB 1.538 25 residues pruned to eliminate duplicates Z: 58 49.051 2.264 0.847 0.519 0.930 0.632 CB 1.640 25 residues pruned to eliminate duplicates Z: 8 8.864 1.849 0.305 0.535 1.000 0.429 CA 1.342 Z: 6 6.051 2.028 0.220 0.542 0.800 0.400 CB 1.313 5 residues pruned to eliminate duplicates Z: 6 6.670 1.758 0.565 0.661 1.000 0.400 CA 0.934 6 residues pruned to eliminate duplicates Z: 83 62.851 2.260 0.886 0.618 0.915 0.622 CB 1.592 92 residues pruned to eliminate duplicates Z: 81 62.383 2.302 0.837 0.606 0.913 0.663 CB 1.634 81 residues pruned to eliminate duplicates Z: 80 68.293 2.312 0.890 0.598 0.975 0.582 CB 1.643 80 residues pruned to eliminate duplicates Z: 82 59.293 2.283 0.783 0.591 0.901 0.605 CB 1.646 82 residues pruned to eliminate duplicates Z: 81 63.785 2.288 0.879 0.593 0.938 0.562 CB 1.619 81 residues pruned to eliminate duplicates Z: 84 59.008 2.262 0.838 0.583 0.892 0.554 CB 1.613 84 residues pruned to eliminate duplicates Z: 57 41.624 2.241 0.698 0.483 0.964 0.625 CB 1.541 57 residues pruned to eliminate duplicates Z: 25 25.524 2.144 0.940 0.411 0.917 0.500 CB 1.500 25 residues pruned to eliminate duplicates Z: 77 59.787 2.259 0.838 0.556 0.974 0.553 CB 1.606 58 residues pruned to eliminate duplicates Z: 6 3.381 1.615 1.006 0.244 0.600 0.200 CB 1.045 6 residues pruned to eliminate duplicates Z: 126 70.242 2.238 0.832 0.509 0.928 0.528 CB 1.636 121 residues pruned to eliminate duplicates Z: 6 9.027 2.200 0.177 0.410 1.000 0.800 CA 1.713 6 residues pruned to eliminate duplicates Z: 47 45.966 2.274 0.769 0.496 0.978 0.652 CB 1.729 47 residues pruned to eliminate duplicates Z: 47 48.634 2.286 0.836 0.494 0.957 0.565 CA 1.797 47 residues pruned to eliminate duplicates Z: 10 7.520 1.799 0.467 0.491 0.889 0.778 CB 1.079 10 residues pruned to eliminate duplicates Z: 23 40.883 2.368 0.869 0.570 1.000 0.727 CA 1.840 23 residues pruned to eliminate duplicates Z: 30 30.935 2.259 0.622 0.434 0.931 0.621 CB 1.803 30 residues pruned to eliminate duplicates Z: 30 28.761 2.135 0.718 0.525 0.897 0.586 CB 1.584 30 residues pruned to eliminate duplicates Z: 36 32.656 2.138 0.647 0.482 0.943 0.543 CB 1.694 36 residues pruned to eliminate duplicates Z: 23 34.015 2.206 0.817 0.559 1.000 0.591 CB 1.707 23 residues pruned to eliminate duplicates Z: 30 28.979 2.222 0.711 0.416 0.862 0.690 CB 1.792 30 residues pruned to eliminate duplicates Z: 30 31.194 2.205 0.811 0.450 0.862 0.586 CB 1.772 30 residues pruned to eliminate duplicates Z: 39 28.099 2.107 0.827 0.413 0.895 0.684 CB 1.450 30 residues pruned to eliminate duplicates Z: 7 5.334 1.637 0.315 0.292 1.000 0.167 CA 1.277 7 residues pruned to eliminate duplicates Z: 64 47.642 2.231 0.789 0.544 0.921 0.587 CB 1.565 64 residues pruned to eliminate duplicates Z: 10 3.717 1.704 0.018 0.404 0.889 0.333 CB 0.889 10 residues pruned to eliminate duplicates Z: 48 42.404 2.216 0.785 0.449 0.936 0.681 CA 1.760 48 residues pruned to eliminate duplicates Z: 8 6.019 1.654 0.249 0.424 0.857 0.286 CB 1.390 8 residues pruned to eliminate duplicates Z: 46 48.523 2.302 0.936 0.470 0.933 0.622 CB 1.792 55 residues pruned to eliminate duplicates Z: 6 6.458 1.883 0.579 0.476 0.800 0.200 CB 1.244 6 residues pruned to eliminate duplicates Z: 128 73.247 2.259 0.811 0.542 0.937 0.551 CB 1.628 128 residues pruned to eliminate duplicates Z: 47 47.956 2.285 0.921 0.447 0.957 0.717 CB 1.777 46 residues pruned to eliminate duplicates Z: 6 9.367 1.729 0.984 0.425 1.000 0.800 CA 1.320 6 residues pruned to eliminate duplicates Z: 16 20.509 2.128 0.956 0.374 0.867 0.667 CA 1.679 16 residues pruned to eliminate duplicates Z: 16 24.659 2.204 0.966 0.406 0.867 0.667 CA 1.870 16 residues pruned to eliminate duplicates Z: 30 31.394 2.316 0.672 0.468 0.931 0.621 CB 1.671 30 residues pruned to eliminate duplicates Z: 102 67.594 2.277 0.861 0.516 0.950 0.693 CB 1.643 102 residues pruned to eliminate duplicates Z: 16 30.810 2.229 0.977 0.536 1.000 0.733 CA 1.742 16 residues pruned to eliminate duplicates Z: 6 8.174 1.908 0.463 0.434 1.000 0.800 CA 1.402 6 residues pruned to eliminate duplicates Z: 77 51.343 2.211 0.708 0.534 0.934 0.632 CB 1.613 77 residues pruned to eliminate duplicates Z: 127 79.889 2.284 0.872 0.562 0.944 0.667 CB 1.659 127 residues pruned to eliminate duplicates Z: 7 7.051 1.756 0.581 0.541 1.000 0.667 CB 0.996 9 residues pruned to eliminate duplicates Z: 7 5.206 1.520 1.486 0.201 0.667 0.333 N 1.203 7 residues pruned to eliminate duplicates Z: 77 54.526 2.189 0.840 0.513 0.947 0.500 CB 1.617 89 residues pruned to eliminate duplicates Z: 18 35.962 2.421 0.902 0.762 1.000 0.588 CA 1.500 18 residues pruned to eliminate duplicates Z: 51 44.516 2.214 0.824 0.593 0.940 0.580 CA 1.518 51 residues pruned to eliminate duplicates Z: 45 50.891 2.334 0.869 0.661 0.977 0.705 CA 1.550 45 residues pruned to eliminate duplicates Z: 111 73.054 2.277 0.903 0.570 0.918 0.645 CB 1.637 111 residues pruned to eliminate duplicates Z: 19 28.517 2.292 0.864 0.707 0.889 0.833 CA 1.467 19 residues pruned to eliminate duplicates Z: 48 46.591 2.291 0.801 0.638 0.957 0.745 CA 1.512 47 residues pruned to eliminate duplicates Z: 26 29.985 2.040 0.792 0.804 0.920 0.640 CA 1.368 26 residues pruned to eliminate duplicates Z: 48 49.824 2.332 0.819 0.596 0.957 0.596 CA 1.633 48 residues pruned to eliminate duplicates Z: 20 32.958 2.273 0.923 0.690 0.947 0.474 CA 1.535 20 residues pruned to eliminate duplicates Z: 80 62.325 2.311 0.766 0.594 0.962 0.633 CB 1.632 73 residues pruned to eliminate duplicates Z: 22 42.645 2.327 0.822 0.934 1.000 0.619 CA 1.530 24 residues pruned to eliminate duplicates Z: 23 39.601 2.303 0.719 0.891 1.000 0.636 CA 1.533 23 residues pruned to eliminate duplicates Z: 44 46.847 2.361 0.929 0.654 0.884 0.605 CA 1.538 44 residues pruned to eliminate duplicates Z: 84 61.771 2.264 0.843 0.571 0.952 0.578 CA 1.594 80 residues pruned to eliminate duplicates Z: 22 43.481 2.323 0.930 0.940 0.952 0.619 CA 1.543 22 residues pruned to eliminate duplicates Z: 53 50.020 2.273 0.905 0.576 0.981 0.481 CB 1.518 53 residues pruned to eliminate duplicates Z: 81 57.305 2.255 0.757 0.589 0.950 0.550 CA 1.564 81 residues pruned to eliminate duplicates Z: 50 50.079 2.263 0.880 0.604 0.939 0.571 CB 1.622 50 residues pruned to eliminate duplicates Z: 50 53.360 2.293 0.948 0.604 0.959 0.388 CB 1.611 51 residues pruned to eliminate duplicates Z: 22 49.352 2.358 1.085 0.907 0.952 0.524 CA 1.635 22 residues pruned to eliminate duplicates Z: 50 56.865 2.331 0.883 0.644 0.980 0.490 CA 1.651 50 residues pruned to eliminate duplicates Z: 51 54.484 2.282 0.895 0.606 0.960 0.480 CB 1.679 49 residues pruned to eliminate duplicates Z: 23 46.517 2.333 1.053 0.886 0.955 0.318 CA 1.565 23 residues pruned to eliminate duplicates Z: 46 48.683 2.301 0.843 0.638 0.933 0.578 CA 1.612 46 residues pruned to eliminate duplicates Z: 80 62.785 2.245 0.863 0.563 0.962 0.570 CB 1.652 46 residues pruned to eliminate duplicates Z: 31 44.444 2.174 0.916 0.802 0.933 0.600 CA 1.602 31 residues pruned to eliminate duplicates Z: 59 47.405 2.208 0.872 0.552 0.931 0.621 CA 1.538 59 residues pruned to eliminate duplicates Z: 45 54.063 2.337 0.946 0.654 0.955 0.568 CA 1.627 45 residues pruned to eliminate duplicates Z: 81 58.648 2.269 0.874 0.575 0.887 0.625 CA 1.616 81 residues pruned to eliminate duplicates Z: 51 54.510 2.317 0.893 0.631 0.960 0.580 CB 1.619 51 residues pruned to eliminate duplicates Z: 52 53.442 2.288 0.894 0.628 0.941 0.490 CB 1.626 52 residues pruned to eliminate duplicates Z: 58 41.925 2.240 0.765 0.520 0.877 0.544 CB 1.570 58 residues pruned to eliminate duplicates Z: 52 54.862 2.320 0.984 0.621 0.922 0.588 CB 1.616 52 residues pruned to eliminate duplicates Z: 51 53.794 2.267 0.910 0.594 1.000 0.660 CB 1.607 51 residues pruned to eliminate duplicates Z: 29 18.563 2.152 0.559 0.365 0.786 0.571 CA 1.538 29 residues pruned to eliminate duplicates Z: 82 57.189 2.234 0.953 0.542 0.901 0.593 CA 1.552 82 residues pruned to eliminate duplicates Z: 52 50.458 2.282 0.850 0.613 0.941 0.412 CB 1.598 52 residues pruned to eliminate duplicates Z: 76 57.402 2.247 0.803 0.598 0.907 0.507 CA 1.643 76 residues pruned to eliminate duplicates Z: 73 59.955 2.275 0.810 0.613 0.944 0.472 CA 1.633 73 residues pruned to eliminate duplicates Z: 73 67.861 2.309 0.920 0.619 0.944 0.514 CB 1.706 73 residues pruned to eliminate duplicates Z: 50 43.625 2.238 0.846 0.519 0.857 0.469 CB 1.727 36 residues pruned to eliminate duplicates Z: 13 13.442 1.819 0.804 0.766 0.833 0.417 CB 1.121 13 residues pruned to eliminate duplicates Z: 34 25.953 2.139 0.638 0.621 0.727 0.515 CB 1.582 30 residues pruned to eliminate duplicates Z: 12 20.704 2.016 0.858 0.818 0.909 0.455 CB 1.391 12 residues pruned to eliminate duplicates Z: 74 54.521 2.256 0.913 0.596 0.836 0.342 CB 1.615 54 residues pruned to eliminate duplicates Z: 14 9.436 1.846 0.655 0.710 0.538 0.154 CB 1.314 14 residues pruned to eliminate duplicates Z: 81 53.273 2.223 0.847 0.466 0.900 0.562 CB 1.669 81 residues pruned to eliminate duplicates Z: 73 52.656 2.276 0.965 0.454 0.847 0.569 CB 1.716 73 residues pruned to eliminate duplicates Z: 13 16.340 1.767 0.627 0.841 0.917 0.833 CA 1.335 13 residues pruned to eliminate duplicates Z: 70 58.575 2.276 1.006 0.507 0.884 0.609 CB 1.735 70 residues pruned to eliminate duplicates Z: 31 37.985 2.252 0.990 0.563 0.867 0.600 CA 1.680 31 residues pruned to eliminate duplicates Z: 32 39.596 2.226 0.946 0.561 0.935 0.645 CA 1.653 32 residues pruned to eliminate duplicates Z: 125 78.854 2.285 0.894 0.561 0.944 0.605 CB 1.634 125 residues pruned to eliminate duplicates Z: 64 53.493 2.264 0.939 0.617 0.841 0.349 CB 1.635 64 residues pruned to eliminate duplicates Z: 31 38.523 2.250 0.921 0.573 0.933 0.667 CA 1.626 31 residues pruned to eliminate duplicates Z: 30 32.371 2.228 0.771 0.580 0.897 0.552 CA 1.574 30 residues pruned to eliminate duplicates Z: 26 25.820 2.225 0.889 0.413 0.840 0.480 CA 1.602 26 residues pruned to eliminate duplicates Z: 73 63.576 2.295 0.974 0.594 0.917 0.472 CA 1.648 73 residues pruned to eliminate duplicates Z: 38 33.099 2.109 0.781 0.508 0.865 0.514 CA 1.662 38 residues pruned to eliminate duplicates Z: 74 53.537 2.270 0.910 0.493 0.863 0.562 CB 1.687 74 residues pruned to eliminate duplicates Z: 126 77.003 2.270 0.918 0.531 0.912 0.592 CB 1.682 126 residues pruned to eliminate duplicates Z: 22 32.674 2.318 0.995 0.437 0.952 0.667 CB 1.727 22 residues pruned to eliminate duplicates Z: 32 40.211 2.211 0.864 0.582 0.968 0.806 CA 1.674 32 residues pruned to eliminate duplicates Z: 76 60.143 2.282 0.825 0.519 0.947 0.613 CB 1.729 76 residues pruned to eliminate duplicates Z: 38 29.480 2.102 0.770 0.473 0.811 0.459 CB 1.651 45 residues pruned to eliminate duplicates Z: 78 60.532 2.266 0.870 0.518 0.935 0.649 CB 1.710 78 residues pruned to eliminate duplicates Z: 6 6.540 1.603 1.294 0.429 0.800 0.200 CB 1.070 6 residues pruned to eliminate duplicates Z: 76 64.200 2.287 0.892 0.531 0.960 0.653 CB 1.731 76 residues pruned to eliminate duplicates Z: 30 41.489 2.271 0.888 0.634 0.931 0.793 CB 1.702 30 residues pruned to eliminate duplicates Z: 78 66.625 2.290 0.908 0.549 0.948 0.688 CA 1.747 78 residues pruned to eliminate duplicates Z: 59 50.568 2.265 0.762 0.552 0.931 0.534 CA 1.699 59 residues pruned to eliminate duplicates Z: 89 49.172 2.131 0.744 0.505 0.909 0.557 CB 1.543 89 residues pruned to eliminate duplicates Z: 69 56.558 2.260 0.952 0.493 0.926 0.559 CA 1.691 69 residues pruned to eliminate duplicates Z: 46 45.891 2.289 0.794 0.502 0.956 0.600 CA 1.740 46 residues pruned to eliminate duplicates Z: 6 5.817 1.937 0.899 0.253 0.800 0.600 CA 1.174 6 residues pruned to eliminate duplicates Z: 47 44.874 2.240 0.945 0.471 0.935 0.609 CB 1.673 47 residues pruned to eliminate duplicates Z: 47 48.998 2.288 0.941 0.484 0.935 0.609 CB 1.770 47 residues pruned to eliminate duplicates Z: 76 60.603 2.268 0.907 0.546 0.907 0.680 CA 1.707 76 residues pruned to eliminate duplicates Z: 91 54.810 2.252 0.749 0.459 0.900 0.533 CB 1.699 91 residues pruned to eliminate duplicates Z: 76 54.436 2.247 0.799 0.475 0.920 0.600 CA 1.733 76 residues pruned to eliminate duplicates Z: 77 55.841 2.245 0.818 0.503 0.921 0.618 CB 1.698 77 residues pruned to eliminate duplicates Z: 75 57.987 2.266 0.964 0.505 0.905 0.635 CB 1.664 75 residues pruned to eliminate duplicates Z: 48 49.208 2.292 0.990 0.470 0.936 0.617 CB 1.734 48 residues pruned to eliminate duplicates Z: 72 57.100 2.244 0.912 0.506 0.958 0.592 CB 1.639 72 residues pruned to eliminate duplicates Z: 65 53.789 2.281 0.978 0.460 0.906 0.625 CB 1.713 65 residues pruned to eliminate duplicates Z: 105 62.701 2.261 0.822 0.477 0.913 0.567 CB 1.673 105 residues pruned to eliminate duplicates Z: 103 66.017 2.272 0.903 0.465 0.951 0.549 CB 1.648 103 residues pruned to eliminate duplicates Z: 40 39.241 2.278 0.942 0.429 0.923 0.590 CB 1.657 40 residues pruned to eliminate duplicates Z: 49 34.776 2.157 0.817 0.420 0.896 0.521 CB 1.553 49 residues pruned to eliminate duplicates Z: 60 51.758 2.261 0.827 0.536 0.915 0.678 CA 1.719 60 residues pruned to eliminate duplicates Z: 50 40.613 2.234 0.911 0.437 0.898 0.592 CB 1.616 50 residues pruned to eliminate duplicates Z: 67 56.368 2.284 1.001 0.486 0.909 0.636 CB 1.693 67 residues pruned to eliminate duplicates Z: 46 46.596 2.306 0.907 0.504 0.911 0.667 CB 1.727 46 residues pruned to eliminate duplicates Z: 31 31.266 2.173 0.838 0.473 0.867 0.700 CB 1.696 31 residues pruned to eliminate duplicates Z: 46 48.878 2.300 0.986 0.482 0.933 0.689 CB 1.740 46 residues pruned to eliminate duplicates Z: 48 49.920 2.275 0.910 0.499 0.957 0.638 CB 1.752 48 residues pruned to eliminate duplicates Z: 118 76.554 2.287 0.874 0.572 0.897 0.598 CA 1.717 118 residues pruned to eliminate duplicates Z: 80 55.057 2.239 0.890 0.491 0.911 0.570 CB 1.621 80 residues pruned to eliminate duplicates Z: 46 50.519 2.311 0.992 0.489 0.956 0.711 CB 1.730 46 residues pruned to eliminate duplicates Z: 78 60.898 2.260 0.956 0.497 0.922 0.701 CB 1.707 78 residues pruned to eliminate duplicates Z: 78 53.981 2.243 0.807 0.488 0.922 0.688 CA 1.666 78 residues pruned to eliminate duplicates Z: 48 49.119 2.261 1.010 0.512 0.957 0.702 CB 1.626 48 residues pruned to eliminate duplicates Z: 21 24.069 2.189 0.909 0.430 0.850 0.600 CB 1.630 21 residues pruned to eliminate duplicates Z: 16 26.378 2.174 1.115 0.484 0.867 0.600 CA 1.736 16 residues pruned to eliminate duplicates Z: 23 21.741 2.174 0.786 0.368 0.818 0.636 CA 1.681 23 residues pruned to eliminate duplicates Z: 77 53.920 2.223 0.774 0.491 0.934 0.579 CA 1.693 77 residues pruned to eliminate duplicates Z: 77 63.298 2.285 0.961 0.544 0.908 0.711 CB 1.709 77 residues pruned to eliminate duplicates Z: 78 65.477 2.249 0.971 0.538 0.948 0.597 CB 1.711 78 residues pruned to eliminate duplicates Z: 17 28.485 2.252 1.125 0.467 0.875 0.688 CA 1.760 17 residues pruned to eliminate duplicates Z: 15 24.498 2.198 0.961 0.492 0.929 0.643 CA 1.649 15 residues pruned to eliminate duplicates Z: 79 59.750 2.237 0.891 0.513 0.936 0.615 CB 1.687 79 residues pruned to eliminate duplicates Z: 49 46.375 2.243 0.994 0.486 0.917 0.688 CB 1.657 49 residues pruned to eliminate duplicates Z: 84 57.775 2.182 0.897 0.502 0.928 0.627 CB 1.647 84 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 77 B: 48 C: 81 D: 46 CC for partial structure against native data = 41.17 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.824, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.839, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.855, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.865, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.868, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.867, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1833 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 362 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 69 50.408 2.233 0.790 0.499 0.941 0.618 CB 1.626 B: 22 36.737 2.284 0.645 0.916 1.000 0.905 CA 1.507 C: 23 44.379 2.299 0.861 0.907 0.955 0.773 CA 1.646 22 residues pruned to eliminate duplicates D: 9 23.943 2.317 0.503 0.854 1.000 0.500 CA 1.795 12 residues pruned to eliminate duplicates E: 19 24.909 2.298 0.828 0.480 0.944 0.667 CB 1.509 F: 10 15.646 1.944 0.630 0.867 0.889 0.778 CA 1.355 9 residues pruned to eliminate duplicates G: 24 29.998 2.150 0.536 0.883 0.957 0.826 CA 1.432 24 residues pruned to eliminate duplicates H: 23 38.538 2.282 0.784 0.911 0.955 0.909 CA 1.499 23 residues pruned to eliminate duplicates I: 17 22.905 2.092 0.882 0.523 0.875 0.625 CA 1.626 J: 34 26.252 2.145 0.743 0.407 0.818 0.485 CB 1.647 K: 23 41.564 2.301 0.840 0.905 0.955 0.591 CA 1.561 L: 21 40.452 2.422 0.724 0.942 0.950 0.800 CA 1.582 22 residues pruned to eliminate duplicates M: 16 27.040 2.240 0.678 0.883 0.933 0.800 CA 1.440 16 residues pruned to eliminate duplicates N: 15 23.772 2.373 0.673 0.509 0.929 0.786 CA 1.708 19 residues pruned to eliminate duplicates O: 22 34.357 2.254 0.497 0.943 1.000 0.810 CA 1.540 22 residues pruned to eliminate duplicates P: 23 41.052 2.276 0.923 0.893 0.909 0.591 CA 1.580 23 residues pruned to eliminate duplicates Q: 13 19.191 1.988 0.594 0.752 0.917 0.583 CB 1.523 13 residues pruned to eliminate duplicates R: 61 50.077 2.242 0.819 0.572 0.950 0.650 CB 1.557 34 residues pruned to eliminate duplicates S: 20 35.810 2.415 0.590 0.944 1.000 0.789 CA 1.482 20 residues pruned to eliminate duplicates T: 22 32.388 2.294 0.527 0.915 0.952 0.762 CA 1.497 22 residues pruned to eliminate duplicates U: 12 17.985 1.977 0.405 0.874 1.000 0.818 CB 1.421 10 residues pruned to eliminate duplicates V: 64 53.117 2.252 0.716 0.633 0.968 0.556 CB 1.579 40 residues pruned to eliminate duplicates W: 23 37.181 2.248 0.609 0.925 0.955 0.909 CA 1.612 23 residues pruned to eliminate duplicates X: 22 43.913 2.388 0.780 0.935 1.000 0.714 CA 1.571 23 residues pruned to eliminate duplicates Y: 21 37.655 2.402 0.654 0.932 0.900 0.650 CA 1.644 21 residues pruned to eliminate duplicates Z: 10 16.760 2.146 1.108 0.715 0.778 0.778 CA 1.307 10 residues pruned to eliminate duplicates Z: 83 63.860 2.275 0.847 0.600 0.939 0.634 CB 1.625 81 residues pruned to eliminate duplicates Z: 10 22.193 2.231 0.499 0.879 1.000 0.556 CA 1.605 10 residues pruned to eliminate duplicates Z: 15 33.151 2.376 0.658 0.934 1.000 0.929 CA 1.568 15 residues pruned to eliminate duplicates Z: 83 61.911 2.289 0.819 0.602 0.915 0.622 CB 1.629 83 residues pruned to eliminate duplicates Z: 24 39.273 2.248 0.903 0.891 0.913 0.478 CA 1.507 23 residues pruned to eliminate duplicates Z: 23 46.373 2.270 0.941 0.911 0.955 0.636 CA 1.666 23 residues pruned to eliminate duplicates Z: 114 74.734 2.264 0.901 0.565 0.938 0.575 CB 1.635 114 residues pruned to eliminate duplicates Z: 23 50.897 2.259 1.223 0.893 0.955 0.682 CA 1.625 23 residues pruned to eliminate duplicates Z: 14 29.493 2.347 0.778 0.924 0.846 0.692 CA 1.626 15 residues pruned to eliminate duplicates Z: 16 38.763 2.309 1.027 0.915 0.933 0.667 CA 1.620 16 residues pruned to eliminate duplicates Z: 31 33.847 2.199 0.806 0.473 0.900 0.633 CB 1.777 31 residues pruned to eliminate duplicates Z: 9 26.862 2.230 0.658 0.919 1.000 0.875 CA 1.810 9 residues pruned to eliminate duplicates Z: 10 26.845 2.163 0.984 0.865 0.889 0.444 CA 1.718 10 residues pruned to eliminate duplicates Z: 22 39.134 2.320 0.721 0.935 1.000 0.857 CA 1.490 22 residues pruned to eliminate duplicates Z: 10 19.077 2.102 0.507 0.872 1.000 0.778 CA 1.463 10 residues pruned to eliminate duplicates Z: 30 34.462 2.160 1.111 0.459 0.862 0.690 CB 1.698 30 residues pruned to eliminate duplicates Z: 48 38.574 2.181 0.900 0.419 0.915 0.532 CA 1.615 29 residues pruned to eliminate duplicates Z: 50 47.710 2.362 0.767 0.634 0.878 0.469 CA 1.641 50 residues pruned to eliminate duplicates Z: 67 51.979 2.266 0.837 0.487 0.939 0.667 CB 1.658 67 residues pruned to eliminate duplicates Z: 23 53.419 2.321 1.183 0.944 1.000 0.682 CA 1.557 23 residues pruned to eliminate duplicates Z: 10 20.936 2.234 0.685 0.601 1.000 0.556 CB 1.683 10 residues pruned to eliminate duplicates Z: 77 65.638 2.293 0.894 0.572 0.961 0.763 CB 1.684 78 residues pruned to eliminate duplicates Z: 130 80.493 2.274 0.852 0.536 0.961 0.550 CB 1.690 126 residues pruned to eliminate duplicates Z: 19 40.744 2.331 1.104 0.927 0.833 0.444 CB 1.646 19 residues pruned to eliminate duplicates Z: 47 43.947 2.268 0.823 0.479 0.935 0.652 CA 1.712 47 residues pruned to eliminate duplicates Z: 22 40.935 2.332 0.731 0.927 0.952 0.714 CA 1.628 22 residues pruned to eliminate duplicates Z: 11 18.894 1.913 0.580 0.852 1.000 0.600 CB 1.462 11 residues pruned to eliminate duplicates Z: 128 70.553 2.262 0.757 0.556 0.937 0.614 CB 1.591 128 residues pruned to eliminate duplicates Z: 67 50.322 2.252 0.784 0.481 0.939 0.636 CB 1.673 67 residues pruned to eliminate duplicates Z: 46 46.598 2.303 0.819 0.521 0.956 0.756 CB 1.700 46 residues pruned to eliminate duplicates Z: 23 39.678 2.330 0.886 0.927 0.909 0.727 CA 1.484 23 residues pruned to eliminate duplicates Z: 22 38.741 2.290 0.655 0.941 1.000 0.810 CA 1.548 22 residues pruned to eliminate duplicates Z: 10 13.563 2.059 0.462 0.769 0.889 0.667 CA 1.332 10 residues pruned to eliminate duplicates Z: 30 33.016 2.279 0.838 0.451 0.897 0.586 CB 1.718 30 residues pruned to eliminate duplicates Z: 32 31.110 2.191 0.925 0.424 0.871 0.548 CB 1.647 32 residues pruned to eliminate duplicates Z: 59 48.173 2.230 0.901 0.524 0.948 0.552 CB 1.536 59 residues pruned to eliminate duplicates Z: 15 22.244 1.979 1.170 0.566 0.929 0.643 CA 1.399 15 residues pruned to eliminate duplicates Z: 24 46.573 2.208 0.980 0.901 0.957 0.348 CA 1.657 24 residues pruned to eliminate duplicates Z: 21 52.756 2.343 1.184 0.938 0.950 0.200 CB 1.687 21 residues pruned to eliminate duplicates Z: 23 34.296 2.267 0.603 0.921 1.000 0.864 CA 1.416 23 residues pruned to eliminate duplicates Z: 45 38.643 2.253 0.725 0.490 0.955 0.591 CB 1.586 45 residues pruned to eliminate duplicates Z: 9 13.806 1.733 0.500 0.912 1.000 0.750 CA 1.329 9 residues pruned to eliminate duplicates Z: 67 52.821 2.260 0.841 0.469 0.955 0.636 CB 1.688 67 residues pruned to eliminate duplicates Z: 23 32.376 2.302 0.478 0.907 1.000 0.955 CA 1.442 23 residues pruned to eliminate duplicates Z: 12 16.770 2.093 0.419 0.823 0.909 0.818 CA 1.416 12 residues pruned to eliminate duplicates Z: 48 52.297 2.268 0.866 0.638 0.936 0.468 CA 1.693 48 residues pruned to eliminate duplicates Z: 10 20.957 2.025 0.646 0.889 1.000 0.333 CB 1.508 10 residues pruned to eliminate duplicates Z: 32 34.001 2.218 0.801 0.582 0.935 0.774 CB 1.511 32 residues pruned to eliminate duplicates Z: 33 39.354 2.224 0.938 0.575 0.938 0.688 CB 1.601 33 residues pruned to eliminate duplicates Z: 51 44.136 2.210 0.806 0.500 0.940 0.640 CB 1.663 51 residues pruned to eliminate duplicates Z: 12 9.410 1.789 0.764 0.416 0.818 0.545 CB 1.199 Z: 127 80.992 2.280 0.901 0.551 0.968 0.595 CB 1.636 127 residues pruned to eliminate duplicates Z: 94 67.490 2.256 0.834 0.597 0.946 0.538 CB 1.629 94 residues pruned to eliminate duplicates Z: 21 32.676 2.233 0.603 0.947 1.000 0.850 CA 1.411 21 residues pruned to eliminate duplicates Z: 96 68.411 2.227 0.951 0.599 0.979 0.495 CB 1.502 96 residues pruned to eliminate duplicates Z: 21 47.375 2.377 0.805 0.941 0.950 0.700 CA 1.804 21 residues pruned to eliminate duplicates Z: 12 23.404 2.093 0.725 0.867 1.000 0.636 CA 1.430 12 residues pruned to eliminate duplicates Z: 24 48.293 2.194 1.220 0.882 0.957 0.348 CA 1.564 24 residues pruned to eliminate duplicates Z: 7 8.596 1.937 0.556 0.535 0.833 0.500 CA 1.351 7 residues pruned to eliminate duplicates Z: 9 4.058 1.770 0.254 0.473 0.625 0.375 CB 1.063 9 residues pruned to eliminate duplicates Z: 24 45.426 2.181 1.133 0.891 0.913 0.522 CA 1.603 24 residues pruned to eliminate duplicates Z: 76 60.029 2.299 0.883 0.562 0.893 0.707 CB 1.688 76 residues pruned to eliminate duplicates Z: 24 24.362 2.134 0.598 0.632 0.826 0.565 CA 1.594 24 residues pruned to eliminate duplicates Z: 12 23.250 1.913 0.857 0.927 1.000 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 22 41.666 2.330 0.799 0.929 0.952 0.857 CA 1.594 22 residues pruned to eliminate duplicates Z: 28 30.980 2.321 0.621 0.486 0.963 0.593 CB 1.669 28 residues pruned to eliminate duplicates Z: 60 45.330 2.259 0.816 0.486 0.915 0.627 CB 1.595 60 residues pruned to eliminate duplicates Z: 22 49.807 2.311 1.160 0.933 0.952 0.667 CA 1.596 22 residues pruned to eliminate duplicates Z: 13 23.752 2.121 0.977 0.659 1.000 0.750 CA 1.411 13 residues pruned to eliminate duplicates Z: 13 5.692 1.896 0.788 0.201 0.583 0.583 CB 1.186 Z: 29 29.973 2.098 0.644 0.564 1.000 0.714 CB 1.542 29 residues pruned to eliminate duplicates Z: 9 10.838 2.010 0.145 0.708 0.875 0.500 CB 1.576 Z: 39 44.479 2.304 0.882 0.512 0.947 0.737 CB 1.735 39 residues pruned to eliminate duplicates Z: 9 11.548 2.046 1.052 0.546 0.875 0.625 CB 1.062 Z: 53 47.461 2.247 0.920 0.599 0.865 0.519 CB 1.605 53 residues pruned to eliminate duplicates Z: 9 18.021 2.077 0.623 0.862 1.000 0.500 CB 1.388 9 residues pruned to eliminate duplicates Z: 48 41.116 2.226 0.855 0.435 0.936 0.617 CA 1.660 48 residues pruned to eliminate duplicates Z: 68 59.961 2.314 0.993 0.467 0.940 0.612 CB 1.746 68 residues pruned to eliminate duplicates Z: 10 14.318 1.975 0.435 0.895 1.000 0.778 CA 1.207 10 residues pruned to eliminate duplicates Z: 21 32.530 2.265 0.608 0.875 0.950 0.850 CA 1.529 21 residues pruned to eliminate duplicates Z: 95 61.280 2.211 0.816 0.509 0.968 0.585 CB 1.612 95 residues pruned to eliminate duplicates Z: 9 8.021 1.962 -0.054 0.677 1.000 0.875 CB 1.298 Z: 51 43.856 2.242 0.825 0.589 0.860 0.420 CB 1.620 51 residues pruned to eliminate duplicates Z: 70 56.348 2.239 0.841 0.530 0.942 0.536 CB 1.697 70 residues pruned to eliminate duplicates Z: 18 11.208 1.980 0.735 0.674 0.647 0.412 CB 1.041 18 residues pruned to eliminate duplicates Z: 14 20.151 1.860 0.853 0.863 1.000 0.538 CB 1.190 14 residues pruned to eliminate duplicates Z: 13 22.941 1.970 0.971 0.761 0.917 0.667 CB 1.475 13 residues pruned to eliminate duplicates Z: 12 14.114 1.868 0.494 0.673 1.000 0.545 CA 1.300 12 residues pruned to eliminate duplicates Z: 19 18.289 2.154 0.560 0.605 0.944 0.778 CA 1.229 19 residues pruned to eliminate duplicates Z: 14 11.628 1.965 0.613 0.365 0.846 0.462 CB 1.389 14 residues pruned to eliminate duplicates Z: 10 18.331 2.029 0.687 0.882 0.889 0.556 CA 1.453 10 residues pruned to eliminate duplicates Z: 50 39.596 2.210 0.790 0.514 0.918 0.551 CB 1.536 50 residues pruned to eliminate duplicates Z: 18 22.552 2.041 0.722 0.728 0.824 0.647 CB 1.539 18 residues pruned to eliminate duplicates Z: 9 18.923 2.272 0.294 0.878 1.000 0.500 CA 1.652 9 residues pruned to eliminate duplicates Z: 13 16.052 1.931 0.563 0.776 0.917 0.667 CB 1.313 13 residues pruned to eliminate duplicates Z: 16 19.540 2.248 0.331 0.893 0.867 0.733 CA 1.397 16 residues pruned to eliminate duplicates Z: 106 72.902 2.298 0.841 0.591 0.943 0.562 CB 1.635 106 residues pruned to eliminate duplicates Z: 16 24.680 2.191 0.761 0.495 1.000 0.867 CA 1.661 16 residues pruned to eliminate duplicates Z: 11 10.119 1.919 0.018 0.590 0.900 0.500 N 1.668 Z: 21 12.032 1.938 0.516 0.337 0.900 0.500 CB 1.215 21 residues pruned to eliminate duplicates Z: 58 53.612 2.234 0.858 0.603 0.947 0.667 CB 1.637 58 residues pruned to eliminate duplicates Z: 14 20.110 2.066 0.852 0.431 0.846 0.462 CA 1.850 14 residues pruned to eliminate duplicates Z: 23 40.272 2.265 0.911 0.891 0.909 0.591 CA 1.569 23 residues pruned to eliminate duplicates Z: 21 25.772 2.283 0.897 0.466 0.850 0.600 CB 1.621 21 residues pruned to eliminate duplicates Z: 34 35.748 2.262 0.738 0.469 0.939 0.636 CA 1.738 34 residues pruned to eliminate duplicates Z: 77 60.054 2.258 0.937 0.564 0.934 0.539 CB 1.585 77 residues pruned to eliminate duplicates Z: 15 22.230 2.242 0.784 0.456 0.857 0.643 CB 1.813 15 residues pruned to eliminate duplicates Z: 76 55.479 2.250 0.827 0.518 0.933 0.627 CB 1.641 76 residues pruned to eliminate duplicates Z: 83 66.626 2.266 0.964 0.610 0.939 0.549 CB 1.586 83 residues pruned to eliminate duplicates Z: 6 10.484 1.593 0.661 0.868 1.000 0.800 CA 1.295 6 residues pruned to eliminate duplicates Z: 82 60.468 2.284 0.799 0.600 0.926 0.691 CB 1.606 82 residues pruned to eliminate duplicates Z: 58 50.433 2.253 0.778 0.537 0.965 0.632 CB 1.667 58 residues pruned to eliminate duplicates Z: 32 33.562 2.133 0.898 0.605 0.935 0.710 CB 1.440 32 residues pruned to eliminate duplicates Z: 17 18.649 2.094 0.657 0.414 0.875 0.562 CB 1.680 15 residues pruned to eliminate duplicates Z: 6 13.250 2.329 0.457 0.569 1.000 0.600 CA 1.634 9 residues pruned to eliminate duplicates Z: 125 80.736 2.314 0.928 0.559 0.911 0.556 CB 1.684 125 residues pruned to eliminate duplicates Z: 64 47.007 2.219 0.727 0.540 0.984 0.587 CB 1.511 64 residues pruned to eliminate duplicates Z: 31 21.774 2.156 0.559 0.392 0.800 0.567 CA 1.657 31 residues pruned to eliminate duplicates Z: 11 5.067 1.872 -0.067 0.512 0.900 0.500 CB 1.007 7 residues pruned to eliminate duplicates Z: 17 25.120 2.104 0.969 0.495 0.938 0.750 CA 1.625 17 residues pruned to eliminate duplicates Z: 6 12.423 2.156 0.731 0.869 0.800 0.800 CB 1.360 6 residues pruned to eliminate duplicates Z: 13 22.107 2.033 0.807 0.671 0.917 0.667 CB 1.618 13 residues pruned to eliminate duplicates Z: 12 18.773 2.095 0.622 0.849 1.000 0.727 CB 1.235 12 residues pruned to eliminate duplicates Z: 10 10.727 1.629 0.919 0.470 0.889 0.556 CA 1.327 10 residues pruned to eliminate duplicates Z: 26 33.422 2.220 0.892 0.528 0.960 0.680 CA 1.613 26 residues pruned to eliminate duplicates Z: 17 11.304 1.812 0.802 0.550 0.875 0.438 N 0.942 Z: 13 7.261 1.651 0.612 0.330 0.833 0.250 CB 1.139 13 residues pruned to eliminate duplicates Z: 16 21.281 2.209 0.590 0.420 0.933 0.667 CB 1.821 16 residues pruned to eliminate duplicates Z: 12 22.408 1.929 0.762 0.843 1.000 0.727 CB 1.480 12 residues pruned to eliminate duplicates Z: 8 9.393 2.061 -0.168 0.779 0.857 0.857 N 1.889 Z: 44 43.407 2.235 0.947 0.448 0.930 0.674 CB 1.724 44 residues pruned to eliminate duplicates Z: 22 38.010 2.338 0.816 0.898 0.905 0.524 CA 1.545 22 residues pruned to eliminate duplicates Z: 13 16.030 1.928 0.626 0.757 0.833 0.750 CB 1.409 13 residues pruned to eliminate duplicates Z: 34 34.250 2.150 0.879 0.566 0.939 0.636 CB 1.474 34 residues pruned to eliminate duplicates Z: 13 16.886 1.762 0.795 0.820 0.917 0.417 CB 1.273 13 residues pruned to eliminate duplicates Z: 79 60.305 2.263 1.056 0.570 0.872 0.462 CB 1.573 79 residues pruned to eliminate duplicates Z: 6 3.578 1.857 -0.231 0.547 1.000 1.000 CB 1.071 Z: 22 32.726 2.277 0.509 0.914 0.952 0.667 CA 1.543 22 residues pruned to eliminate duplicates Z: 11 15.112 2.048 0.190 0.883 1.000 1.000 CB 1.417 11 residues pruned to eliminate duplicates Z: 14 15.678 1.804 0.932 0.817 0.846 0.308 CB 1.119 14 residues pruned to eliminate duplicates Z: 83 70.593 2.271 0.938 0.590 0.976 0.500 CB 1.666 83 residues pruned to eliminate duplicates Z: 13 17.554 1.933 0.795 0.884 0.917 0.833 CB 1.150 13 residues pruned to eliminate duplicates Z: 24 26.930 2.158 1.028 0.474 0.913 0.522 CB 1.444 24 residues pruned to eliminate duplicates Z: 38 40.243 2.291 0.924 0.525 0.865 0.541 CB 1.694 38 residues pruned to eliminate duplicates Z: 29 45.486 2.298 1.088 0.719 0.929 0.500 CA 1.583 29 residues pruned to eliminate duplicates 6 1.094 1.732 -0.038 0.529 0.800 0.600 CB 0.357 ? Z: 14 19.395 1.912 0.941 0.550 0.923 0.538 CB 1.495 12 residues pruned to eliminate duplicates Z: 6 6.482 2.000 0.069 0.637 1.000 0.600 CB 1.193 Z: 49 53.775 2.254 0.961 0.515 0.979 0.688 CA 1.766 50 residues pruned to eliminate duplicates Z: 6 5.080 1.788 0.148 0.660 0.800 0.800 CB 1.192 Z: 13 20.975 1.884 0.795 0.807 0.917 0.500 CA 1.494 13 residues pruned to eliminate duplicates Z: 9 5.210 1.787 0.071 0.691 1.000 0.750 CB 0.808 6 residues pruned to eliminate duplicates Z: 13 12.239 1.917 0.607 0.399 0.833 0.583 CA 1.530 13 residues pruned to eliminate duplicates Z: 11 21.061 2.074 0.861 0.930 1.000 0.900 CB 1.206 11 residues pruned to eliminate duplicates Z: 12 22.810 2.166 0.736 0.889 0.909 0.545 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 11.239 1.855 0.122 0.828 1.000 0.833 CB 1.174 13 residues pruned to eliminate duplicates Z: 40 45.321 2.239 0.863 0.652 0.923 0.564 CB 1.635 40 residues pruned to eliminate duplicates Z: 11 15.529 2.074 1.246 0.395 0.800 0.300 CB 1.472 11 residues pruned to eliminate duplicates Z: 28 17.944 2.019 0.231 0.653 0.963 0.667 CB 1.251 28 residues pruned to eliminate duplicates Z: 12 6.336 1.763 0.396 0.433 0.909 0.455 CA 0.915 10 residues pruned to eliminate duplicates Z: 11 11.220 1.844 0.322 0.741 1.000 0.700 CB 1.173 11 residues pruned to eliminate duplicates Z: 36 50.574 2.313 0.850 0.755 0.943 0.486 CA 1.689 38 residues pruned to eliminate duplicates Z: 30 36.476 2.259 0.877 0.610 0.897 0.655 CB 1.605 30 residues pruned to eliminate duplicates Z: 6 3.720 1.594 0.954 0.284 0.600 0.400 CB 1.136 Z: 9 12.853 1.959 1.090 0.672 0.750 0.500 CB 1.262 Z: 14 13.305 1.889 0.156 0.791 1.000 0.538 CA 1.308 14 residues pruned to eliminate duplicates Z: 10 12.118 2.027 0.078 0.633 1.000 0.667 C 1.632 11 residues pruned to eliminate duplicates Z: 9 6.344 1.952 -0.031 0.718 1.000 1.000 CB 0.974 6 residues pruned to eliminate duplicates Z: 37 50.522 2.371 0.881 0.740 0.944 0.583 CA 1.613 37 residues pruned to eliminate duplicates Z: 14 21.467 1.913 0.735 0.796 1.000 0.692 CA 1.384 14 residues pruned to eliminate duplicates Z: 65 52.646 2.234 0.741 0.620 0.922 0.516 CA 1.639 65 residues pruned to eliminate duplicates Z: 9 12.558 2.116 0.159 0.836 1.000 0.875 CA 1.355 9 residues pruned to eliminate duplicates Z: 9 16.735 2.183 0.227 0.844 1.000 0.625 CA 1.644 9 residues pruned to eliminate duplicates Z: 57 46.708 2.247 0.802 0.534 0.911 0.643 CB 1.637 57 residues pruned to eliminate duplicates Z: 6 6.022 1.771 0.626 0.461 0.800 0.400 N 1.216 Z: 10 7.474 1.988 0.200 0.570 0.778 0.667 CB 1.255 9 residues pruned to eliminate duplicates Z: 11 8.743 1.927 0.087 0.464 0.900 0.500 N 1.521 9 residues pruned to eliminate duplicates Z: 22 36.006 2.348 0.678 0.905 0.952 0.619 CA 1.491 22 residues pruned to eliminate duplicates Z: 55 57.021 2.318 1.008 0.541 0.926 0.722 CB 1.730 55 residues pruned to eliminate duplicates Z: 26 19.266 2.027 0.595 0.325 0.880 0.560 CB 1.642 26 residues pruned to eliminate duplicates Z: 8 11.929 2.105 -0.095 0.770 1.000 0.857 C 1.864 8 residues pruned to eliminate duplicates Z: 51 42.133 2.193 0.785 0.475 0.940 0.600 CB 1.661 51 residues pruned to eliminate duplicates Z: 50 47.470 2.283 0.856 0.598 0.939 0.653 CA 1.553 50 residues pruned to eliminate duplicates Z: 8 4.886 1.697 0.231 0.474 0.857 0.429 C 1.059 Z: 24 12.822 1.858 0.390 0.349 0.870 0.478 CB 1.401 34 residues pruned to eliminate duplicates Z: 50 42.162 2.234 0.639 0.570 0.980 0.592 CB 1.570 50 residues pruned to eliminate duplicates Z: 32 33.881 2.233 0.853 0.573 0.935 0.677 CB 1.465 32 residues pruned to eliminate duplicates Z: 6 2.195 1.518 0.645 0.295 0.600 0.400 CA 0.823 Z: 21 46.735 2.405 1.005 0.943 0.950 0.350 CA 1.581 21 residues pruned to eliminate duplicates Z: 6 8.369 1.988 -0.025 0.848 1.000 0.800 CB 1.433 10 residues pruned to eliminate duplicates Z: 43 30.085 2.092 0.750 0.422 0.881 0.548 CB 1.562 43 residues pruned to eliminate duplicates Z: 6 5.496 1.815 0.101 0.646 1.000 0.600 N 1.073 Z: 28 37.614 2.214 0.804 0.581 0.963 0.778 CA 1.741 28 residues pruned to eliminate duplicates Z: 22 22.571 2.204 0.214 0.895 0.952 0.667 CA 1.385 22 residues pruned to eliminate duplicates Z: 15 16.961 2.048 0.518 0.570 0.857 0.643 CB 1.590 15 residues pruned to eliminate duplicates Z: 6 4.758 1.524 0.394 0.796 0.800 0.600 CA 0.967 Z: 9 15.003 2.036 1.415 0.549 0.750 0.625 CA 1.371 9 residues pruned to eliminate duplicates Z: 9 5.044 1.654 0.257 0.371 0.750 0.500 CB 1.313 Z: 37 48.417 2.381 0.775 0.742 0.972 0.528 CA 1.581 37 residues pruned to eliminate duplicates Z: 17 23.854 2.203 0.650 0.814 0.938 0.688 CA 1.332 17 residues pruned to eliminate duplicates Z: 12 6.863 1.659 0.488 0.482 0.727 0.545 N 1.173 Z: 81 57.600 2.236 0.850 0.557 0.900 0.575 CB 1.637 39 residues pruned to eliminate duplicates Z: 15 27.435 2.261 0.909 0.586 0.929 0.714 CA 1.684 15 residues pruned to eliminate duplicates Z: 8 6.226 1.944 -0.169 0.745 1.000 1.000 CB 1.170 5 residues pruned to eliminate duplicates Z: 21 42.275 2.337 0.999 0.910 0.900 0.450 CA 1.595 21 residues pruned to eliminate duplicates Z: 6 5.658 1.878 0.083 0.505 1.000 0.400 CB 1.238 4 residues pruned to eliminate duplicates Z: 98 61.162 2.235 0.712 0.566 0.938 0.619 CB 1.622 104 residues pruned to eliminate duplicates Z: 78 55.408 2.240 0.825 0.511 0.948 0.649 CB 1.611 78 residues pruned to eliminate duplicates Z: 12 23.432 1.993 1.217 0.902 0.909 0.818 CB 1.254 12 residues pruned to eliminate duplicates Z: 51 50.289 2.336 0.788 0.643 0.960 0.700 CA 1.551 51 residues pruned to eliminate duplicates Z: 6 5.188 1.570 -0.076 0.618 1.000 0.400 CB 1.430 Z: 6 5.579 1.832 -0.062 0.779 1.000 1.000 CB 1.136 6 residues pruned to eliminate duplicates Z: 35 30.556 2.127 0.756 0.566 0.941 0.676 CB 1.398 35 residues pruned to eliminate duplicates Z: 6 2.944 1.506 0.064 0.579 0.800 0.800 C 0.952 Z: 17 25.014 2.161 0.702 0.492 0.938 0.625 CA 1.829 17 residues pruned to eliminate duplicates Z: 9 4.133 1.778 0.121 0.586 0.750 0.625 CB 0.899 10 residues pruned to eliminate duplicates Z: 6 7.984 1.813 0.366 0.886 1.000 1.000 CB 1.041 Z: 13 10.498 1.879 0.625 0.493 0.833 0.500 CB 1.199 13 residues pruned to eliminate duplicates Z: 8 3.088 1.712 -0.166 0.725 1.000 0.714 CB 0.667 8 residues pruned to eliminate duplicates Z: 8 3.966 1.557 0.090 0.492 0.714 0.714 N 1.247 Z: 102 63.546 2.270 0.772 0.494 0.931 0.653 CB 1.699 88 residues pruned to eliminate duplicates Z: 12 14.806 1.982 0.948 0.743 0.727 0.182 CB 1.280 12 residues pruned to eliminate duplicates Z: 12 21.015 1.930 0.526 0.900 1.000 0.818 CB 1.537 12 residues pruned to eliminate duplicates Z: 8 12.777 1.924 0.852 0.530 0.857 0.571 N 1.535 6 residues pruned to eliminate duplicates Z: 10 23.238 2.244 1.311 0.640 0.889 0.778 CB 1.474 10 residues pruned to eliminate duplicates Z: 11 3.054 1.342 0.375 0.342 0.600 0.300 CA 1.036 Z: 77 59.050 2.241 0.932 0.524 0.934 0.592 CB 1.635 77 residues pruned to eliminate duplicates Z: 6 3.926 1.670 0.443 0.439 0.600 0.400 N 1.294 6 residues pruned to eliminate duplicates Z: 13 20.305 1.860 1.051 0.927 1.000 0.750 CB 1.077 13 residues pruned to eliminate duplicates Z: 7 3.854 1.643 0.836 0.284 0.667 0.500 C 0.998 Z: 8 6.069 1.605 0.590 0.405 0.714 0.571 N 1.390 Z: 15 26.684 2.291 0.718 0.592 0.929 0.786 CA 1.787 16 residues pruned to eliminate duplicates Z: 10 4.750 1.798 -0.035 0.518 1.000 0.444 CB 0.897 Z: 39 34.384 2.166 0.861 0.460 0.947 0.605 CB 1.521 39 residues pruned to eliminate duplicates Z: 6 2.495 1.693 0.111 0.461 0.800 0.600 CB 0.771 6 residues pruned to eliminate duplicates Z: 16 21.007 2.095 0.673 0.537 0.933 0.667 CB 1.598 16 residues pruned to eliminate duplicates Z: 13 12.175 1.975 0.460 0.414 0.833 0.750 CB 1.600 13 residues pruned to eliminate duplicates Z: 13 21.944 1.899 0.962 0.918 1.000 0.833 CB 1.199 13 residues pruned to eliminate duplicates Z: 9 14.222 1.939 0.073 0.868 1.000 1.000 CB 1.767 Z: 7 10.800 1.946 1.181 0.817 1.000 1.000 CB 0.789 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 80 60.256 2.271 0.873 0.544 0.949 0.570 CB 1.607 80 residues pruned to eliminate duplicates Z: 50 56.546 2.328 0.890 0.621 0.959 0.510 CA 1.708 50 residues pruned to eliminate duplicates Z: 9 17.950 2.256 0.355 0.854 1.000 0.500 CA 1.533 9 residues pruned to eliminate duplicates Z: 60 57.888 2.273 0.841 0.627 0.949 0.424 CB 1.684 60 residues pruned to eliminate duplicates Z: 51 54.185 2.315 0.762 0.619 0.980 0.560 CB 1.713 51 residues pruned to eliminate duplicates Z: 105 78.458 2.304 0.881 0.601 0.971 0.567 CB 1.660 105 residues pruned to eliminate duplicates Z: 78 66.853 2.292 0.926 0.574 0.935 0.610 CB 1.719 63 residues pruned to eliminate duplicates Z: 11 26.423 2.212 0.779 0.657 1.000 0.600 CA 1.835 11 residues pruned to eliminate duplicates Z: 57 53.560 2.315 0.763 0.601 0.946 0.571 CB 1.683 57 residues pruned to eliminate duplicates Z: 36 28.970 2.125 0.638 0.482 0.914 0.629 CB 1.566 36 residues pruned to eliminate duplicates Z: 73 56.493 2.252 0.788 0.583 0.944 0.583 CB 1.617 73 residues pruned to eliminate duplicates Z: 84 64.079 2.273 0.889 0.581 0.952 0.590 CB 1.592 84 residues pruned to eliminate duplicates Z: 13 12.195 2.101 0.630 0.368 0.833 0.417 CB 1.422 13 residues pruned to eliminate duplicates Z: 112 72.532 2.261 0.854 0.570 0.946 0.595 CB 1.622 112 residues pruned to eliminate duplicates Z: 11 12.642 2.037 0.598 0.377 0.900 0.500 CA 1.556 11 residues pruned to eliminate duplicates Z: 47 31.154 2.089 0.737 0.500 0.804 0.370 CB 1.574 47 residues pruned to eliminate duplicates Z: 51 56.710 2.319 0.915 0.612 0.980 0.440 CB 1.657 51 residues pruned to eliminate duplicates Z: 52 54.783 2.295 0.944 0.598 0.922 0.412 CA 1.699 52 residues pruned to eliminate duplicates Z: 128 77.483 2.244 0.859 0.559 0.953 0.559 CB 1.634 128 residues pruned to eliminate duplicates Z: 93 71.707 2.253 0.977 0.591 0.967 0.576 CB 1.590 93 residues pruned to eliminate duplicates Z: 11 17.586 2.249 0.565 0.484 1.000 0.600 CB 1.606 11 residues pruned to eliminate duplicates Z: 15 10.836 1.978 0.664 0.390 0.857 0.500 CB 1.153 15 residues pruned to eliminate duplicates Z: 84 65.066 2.262 0.903 0.597 0.952 0.614 CB 1.589 84 residues pruned to eliminate duplicates Z: 85 66.652 2.248 0.938 0.588 0.952 0.571 CB 1.610 85 residues pruned to eliminate duplicates Z: 81 63.006 2.287 0.882 0.594 0.938 0.600 CB 1.595 81 residues pruned to eliminate duplicates Z: 50 38.198 2.215 0.742 0.523 0.939 0.653 CB 1.472 50 residues pruned to eliminate duplicates Z: 78 48.935 2.188 0.765 0.511 0.935 0.623 CB 1.528 78 residues pruned to eliminate duplicates Z: 88 60.568 2.234 0.905 0.558 0.908 0.460 CB 1.588 88 residues pruned to eliminate duplicates Z: 84 59.990 2.254 0.869 0.588 0.928 0.482 CB 1.548 84 residues pruned to eliminate duplicates Z: 76 59.207 2.249 0.900 0.551 0.973 0.667 CB 1.564 63 residues pruned to eliminate duplicates Z: 13 15.369 2.001 0.514 0.820 0.917 0.667 CA 1.210 12 residues pruned to eliminate duplicates Z: 13 21.144 2.029 0.708 0.867 1.000 0.750 CA 1.288 13 residues pruned to eliminate duplicates Z: 12 14.963 2.097 0.426 0.775 1.000 0.727 CB 1.183 12 residues pruned to eliminate duplicates Z: 32 35.820 2.240 0.837 0.599 0.968 0.613 CB 1.471 32 residues pruned to eliminate duplicates Z: 33 35.264 2.202 0.981 0.593 0.906 0.625 CB 1.443 33 residues pruned to eliminate duplicates Z: 80 51.575 2.214 0.849 0.539 0.873 0.506 CB 1.561 80 residues pruned to eliminate duplicates Z: 127 78.729 2.296 0.872 0.553 0.944 0.603 CB 1.641 127 residues pruned to eliminate duplicates Z: 34 31.207 2.142 0.889 0.576 0.848 0.606 CB 1.470 34 residues pruned to eliminate duplicates Z: 41 42.085 2.264 0.942 0.511 0.925 0.625 CB 1.619 41 residues pruned to eliminate duplicates Z: 48 51.523 2.267 0.993 0.521 0.957 0.596 CA 1.701 48 residues pruned to eliminate duplicates Z: 82 62.872 2.265 0.894 0.584 0.926 0.556 CB 1.621 82 residues pruned to eliminate duplicates Z: 94 66.239 2.256 0.813 0.587 0.978 0.538 CB 1.579 44 residues pruned to eliminate duplicates Z: 7 8.702 2.081 0.640 0.376 1.000 0.833 CB 1.188 Z: 6 6.223 1.702 0.740 0.289 1.000 0.400 CA 1.191 Z: 39 35.392 2.228 0.932 0.508 0.895 0.447 CB 1.480 52 residues pruned to eliminate duplicates Z: 62 46.672 2.220 0.820 0.512 0.967 0.607 CB 1.512 62 residues pruned to eliminate duplicates Z: 39 29.980 2.176 0.634 0.530 0.947 0.684 CB 1.401 39 residues pruned to eliminate duplicates Z: 35 33.322 2.192 0.900 0.609 0.912 0.676 CB 1.358 35 residues pruned to eliminate duplicates Z: 11 26.998 2.342 1.342 0.554 0.900 0.700 CB 1.641 11 residues pruned to eliminate duplicates Z: 79 64.296 2.283 0.840 0.606 0.910 0.628 CB 1.722 79 residues pruned to eliminate duplicates Z: 80 63.309 2.286 0.761 0.609 0.962 0.646 CB 1.659 80 residues pruned to eliminate duplicates Z: 79 58.004 2.259 0.780 0.543 0.936 0.551 CA 1.674 79 residues pruned to eliminate duplicates Z: 79 60.536 2.271 0.832 0.561 0.923 0.577 CA 1.681 62 residues pruned to eliminate duplicates Z: 23 45.597 2.348 0.876 0.871 1.000 0.818 CA 1.610 23 residues pruned to eliminate duplicates Z: 80 63.967 2.297 0.824 0.586 0.975 0.608 CB 1.623 64 residues pruned to eliminate duplicates Z: 21 45.453 2.408 0.784 0.941 0.950 0.850 CA 1.728 21 residues pruned to eliminate duplicates Z: 53 50.012 2.307 0.742 0.580 0.962 0.519 CA 1.662 53 residues pruned to eliminate duplicates Z: 50 55.012 2.365 0.776 0.642 0.959 0.531 CA 1.708 50 residues pruned to eliminate duplicates Z: 62 56.208 2.271 0.744 0.632 0.951 0.607 CB 1.688 62 residues pruned to eliminate duplicates Z: 69 61.188 2.286 0.898 0.608 0.897 0.544 CB 1.721 63 residues pruned to eliminate duplicates Z: 21 54.110 2.428 0.926 0.951 0.950 0.500 CB 1.877 21 residues pruned to eliminate duplicates Z: 63 54.031 2.265 0.752 0.612 0.952 0.516 CB 1.635 63 residues pruned to eliminate duplicates Z: 54 46.953 2.262 0.838 0.587 0.868 0.453 CB 1.644 54 residues pruned to eliminate duplicates Z: 94 67.933 2.282 0.860 0.599 0.935 0.559 CB 1.614 94 residues pruned to eliminate duplicates Z: 81 65.739 2.306 0.857 0.605 0.950 0.625 CB 1.636 81 residues pruned to eliminate duplicates Z: 51 50.357 2.306 0.792 0.600 0.920 0.420 CA 1.702 51 residues pruned to eliminate duplicates Z: 82 62.282 2.245 0.983 0.596 0.901 0.494 CB 1.573 82 residues pruned to eliminate duplicates Z: 50 52.563 2.331 0.814 0.620 0.898 0.449 CB 1.766 50 residues pruned to eliminate duplicates Z: 98 53.768 2.209 0.786 0.519 0.866 0.402 CB 1.567 98 residues pruned to eliminate duplicates Z: 132 67.260 2.195 0.770 0.525 0.939 0.580 CB 1.573 132 residues pruned to eliminate duplicates Z: 50 53.575 2.305 0.851 0.610 0.918 0.490 CB 1.760 50 residues pruned to eliminate duplicates Z: 79 61.205 2.254 0.954 0.551 0.923 0.462 CB 1.623 79 residues pruned to eliminate duplicates Z: 50 56.139 2.309 0.962 0.637 0.939 0.429 CB 1.659 50 residues pruned to eliminate duplicates Z: 131 76.311 2.245 0.889 0.547 0.931 0.554 CB 1.618 131 residues pruned to eliminate duplicates Z: 64 53.717 2.254 0.907 0.467 0.937 0.571 CB 1.739 64 residues pruned to eliminate duplicates Z: 58 47.221 2.233 0.840 0.508 0.930 0.561 CB 1.624 29 residues pruned to eliminate duplicates Z: 6 5.661 1.466 0.589 0.455 1.000 0.800 CA 1.138 6 residues pruned to eliminate duplicates Z: 62 47.880 2.244 0.851 0.548 0.918 0.607 CB 1.534 62 residues pruned to eliminate duplicates Z: 28 28.970 2.090 0.684 0.529 0.963 0.704 CB 1.599 28 residues pruned to eliminate duplicates Z: 28 28.771 2.243 0.756 0.459 0.889 0.630 CB 1.650 28 residues pruned to eliminate duplicates Z: 24 40.645 2.321 0.880 0.609 1.000 0.826 CA 1.751 27 residues pruned to eliminate duplicates Z: 6 9.076 1.871 0.473 0.553 1.000 0.600 CA 1.399 6 residues pruned to eliminate duplicates Z: 43 38.672 2.203 0.771 0.476 0.976 0.595 CB 1.606 43 residues pruned to eliminate duplicates Z: 43 36.789 2.178 0.844 0.434 0.952 0.548 CB 1.590 43 residues pruned to eliminate duplicates Z: 51 45.875 2.209 0.911 0.494 0.920 0.640 CB 1.680 30 residues pruned to eliminate duplicates Z: 7 6.242 1.956 0.519 0.389 0.833 0.500 CA 1.157 7 residues pruned to eliminate duplicates Z: 127 77.765 2.272 0.835 0.567 0.944 0.563 CB 1.649 128 residues pruned to eliminate duplicates Z: 12 4.923 1.512 0.434 0.370 0.818 0.455 CA 0.962 12 residues pruned to eliminate duplicates Z: 27 24.620 2.123 0.672 0.430 0.923 0.654 CB 1.585 27 residues pruned to eliminate duplicates Z: 112 71.442 2.250 0.879 0.571 0.946 0.523 CB 1.584 112 residues pruned to eliminate duplicates Z: 110 73.669 2.272 0.938 0.595 0.908 0.578 CB 1.610 110 residues pruned to eliminate duplicates Z: 31 27.125 2.163 0.851 0.373 0.833 0.533 CB 1.701 31 residues pruned to eliminate duplicates Z: 32 26.081 2.169 0.890 0.361 0.839 0.516 CB 1.582 32 residues pruned to eliminate duplicates Z: 39 36.037 2.133 0.975 0.462 0.947 0.684 CB 1.522 39 residues pruned to eliminate duplicates Z: 67 40.869 2.175 0.748 0.433 0.909 0.561 CB 1.560 67 residues pruned to eliminate duplicates Z: 107 66.347 2.272 0.873 0.521 0.896 0.538 CB 1.654 107 residues pruned to eliminate duplicates Z: 128 74.272 2.261 0.794 0.545 0.961 0.535 CB 1.618 127 residues pruned to eliminate duplicates Z: 6 4.409 1.630 0.453 0.436 1.000 0.600 CB 0.890 6 residues pruned to eliminate duplicates Z: 83 54.164 2.235 0.836 0.475 0.939 0.512 CB 1.591 83 residues pruned to eliminate duplicates Z: 32 29.964 2.121 0.862 0.420 0.903 0.484 CB 1.639 32 residues pruned to eliminate duplicates Z: 77 56.198 2.263 0.767 0.524 0.961 0.539 CB 1.639 77 residues pruned to eliminate duplicates Z: 30 30.241 2.204 0.824 0.417 0.897 0.517 CA 1.699 30 residues pruned to eliminate duplicates Z: 129 77.986 2.255 0.906 0.543 0.945 0.539 CB 1.627 129 residues pruned to eliminate duplicates Z: 76 58.705 2.255 0.858 0.536 0.947 0.640 CB 1.649 76 residues pruned to eliminate duplicates Z: 66 51.384 2.276 0.861 0.490 0.923 0.615 CB 1.647 66 residues pruned to eliminate duplicates Z: 125 80.249 2.268 0.943 0.557 0.944 0.589 CB 1.640 125 residues pruned to eliminate duplicates Z: 76 56.804 2.257 0.815 0.538 0.960 0.627 CB 1.607 76 residues pruned to eliminate duplicates Z: 7 7.828 1.761 0.741 0.483 0.833 0.667 N 1.272 7 residues pruned to eliminate duplicates Z: 32 28.723 2.157 0.773 0.446 0.871 0.581 CB 1.638 32 residues pruned to eliminate duplicates Z: 16 32.052 2.257 0.953 0.556 1.000 0.867 CA 1.778 16 residues pruned to eliminate duplicates Z: 30 31.829 2.176 0.888 0.446 0.931 0.621 CA 1.633 30 residues pruned to eliminate duplicates Z: 16 27.423 2.285 0.970 0.508 0.933 0.733 CA 1.671 16 residues pruned to eliminate duplicates Z: 29 28.652 2.138 0.789 0.402 0.857 0.571 CB 1.830 29 residues pruned to eliminate duplicates Z: 129 81.746 2.277 0.885 0.557 0.969 0.547 CB 1.644 129 residues pruned to eliminate duplicates Z: 16 27.964 2.261 1.104 0.502 0.933 0.733 CA 1.623 16 residues pruned to eliminate duplicates Z: 22 21.781 2.163 0.782 0.399 0.905 0.571 CB 1.516 22 residues pruned to eliminate duplicates Z: 127 88.777 2.304 0.974 0.564 0.968 0.579 CB 1.689 102 residues pruned to eliminate duplicates Z: 6 5.905 1.788 0.754 0.280 1.000 0.600 CA 1.079 6 residues pruned to eliminate duplicates Z: 66 59.092 2.332 0.893 0.484 0.954 0.631 CB 1.768 66 residues pruned to eliminate duplicates Z: 70 52.376 2.207 0.855 0.483 0.913 0.580 CA 1.716 70 residues pruned to eliminate duplicates Z: 20 32.283 2.352 1.061 0.542 0.842 0.632 CB 1.741 20 residues pruned to eliminate duplicates Z: 85 65.130 2.264 0.921 0.567 0.917 0.536 CB 1.671 85 residues pruned to eliminate duplicates Z: 30 33.313 2.212 0.734 0.536 0.897 0.517 CA 1.737 30 residues pruned to eliminate duplicates Z: 77 64.345 2.347 0.774 0.614 0.934 0.579 CA 1.703 77 residues pruned to eliminate duplicates Z: 83 63.690 2.270 0.883 0.586 0.915 0.659 CA 1.658 83 residues pruned to eliminate duplicates Z: 82 60.648 2.261 0.837 0.562 0.963 0.580 CA 1.587 82 residues pruned to eliminate duplicates Z: 83 60.606 2.254 0.801 0.573 0.939 0.622 CA 1.636 83 residues pruned to eliminate duplicates Z: 81 61.610 2.294 0.779 0.594 0.938 0.625 CA 1.645 81 residues pruned to eliminate duplicates Z: 53 49.811 2.315 0.877 0.603 0.923 0.577 CA 1.561 53 residues pruned to eliminate duplicates Z: 53 46.821 2.322 0.700 0.606 0.942 0.577 CA 1.579 53 residues pruned to eliminate duplicates Z: 94 65.309 2.282 0.792 0.584 0.946 0.548 CA 1.615 94 residues pruned to eliminate duplicates Z: 81 64.632 2.321 0.801 0.574 0.963 0.637 CB 1.672 81 residues pruned to eliminate duplicates Z: 51 48.663 2.316 0.809 0.616 0.940 0.580 CA 1.566 51 residues pruned to eliminate duplicates Z: 85 62.103 2.273 0.798 0.564 0.952 0.595 CA 1.636 85 residues pruned to eliminate duplicates Z: 81 63.713 2.301 0.827 0.590 0.963 0.663 CA 1.614 81 residues pruned to eliminate duplicates Z: 44 50.222 2.302 0.820 0.681 0.977 0.605 CA 1.584 44 residues pruned to eliminate duplicates Z: 53 49.981 2.304 0.739 0.617 0.962 0.577 CB 1.610 53 residues pruned to eliminate duplicates Z: 84 59.524 2.289 0.824 0.577 0.904 0.554 CB 1.609 84 residues pruned to eliminate duplicates Z: 51 54.174 2.331 0.845 0.598 0.980 0.560 CA 1.655 51 residues pruned to eliminate duplicates Z: 52 47.129 2.315 0.731 0.608 0.922 0.431 CA 1.614 52 residues pruned to eliminate duplicates Z: 51 52.193 2.360 0.821 0.623 0.940 0.600 CA 1.627 51 residues pruned to eliminate duplicates Z: 57 49.298 2.228 0.791 0.569 0.946 0.464 CA 1.632 57 residues pruned to eliminate duplicates Z: 126 81.038 2.311 0.841 0.565 0.936 0.608 CA 1.709 126 residues pruned to eliminate duplicates Z: 48 57.293 2.365 0.913 0.638 0.957 0.426 CA 1.696 48 residues pruned to eliminate duplicates Z: 52 53.618 2.337 0.874 0.597 0.941 0.451 CA 1.660 52 residues pruned to eliminate duplicates Z: 76 53.629 2.222 0.732 0.597 0.920 0.533 CA 1.594 76 residues pruned to eliminate duplicates Z: 84 68.776 2.312 0.882 0.585 0.952 0.470 CA 1.680 84 residues pruned to eliminate duplicates Z: 129 82.356 2.282 0.874 0.549 0.953 0.570 CA 1.703 129 residues pruned to eliminate duplicates Z: 80 66.347 2.326 0.794 0.613 0.937 0.532 CB 1.716 80 residues pruned to eliminate duplicates Z: 83 67.774 2.275 0.889 0.599 0.951 0.561 CA 1.665 84 residues pruned to eliminate duplicates Z: 23 47.569 2.254 1.072 0.892 1.000 0.545 CA 1.560 23 residues pruned to eliminate duplicates Z: 52 59.790 2.347 0.904 0.636 0.980 0.569 CB 1.682 50 residues pruned to eliminate duplicates Z: 32 54.742 2.373 0.967 0.804 0.968 0.419 CA 1.669 32 residues pruned to eliminate duplicates Z: 82 68.292 2.309 0.944 0.581 0.938 0.580 CB 1.666 82 residues pruned to eliminate duplicates Z: 58 47.814 2.209 0.841 0.573 0.947 0.544 CA 1.532 58 residues pruned to eliminate duplicates Z: 110 82.075 2.323 0.962 0.568 0.945 0.514 CB 1.709 111 residues pruned to eliminate duplicates Z: 11 20.345 2.008 0.951 0.875 0.900 0.400 CB 1.328 11 residues pruned to eliminate duplicates Z: 80 65.594 2.324 0.886 0.589 0.924 0.557 CB 1.673 80 residues pruned to eliminate duplicates Z: 80 67.251 2.310 0.953 0.565 0.949 0.544 CA 1.660 80 residues pruned to eliminate duplicates Z: 10 21.832 2.223 0.946 0.833 0.889 0.778 CA 1.420 10 residues pruned to eliminate duplicates Z: 79 68.111 2.314 0.872 0.614 0.974 0.615 CA 1.641 79 residues pruned to eliminate duplicates Z: 128 78.425 2.279 0.898 0.544 0.913 0.551 CB 1.686 128 residues pruned to eliminate duplicates Z: 79 66.387 2.305 0.951 0.586 0.949 0.526 CB 1.621 79 residues pruned to eliminate duplicates Z: 46 51.957 2.311 0.978 0.653 0.889 0.511 CB 1.653 46 residues pruned to eliminate duplicates Z: 45 43.319 2.244 0.833 0.507 0.977 0.636 CA 1.614 45 residues pruned to eliminate duplicates Z: 61 52.290 2.230 0.842 0.564 0.967 0.567 CA 1.598 61 residues pruned to eliminate duplicates Z: 52 53.938 2.296 0.825 0.612 0.961 0.392 CB 1.687 52 residues pruned to eliminate duplicates Z: 65 57.623 2.260 0.816 0.616 0.969 0.578 CA 1.624 65 residues pruned to eliminate duplicates Z: 60 58.211 2.240 0.991 0.608 0.966 0.475 CB 1.586 60 residues pruned to eliminate duplicates Z: 50 43.097 2.259 0.758 0.530 0.918 0.449 CA 1.638 50 residues pruned to eliminate duplicates Z: 15 11.804 1.940 0.648 0.328 0.857 0.286 CB 1.390 15 residues pruned to eliminate duplicates Z: 12 11.047 1.917 0.619 0.312 0.909 0.273 CB 1.454 12 residues pruned to eliminate duplicates Z: 30 25.200 2.252 0.528 0.425 0.931 0.517 CB 1.579 30 residues pruned to eliminate duplicates Z: 15 11.775 1.960 0.588 0.373 0.786 0.357 CB 1.474 15 residues pruned to eliminate duplicates Z: 14 11.851 1.903 0.641 0.364 0.846 0.308 N 1.440 14 residues pruned to eliminate duplicates Z: 41 35.806 2.183 0.733 0.474 0.950 0.650 CB 1.616 41 residues pruned to eliminate duplicates Z: 70 51.436 2.246 0.779 0.561 0.913 0.536 CB 1.599 70 residues pruned to eliminate duplicates Z: 83 66.916 2.320 0.843 0.600 0.963 0.634 CA 1.630 83 residues pruned to eliminate duplicates Z: 81 63.779 2.320 0.867 0.579 0.913 0.600 CA 1.673 81 residues pruned to eliminate duplicates Z: 36 38.228 2.193 0.954 0.548 0.829 0.571 CB 1.737 36 residues pruned to eliminate duplicates Z: 103 72.683 2.311 0.853 0.498 0.961 0.608 CB 1.753 103 residues pruned to eliminate duplicates Z: 84 64.438 2.292 0.845 0.570 0.928 0.530 CB 1.685 84 residues pruned to eliminate duplicates Z: 31 39.080 2.263 1.000 0.562 0.867 0.600 CB 1.714 31 residues pruned to eliminate duplicates Z: 36 31.591 2.194 0.711 0.543 0.857 0.600 CB 1.591 36 residues pruned to eliminate duplicates Z: 127 83.743 2.304 0.930 0.552 0.937 0.595 CB 1.704 127 residues pruned to eliminate duplicates Z: 77 66.578 2.305 0.951 0.536 0.947 0.671 CB 1.731 77 residues pruned to eliminate duplicates Z: 12 22.874 2.022 0.537 0.840 1.000 0.727 CA 1.656 12 residues pruned to eliminate duplicates Z: 72 64.820 2.317 0.928 0.599 0.915 0.662 CA 1.711 72 residues pruned to eliminate duplicates Z: 32 34.449 2.254 0.824 0.547 0.935 0.645 CB 1.537 32 residues pruned to eliminate duplicates Z: 77 60.341 2.286 0.851 0.513 0.947 0.671 CB 1.705 77 residues pruned to eliminate duplicates Z: 71 55.076 2.287 0.852 0.586 0.900 0.529 CB 1.590 71 residues pruned to eliminate duplicates Z: 22 28.898 2.273 0.998 0.471 0.905 0.429 CB 1.582 22 residues pruned to eliminate duplicates Z: 40 30.200 2.043 0.814 0.484 0.872 0.641 CB 1.521 40 residues pruned to eliminate duplicates Z: 58 45.321 2.283 0.816 0.497 0.895 0.632 CB 1.622 58 residues pruned to eliminate duplicates Z: 102 66.588 2.295 0.852 0.510 0.921 0.574 CB 1.675 102 residues pruned to eliminate duplicates Z: 6 7.235 1.787 1.209 0.473 0.800 0.600 N 1.053 Z: 48 49.310 2.291 0.911 0.504 0.915 0.681 CA 1.788 48 residues pruned to eliminate duplicates Z: 48 51.189 2.247 0.981 0.490 0.979 0.660 CB 1.732 48 residues pruned to eliminate duplicates Z: 7 9.323 2.242 0.560 0.475 1.000 0.833 CA 1.116 7 residues pruned to eliminate duplicates Z: 47 43.155 2.290 0.849 0.411 0.935 0.565 CB 1.765 47 residues pruned to eliminate duplicates Z: 47 42.811 2.273 0.802 0.443 0.957 0.674 CA 1.709 47 residues pruned to eliminate duplicates Z: 48 48.954 2.271 0.929 0.467 0.936 0.638 CB 1.801 48 residues pruned to eliminate duplicates Z: 77 62.432 2.276 0.860 0.543 0.934 0.645 CB 1.735 77 residues pruned to eliminate duplicates Z: 48 43.707 2.308 0.875 0.469 0.915 0.532 CB 1.662 48 residues pruned to eliminate duplicates Z: 50 45.427 2.275 0.939 0.456 0.898 0.571 CA 1.714 50 residues pruned to eliminate duplicates Z: 40 41.078 2.253 0.980 0.453 0.897 0.641 CB 1.723 40 residues pruned to eliminate duplicates Z: 48 47.313 2.273 0.947 0.519 0.894 0.787 CB 1.712 48 residues pruned to eliminate duplicates Z: 105 80.695 2.323 0.876 0.622 0.971 0.596 CB 1.666 105 residues pruned to eliminate duplicates Z: 129 81.340 2.277 0.941 0.564 0.922 0.578 CB 1.658 129 residues pruned to eliminate duplicates Z: 30 29.705 2.202 0.817 0.463 0.897 0.655 CB 1.597 30 residues pruned to eliminate duplicates Z: 46 47.760 2.284 0.945 0.509 0.933 0.644 CB 1.703 46 residues pruned to eliminate duplicates Z: 32 32.218 2.162 0.962 0.454 0.903 0.581 CB 1.583 32 residues pruned to eliminate duplicates Z: 76 66.106 2.254 1.009 0.552 0.960 0.693 CB 1.670 76 residues pruned to eliminate duplicates Z: 49 51.849 2.255 0.979 0.488 0.958 0.625 CA 1.771 49 residues pruned to eliminate duplicates Z: 31 27.402 2.155 0.894 0.379 0.867 0.567 CB 1.609 31 residues pruned to eliminate duplicates Z: 30 32.673 2.167 0.998 0.443 0.897 0.621 CA 1.658 30 residues pruned to eliminate duplicates Z: 49 45.204 2.269 0.961 0.458 0.896 0.625 CB 1.708 49 residues pruned to eliminate duplicates Z: 47 51.411 2.330 0.996 0.520 0.935 0.717 CB 1.710 47 residues pruned to eliminate duplicates Z: 44 39.650 2.206 0.916 0.438 0.930 0.674 CA 1.640 44 residues pruned to eliminate duplicates Z: 124 78.427 2.283 0.867 0.550 0.935 0.569 CB 1.690 124 residues pruned to eliminate duplicates Z: 46 47.283 2.286 0.970 0.474 0.933 0.667 CB 1.721 46 residues pruned to eliminate duplicates Z: 50 38.943 2.149 0.864 0.446 0.918 0.612 CB 1.598 50 residues pruned to eliminate duplicates Z: 17 26.926 2.312 0.786 0.489 0.938 0.625 CB 1.758 17 residues pruned to eliminate duplicates Z: 6 7.731 1.686 0.807 0.419 1.000 0.600 C 1.235 6 residues pruned to eliminate duplicates Z: 66 54.460 2.283 0.957 0.473 0.938 0.600 CB 1.654 66 residues pruned to eliminate duplicates Z: 31 25.549 2.101 0.784 0.400 0.833 0.600 CB 1.661 31 residues pruned to eliminate duplicates Z: 77 64.279 2.259 0.976 0.585 0.921 0.645 CB 1.653 77 residues pruned to eliminate duplicates Z: 30 29.848 2.198 0.894 0.488 0.862 0.552 CB 1.563 30 residues pruned to eliminate duplicates Z: 126 82.116 2.312 0.963 0.568 0.912 0.608 CB 1.661 126 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 77 B: 48 C: 81 D: 46 CC for partial structure against native data = 41.61 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.823, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.840, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.853, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.865, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.867, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.867, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1864 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 365 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 92 70.149 2.265 0.900 0.610 0.956 0.593 CB 1.611 B: 22 41.507 2.297 0.742 0.934 1.000 0.810 CA 1.578 24 residues pruned to eliminate duplicates C: 23 40.222 2.314 0.509 0.944 1.000 0.864 CA 1.700 23 residues pruned to eliminate duplicates D: 15 20.362 2.056 1.163 0.561 0.786 0.571 CA 1.468 E: 24 38.968 2.246 0.665 0.882 0.957 0.783 CA 1.644 24 residues pruned to eliminate duplicates F: 24 46.161 2.230 0.895 0.902 0.957 0.696 CA 1.698 24 residues pruned to eliminate duplicates G: 21 43.410 2.433 0.578 0.934 1.000 0.950 CA 1.763 22 residues pruned to eliminate duplicates H: 20 41.588 2.399 0.582 0.954 1.000 0.789 CA 1.729 20 residues pruned to eliminate duplicates I: 9 25.914 2.293 0.568 0.889 1.000 0.500 CA 1.834 J: 11 23.970 1.971 0.826 0.855 1.000 0.900 CB 1.555 9 residues pruned to eliminate duplicates K: 11 20.876 2.042 0.840 0.857 0.900 0.500 CB 1.439 11 residues pruned to eliminate duplicates L: 22 38.415 2.348 0.639 0.922 0.905 0.762 CA 1.693 22 residues pruned to eliminate duplicates M: 23 45.908 2.333 0.907 0.927 0.955 0.773 CA 1.615 N: 64 41.386 2.185 0.716 0.491 0.937 0.540 CB 1.498 42 residues pruned to eliminate duplicates O: 11 18.927 2.100 0.841 0.904 0.900 0.700 CB 1.225 11 residues pruned to eliminate duplicates P: 20 42.363 2.321 0.953 0.938 0.895 0.474 CA 1.666 20 residues pruned to eliminate duplicates Q: 22 36.448 2.268 0.754 0.860 0.905 0.667 CA 1.625 22 residues pruned to eliminate duplicates R: 16 23.365 2.235 0.787 0.468 0.933 0.600 CB 1.673 S: 23 29.529 2.236 0.488 0.894 0.955 0.909 CA 1.422 23 residues pruned to eliminate duplicates T: 22 48.790 2.345 1.045 0.915 0.905 0.619 CB 1.734 22 residues pruned to eliminate duplicates U: 12 12.090 1.886 0.072 0.897 1.000 0.727 CB 1.291 V: 33 39.524 2.214 0.989 0.487 0.969 0.688 CB 1.659 33 residues pruned to eliminate duplicates W: 21 38.721 2.466 0.496 0.946 0.900 0.650 CA 1.803 21 residues pruned to eliminate duplicates X: 22 43.370 2.364 0.640 0.931 1.000 0.905 CA 1.706 22 residues pruned to eliminate duplicates Y: 24 39.190 2.188 0.964 0.885 0.870 0.522 CB 1.579 24 residues pruned to eliminate duplicates Z: 22 49.463 2.366 0.852 0.943 0.952 0.905 CA 1.792 22 residues pruned to eliminate duplicates Z: 79 64.901 2.317 0.818 0.614 0.936 0.577 CB 1.674 78 residues pruned to eliminate duplicates Z: 102 71.287 2.312 0.817 0.519 0.970 0.653 CB 1.708 38 residues pruned to eliminate duplicates Z: 31 44.843 2.313 1.079 0.584 0.967 0.567 CB 1.624 31 residues pruned to eliminate duplicates Z: 24 44.783 2.223 0.900 0.904 0.957 0.565 CA 1.646 24 residues pruned to eliminate duplicates Z: 49 46.558 2.215 0.901 0.459 0.958 0.604 CB 1.737 49 residues pruned to eliminate duplicates Z: 77 47.836 2.219 0.678 0.523 0.921 0.632 CB 1.563 80 residues pruned to eliminate duplicates Z: 10 31.880 2.238 1.051 0.915 1.000 0.667 CA 1.636 10 residues pruned to eliminate duplicates Z: 11 22.237 1.984 0.716 0.886 1.000 0.800 CB 1.490 11 residues pruned to eliminate duplicates Z: 11 16.256 2.049 0.460 0.894 0.900 0.800 CB 1.369 11 residues pruned to eliminate duplicates Z: 81 71.639 2.309 0.966 0.598 0.950 0.562 CB 1.691 81 residues pruned to eliminate duplicates Z: 59 47.478 2.263 0.792 0.504 0.914 0.672 CB 1.676 59 residues pruned to eliminate duplicates Z: 27 48.723 2.329 1.038 0.637 1.000 0.769 CA 1.771 27 residues pruned to eliminate duplicates Z: 55 40.509 2.142 0.759 0.463 0.889 0.611 CB 1.708 55 residues pruned to eliminate duplicates Z: 21 57.032 2.482 1.063 0.929 0.950 0.550 CA 1.835 22 residues pruned to eliminate duplicates Z: 68 51.602 2.227 0.860 0.502 0.955 0.612 CB 1.590 67 residues pruned to eliminate duplicates Z: 22 41.503 2.324 0.821 0.939 0.952 0.619 CA 1.562 22 residues pruned to eliminate duplicates Z: 12 14.224 2.129 0.895 0.498 0.727 0.545 CB 1.465 12 residues pruned to eliminate duplicates Z: 12 31.367 2.241 0.996 0.904 1.000 0.727 CA 1.506 12 residues pruned to eliminate duplicates Z: 25 36.645 2.221 1.032 0.568 0.917 0.750 CA 1.693 25 residues pruned to eliminate duplicates Z: 36 26.511 2.065 0.767 0.368 0.914 0.571 CB 1.548 35 residues pruned to eliminate duplicates Z: 23 37.556 2.305 0.690 0.896 0.955 0.818 CA 1.542 23 residues pruned to eliminate duplicates Z: 22 33.502 2.318 0.549 0.937 0.952 0.905 CA 1.487 22 residues pruned to eliminate duplicates Z: 16 15.611 2.105 0.584 0.464 1.000 0.467 CB 1.254 16 residues pruned to eliminate duplicates Z: 22 35.678 2.324 0.483 0.910 1.000 0.762 CA 1.603 22 residues pruned to eliminate duplicates Z: 23 55.552 2.245 1.214 0.902 0.955 0.500 CB 1.781 23 residues pruned to eliminate duplicates Z: 6 4.941 1.501 0.710 0.543 0.800 0.600 CA 1.032 6 residues pruned to eliminate duplicates Z: 17 21.643 2.200 0.660 0.453 0.938 0.625 CA 1.658 19 residues pruned to eliminate duplicates Z: 16 25.615 2.322 0.347 0.914 1.000 0.933 CA 1.495 17 residues pruned to eliminate duplicates Z: 68 48.707 2.253 0.780 0.462 0.940 0.642 CB 1.639 68 residues pruned to eliminate duplicates Z: 11 15.986 1.833 0.638 0.835 0.900 0.600 CA 1.401 11 residues pruned to eliminate duplicates Z: 13 17.420 1.813 0.392 0.859 1.000 0.667 CB 1.467 13 residues pruned to eliminate duplicates Z: 127 70.645 2.212 0.831 0.549 0.929 0.556 CB 1.595 127 residues pruned to eliminate duplicates Z: 26 43.729 2.197 0.978 0.867 0.920 0.560 CB 1.600 26 residues pruned to eliminate duplicates Z: 22 19.691 2.098 0.785 0.350 0.905 0.714 CB 1.491 22 residues pruned to eliminate duplicates Z: 22 52.812 2.321 1.180 0.934 0.952 0.476 CB 1.668 22 residues pruned to eliminate duplicates Z: 53 42.010 2.211 0.846 0.496 0.923 0.577 CB 1.553 53 residues pruned to eliminate duplicates Z: 46 38.349 2.153 0.778 0.496 0.933 0.622 CB 1.606 46 residues pruned to eliminate duplicates Z: 12 16.369 1.859 0.588 0.865 1.000 0.818 CB 1.225 12 residues pruned to eliminate duplicates Z: 16 20.756 2.227 0.390 0.926 1.000 0.933 CA 1.214 16 residues pruned to eliminate duplicates Z: 47 46.510 2.274 0.881 0.488 0.957 0.696 CB 1.696 47 residues pruned to eliminate duplicates Z: 17 24.860 2.316 0.411 0.856 0.938 0.812 CA 1.496 15 residues pruned to eliminate duplicates Z: 9 24.450 2.229 0.599 0.914 1.000 0.500 CA 1.716 9 residues pruned to eliminate duplicates Z: 30 31.300 2.210 0.896 0.390 0.897 0.517 CA 1.739 30 residues pruned to eliminate duplicates Z: 77 58.352 2.255 0.854 0.566 0.947 0.632 CB 1.586 78 residues pruned to eliminate duplicates Z: 32 29.630 2.182 0.937 0.404 0.839 0.645 CB 1.661 32 residues pruned to eliminate duplicates Z: 6 6.332 1.824 0.332 0.643 0.800 0.800 CA 1.274 6 residues pruned to eliminate duplicates Z: 10 13.221 2.110 0.461 0.833 0.778 0.444 CA 1.380 10 residues pruned to eliminate duplicates Z: 13 15.778 1.844 0.611 0.761 0.917 0.583 CB 1.326 13 residues pruned to eliminate duplicates Z: 12 15.168 1.926 0.262 0.871 0.909 0.818 CB 1.510 12 residues pruned to eliminate duplicates Z: 22 41.535 2.334 0.672 0.946 1.000 0.810 CA 1.606 22 residues pruned to eliminate duplicates Z: 22 25.099 2.168 0.734 0.444 0.952 0.619 CA 1.621 22 residues pruned to eliminate duplicates Z: 76 64.845 2.243 1.005 0.536 0.933 0.587 CB 1.722 76 residues pruned to eliminate duplicates Z: 14 17.242 2.064 0.702 0.816 0.692 0.538 CB 1.493 14 residues pruned to eliminate duplicates Z: 52 54.530 2.328 0.934 0.633 0.961 0.608 CB 1.558 52 residues pruned to eliminate duplicates Z: 46 54.625 2.342 0.950 0.644 0.956 0.422 CB 1.631 46 residues pruned to eliminate duplicates Z: 14 18.473 2.261 0.224 0.936 1.000 1.000 CA 1.289 14 residues pruned to eliminate duplicates Z: 12 13.693 1.883 0.159 0.893 1.000 0.909 CA 1.359 12 residues pruned to eliminate duplicates Z: 10 16.742 2.041 0.537 0.867 1.000 0.778 CA 1.302 10 residues pruned to eliminate duplicates Z: 32 37.474 2.233 0.840 0.583 0.935 0.710 CB 1.618 32 residues pruned to eliminate duplicates Z: 32 26.007 2.046 0.615 0.540 0.903 0.548 CB 1.505 32 residues pruned to eliminate duplicates Z: 10 17.878 2.123 0.413 0.872 1.000 0.667 CA 1.447 10 residues pruned to eliminate duplicates Z: 22 36.666 2.304 0.706 0.902 0.952 0.667 CA 1.524 22 residues pruned to eliminate duplicates Z: 14 16.771 1.976 0.789 0.565 0.846 0.538 CB 1.460 14 residues pruned to eliminate duplicates Z: 22 40.352 2.201 1.039 0.910 0.905 0.333 CB 1.539 22 residues pruned to eliminate duplicates Z: 10 18.555 2.031 0.667 0.905 0.889 0.667 CA 1.463 10 residues pruned to eliminate duplicates Z: 64 43.501 2.243 0.759 0.431 0.889 0.603 CB 1.678 64 residues pruned to eliminate duplicates Z: 29 38.577 2.224 0.871 0.614 0.964 0.643 CB 1.630 29 residues pruned to eliminate duplicates Z: 23 32.751 2.112 0.611 0.866 0.955 0.727 CA 1.574 23 residues pruned to eliminate duplicates Z: 14 20.493 1.890 0.599 0.838 1.000 0.846 CB 1.406 14 residues pruned to eliminate duplicates Z: 41 39.457 2.225 0.929 0.604 0.875 0.700 CB 1.504 41 residues pruned to eliminate duplicates Z: 19 14.232 1.996 0.702 0.409 0.833 0.667 CB 1.304 19 residues pruned to eliminate duplicates Z: 64 52.268 2.240 0.731 0.608 0.952 0.635 CB 1.609 60 residues pruned to eliminate duplicates Z: 82 58.125 2.278 0.766 0.594 0.926 0.568 CB 1.585 82 residues pruned to eliminate duplicates Z: 9 19.482 2.260 0.357 0.852 1.000 0.500 CA 1.661 9 residues pruned to eliminate duplicates Z: 81 62.918 2.278 0.818 0.607 0.925 0.500 CB 1.659 83 residues pruned to eliminate duplicates Z: 30 42.797 2.260 0.964 0.668 0.931 0.655 CB 1.645 30 residues pruned to eliminate duplicates Z: 78 63.075 2.266 0.876 0.583 0.935 0.584 CB 1.671 78 residues pruned to eliminate duplicates Z: 17 28.939 2.172 1.111 0.462 0.875 0.688 CA 1.874 17 residues pruned to eliminate duplicates Z: 11 11.862 1.831 0.308 0.840 0.900 0.700 CA 1.299 11 residues pruned to eliminate duplicates Z: 82 64.055 2.281 0.903 0.606 0.938 0.556 CB 1.580 82 residues pruned to eliminate duplicates Z: 7 8.460 1.632 0.556 0.522 1.000 0.667 CA 1.331 Z: 7 8.059 2.002 0.334 0.864 0.833 0.667 CA 1.084 7 residues pruned to eliminate duplicates Z: 13 23.244 1.969 0.885 0.817 0.917 0.750 CB 1.498 13 residues pruned to eliminate duplicates Z: 17 31.961 2.266 0.718 0.880 0.938 0.750 CA 1.586 17 residues pruned to eliminate duplicates Z: 12 19.352 1.996 0.467 0.832 1.000 0.727 CB 1.495 12 residues pruned to eliminate duplicates Z: 44 38.804 2.246 0.714 0.456 0.953 0.605 CB 1.686 44 residues pruned to eliminate duplicates Z: 23 55.617 2.306 1.187 0.920 0.955 0.455 CB 1.735 33 residues pruned to eliminate duplicates Z: 23 28.168 2.268 0.352 0.945 0.955 0.909 CA 1.420 23 residues pruned to eliminate duplicates Z: 126 74.040 2.291 0.804 0.515 0.928 0.536 CB 1.702 126 residues pruned to eliminate duplicates Z: 10 32.533 2.206 1.124 0.916 1.000 0.778 CA 1.634 10 residues pruned to eliminate duplicates Z: 14 24.920 1.969 0.719 0.765 1.000 0.692 CB 1.615 14 residues pruned to eliminate duplicates Z: 22 53.229 2.311 1.157 0.943 1.000 0.476 CB 1.614 22 residues pruned to eliminate duplicates Z: 51 57.865 2.294 0.944 0.607 0.960 0.500 CB 1.726 48 residues pruned to eliminate duplicates Z: 56 49.535 2.205 0.946 0.596 0.836 0.345 CB 1.698 56 residues pruned to eliminate duplicates Z: 23 26.918 2.123 0.398 0.923 1.000 0.864 CA 1.360 23 residues pruned to eliminate duplicates Z: 12 29.035 2.076 1.040 0.909 0.909 0.545 CB 1.613 12 residues pruned to eliminate duplicates Z: 32 35.825 2.102 0.992 0.546 0.935 0.645 CB 1.570 32 residues pruned to eliminate duplicates Z: 12 18.968 2.007 0.955 0.926 0.909 0.727 CB 1.124 12 residues pruned to eliminate duplicates Z: 23 20.496 2.003 0.950 0.481 0.818 0.591 CB 1.394 23 residues pruned to eliminate duplicates Z: 11 7.635 1.497 0.671 0.377 1.000 0.600 CA 1.101 7 residues pruned to eliminate duplicates Z: 12 7.987 1.768 0.003 0.459 0.909 0.727 N 1.558 Z: 41 33.759 2.116 1.017 0.396 0.900 0.600 CB 1.551 41 residues pruned to eliminate duplicates Z: 64 52.456 2.288 0.871 0.475 0.952 0.619 CB 1.662 64 residues pruned to eliminate duplicates Z: 43 56.844 2.318 1.055 0.656 0.929 0.429 CB 1.716 44 residues pruned to eliminate duplicates Z: 14 19.279 1.862 0.699 0.857 1.000 0.538 CB 1.246 14 residues pruned to eliminate duplicates Z: 11 18.780 2.112 0.305 0.910 1.000 0.800 CB 1.528 11 residues pruned to eliminate duplicates Z: 51 52.810 2.277 0.887 0.601 0.920 0.500 CA 1.716 51 residues pruned to eliminate duplicates Z: 24 17.720 1.979 0.331 0.625 0.913 0.522 CB 1.365 24 residues pruned to eliminate duplicates Z: 53 58.368 2.288 0.929 0.604 0.962 0.558 CB 1.727 53 residues pruned to eliminate duplicates Z: 127 77.794 2.261 0.888 0.573 0.937 0.556 CB 1.616 127 residues pruned to eliminate duplicates Z: 9 6.503 2.003 -0.102 0.688 1.000 0.875 CB 1.076 Z: 51 36.140 2.211 0.650 0.489 0.940 0.660 CB 1.507 51 residues pruned to eliminate duplicates Z: 21 35.966 2.343 0.657 0.939 1.000 0.850 CA 1.440 21 residues pruned to eliminate duplicates Z: 8 8.308 1.879 0.164 0.791 1.000 1.000 CB 1.112 8 residues pruned to eliminate duplicates Z: 9 13.831 1.876 1.103 0.519 0.875 0.625 CA 1.390 Z: 11 4.340 1.800 0.295 0.390 0.700 0.400 CB 0.946 Z: 79 66.966 2.289 0.893 0.653 0.936 0.641 CB 1.622 79 residues pruned to eliminate duplicates Z: 7 7.751 1.980 -0.156 0.811 1.000 0.833 CA 1.445 Z: 16 11.148 1.872 0.673 0.465 0.867 0.467 CB 1.099 10 residues pruned to eliminate duplicates Z: 47 47.255 2.299 0.944 0.476 0.913 0.652 CB 1.750 47 residues pruned to eliminate duplicates Z: 10 4.501 1.739 0.692 0.266 0.667 0.444 CB 0.998 10 residues pruned to eliminate duplicates Z: 32 37.922 2.252 0.912 0.584 0.903 0.645 CB 1.617 32 residues pruned to eliminate duplicates Z: 9 12.967 2.155 0.147 0.560 1.000 0.625 N 1.749 Z: 84 53.392 2.211 0.793 0.544 0.916 0.542 CB 1.546 84 residues pruned to eliminate duplicates Z: 11 6.211 1.837 0.060 0.504 0.900 0.700 CB 1.116 Z: 76 67.448 2.297 0.929 0.569 0.947 0.733 CB 1.738 76 residues pruned to eliminate duplicates Z: 11 10.169 1.912 0.259 0.784 1.000 0.800 CB 1.040 Z: 7 5.615 1.650 0.382 0.378 1.000 1.000 CA 1.145 6 residues pruned to eliminate duplicates Z: 11 8.930 1.757 1.032 0.455 0.800 0.400 CB 1.036 11 residues pruned to eliminate duplicates Z: 22 41.469 2.285 0.998 0.903 0.952 0.571 CA 1.483 22 residues pruned to eliminate duplicates Z: 16 7.016 1.666 0.067 0.390 0.867 0.467 CB 1.322 Z: 34 31.214 2.216 0.594 0.460 0.939 0.636 CB 1.706 34 residues pruned to eliminate duplicates Z: 13 21.343 1.949 0.793 0.809 1.000 0.667 CB 1.346 13 residues pruned to eliminate duplicates Z: 47 47.648 2.247 1.020 0.479 0.957 0.739 CA 1.652 47 residues pruned to eliminate duplicates Z: 20 19.212 2.217 0.663 0.476 0.789 0.526 CB 1.552 20 residues pruned to eliminate duplicates Z: 75 53.934 2.214 0.905 0.536 0.946 0.554 CB 1.517 75 residues pruned to eliminate duplicates Z: 39 37.462 2.161 0.932 0.510 0.895 0.579 CB 1.610 39 residues pruned to eliminate duplicates Z: 44 50.723 2.319 0.919 0.612 0.930 0.488 CA 1.680 45 residues pruned to eliminate duplicates Z: 6 7.154 1.630 0.148 0.871 1.000 0.800 CA 1.247 6 residues pruned to eliminate duplicates Z: 12 13.329 2.072 0.263 0.825 0.909 0.818 CB 1.275 12 residues pruned to eliminate duplicates Z: 12 14.535 2.062 0.438 0.810 0.909 0.727 CB 1.240 12 residues pruned to eliminate duplicates Z: 10 16.710 2.022 0.470 0.848 1.000 0.889 CA 1.391 10 residues pruned to eliminate duplicates Z: 83 55.136 2.242 0.807 0.508 0.915 0.659 CB 1.630 83 residues pruned to eliminate duplicates Z: 30 32.830 2.242 0.735 0.608 0.966 0.586 CB 1.465 30 residues pruned to eliminate duplicates Z: 16 19.259 2.188 0.765 0.398 0.800 0.533 CA 1.793 16 residues pruned to eliminate duplicates Z: 15 19.178 2.150 0.699 0.487 0.857 0.643 CA 1.659 15 residues pruned to eliminate duplicates Z: 50 45.003 2.280 0.755 0.574 0.939 0.633 CA 1.593 50 residues pruned to eliminate duplicates Z: 64 45.860 2.228 0.764 0.456 0.921 0.571 CB 1.671 64 residues pruned to eliminate duplicates Z: 11 18.862 2.071 0.853 0.655 0.800 0.700 CA 1.683 11 residues pruned to eliminate duplicates Z: 13 19.996 1.894 0.713 0.810 0.917 0.667 CA 1.482 13 residues pruned to eliminate duplicates Z: 61 56.000 2.217 0.892 0.581 0.917 0.600 CB 1.739 61 residues pruned to eliminate duplicates Z: 8 14.952 2.337 0.484 0.828 0.714 0.571 CB 1.718 8 residues pruned to eliminate duplicates Z: 13 6.022 1.717 0.053 0.408 0.833 0.500 CB 1.272 13 residues pruned to eliminate duplicates Z: 11 12.301 1.909 0.190 0.864 0.900 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 24 14.716 1.897 0.504 0.453 0.826 0.565 CB 1.366 24 residues pruned to eliminate duplicates Z: 14 13.010 1.927 0.293 0.805 0.923 0.538 CB 1.202 14 residues pruned to eliminate duplicates Z: 22 53.277 2.369 1.276 0.930 0.905 0.762 CB 1.666 22 residues pruned to eliminate duplicates Z: 23 26.981 2.173 0.906 0.496 0.909 0.545 CB 1.533 23 residues pruned to eliminate duplicates Z: 127 75.936 2.261 0.832 0.552 0.944 0.548 CB 1.644 127 residues pruned to eliminate duplicates Z: 12 16.407 2.196 0.388 0.541 0.909 0.545 CB 1.714 12 residues pruned to eliminate duplicates Z: 12 9.117 1.836 0.128 0.744 0.909 0.636 CB 1.173 11 residues pruned to eliminate duplicates Z: 16 16.356 2.188 0.769 0.346 0.733 0.467 CA 1.759 16 residues pruned to eliminate duplicates Z: 23 32.557 2.202 0.601 0.931 1.000 0.818 CA 1.375 23 residues pruned to eliminate duplicates Z: 17 23.286 2.226 0.764 0.468 0.938 0.562 CA 1.633 17 residues pruned to eliminate duplicates Z: 12 19.945 1.952 0.747 0.858 1.000 0.545 CB 1.299 12 residues pruned to eliminate duplicates Z: 8 3.199 1.759 0.128 0.407 0.714 0.429 CB 0.941 11 residues pruned to eliminate duplicates Z: 12 16.403 1.836 0.494 0.869 1.000 0.909 CB 1.316 12 residues pruned to eliminate duplicates Z: 14 20.648 1.934 0.741 0.849 0.923 0.769 CA 1.366 14 residues pruned to eliminate duplicates Z: 6 5.309 1.773 0.563 0.611 0.800 0.800 CB 0.964 Z: 7 7.035 2.006 -0.079 0.670 1.000 0.667 CB 1.328 6 residues pruned to eliminate duplicates Z: 38 53.244 2.290 1.066 0.723 0.946 0.649 CA 1.599 38 residues pruned to eliminate duplicates Z: 79 63.398 2.281 0.873 0.545 0.936 0.718 CB 1.719 79 residues pruned to eliminate duplicates Z: 7 7.052 1.836 0.248 0.476 1.000 0.500 CB 1.287 7 residues pruned to eliminate duplicates Z: 11 5.351 1.627 0.505 0.335 0.700 0.400 CB 1.182 11 residues pruned to eliminate duplicates Z: 13 20.861 2.029 1.030 0.526 0.917 0.583 CB 1.555 13 residues pruned to eliminate duplicates Z: 12 7.458 1.792 0.409 0.420 0.818 0.455 CB 1.184 4 residues pruned to eliminate duplicates Z: 11 14.120 1.943 1.007 0.505 0.900 0.700 N 1.266 Z: 8 13.359 2.037 0.244 0.800 1.000 0.714 CA 1.534 8 residues pruned to eliminate duplicates Z: 6 9.369 1.857 0.221 0.747 1.000 0.600 O 1.483 6 residues pruned to eliminate duplicates Z: 86 67.753 2.243 0.963 0.583 0.918 0.612 CB 1.679 86 residues pruned to eliminate duplicates Z: 46 37.532 2.122 0.903 0.488 0.911 0.467 CB 1.539 46 residues pruned to eliminate duplicates Z: 14 14.900 1.937 0.519 0.505 0.923 0.538 CB 1.514 26 residues pruned to eliminate duplicates Z: 11 11.368 2.089 0.548 0.514 0.900 0.500 CB 1.218 11 residues pruned to eliminate duplicates Z: 36 32.389 2.183 0.770 0.440 0.914 0.657 CB 1.649 36 residues pruned to eliminate duplicates Z: 8 3.508 1.826 0.632 0.214 0.571 0.571 CB 1.091 8 residues pruned to eliminate duplicates Z: 11 11.957 2.004 0.694 0.526 0.800 0.500 CB 1.357 10 residues pruned to eliminate duplicates Z: 48 48.299 2.269 0.932 0.482 0.936 0.596 CA 1.748 48 residues pruned to eliminate duplicates Z: 60 47.577 2.223 0.914 0.510 0.881 0.661 CB 1.635 60 residues pruned to eliminate duplicates Z: 9 17.046 2.134 1.192 0.585 0.875 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 45 41.795 2.233 0.733 0.474 0.977 0.659 CB 1.711 45 residues pruned to eliminate duplicates Z: 33 26.002 2.121 0.658 0.573 0.875 0.531 CB 1.392 33 residues pruned to eliminate duplicates Z: 22 54.202 2.297 1.056 0.907 1.000 0.381 CA 1.779 25 residues pruned to eliminate duplicates Z: 48 45.923 2.310 0.773 0.620 0.915 0.660 CA 1.597 48 residues pruned to eliminate duplicates Z: 75 59.320 2.318 0.839 0.578 0.919 0.595 CB 1.632 75 residues pruned to eliminate duplicates Z: 22 39.952 2.316 0.547 0.938 1.000 0.714 CA 1.692 22 residues pruned to eliminate duplicates Z: 14 27.255 2.216 0.834 0.617 1.000 0.615 CA 1.664 14 residues pruned to eliminate duplicates Z: 104 73.992 2.298 0.902 0.514 0.961 0.670 CB 1.712 104 residues pruned to eliminate duplicates Z: 11 9.167 1.802 0.169 0.543 0.900 0.700 N 1.466 11 residues pruned to eliminate duplicates Z: 20 17.210 2.129 0.500 0.357 0.895 0.579 CB 1.612 20 residues pruned to eliminate duplicates Z: 13 19.803 1.907 0.819 0.867 1.000 0.417 CB 1.206 13 residues pruned to eliminate duplicates Z: 7 3.777 1.596 0.167 0.482 0.833 0.500 CB 1.012 Z: 35 26.669 2.047 0.792 0.541 0.882 0.676 CB 1.357 35 residues pruned to eliminate duplicates Z: 12 22.125 2.033 1.001 0.917 1.000 0.818 CB 1.157 12 residues pruned to eliminate duplicates Z: 9 10.772 1.772 0.354 0.749 1.000 0.750 CA 1.271 9 residues pruned to eliminate duplicates Z: 13 7.183 1.768 -0.106 0.622 0.833 0.500 CB 1.403 13 residues pruned to eliminate duplicates Z: 6 7.512 2.189 -0.243 0.723 1.000 0.800 N 1.658 6 residues pruned to eliminate duplicates Z: 6 2.680 1.626 -0.368 0.549 1.000 0.400 O 1.112 Z: 16 21.720 2.228 0.701 0.436 0.867 0.600 CA 1.824 16 residues pruned to eliminate duplicates Z: 6 4.819 1.812 -0.317 0.807 1.000 1.000 CB 1.332 5 residues pruned to eliminate duplicates Z: 12 7.457 1.828 0.068 0.414 0.909 0.545 C 1.386 11 residues pruned to eliminate duplicates Z: 6 2.736 1.490 0.259 0.336 0.800 0.600 CB 0.975 Z: 11 4.545 1.525 0.298 0.290 0.900 0.600 CA 1.021 Z: 6 3.351 1.836 -0.207 0.590 1.000 0.600 N 0.944 Z: 6 3.816 1.827 -0.089 0.877 1.000 1.000 CB 0.745 6 residues pruned to eliminate duplicates Z: 33 38.021 2.141 0.988 0.589 0.938 0.594 CB 1.547 33 residues pruned to eliminate duplicates Z: 9 6.707 1.776 0.131 0.620 0.875 0.625 CB 1.205 10 residues pruned to eliminate duplicates Z: 12 6.216 1.753 0.766 0.236 0.818 0.364 CB 1.006 12 residues pruned to eliminate duplicates Z: 6 3.639 1.411 0.458 0.640 1.000 0.800 CB 0.694 Z: 15 27.948 2.286 0.837 0.563 0.929 0.643 CA 1.801 15 residues pruned to eliminate duplicates Z: 69 48.089 2.251 0.721 0.515 0.912 0.574 CB 1.626 69 residues pruned to eliminate duplicates Z: 11 3.787 1.613 0.111 0.240 0.800 0.400 CB 1.129 11 residues pruned to eliminate duplicates Z: 13 17.430 1.882 0.787 0.840 0.917 0.500 CB 1.218 13 residues pruned to eliminate duplicates Z: 40 48.302 2.272 0.929 0.690 0.923 0.436 CA 1.607 40 residues pruned to eliminate duplicates Z: 104 71.487 2.294 0.805 0.532 0.961 0.670 CB 1.715 104 residues pruned to eliminate duplicates Z: 29 42.786 2.221 0.933 0.564 1.000 0.643 CA 1.769 29 residues pruned to eliminate duplicates Z: 13 20.550 1.948 0.941 0.599 0.917 0.583 CA 1.557 13 residues pruned to eliminate duplicates Z: 12 12.473 1.945 0.525 0.444 0.909 0.818 CB 1.477 12 residues pruned to eliminate duplicates Z: 84 62.802 2.260 0.863 0.576 0.940 0.518 CB 1.619 84 residues pruned to eliminate duplicates Z: 10 19.668 1.883 0.991 0.765 0.889 0.778 CA 1.556 10 residues pruned to eliminate duplicates Z: 35 37.196 2.221 0.790 0.516 0.971 0.618 CA 1.627 35 residues pruned to eliminate duplicates Z: 9 6.840 1.994 0.329 0.266 1.000 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 66 47.271 2.263 0.617 0.621 0.908 0.554 CB 1.574 66 residues pruned to eliminate duplicates Z: 8 6.734 2.003 -0.217 0.671 0.857 0.571 C 1.617 8 residues pruned to eliminate duplicates Z: 7 8.896 2.232 -0.265 0.796 1.000 0.833 N 1.707 7 residues pruned to eliminate duplicates Z: 12 6.172 1.912 0.286 0.339 0.727 0.364 CB 1.240 12 residues pruned to eliminate duplicates Z: 15 27.941 2.298 0.781 0.573 1.000 0.857 CA 1.701 23 residues pruned to eliminate duplicates Z: 38 31.483 2.204 0.783 0.438 0.865 0.622 CB 1.623 38 residues pruned to eliminate duplicates Z: 43 36.189 2.193 0.688 0.540 0.952 0.571 CB 1.522 43 residues pruned to eliminate duplicates Z: 16 18.928 2.108 0.634 0.435 0.933 0.600 CA 1.626 16 residues pruned to eliminate duplicates Z: 13 12.228 1.808 0.432 0.864 1.000 0.833 CB 0.999 13 residues pruned to eliminate duplicates Z: 6 4.436 1.720 0.351 0.546 0.800 0.800 CB 1.020 Z: 7 5.894 1.910 0.207 0.540 0.833 0.667 N 1.204 6 1.406 1.589 0.373 0.491 0.800 0.400 CB 0.363 ? Z: 52 56.241 2.308 0.989 0.592 0.922 0.549 CA 1.704 52 residues pruned to eliminate duplicates Z: 13 3.810 1.690 0.771 0.081 0.583 0.083 CB 1.085 13 residues pruned to eliminate duplicates Z: 8 6.491 1.915 -0.284 0.795 1.000 0.714 CB 1.383 12 residues pruned to eliminate duplicates Z: 67 68.059 2.284 0.972 0.655 0.939 0.576 CB 1.715 88 residues pruned to eliminate duplicates Z: 50 43.969 2.190 0.725 0.577 0.959 0.673 CB 1.610 50 residues pruned to eliminate duplicates Z: 12 9.813 1.763 1.120 0.353 0.727 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 15 14.150 1.916 0.454 0.604 0.929 0.714 CA 1.324 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 32 65.212 2.365 1.126 0.819 1.000 0.484 CA 1.766 32 residues pruned to eliminate duplicates Z: 53 56.805 2.284 0.984 0.592 0.923 0.538 CB 1.724 40 residues pruned to eliminate duplicates Z: 10 19.546 2.198 0.477 0.786 1.000 0.778 CA 1.560 10 residues pruned to eliminate duplicates Z: 126 80.618 2.297 0.872 0.556 0.952 0.528 CB 1.669 50 residues pruned to eliminate duplicates Z: 33 37.348 2.134 0.769 0.783 0.906 0.656 CA 1.505 33 residues pruned to eliminate duplicates Z: 115 70.928 2.264 0.843 0.533 0.956 0.561 CB 1.612 115 residues pruned to eliminate duplicates Z: 40 59.838 2.341 0.974 0.700 0.949 0.410 CA 1.821 40 residues pruned to eliminate duplicates Z: 84 64.979 2.260 0.901 0.602 0.928 0.590 CB 1.624 84 residues pruned to eliminate duplicates Z: 83 64.699 2.271 0.959 0.584 0.915 0.451 CB 1.619 83 residues pruned to eliminate duplicates Z: 133 75.963 2.254 0.851 0.545 0.947 0.583 CB 1.602 133 residues pruned to eliminate duplicates Z: 82 58.112 2.287 0.754 0.582 0.914 0.556 CB 1.629 82 residues pruned to eliminate duplicates Z: 127 82.912 2.284 0.915 0.563 0.960 0.635 CB 1.654 127 residues pruned to eliminate duplicates Z: 6 8.491 1.803 0.576 0.535 1.000 0.600 CA 1.291 6 residues pruned to eliminate duplicates Z: 83 58.851 2.263 0.783 0.593 0.902 0.537 CB 1.633 83 residues pruned to eliminate duplicates Z: 83 66.947 2.286 0.918 0.583 0.939 0.524 CB 1.658 83 residues pruned to eliminate duplicates Z: 89 57.345 2.227 0.783 0.545 0.932 0.568 CB 1.582 89 residues pruned to eliminate duplicates Z: 69 45.548 2.162 0.769 0.570 0.897 0.529 CB 1.505 69 residues pruned to eliminate duplicates Z: 82 66.900 2.293 0.902 0.599 0.951 0.617 CB 1.632 82 residues pruned to eliminate duplicates Z: 16 8.668 1.864 0.374 0.235 0.867 0.400 CB 1.372 16 residues pruned to eliminate duplicates Z: 74 58.858 2.291 0.765 0.606 0.932 0.534 CB 1.654 74 residues pruned to eliminate duplicates Z: 84 61.947 2.251 0.891 0.591 0.940 0.542 CB 1.558 84 residues pruned to eliminate duplicates Z: 66 48.913 2.215 0.695 0.603 0.908 0.523 CB 1.615 59 residues pruned to eliminate duplicates Z: 13 13.458 1.954 0.397 0.779 1.000 0.917 CB 1.113 13 residues pruned to eliminate duplicates Z: 89 66.568 2.228 0.935 0.560 0.966 0.557 CB 1.608 88 residues pruned to eliminate duplicates Z: 12 14.721 2.064 0.283 0.824 1.000 0.818 CB 1.265 12 residues pruned to eliminate duplicates Z: 83 61.399 2.253 0.867 0.592 0.927 0.622 CB 1.592 83 residues pruned to eliminate duplicates Z: 63 54.199 2.285 0.775 0.633 0.919 0.565 CB 1.629 63 residues pruned to eliminate duplicates Z: 76 47.594 2.206 0.802 0.485 0.907 0.613 CB 1.548 76 residues pruned to eliminate duplicates Z: 78 56.136 2.251 0.842 0.525 0.948 0.675 CB 1.588 78 residues pruned to eliminate duplicates Z: 81 63.667 2.275 0.839 0.608 0.950 0.512 CB 1.617 81 residues pruned to eliminate duplicates Z: 82 66.346 2.300 0.800 0.606 0.963 0.556 CB 1.672 82 residues pruned to eliminate duplicates Z: 30 34.905 2.253 0.805 0.613 0.966 0.552 CB 1.483 30 residues pruned to eliminate duplicates Z: 43 32.202 2.189 0.531 0.505 0.952 0.690 CB 1.550 43 residues pruned to eliminate duplicates Z: 81 66.350 2.321 0.852 0.597 0.950 0.600 CB 1.656 81 residues pruned to eliminate duplicates Z: 42 47.740 2.240 1.036 0.620 0.976 0.585 CB 1.495 42 residues pruned to eliminate duplicates Z: 23 23.929 2.191 0.914 0.428 0.864 0.500 CB 1.517 23 residues pruned to eliminate duplicates Z: 41 49.969 2.306 0.976 0.615 0.950 0.675 CB 1.637 41 residues pruned to eliminate duplicates Z: 82 64.542 2.283 0.826 0.590 0.963 0.543 CB 1.639 82 residues pruned to eliminate duplicates Z: 117 69.475 2.240 0.826 0.549 0.940 0.543 CB 1.600 117 residues pruned to eliminate duplicates Z: 54 39.155 2.159 0.845 0.453 0.943 0.491 CB 1.502 54 residues pruned to eliminate duplicates Z: 77 56.430 2.236 0.825 0.538 0.974 0.645 CB 1.569 77 residues pruned to eliminate duplicates Z: 83 56.916 2.204 0.869 0.582 0.902 0.402 CB 1.562 83 residues pruned to eliminate duplicates Z: 33 32.980 2.201 0.873 0.547 0.938 0.531 CB 1.441 33 residues pruned to eliminate duplicates Z: 32 35.088 2.241 0.790 0.576 0.968 0.581 CB 1.509 32 residues pruned to eliminate duplicates Z: 81 59.651 2.282 0.764 0.591 0.938 0.500 CB 1.619 81 residues pruned to eliminate duplicates Z: 83 60.515 2.251 0.828 0.575 0.939 0.537 CB 1.610 83 residues pruned to eliminate duplicates Z: 77 54.069 2.210 0.879 0.520 0.961 0.711 CB 1.525 77 residues pruned to eliminate duplicates Z: 83 57.185 2.275 0.713 0.568 0.939 0.488 CB 1.617 83 residues pruned to eliminate duplicates Z: 68 41.787 2.182 0.764 0.433 0.925 0.567 CB 1.537 68 residues pruned to eliminate duplicates Z: 29 20.652 2.082 0.726 0.474 0.893 0.536 CB 1.248 29 residues pruned to eliminate duplicates Z: 49 46.714 2.274 0.763 0.596 0.917 0.604 CA 1.675 27 residues pruned to eliminate duplicates Z: 26 36.982 2.246 0.741 0.735 0.920 0.720 CA 1.665 26 residues pruned to eliminate duplicates Z: 53 53.859 2.302 0.872 0.591 0.942 0.615 CA 1.686 53 residues pruned to eliminate duplicates Z: 82 57.862 2.271 0.762 0.578 0.914 0.667 CB 1.632 82 residues pruned to eliminate duplicates Z: 63 51.990 2.279 0.686 0.619 0.935 0.597 CA 1.641 63 residues pruned to eliminate duplicates Z: 80 59.655 2.316 0.705 0.596 0.911 0.608 CB 1.702 80 residues pruned to eliminate duplicates Z: 49 53.437 2.370 0.759 0.634 0.938 0.521 CA 1.741 49 residues pruned to eliminate duplicates Z: 112 67.585 2.248 0.784 0.570 0.919 0.577 CB 1.627 112 residues pruned to eliminate duplicates Z: 63 51.874 2.259 0.775 0.625 0.903 0.581 CB 1.618 63 residues pruned to eliminate duplicates Z: 84 51.487 2.205 0.797 0.523 0.855 0.602 CA 1.630 84 residues pruned to eliminate duplicates Z: 25 43.031 2.371 0.929 0.791 0.958 0.667 CA 1.552 25 residues pruned to eliminate duplicates Z: 79 59.003 2.294 0.854 0.559 0.885 0.577 CB 1.677 79 residues pruned to eliminate duplicates Z: 52 50.320 2.308 0.742 0.624 0.922 0.647 CA 1.692 52 residues pruned to eliminate duplicates Z: 52 44.174 2.277 0.635 0.598 0.922 0.569 CB 1.643 52 residues pruned to eliminate duplicates Z: 54 47.952 2.258 0.730 0.593 0.925 0.623 CA 1.668 54 residues pruned to eliminate duplicates Z: 82 60.606 2.270 0.744 0.594 0.938 0.617 CB 1.657 82 residues pruned to eliminate duplicates Z: 82 60.931 2.283 0.752 0.613 0.951 0.679 CB 1.600 31 residues pruned to eliminate duplicates Z: 21 45.138 2.453 0.795 0.936 0.900 0.550 CA 1.773 21 residues pruned to eliminate duplicates Z: 87 58.612 2.233 0.848 0.551 0.930 0.558 CB 1.567 87 residues pruned to eliminate duplicates Z: 75 51.589 2.261 0.818 0.519 0.932 0.554 CB 1.536 75 residues pruned to eliminate duplicates Z: 67 45.040 2.235 0.781 0.436 0.924 0.652 CB 1.611 67 residues pruned to eliminate duplicates Z: 80 61.749 2.271 0.885 0.571 0.949 0.582 CB 1.596 80 residues pruned to eliminate duplicates Z: 94 73.248 2.297 0.873 0.613 0.968 0.527 CB 1.638 95 residues pruned to eliminate duplicates Z: 6 6.395 1.675 1.613 0.315 1.000 0.600 CA 0.801 6 residues pruned to eliminate duplicates Z: 76 54.089 2.262 0.819 0.535 0.933 0.653 CB 1.570 77 residues pruned to eliminate duplicates Z: 6 5.103 1.653 1.045 0.240 0.800 0.600 CA 1.140 6 residues pruned to eliminate duplicates Z: 49 44.868 2.218 0.856 0.458 0.979 0.667 CA 1.678 49 residues pruned to eliminate duplicates Z: 47 47.825 2.259 0.863 0.485 0.978 0.565 CB 1.738 46 residues pruned to eliminate duplicates Z: 8 6.575 1.552 0.939 0.466 0.857 0.429 CA 0.997 8 residues pruned to eliminate duplicates Z: 127 76.615 2.273 0.845 0.555 0.944 0.540 CB 1.634 127 residues pruned to eliminate duplicates Z: 81 48.014 2.224 0.694 0.511 0.925 0.688 CB 1.523 81 residues pruned to eliminate duplicates Z: 27 39.951 2.331 0.963 0.595 0.962 0.808 CB 1.627 27 residues pruned to eliminate duplicates Z: 85 53.714 2.235 0.782 0.491 0.952 0.595 CB 1.559 85 residues pruned to eliminate duplicates Z: 60 45.214 2.194 0.896 0.472 0.932 0.508 CB 1.561 60 residues pruned to eliminate duplicates Z: 77 55.539 2.256 0.810 0.535 0.921 0.592 CB 1.637 77 residues pruned to eliminate duplicates Z: 130 75.915 2.258 0.844 0.555 0.953 0.519 CB 1.595 130 residues pruned to eliminate duplicates Z: 63 50.208 2.240 0.875 0.562 0.968 0.677 CB 1.477 63 residues pruned to eliminate duplicates Z: 31 38.361 2.277 0.972 0.481 0.933 0.600 CA 1.704 31 residues pruned to eliminate duplicates Z: 31 37.445 2.304 0.940 0.483 0.967 0.600 CB 1.611 31 residues pruned to eliminate duplicates Z: 77 60.359 2.266 0.841 0.547 0.974 0.724 CB 1.629 77 residues pruned to eliminate duplicates Z: 129 79.551 2.269 0.835 0.553 0.977 0.617 CB 1.642 129 residues pruned to eliminate duplicates Z: 61 51.965 2.257 0.819 0.559 0.983 0.667 CB 1.569 61 residues pruned to eliminate duplicates Z: 35 25.193 2.135 0.856 0.359 0.853 0.529 CB 1.489 35 residues pruned to eliminate duplicates Z: 60 52.481 2.234 0.851 0.577 0.966 0.695 CB 1.588 60 residues pruned to eliminate duplicates Z: 48 51.653 2.268 0.950 0.520 0.979 0.681 CB 1.707 48 residues pruned to eliminate duplicates Z: 6 3.540 1.594 0.230 0.437 1.000 0.400 CB 0.862 6 residues pruned to eliminate duplicates Z: 80 47.052 2.234 0.769 0.506 0.861 0.557 CB 1.547 80 residues pruned to eliminate duplicates Z: 125 78.129 2.278 0.881 0.559 0.935 0.613 CB 1.653 125 residues pruned to eliminate duplicates Z: 32 28.860 2.145 0.768 0.397 0.903 0.613 CB 1.688 32 residues pruned to eliminate duplicates Z: 128 77.377 2.251 0.905 0.532 0.961 0.583 CB 1.616 128 residues pruned to eliminate duplicates Z: 105 60.895 2.244 0.719 0.513 0.942 0.615 CB 1.621 105 residues pruned to eliminate duplicates Z: 37 33.427 2.171 0.814 0.466 0.917 0.722 CB 1.598 37 residues pruned to eliminate duplicates Z: 30 27.511 2.189 0.740 0.398 0.862 0.483 CB 1.732 30 residues pruned to eliminate duplicates Z: 127 79.901 2.286 0.860 0.557 0.960 0.587 CB 1.649 127 residues pruned to eliminate duplicates Z: 78 51.687 2.206 0.794 0.507 0.935 0.597 CB 1.581 78 residues pruned to eliminate duplicates Z: 16 25.574 2.283 0.805 0.518 0.933 0.733 CA 1.687 16 residues pruned to eliminate duplicates Z: 15 21.731 2.209 0.823 0.444 0.857 0.571 CA 1.783 15 residues pruned to eliminate duplicates Z: 16 25.112 2.252 0.872 0.447 0.867 0.800 CA 1.873 16 residues pruned to eliminate duplicates Z: 16 29.548 2.259 0.881 0.523 1.000 0.733 CA 1.755 16 residues pruned to eliminate duplicates Z: 16 28.276 2.225 0.923 0.536 0.933 0.867 CA 1.765 16 residues pruned to eliminate duplicates Z: 15 26.775 2.170 0.972 0.510 0.929 0.786 CA 1.784 15 residues pruned to eliminate duplicates Z: 15 27.394 2.288 0.759 0.542 1.000 0.786 CA 1.746 15 residues pruned to eliminate duplicates Z: 126 81.454 2.277 0.925 0.581 0.952 0.632 CB 1.616 126 residues pruned to eliminate duplicates Z: 77 57.194 2.243 0.809 0.561 0.961 0.697 CB 1.586 77 residues pruned to eliminate duplicates Z: 23 32.358 2.260 1.034 0.490 0.909 0.545 CB 1.667 23 residues pruned to eliminate duplicates Z: 85 63.074 2.264 0.877 0.579 0.917 0.512 CB 1.637 85 residues pruned to eliminate duplicates Z: 127 80.797 2.279 0.999 0.516 0.913 0.595 CB 1.704 126 residues pruned to eliminate duplicates Z: 6 7.411 2.380 0.788 0.195 0.800 0.800 CA 1.401 6 residues pruned to eliminate duplicates Z: 84 66.588 2.303 0.889 0.575 0.940 0.602 CA 1.663 84 residues pruned to eliminate duplicates Z: 78 65.093 2.257 0.943 0.548 0.948 0.519 CB 1.702 78 residues pruned to eliminate duplicates Z: 42 45.996 2.230 0.884 0.604 0.927 0.707 CB 1.670 42 residues pruned to eliminate duplicates Z: 30 42.778 2.279 0.979 0.590 0.966 0.655 CB 1.674 30 residues pruned to eliminate duplicates Z: 84 65.137 2.302 0.918 0.562 0.940 0.663 CB 1.623 84 residues pruned to eliminate duplicates Z: 31 25.994 2.094 0.874 0.429 0.900 0.567 CB 1.446 31 residues pruned to eliminate duplicates Z: 126 83.021 2.314 0.905 0.539 0.960 0.552 CB 1.689 126 residues pruned to eliminate duplicates Z: 77 56.709 2.267 0.815 0.503 0.908 0.553 CB 1.736 77 residues pruned to eliminate duplicates Z: 80 59.763 2.281 0.844 0.556 0.937 0.494 CB 1.616 80 residues pruned to eliminate duplicates Z: 62 45.415 2.262 0.772 0.542 0.902 0.623 CA 1.544 62 residues pruned to eliminate duplicates Z: 53 51.624 2.320 0.859 0.596 0.942 0.654 CA 1.608 53 residues pruned to eliminate duplicates Z: 57 49.169 2.260 0.845 0.564 0.929 0.679 CA 1.595 57 residues pruned to eliminate duplicates Z: 82 65.310 2.322 0.820 0.612 0.938 0.728 CB 1.646 82 residues pruned to eliminate duplicates Z: 82 55.374 2.277 0.695 0.582 0.926 0.642 CA 1.592 82 residues pruned to eliminate duplicates Z: 55 45.131 2.307 0.648 0.595 0.926 0.574 CA 1.594 55 residues pruned to eliminate duplicates Z: 128 83.161 2.304 0.922 0.548 0.945 0.661 CA 1.682 129 residues pruned to eliminate duplicates Z: 23 39.786 2.273 0.846 0.883 1.000 0.727 CA 1.462 23 residues pruned to eliminate duplicates Z: 49 53.490 2.372 0.786 0.630 0.958 0.562 CA 1.682 49 residues pruned to eliminate duplicates Z: 52 51.230 2.340 0.792 0.591 0.941 0.549 CB 1.666 52 residues pruned to eliminate duplicates Z: 49 54.299 2.348 0.882 0.607 0.979 0.625 CA 1.637 49 residues pruned to eliminate duplicates Z: 52 52.907 2.347 0.856 0.592 0.941 0.490 CA 1.655 52 residues pruned to eliminate duplicates Z: 110 69.454 2.251 0.930 0.542 0.917 0.569 CB 1.602 110 residues pruned to eliminate duplicates Z: 84 60.846 2.268 0.832 0.587 0.892 0.590 CB 1.659 84 residues pruned to eliminate duplicates Z: 83 59.268 2.281 0.816 0.567 0.902 0.634 CB 1.641 83 residues pruned to eliminate duplicates Z: 51 50.952 2.345 0.802 0.585 0.940 0.600 CB 1.671 50 residues pruned to eliminate duplicates Z: 22 48.738 2.380 0.951 0.903 0.952 0.619 CA 1.713 22 residues pruned to eliminate duplicates Z: 48 53.261 2.339 0.904 0.610 0.936 0.532 CB 1.679 48 residues pruned to eliminate duplicates Z: 54 53.972 2.304 0.874 0.603 0.962 0.472 CB 1.618 54 residues pruned to eliminate duplicates Z: 50 56.696 2.321 0.922 0.612 0.959 0.571 CB 1.703 50 residues pruned to eliminate duplicates Z: 69 59.243 2.279 0.738 0.622 0.956 0.588 CA 1.691 69 residues pruned to eliminate duplicates Z: 54 50.842 2.312 0.863 0.589 0.943 0.434 CB 1.578 54 residues pruned to eliminate duplicates Z: 52 58.911 2.355 0.933 0.621 0.961 0.569 CA 1.683 52 residues pruned to eliminate duplicates Z: 56 47.721 2.265 0.817 0.576 0.891 0.473 CB 1.631 56 residues pruned to eliminate duplicates Z: 53 49.519 2.291 0.874 0.585 0.904 0.577 CB 1.630 53 residues pruned to eliminate duplicates Z: 84 61.020 2.269 0.792 0.565 0.916 0.614 CA 1.689 84 residues pruned to eliminate duplicates Z: 78 56.165 2.284 0.854 0.568 0.883 0.481 CB 1.602 78 residues pruned to eliminate duplicates Z: 53 52.882 2.321 0.920 0.609 0.904 0.442 CB 1.642 53 residues pruned to eliminate duplicates Z: 64 57.820 2.268 0.843 0.626 0.952 0.556 CA 1.626 64 residues pruned to eliminate duplicates Z: 81 59.575 2.295 0.790 0.584 0.900 0.512 CB 1.661 81 residues pruned to eliminate duplicates Z: 49 51.823 2.315 0.898 0.623 0.917 0.458 CA 1.654 49 residues pruned to eliminate duplicates Z: 91 66.756 2.274 0.853 0.570 0.944 0.544 CB 1.653 91 residues pruned to eliminate duplicates Z: 53 46.538 2.274 0.791 0.582 0.904 0.404 CB 1.619 53 residues pruned to eliminate duplicates Z: 46 53.912 2.369 0.966 0.651 0.933 0.644 CA 1.606 46 residues pruned to eliminate duplicates Z: 48 52.926 2.304 0.948 0.630 0.915 0.426 CA 1.664 48 residues pruned to eliminate duplicates Z: 53 52.546 2.302 0.860 0.608 0.942 0.481 CA 1.630 53 residues pruned to eliminate duplicates Z: 28 29.610 2.245 0.722 0.434 1.000 0.630 CB 1.578 28 residues pruned to eliminate duplicates Z: 53 56.173 2.322 0.966 0.612 0.942 0.538 CB 1.628 53 residues pruned to eliminate duplicates Z: 27 32.897 2.362 0.733 0.471 0.962 0.577 CB 1.688 27 residues pruned to eliminate duplicates Z: 65 54.528 2.254 0.780 0.605 0.984 0.609 CA 1.562 65 residues pruned to eliminate duplicates Z: 55 48.208 2.278 0.844 0.548 0.926 0.407 CA 1.610 55 residues pruned to eliminate duplicates Z: 58 45.117 2.185 0.919 0.460 0.930 0.561 CB 1.597 58 residues pruned to eliminate duplicates Z: 122 69.594 2.258 0.869 0.510 0.901 0.645 CB 1.647 122 residues pruned to eliminate duplicates Z: 46 58.085 2.369 1.006 0.649 0.956 0.511 CA 1.659 46 residues pruned to eliminate duplicates Z: 51 59.980 2.371 0.935 0.605 0.980 0.520 CA 1.707 52 residues pruned to eliminate duplicates Z: 6 5.535 2.005 0.229 0.299 0.800 0.600 N 1.571 6 residues pruned to eliminate duplicates Z: 53 49.346 2.317 0.801 0.608 0.904 0.462 CB 1.638 53 residues pruned to eliminate duplicates Z: 103 65.255 2.243 0.784 0.500 0.951 0.647 CB 1.699 103 residues pruned to eliminate duplicates Z: 81 66.749 2.327 0.850 0.590 0.950 0.625 CB 1.674 81 residues pruned to eliminate duplicates Z: 12 11.361 2.116 0.573 0.377 0.818 0.364 CB 1.434 12 residues pruned to eliminate duplicates Z: 79 63.503 2.286 0.884 0.588 0.923 0.590 CB 1.662 53 residues pruned to eliminate duplicates Z: 13 18.950 2.053 0.455 0.773 1.000 0.833 CB 1.439 13 residues pruned to eliminate duplicates Z: 127 85.207 2.313 0.906 0.542 0.960 0.619 CA 1.721 127 residues pruned to eliminate duplicates Z: 128 75.227 2.259 0.900 0.515 0.913 0.543 CB 1.678 128 residues pruned to eliminate duplicates Z: 80 70.084 2.339 0.912 0.596 0.937 0.557 CB 1.717 80 residues pruned to eliminate duplicates Z: 82 64.537 2.294 0.867 0.592 0.938 0.519 CB 1.634 82 residues pruned to eliminate duplicates Z: 127 84.513 2.315 0.903 0.550 0.944 0.571 CB 1.723 127 residues pruned to eliminate duplicates Z: 64 59.151 2.294 0.874 0.658 0.921 0.444 CB 1.626 64 residues pruned to eliminate duplicates Z: 33 32.699 2.210 0.867 0.505 0.844 0.625 CB 1.652 33 residues pruned to eliminate duplicates Z: 83 62.116 2.285 0.851 0.576 0.927 0.549 CB 1.627 83 residues pruned to eliminate duplicates Z: 105 60.515 2.245 0.741 0.490 0.923 0.625 CB 1.663 105 residues pruned to eliminate duplicates Z: 38 34.163 2.205 0.798 0.522 0.919 0.595 CB 1.508 38 residues pruned to eliminate duplicates Z: 59 43.527 2.244 0.715 0.498 0.914 0.621 CB 1.629 31 residues pruned to eliminate duplicates Z: 6 11.607 1.978 0.918 0.468 1.000 0.400 CA 1.414 6 residues pruned to eliminate duplicates Z: 47 51.477 2.309 0.927 0.538 0.935 0.717 CA 1.758 47 residues pruned to eliminate duplicates Z: 49 48.524 2.257 0.940 0.499 0.958 0.604 CA 1.671 49 residues pruned to eliminate duplicates Z: 51 51.114 2.279 1.023 0.482 0.920 0.580 CA 1.735 51 residues pruned to eliminate duplicates Z: 99 61.374 2.263 0.858 0.473 0.888 0.582 CA 1.707 99 residues pruned to eliminate duplicates Z: 49 47.405 2.252 0.854 0.521 0.938 0.688 CB 1.712 49 residues pruned to eliminate duplicates Z: 48 51.413 2.291 0.930 0.484 0.957 0.766 CB 1.800 48 residues pruned to eliminate duplicates Z: 128 83.365 2.308 0.923 0.550 0.937 0.567 CB 1.694 128 residues pruned to eliminate duplicates Z: 48 51.132 2.292 0.978 0.503 0.957 0.681 CB 1.714 48 residues pruned to eliminate duplicates Z: 6 5.083 1.686 1.281 0.252 0.800 0.400 CA 0.983 6 residues pruned to eliminate duplicates Z: 47 52.271 2.340 0.909 0.492 0.957 0.696 CB 1.818 47 residues pruned to eliminate duplicates Z: 27 40.600 2.274 0.958 0.535 1.000 0.654 CB 1.727 27 residues pruned to eliminate duplicates Z: 128 81.913 2.321 0.884 0.573 0.906 0.575 CB 1.710 128 residues pruned to eliminate duplicates Z: 39 45.618 2.344 0.917 0.465 0.947 0.711 CA 1.801 39 residues pruned to eliminate duplicates Z: 91 62.761 2.301 0.752 0.575 0.933 0.578 CB 1.636 91 residues pruned to eliminate duplicates Z: 48 49.828 2.292 0.925 0.490 0.936 0.617 CB 1.778 48 residues pruned to eliminate duplicates Z: 126 81.565 2.292 0.966 0.531 0.944 0.600 CB 1.663 102 residues pruned to eliminate duplicates Z: 6 3.639 1.659 0.770 0.292 0.800 0.600 CA 0.875 6 residues pruned to eliminate duplicates Z: 33 36.146 2.134 0.963 0.483 0.969 0.719 CA 1.603 33 residues pruned to eliminate duplicates Z: 39 41.006 2.275 0.974 0.430 0.921 0.658 CB 1.730 39 residues pruned to eliminate duplicates Z: 30 30.551 2.154 0.949 0.406 0.897 0.655 CB 1.664 30 residues pruned to eliminate duplicates Z: 78 61.309 2.259 0.909 0.519 0.948 0.623 CB 1.677 78 residues pruned to eliminate duplicates Z: 51 42.628 2.255 0.933 0.436 0.900 0.500 CB 1.642 51 residues pruned to eliminate duplicates Z: 46 46.595 2.337 0.806 0.474 0.956 0.622 CA 1.768 46 residues pruned to eliminate duplicates Z: 7 5.108 1.713 0.119 0.493 0.833 0.500 CA 1.315 7 residues pruned to eliminate duplicates Z: 47 48.416 2.315 0.940 0.487 0.913 0.674 CB 1.764 47 residues pruned to eliminate duplicates Z: 32 32.013 2.163 0.951 0.394 0.903 0.645 CB 1.688 32 residues pruned to eliminate duplicates Z: 30 29.736 2.173 0.898 0.399 0.862 0.552 CA 1.728 30 residues pruned to eliminate duplicates Z: 127 81.676 2.280 0.919 0.539 0.952 0.540 CB 1.682 127 residues pruned to eliminate duplicates Z: 136 77.885 2.269 0.837 0.541 0.926 0.637 CB 1.668 136 residues pruned to eliminate duplicates Z: 7 10.000 1.677 0.879 0.416 1.000 0.667 CA 1.415 7 residues pruned to eliminate duplicates Z: 31 27.992 2.132 0.810 0.350 0.900 0.567 CA 1.730 31 residues pruned to eliminate duplicates Z: 30 28.190 2.165 0.849 0.401 0.862 0.552 CA 1.683 30 residues pruned to eliminate duplicates Z: 62 47.288 2.221 0.916 0.462 0.902 0.623 CA 1.640 62 residues pruned to eliminate duplicates Z: 76 61.901 2.280 0.934 0.523 0.933 0.653 CB 1.698 76 residues pruned to eliminate duplicates Z: 31 32.296 2.156 1.007 0.405 0.900 0.633 CA 1.673 31 residues pruned to eliminate duplicates Z: 76 59.186 2.244 0.904 0.546 0.960 0.627 CB 1.592 76 residues pruned to eliminate duplicates Z: 17 28.156 2.303 1.037 0.493 0.875 0.812 CB 1.727 17 residues pruned to eliminate duplicates Z: 128 75.516 2.295 0.829 0.544 0.913 0.488 CB 1.674 128 residues pruned to eliminate duplicates Z: 48 42.079 2.266 0.800 0.429 0.915 0.489 CB 1.771 48 residues pruned to eliminate duplicates Z: 16 26.146 2.240 0.965 0.388 0.933 0.533 CA 1.850 16 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 77 B: 48 C: 78 D: 46 CC for partial structure against native data = 41.62 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.611, Connect. = 0.703 for dens.mod. cycle 1 = 0.302, Contrast = 0.696, Connect. = 0.733 for dens.mod. cycle 2 = 0.302, Contrast = 0.832, Connect. = 0.765 for dens.mod. cycle 3 = 0.302, Contrast = 0.848, Connect. = 0.767 for dens.mod. cycle 4 = 0.302, Contrast = 0.864, Connect. = 0.768 for dens.mod. cycle 5 = 0.302, Contrast = 0.869, Connect. = 0.770 for dens.mod. cycle 6 = 0.302, Contrast = 0.876, Connect. = 0.772 for dens.mod. cycle 7 = 0.302, Contrast = 0.878, Connect. = 0.773 for dens.mod. cycle 8 = 0.302, Contrast = 0.880, Connect. = 0.774 for dens.mod. cycle 9 = 0.302, Contrast = 0.880, Connect. = 0.775 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.41 - 3.48 - 3.03 - 2.74 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.01 0.728 0.790 0.744 0.719 0.732 0.737 0.702 0.652 0.602 0.582 0.855 0.910 0.888 0.867 0.879 0.877 0.836 0.777 0.722 0.690 N 2970 2963 2964 3047 2962 2925 2918 3227 2807 2834 Estimated mean FOM = 0.699 Pseudo-free CC = 71.73 % TimeTaking 167.68