null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:39:01 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: ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.ins Phases from ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.phi Native data from ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.hkl Listing output to ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.lst Phases output to ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.phs Poly-Ala trace output to ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 42952 Reflections read from file ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.phi 42952 Reflections read from file ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.hkl 42952 Unique data, highest resolution = 1.849 Angstroms Anisotropic scaling: intensities multiplied by 0.007623h^2 -0.000405k^2 -0.000077l^2 +0.000000kl +0.000000hl +0.000000hk 75 Reflections with d > 2.049 and 0 in range 2.049 > d > 1.849 added Density sharpening factor set to 0.98 Fourier grid = 64 x 256 x 60 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.720 = 0.300, Contrast = 0.366, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.436, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.523, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2167 peaks > 0.5 sigma used to seed fragment search Space for about 538 unique residues taking solvent into account 551 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 22.482 2.080 0.499 0.923 1.000 0.882 CB 1.230 B: 32 38.455 2.084 0.870 0.765 0.968 0.839 CB 1.447 C: 16 24.334 2.054 0.895 0.628 0.933 0.667 CA 1.533 D: 64 56.814 2.136 0.921 0.720 0.937 0.730 CB 1.527 48 residues pruned to eliminate duplicates E: 46 44.853 2.014 0.922 0.628 0.956 0.644 CB 1.603 16 residues pruned to eliminate duplicates F: 16 20.259 1.987 0.788 0.582 1.000 0.733 CB 1.361 G: 30 42.868 2.130 1.089 0.777 0.966 0.931 CB 1.451 31 residues pruned to eliminate duplicates H: 54 48.828 2.065 0.936 0.717 0.925 0.623 CB 1.492 46 residues pruned to eliminate duplicates I: 27 41.176 2.103 0.893 0.889 0.962 0.692 CB 1.519 27 residues pruned to eliminate duplicates J: 28 36.529 2.042 0.836 0.900 1.000 0.593 CB 1.339 K: 17 39.602 2.045 1.242 0.922 1.000 0.938 CB 1.519 L: 16 47.793 2.056 1.420 0.940 1.000 0.800 CB 1.724 17 residues pruned to eliminate duplicates M: 25 32.434 2.100 0.674 0.914 1.000 0.667 CB 1.332 26 residues pruned to eliminate duplicates N: 16 20.327 1.991 1.006 0.611 0.867 0.733 CB 1.365 16 residues pruned to eliminate duplicates O: 27 31.360 2.104 0.660 0.910 1.000 0.654 CB 1.249 27 residues pruned to eliminate duplicates P: 27 43.254 2.064 1.021 0.884 1.000 0.769 CB 1.470 27 residues pruned to eliminate duplicates Q: 17 32.617 2.060 0.994 0.941 1.000 0.688 CB 1.378 17 residues pruned to eliminate duplicates R: 26 35.961 2.145 0.722 0.922 1.000 0.640 CB 1.369 26 residues pruned to eliminate duplicates S: 15 22.771 1.983 0.996 0.641 0.929 0.786 CB 1.452 15 residues pruned to eliminate duplicates T: 41 36.860 2.049 0.972 0.625 0.925 0.725 CB 1.386 U: 18 24.208 2.120 0.436 0.911 1.000 0.882 CB 1.367 17 residues pruned to eliminate duplicates V: 109 67.057 2.101 0.812 0.649 0.963 0.676 CB 1.531 66 residues pruned to eliminate duplicates W: 52 49.338 2.154 0.987 0.721 0.922 0.765 CB 1.434 41 residues pruned to eliminate duplicates X: 17 34.207 1.978 0.879 0.934 1.000 0.812 CB 1.605 17 residues pruned to eliminate duplicates Y: 66 53.403 2.073 0.887 0.715 0.954 0.708 CB 1.460 66 residues pruned to eliminate duplicates Z: 17 35.120 2.066 0.928 0.911 1.000 0.875 CB 1.562 17 residues pruned to eliminate duplicates Z: 18 28.222 1.961 1.044 0.911 0.941 0.706 CB 1.286 18 residues pruned to eliminate duplicates Z: 28 37.068 2.091 0.794 0.868 1.000 0.778 CB 1.390 28 residues pruned to eliminate duplicates Z: 25 36.251 2.135 0.690 0.897 0.958 0.667 CB 1.532 25 residues pruned to eliminate duplicates Z: 12 22.114 1.866 1.023 0.736 1.000 0.727 CB 1.429 12 residues pruned to eliminate duplicates Z: 17 40.421 2.006 1.235 0.928 1.000 0.938 CB 1.579 17 residues pruned to eliminate duplicates Z: 24 17.611 1.951 0.767 0.543 0.870 0.652 CB 1.174 Z: 27 39.429 2.051 0.909 0.895 1.000 0.769 CB 1.416 27 residues pruned to eliminate duplicates Z: 10 15.855 2.028 0.413 0.710 1.000 0.556 CB 1.523 10 residues pruned to eliminate duplicates Z: 81 59.575 2.064 0.969 0.690 0.963 0.725 CB 1.431 79 residues pruned to eliminate duplicates Z: 13 22.976 2.131 0.704 0.853 1.000 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 27 42.954 2.056 1.092 0.879 1.000 0.615 CB 1.421 27 residues pruned to eliminate duplicates Z: 83 59.759 2.085 0.921 0.699 0.951 0.671 CB 1.445 81 residues pruned to eliminate duplicates Z: 56 53.810 2.091 1.099 0.689 0.909 0.727 CB 1.530 56 residues pruned to eliminate duplicates Z: 30 41.121 2.077 0.986 0.757 1.000 0.862 CB 1.472 30 residues pruned to eliminate duplicates Z: 12 20.531 2.085 1.143 0.489 0.909 0.727 CB 1.542 13 residues pruned to eliminate duplicates Z: 27 43.802 2.060 1.052 0.910 0.962 0.577 CB 1.499 27 residues pruned to eliminate duplicates Z: 10 6.482 1.895 0.407 0.416 0.778 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 80 59.102 2.104 0.894 0.667 0.911 0.722 CB 1.569 80 residues pruned to eliminate duplicates Z: 18 25.761 1.927 0.903 0.929 1.000 0.765 CB 1.193 18 residues pruned to eliminate duplicates Z: 18 35.211 2.024 1.163 0.902 1.000 0.706 CB 1.391 18 residues pruned to eliminate duplicates Z: 11 14.774 2.008 0.349 0.766 0.900 0.400 CB 1.515 11 residues pruned to eliminate duplicates Z: 26 46.121 2.171 0.899 0.904 1.000 0.880 CB 1.593 26 residues pruned to eliminate duplicates Z: 18 23.197 1.958 0.898 0.687 0.941 0.706 CB 1.355 16 residues pruned to eliminate duplicates Z: 11 13.973 1.882 0.429 0.856 0.900 0.500 CB 1.346 11 residues pruned to eliminate duplicates Z: 67 34.882 1.919 0.745 0.673 0.924 0.636 CB 1.183 30 residues pruned to eliminate duplicates Z: 16 39.272 2.096 0.999 0.944 1.000 0.933 CB 1.676 16 residues pruned to eliminate duplicates Z: 57 45.084 2.049 0.884 0.583 0.946 0.679 CB 1.522 57 residues pruned to eliminate duplicates Z: 27 35.497 2.037 0.931 0.852 0.923 0.615 CB 1.418 27 residues pruned to eliminate duplicates Z: 27 48.281 2.198 1.052 0.757 1.000 0.808 CB 1.670 27 residues pruned to eliminate duplicates Z: 27 47.338 2.102 1.192 0.736 0.962 0.846 CB 1.696 16 residues pruned to eliminate duplicates Z: 13 15.600 1.819 0.770 0.577 1.000 0.583 CB 1.299 13 residues pruned to eliminate duplicates Z: 27 34.862 2.059 0.767 0.861 0.962 0.654 CB 1.436 27 residues pruned to eliminate duplicates Z: 26 29.784 1.960 1.022 0.714 0.960 0.640 CB 1.290 26 residues pruned to eliminate duplicates Z: 27 28.120 1.931 0.952 0.722 0.962 0.846 CB 1.245 27 residues pruned to eliminate duplicates Z: 36 35.512 2.024 0.999 0.620 0.943 0.829 CB 1.406 36 residues pruned to eliminate duplicates Z: 28 25.997 2.078 0.575 0.854 0.963 0.667 CB 1.172 28 residues pruned to eliminate duplicates Z: 26 34.852 1.978 1.086 0.770 1.000 0.800 CB 1.331 26 residues pruned to eliminate duplicates Z: 27 37.283 2.059 0.850 0.861 0.962 0.808 CB 1.466 27 residues pruned to eliminate duplicates Z: 31 26.223 1.931 0.867 0.540 0.967 0.633 CB 1.321 4 residues pruned to eliminate duplicates Z: 46 50.417 2.077 1.122 0.667 0.911 0.756 CB 1.604 81 residues pruned to eliminate duplicates Z: 17 4.860 1.497 0.335 0.272 0.750 0.250 N 1.050 Z: 51 36.735 2.011 0.850 0.708 0.900 0.680 CB 1.285 51 residues pruned to eliminate duplicates Z: 42 37.435 2.045 0.939 0.645 0.976 0.659 CB 1.320 42 residues pruned to eliminate duplicates Z: 26 38.505 2.132 0.834 0.895 1.000 0.640 CB 1.412 26 residues pruned to eliminate duplicates Z: 44 40.503 2.069 0.789 0.732 0.930 0.628 CB 1.456 44 residues pruned to eliminate duplicates Z: 52 49.074 2.112 0.872 0.690 0.961 0.608 CB 1.520 52 residues pruned to eliminate duplicates Z: 30 41.916 2.113 1.042 0.763 0.966 0.759 CB 1.479 30 residues pruned to eliminate duplicates Z: 51 36.072 2.012 0.846 0.591 0.900 0.680 CB 1.399 51 residues pruned to eliminate duplicates Z: 16 19.677 1.842 0.745 0.916 1.000 0.800 CB 1.116 16 residues pruned to eliminate duplicates Z: 15 21.934 1.866 0.731 0.937 1.000 0.857 CB 1.263 15 residues pruned to eliminate duplicates Z: 26 32.056 2.118 0.632 0.894 0.920 0.600 CB 1.447 26 residues pruned to eliminate duplicates Z: 12 14.542 2.000 0.662 0.529 1.000 0.727 CB 1.282 Z: 11 8.571 1.772 0.620 0.521 0.900 0.500 CB 1.028 11 residues pruned to eliminate duplicates Z: 59 42.800 2.110 0.725 0.665 0.914 0.621 CB 1.451 59 residues pruned to eliminate duplicates Z: 18 22.794 1.922 0.915 0.915 0.941 0.471 CB 1.128 18 residues pruned to eliminate duplicates Z: 11 17.854 1.946 0.760 0.794 1.000 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 15 27.748 2.036 1.171 0.693 1.000 0.786 CB 1.406 15 residues pruned to eliminate duplicates Z: 16 27.339 2.059 1.117 0.674 0.933 0.667 CA 1.477 16 residues pruned to eliminate duplicates Z: 26 24.605 1.907 0.869 0.888 0.880 0.440 CB 1.130 26 residues pruned to eliminate duplicates Z: 20 29.947 2.084 0.883 0.872 0.947 0.895 CB 1.347 20 residues pruned to eliminate duplicates Z: 10 18.239 2.117 0.719 0.858 0.889 0.667 CB 1.384 10 residues pruned to eliminate duplicates Z: 14 23.417 1.912 0.801 0.843 1.000 0.615 CB 1.404 Z: 82 68.187 2.078 1.004 0.707 0.963 0.765 CB 1.565 60 residues pruned to eliminate duplicates Z: 17 30.954 2.136 0.700 0.937 1.000 0.875 CB 1.483 17 residues pruned to eliminate duplicates Z: 17 26.790 2.151 0.752 0.921 0.938 0.812 CB 1.334 17 residues pruned to eliminate duplicates Z: 31 38.152 2.111 0.847 0.673 0.967 0.867 CB 1.576 31 residues pruned to eliminate duplicates Z: 29 38.620 2.038 0.879 0.871 1.000 0.786 CB 1.390 29 residues pruned to eliminate duplicates Z: 12 10.364 1.772 0.663 0.461 0.909 0.545 CB 1.213 Z: 27 41.051 2.119 0.863 0.900 1.000 0.846 CB 1.457 27 residues pruned to eliminate duplicates Z: 8 12.602 1.833 0.636 0.858 0.857 0.714 CA 1.365 8 residues pruned to eliminate duplicates Z: 26 34.877 2.084 0.859 0.891 0.920 0.480 CB 1.407 26 residues pruned to eliminate duplicates Z: 79 45.550 1.997 0.799 0.614 0.936 0.615 CB 1.378 79 residues pruned to eliminate duplicates Z: 19 28.742 2.095 1.122 0.865 0.889 0.722 CB 1.256 19 residues pruned to eliminate duplicates Z: 42 47.138 2.109 0.911 0.784 1.000 0.756 CB 1.423 43 residues pruned to eliminate duplicates Z: 60 43.420 2.063 0.782 0.653 0.949 0.576 CB 1.405 60 residues pruned to eliminate duplicates Z: 41 41.436 2.130 0.763 0.757 0.975 0.650 CB 1.423 41 residues pruned to eliminate duplicates Z: 39 49.323 2.137 1.073 0.813 0.921 0.632 CB 1.494 39 residues pruned to eliminate duplicates Z: 19 13.637 1.875 0.703 0.430 0.833 0.611 CB 1.300 19 residues pruned to eliminate duplicates Z: 24 25.114 1.932 0.786 0.910 0.870 0.739 CB 1.238 24 residues pruned to eliminate duplicates Z: 16 34.298 2.226 1.033 0.940 1.000 0.867 CB 1.360 16 residues pruned to eliminate duplicates Z: 33 39.101 2.069 0.951 0.740 0.938 0.781 CB 1.473 33 residues pruned to eliminate duplicates Z: 15 21.765 1.826 1.021 0.938 1.000 0.929 CB 1.097 15 residues pruned to eliminate duplicates Z: 18 32.176 2.104 1.107 0.917 0.941 0.588 CB 1.320 18 residues pruned to eliminate duplicates Z: 25 25.761 1.940 0.905 0.909 0.917 0.667 CB 1.102 25 residues pruned to eliminate duplicates Z: 17 29.634 2.133 0.639 0.942 1.000 0.875 CB 1.470 17 residues pruned to eliminate duplicates Z: 15 24.092 1.908 1.020 0.948 0.929 0.357 CB 1.243 15 residues pruned to eliminate duplicates Z: 52 50.960 2.140 0.863 0.747 0.941 0.647 CB 1.526 52 residues pruned to eliminate duplicates Z: 16 20.911 1.764 0.854 0.922 1.000 0.933 CB 1.160 16 residues pruned to eliminate duplicates Z: 25 42.777 2.047 1.369 0.755 1.000 0.833 CB 1.435 26 residues pruned to eliminate duplicates Z: 9 5.661 1.899 0.357 0.171 0.875 0.625 CB 1.322 11 residues pruned to eliminate duplicates Z: 27 34.670 2.137 0.739 0.893 0.962 0.577 CB 1.366 27 residues pruned to eliminate duplicates Z: 10 12.826 1.913 0.672 0.818 0.889 0.556 CB 1.141 10 residues pruned to eliminate duplicates Z: 28 28.885 2.021 0.661 0.861 0.963 0.778 CB 1.263 28 residues pruned to eliminate duplicates Z: 70 55.646 2.090 1.058 0.611 0.942 0.710 CB 1.488 67 residues pruned to eliminate duplicates Z: 18 30.369 2.081 0.796 0.914 1.000 0.882 CB 1.394 18 residues pruned to eliminate duplicates Z: 27 51.613 2.223 1.166 0.753 1.000 0.885 CB 1.678 27 residues pruned to eliminate duplicates Z: 30 34.843 1.920 0.825 0.870 1.000 0.828 CB 1.348 30 residues pruned to eliminate duplicates Z: 41 44.023 2.122 0.890 0.773 0.975 0.750 CB 1.398 43 residues pruned to eliminate duplicates Z: 17 24.087 1.972 0.961 0.653 0.938 0.688 CB 1.440 17 residues pruned to eliminate duplicates Z: 14 23.168 1.887 1.146 0.943 1.000 0.769 CB 1.099 14 residues pruned to eliminate duplicates Z: 12 16.387 1.958 0.221 0.831 1.000 0.636 CA 1.552 12 residues pruned to eliminate duplicates Z: 84 56.756 2.048 0.885 0.683 0.964 0.675 CB 1.414 84 residues pruned to eliminate duplicates Z: 14 18.570 1.875 0.532 0.926 1.000 0.923 CB 1.258 14 residues pruned to eliminate duplicates Z: 17 17.584 1.715 0.435 0.943 1.000 0.938 CB 1.238 17 residues pruned to eliminate duplicates Z: 28 34.998 2.054 0.780 0.879 0.963 0.667 CB 1.388 28 residues pruned to eliminate duplicates Z: 27 42.852 2.057 1.064 0.892 0.962 0.731 CB 1.479 27 residues pruned to eliminate duplicates Z: 16 35.142 2.086 0.834 0.938 1.000 0.933 CB 1.649 16 residues pruned to eliminate duplicates Z: 28 44.386 2.062 1.168 0.725 0.963 0.889 CB 1.620 28 residues pruned to eliminate duplicates Z: 15 9.625 1.746 0.483 0.556 0.929 0.714 CB 1.013 15 residues pruned to eliminate duplicates Z: 56 42.089 2.019 0.986 0.602 0.927 0.600 CB 1.385 56 residues pruned to eliminate duplicates Z: 29 35.564 2.082 0.749 0.736 1.000 0.643 CB 1.493 29 residues pruned to eliminate duplicates Z: 27 28.844 2.074 0.778 0.895 0.885 0.500 CB 1.244 27 residues pruned to eliminate duplicates Z: 15 19.269 1.838 0.936 0.923 0.929 0.786 CB 1.095 15 residues pruned to eliminate duplicates Z: 28 34.946 2.012 0.856 0.850 0.963 0.519 CB 1.386 28 residues pruned to eliminate duplicates Z: 27 25.596 1.861 0.774 0.873 0.923 0.615 CB 1.200 27 residues pruned to eliminate duplicates Z: 28 43.704 2.049 1.000 0.900 1.000 0.815 CB 1.466 28 residues pruned to eliminate duplicates Z: 11 13.876 1.927 0.459 0.800 1.000 0.800 CB 1.200 11 residues pruned to eliminate duplicates Z: 18 26.225 2.034 0.438 0.916 1.000 0.882 CA 1.535 18 residues pruned to eliminate duplicates Z: 27 24.334 2.084 0.407 0.900 0.962 0.500 CB 1.209 27 residues pruned to eliminate duplicates Z: 18 35.015 2.124 1.260 0.935 0.941 0.765 CB 1.310 18 residues pruned to eliminate duplicates Z: 18 39.052 2.032 1.144 0.889 1.000 0.765 CB 1.565 18 residues pruned to eliminate duplicates Z: 17 12.296 1.932 0.702 0.406 0.812 0.562 CB 1.270 18 residues pruned to eliminate duplicates Z: 14 19.952 1.999 1.068 0.628 0.769 0.615 CB 1.542 14 residues pruned to eliminate duplicates Z: 27 26.912 1.837 0.746 0.853 1.000 0.615 CB 1.217 27 residues pruned to eliminate duplicates Z: 28 37.424 2.072 0.885 0.871 0.926 0.778 CB 1.452 28 residues pruned to eliminate duplicates Z: 28 55.073 2.191 1.267 0.768 1.000 0.889 CA 1.682 28 residues pruned to eliminate duplicates Z: 25 28.453 1.928 0.896 0.699 0.917 0.833 CB 1.446 25 residues pruned to eliminate duplicates Z: 17 22.283 1.971 0.823 0.919 0.938 0.812 CB 1.165 17 residues pruned to eliminate duplicates Z: 27 20.245 1.876 0.766 0.507 0.923 0.731 CB 1.290 27 residues pruned to eliminate duplicates Z: 16 27.007 2.075 0.754 0.915 1.000 0.933 CB 1.354 16 residues pruned to eliminate duplicates Z: 11 19.614 2.082 0.709 0.763 0.900 0.400 CB 1.534 11 residues pruned to eliminate duplicates Z: 42 44.169 2.088 0.880 0.735 0.951 0.707 CB 1.496 42 residues pruned to eliminate duplicates Z: 8 3.490 1.527 0.193 0.310 0.714 0.286 N 1.252 6 residues pruned to eliminate duplicates Z: 9 8.920 1.767 0.573 0.603 0.875 0.625 CB 1.176 9 residues pruned to eliminate duplicates Z: 55 48.957 2.086 0.929 0.690 0.926 0.741 CB 1.503 55 residues pruned to eliminate duplicates Z: 16 9.295 1.880 0.478 0.403 0.867 0.533 CB 1.104 16 residues pruned to eliminate duplicates Z: 18 27.930 2.065 0.859 0.923 0.941 0.765 CB 1.318 18 residues pruned to eliminate duplicates Z: 113 69.858 1.987 1.045 0.652 0.964 0.696 CB 1.462 154 residues pruned to eliminate duplicates Z: 20 30.880 2.063 0.775 0.846 0.947 0.895 CB 1.517 20 residues pruned to eliminate duplicates Z: 17 30.377 2.140 0.787 0.947 1.000 0.875 CB 1.373 17 residues pruned to eliminate duplicates Z: 9 17.038 2.084 0.658 0.773 0.875 0.750 CB 1.566 9 residues pruned to eliminate duplicates Z: 11 19.065 2.034 1.013 0.649 0.900 0.800 CB 1.424 11 residues pruned to eliminate duplicates Z: 19 22.289 2.089 0.702 0.908 0.833 0.722 CB 1.259 Z: 17 21.689 1.944 0.712 0.875 1.000 0.562 CB 1.185 17 residues pruned to eliminate duplicates Z: 10 21.231 2.141 0.796 0.824 0.889 0.889 CB 1.564 Z: 18 25.187 2.093 0.840 0.925 0.882 0.824 CB 1.262 18 residues pruned to eliminate duplicates Z: 12 17.853 2.053 0.802 0.527 0.909 0.909 CB 1.559 12 residues pruned to eliminate duplicates Z: 25 33.662 2.162 0.620 0.926 0.958 0.917 CB 1.435 28 residues pruned to eliminate duplicates Z: 21 28.620 2.136 0.617 0.892 0.950 0.700 CB 1.401 21 residues pruned to eliminate duplicates Z: 10 8.615 1.913 0.581 0.760 0.667 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 47 53.073 2.039 1.178 0.686 0.935 0.739 CB 1.589 47 residues pruned to eliminate duplicates Z: 19 32.803 2.091 0.924 0.935 0.944 0.833 CB 1.418 19 residues pruned to eliminate duplicates Z: 17 39.678 2.035 1.134 0.924 1.000 0.875 CB 1.605 17 residues pruned to eliminate duplicates Z: 42 41.706 2.109 0.902 0.756 0.927 0.683 CB 1.395 27 residues pruned to eliminate duplicates Z: 25 23.135 1.871 0.912 0.866 0.917 0.667 CB 1.054 25 residues pruned to eliminate duplicates Z: 79 57.528 2.048 0.922 0.663 0.936 0.705 CB 1.521 79 residues pruned to eliminate duplicates Z: 16 24.814 1.813 1.074 0.930 0.933 0.800 CB 1.277 16 residues pruned to eliminate duplicates Z: 16 41.113 2.082 1.176 0.944 1.000 0.867 CB 1.623 16 residues pruned to eliminate duplicates Z: 39 29.265 1.977 0.714 0.747 0.895 0.711 CB 1.255 39 residues pruned to eliminate duplicates Z: 18 38.898 2.018 1.250 0.880 1.000 0.824 CB 1.506 18 residues pruned to eliminate duplicates Z: 17 17.307 1.948 0.649 0.550 0.938 0.500 CB 1.369 17 residues pruned to eliminate duplicates Z: 16 15.185 1.849 0.214 0.944 1.000 1.000 CB 1.209 16 residues pruned to eliminate duplicates Z: 14 20.672 1.877 0.948 0.939 1.000 0.923 CB 1.089 14 residues pruned to eliminate duplicates Z: 16 32.601 2.128 1.013 0.923 1.000 0.533 CB 1.381 16 residues pruned to eliminate duplicates Z: 28 32.755 1.994 0.711 0.892 0.889 0.593 CB 1.493 28 residues pruned to eliminate duplicates Z: 47 54.682 2.030 1.139 0.692 0.978 0.739 CB 1.593 47 residues pruned to eliminate duplicates Z: 8 8.295 1.822 0.316 0.446 1.000 0.571 CB 1.382 7 residues pruned to eliminate duplicates Z: 17 19.190 1.935 0.836 0.636 0.875 0.625 CB 1.359 17 residues pruned to eliminate duplicates Z: 20 13.102 1.789 0.676 0.409 0.842 0.368 CB 1.310 15 residues pruned to eliminate duplicates Z: 29 33.518 2.022 0.717 0.853 0.964 0.714 CB 1.399 29 residues pruned to eliminate duplicates Z: 12 3.454 1.605 0.444 0.209 0.727 0.545 CB 0.871 8 residues pruned to eliminate duplicates Z: 26 34.493 1.973 1.068 0.765 0.960 0.760 CB 1.392 26 residues pruned to eliminate duplicates Z: 19 19.508 1.789 0.620 0.815 1.000 0.556 CB 1.206 19 residues pruned to eliminate duplicates Z: 26 43.140 2.131 1.005 0.866 1.000 0.840 CB 1.478 26 residues pruned to eliminate duplicates Z: 15 15.026 1.886 0.932 0.566 0.786 0.643 CB 1.316 15 residues pruned to eliminate duplicates Z: 18 24.098 1.890 0.819 0.861 1.000 0.765 CB 1.249 18 residues pruned to eliminate duplicates Z: 14 21.917 2.099 0.898 0.486 0.923 0.769 CA 1.676 14 residues pruned to eliminate duplicates Z: 19 14.758 1.839 0.779 0.435 0.889 0.556 CB 1.280 21 residues pruned to eliminate duplicates Z: 10 13.368 2.001 0.383 0.828 0.889 0.778 CB 1.364 10 residues pruned to eliminate duplicates Z: 26 24.145 1.843 0.755 0.861 0.920 0.720 CB 1.192 26 residues pruned to eliminate duplicates Z: 26 21.071 1.871 0.717 0.557 0.960 0.760 CB 1.293 26 residues pruned to eliminate duplicates Z: 28 41.418 2.049 1.149 0.715 0.926 0.815 CB 1.609 28 residues pruned to eliminate duplicates Z: 16 34.091 2.010 1.282 0.929 0.933 0.600 CB 1.439 16 residues pruned to eliminate duplicates Z: 17 7.109 1.558 0.494 0.385 0.750 0.250 CB 1.150 17 residues pruned to eliminate duplicates Z: 26 40.104 2.146 0.823 0.891 0.960 0.760 CB 1.536 26 residues pruned to eliminate duplicates Z: 11 13.765 1.953 0.333 0.826 1.000 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 26 43.578 2.132 0.897 0.903 1.000 0.720 CB 1.535 26 residues pruned to eliminate duplicates Z: 25 25.329 1.932 0.753 0.896 0.958 0.792 CB 1.141 25 residues pruned to eliminate duplicates Z: 11 13.731 1.857 0.545 0.801 1.000 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 16 13.401 1.830 0.266 0.920 1.000 1.000 CB 1.052 16 residues pruned to eliminate duplicates Z: 50 43.087 2.091 0.886 0.680 0.898 0.694 CB 1.472 50 residues pruned to eliminate duplicates Z: 25 42.657 2.082 1.000 0.878 0.958 0.583 CB 1.584 25 residues pruned to eliminate duplicates Z: 17 19.999 1.800 0.836 0.934 1.000 1.000 CB 1.055 17 residues pruned to eliminate duplicates Z: 18 22.687 1.875 1.054 0.881 0.941 0.647 CB 1.099 18 residues pruned to eliminate duplicates Z: 27 40.151 2.063 0.997 0.887 0.962 0.731 CB 1.433 27 residues pruned to eliminate duplicates Z: 28 34.426 2.058 0.759 0.914 0.963 0.593 CB 1.344 27 residues pruned to eliminate duplicates Z: 26 24.550 1.955 0.741 0.547 0.960 0.560 CB 1.436 26 residues pruned to eliminate duplicates Z: 28 29.825 1.996 0.805 0.696 0.963 0.778 CB 1.383 28 residues pruned to eliminate duplicates Z: 9 9.908 1.860 1.114 0.402 0.750 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 26 36.668 2.084 0.917 0.899 0.960 0.520 CB 1.367 26 residues pruned to eliminate duplicates Z: 8 5.600 1.521 0.697 0.523 0.857 0.429 N 0.936 Z: 6 3.226 1.460 0.127 0.493 0.800 0.400 CB 1.104 5 residues pruned to eliminate duplicates Z: 17 36.471 2.056 1.138 0.933 1.000 0.875 CB 1.448 17 residues pruned to eliminate duplicates Z: 82 58.053 2.100 0.814 0.674 0.951 0.654 CB 1.517 82 residues pruned to eliminate duplicates Z: 15 22.473 2.003 0.652 0.717 1.000 0.857 CB 1.491 15 residues pruned to eliminate duplicates Z: 6 5.675 1.680 0.150 0.829 0.800 0.800 CB 1.236 Z: 13 12.240 1.993 0.581 0.494 0.833 0.667 CB 1.353 13 residues pruned to eliminate duplicates Z: 17 27.921 2.063 0.786 0.913 1.000 0.812 CB 1.341 17 residues pruned to eliminate duplicates Z: 12 11.113 1.716 1.068 0.289 0.818 0.455 CB 1.463 12 residues pruned to eliminate duplicates Z: 12 14.014 1.878 1.191 0.309 0.909 0.455 CB 1.396 12 residues pruned to eliminate duplicates Z: 11 14.825 1.854 0.772 0.897 1.000 1.000 CB 1.022 11 residues pruned to eliminate duplicates Z: 40 43.835 2.115 0.928 0.738 0.923 0.795 CB 1.507 40 residues pruned to eliminate duplicates Z: 7 11.163 1.837 0.949 0.666 0.833 0.833 CB 1.310 7 residues pruned to eliminate duplicates Z: 15 19.855 1.798 0.962 0.942 1.000 0.786 CB 1.043 15 residues pruned to eliminate duplicates Z: 16 28.796 2.205 0.666 0.949 1.000 0.933 CB 1.397 16 residues pruned to eliminate duplicates Z: 53 52.156 2.141 0.944 0.728 0.942 0.712 CB 1.501 53 residues pruned to eliminate duplicates Z: 15 11.415 1.893 0.701 0.407 0.786 0.571 CB 1.329 15 residues pruned to eliminate duplicates Z: 11 12.214 1.894 0.310 0.842 1.000 0.800 CB 1.160 11 residues pruned to eliminate duplicates Z: 13 15.794 1.723 0.623 0.801 0.917 0.750 CB 1.366 13 residues pruned to eliminate duplicates Z: 55 49.161 2.070 0.881 0.709 0.963 0.759 CB 1.476 55 residues pruned to eliminate duplicates Z: 17 25.805 2.111 0.999 0.916 0.938 0.375 CB 1.152 17 residues pruned to eliminate duplicates Z: 11 8.647 1.855 0.418 0.486 0.800 0.700 N 1.318 Z: 27 27.363 1.987 0.855 0.858 0.885 0.731 CB 1.212 27 residues pruned to eliminate duplicates Z: 6 8.170 1.708 0.227 0.863 1.000 0.800 CB 1.279 6 residues pruned to eliminate duplicates Z: 14 25.440 1.928 1.064 0.936 1.000 0.846 CB 1.235 14 residues pruned to eliminate duplicates Z: 10 17.936 2.041 0.577 0.833 1.000 0.778 CB 1.394 12 residues pruned to eliminate duplicates Z: 14 21.047 1.974 1.031 0.551 0.923 0.615 CB 1.501 14 residues pruned to eliminate duplicates Z: 11 24.980 2.074 1.230 0.737 0.900 0.800 CA 1.533 11 residues pruned to eliminate duplicates Z: 11 10.734 1.657 0.714 0.419 1.000 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 9 2.966 1.548 0.032 0.317 0.625 0.500 O 1.285 Z: 10 15.621 2.023 0.469 0.752 1.000 0.889 CB 1.399 10 residues pruned to eliminate duplicates Z: 6 2.611 1.617 -0.065 0.603 1.000 0.800 CB 0.701 Z: 26 24.781 1.796 0.946 0.844 0.920 0.600 CB 1.147 26 residues pruned to eliminate duplicates Z: 22 18.648 1.931 0.797 0.601 0.905 0.714 CB 1.177 22 residues pruned to eliminate duplicates Z: 17 28.836 2.122 0.810 0.931 0.938 0.875 CB 1.399 17 residues pruned to eliminate duplicates Z: 28 31.952 2.028 0.735 0.854 0.926 0.593 CB 1.394 28 residues pruned to eliminate duplicates Z: 11 10.505 1.866 0.344 0.804 0.900 0.700 CB 1.129 11 residues pruned to eliminate duplicates Z: 27 18.842 1.844 0.686 0.563 0.923 0.654 CB 1.212 27 residues pruned to eliminate duplicates Z: 9 8.127 1.816 0.697 0.597 1.000 0.625 CB 0.850 9 residues pruned to eliminate duplicates Z: 15 17.941 1.956 0.678 0.620 0.929 0.643 CB 1.406 15 residues pruned to eliminate duplicates Z: 36 30.404 1.981 0.740 0.771 0.914 0.657 CB 1.283 36 residues pruned to eliminate duplicates Z: 6 5.219 1.567 0.782 0.443 0.800 0.800 CB 1.107 Z: 7 2.461 1.504 0.770 0.262 0.500 0.500 O 0.990 Z: 11 17.318 2.025 0.398 0.745 1.000 0.500 CA 1.554 11 residues pruned to eliminate duplicates Z: 17 23.624 2.030 0.665 0.880 0.938 0.812 CB 1.351 17 residues pruned to eliminate duplicates Z: 8 5.727 1.658 -0.005 0.765 1.000 0.857 CB 1.037 Z: 14 17.271 1.852 0.643 0.928 1.000 0.923 CB 1.103 14 residues pruned to eliminate duplicates Z: 27 41.483 2.089 0.969 0.902 0.962 0.769 CB 1.467 27 residues pruned to eliminate duplicates Z: 11 13.518 1.995 0.239 0.764 1.000 0.700 CB 1.368 11 residues pruned to eliminate duplicates Z: 32 32.980 2.026 0.868 0.703 0.935 0.774 CB 1.392 32 residues pruned to eliminate duplicates Z: 17 33.043 1.996 1.021 0.899 0.938 0.875 CB 1.561 17 residues pruned to eliminate duplicates Z: 13 17.499 1.916 0.534 0.924 1.000 1.000 CB 1.207 13 residues pruned to eliminate duplicates Z: 27 34.583 2.081 0.897 0.909 0.885 0.654 CB 1.378 27 residues pruned to eliminate duplicates Z: 16 11.535 1.735 1.024 0.523 0.867 0.667 CB 0.957 Z: 27 32.564 1.917 1.121 0.681 1.000 0.692 CB 1.330 27 residues pruned to eliminate duplicates Z: 25 35.269 2.148 0.696 0.884 0.917 0.750 CB 1.558 25 residues pruned to eliminate duplicates Z: 11 12.387 1.920 0.362 0.785 0.900 0.700 CB 1.295 11 residues pruned to eliminate duplicates Z: 27 41.935 2.077 0.908 0.880 0.962 0.615 CB 1.563 27 residues pruned to eliminate duplicates Z: 7 8.735 1.756 0.914 0.724 0.833 0.833 CB 1.040 Z: 48 37.454 2.033 0.823 0.621 0.894 0.617 CB 1.472 64 residues pruned to eliminate duplicates Z: 14 11.214 1.789 0.820 0.402 0.846 0.538 CA 1.252 14 residues pruned to eliminate duplicates Z: 11 12.913 1.921 0.430 0.869 0.900 0.700 CB 1.207 11 residues pruned to eliminate duplicates Z: 16 18.610 1.810 0.673 0.915 1.000 0.867 CB 1.121 15 residues pruned to eliminate duplicates Z: 27 37.214 2.079 0.907 0.906 0.962 0.769 CB 1.361 27 residues pruned to eliminate duplicates Z: 8 6.155 1.811 0.714 0.298 0.857 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 18 20.271 2.062 0.419 0.842 0.941 0.824 CB 1.330 18 residues pruned to eliminate duplicates Z: 12 16.337 1.891 0.473 0.794 0.909 0.545 CB 1.502 12 residues pruned to eliminate duplicates Z: 14 18.271 1.892 0.752 0.623 1.000 0.538 CB 1.360 14 residues pruned to eliminate duplicates Z: 24 33.214 2.055 0.968 0.783 1.000 0.870 CB 1.335 24 residues pruned to eliminate duplicates Z: 16 27.088 2.078 0.992 0.605 0.933 0.667 CB 1.638 16 residues pruned to eliminate duplicates Z: 27 41.379 2.105 0.751 0.883 1.000 0.769 CB 1.592 27 residues pruned to eliminate duplicates Z: 15 16.948 1.945 0.619 0.500 0.929 0.786 CB 1.549 15 residues pruned to eliminate duplicates Z: 8 7.406 1.633 0.737 0.687 0.857 0.857 CB 0.969 8 residues pruned to eliminate duplicates Z: 7 6.445 1.640 0.455 0.307 1.000 0.667 C 1.367 7 residues pruned to eliminate duplicates Z: 9 17.184 2.026 0.315 0.921 1.000 0.625 CB 1.605 9 residues pruned to eliminate duplicates Z: 10 15.445 1.935 0.789 0.672 1.000 0.778 CB 1.269 Z: 10 25.319 2.047 1.126 0.894 0.889 0.778 CB 1.565 10 residues pruned to eliminate duplicates Z: 6 5.850 1.674 0.965 0.384 0.800 0.800 CB 1.124 Z: 8 6.316 1.688 0.615 0.628 0.714 0.714 CB 1.087 Z: 7 13.184 2.042 0.496 0.905 1.000 0.833 CB 1.254 7 residues pruned to eliminate duplicates Z: 14 25.069 1.974 1.047 0.753 0.923 0.769 CB 1.488 14 residues pruned to eliminate duplicates Z: 48 40.586 2.042 0.844 0.667 0.957 0.702 CB 1.407 48 residues pruned to eliminate duplicates Z: 28 22.905 1.976 0.530 0.757 0.926 0.889 CB 1.253 28 residues pruned to eliminate duplicates Z: 7 5.163 1.691 0.040 0.639 0.833 0.667 O 1.263 Z: 28 34.178 2.064 0.732 0.849 0.963 0.704 CB 1.416 28 residues pruned to eliminate duplicates Z: 25 14.000 1.720 0.635 0.463 0.875 0.500 CB 1.206 39 residues pruned to eliminate duplicates Z: 18 29.279 2.111 0.972 0.910 0.882 0.765 CB 1.372 18 residues pruned to eliminate duplicates Z: 28 37.576 2.021 0.818 0.892 1.000 0.630 CB 1.413 28 residues pruned to eliminate duplicates Z: 26 22.254 1.898 0.475 0.893 0.960 0.600 CB 1.188 26 residues pruned to eliminate duplicates Z: 8 8.910 1.769 1.020 0.792 0.857 0.857 N 0.851 Z: 28 32.082 2.049 0.757 0.899 0.963 0.519 CB 1.274 28 residues pruned to eliminate duplicates Z: 45 52.398 2.064 1.104 0.669 0.955 0.864 CA 1.630 45 residues pruned to eliminate duplicates Z: 14 14.677 1.798 0.423 0.933 1.000 0.923 CB 1.110 14 residues pruned to eliminate duplicates Z: 25 26.019 1.911 0.623 0.905 1.000 0.792 CB 1.219 25 residues pruned to eliminate duplicates Z: 14 13.796 1.751 0.797 0.538 0.923 0.615 CB 1.269 Z: 18 15.768 1.778 0.658 0.580 1.000 0.647 CB 1.201 18 residues pruned to eliminate duplicates Z: 25 26.006 1.945 0.736 0.853 0.917 0.625 CB 1.268 25 residues pruned to eliminate duplicates Z: 32 39.161 2.052 1.038 0.728 0.968 0.903 CB 1.416 32 residues pruned to eliminate duplicates Z: 47 39.218 2.098 1.055 0.590 0.913 0.630 CB 1.348 87 residues pruned to eliminate duplicates Z: 107 66.369 2.075 0.910 0.641 0.953 0.708 CB 1.496 113 residues pruned to eliminate duplicates Z: 17 29.640 2.168 0.812 0.915 1.000 0.750 CB 1.333 17 residues pruned to eliminate duplicates Z: 14 5.602 1.802 0.066 0.368 0.846 0.385 CB 1.101 14 residues pruned to eliminate duplicates Z: 16 10.342 1.859 0.575 0.320 0.800 0.533 CB 1.391 16 residues pruned to eliminate duplicates Z: 28 23.908 1.961 0.651 0.635 0.926 0.741 CB 1.352 28 residues pruned to eliminate duplicates Z: 27 35.404 2.062 0.898 0.839 0.923 0.731 CB 1.436 27 residues pruned to eliminate duplicates Z: 8 6.488 1.616 0.035 0.686 1.000 1.000 CB 1.237 8 residues pruned to eliminate duplicates Z: 10 15.889 1.946 0.593 0.753 1.000 0.444 CB 1.364 10 residues pruned to eliminate duplicates Z: 48 26.415 1.891 0.661 0.659 0.894 0.617 CB 1.185 48 residues pruned to eliminate duplicates Z: 8 8.263 1.770 0.464 0.474 0.857 0.571 CB 1.443 5 residues pruned to eliminate duplicates 7 1.986 1.702 0.096 0.083 0.667 0.500 CA 1.118 ? Z: 7 4.034 1.649 0.220 0.532 0.833 0.333 CB 0.952 Z: 38 33.278 2.006 0.900 0.649 0.892 0.568 CB 1.401 Z: 17 15.488 1.890 0.553 0.876 0.875 0.375 CB 1.096 17 residues pruned to eliminate duplicates Z: 17 27.800 2.021 0.923 0.930 1.000 0.438 CB 1.251 17 residues pruned to eliminate duplicates Z: 6 2.150 1.661 0.436 0.439 0.600 0.400 CB 0.715 6 residues pruned to eliminate duplicates Z: 17 20.430 1.788 0.903 0.944 1.000 0.750 CB 1.040 17 residues pruned to eliminate duplicates Z: 17 26.724 2.064 0.764 0.920 1.000 0.562 CB 1.292 17 residues pruned to eliminate duplicates Z: 6 3.873 1.744 -0.225 0.828 1.000 1.000 CB 0.964 6 residues pruned to eliminate duplicates Z: 10 11.948 1.805 0.352 0.824 1.000 0.333 CB 1.232 10 residues pruned to eliminate duplicates Z: 10 20.279 2.037 0.716 0.804 1.000 0.667 CB 1.483 10 residues pruned to eliminate duplicates Z: 11 20.134 2.002 0.618 0.884 1.000 1.000 CB 1.420 11 residues pruned to eliminate duplicates Z: 20 22.158 1.872 0.910 0.548 0.947 0.789 CB 1.432 20 residues pruned to eliminate duplicates Z: 12 18.938 1.955 0.636 0.641 1.000 0.455 CA 1.565 12 residues pruned to eliminate duplicates Z: 11 4.043 1.488 0.166 0.476 0.700 0.500 N 1.079 Z: 6 2.361 1.598 -0.279 0.666 0.800 0.800 CB 0.982 6 residues pruned to eliminate duplicates Z: 15 20.519 2.069 0.897 0.928 0.857 0.357 CB 1.142 15 residues pruned to eliminate duplicates Z: 12 16.429 1.839 0.592 0.677 1.000 0.636 CB 1.437 12 residues pruned to eliminate duplicates Z: 10 11.389 1.788 0.289 0.909 1.000 0.778 CB 1.169 10 residues pruned to eliminate duplicates Z: 27 27.879 1.937 0.823 0.584 1.000 0.615 CB 1.429 27 residues pruned to eliminate duplicates Z: 6 3.623 1.306 0.471 0.739 0.800 0.600 N 0.851 Z: 9 13.227 1.905 1.019 0.507 0.875 0.750 N 1.380 Z: 15 30.834 2.084 1.045 0.659 1.000 1.000 CB 1.668 15 residues pruned to eliminate duplicates Z: 15 8.169 1.793 1.004 0.343 0.714 0.500 CB 1.009 24 residues pruned to eliminate duplicates Z: 19 22.787 1.787 0.769 0.849 1.000 0.778 CB 1.259 19 residues pruned to eliminate duplicates Z: 8 2.251 1.527 -0.146 0.467 0.857 0.429 CB 0.787 Z: 15 17.398 1.803 0.571 0.948 1.000 1.000 CB 1.133 15 residues pruned to eliminate duplicates Z: 17 12.515 1.708 0.751 0.482 0.875 0.438 CB 1.217 14 residues pruned to eliminate duplicates Z: 13 3.986 1.509 0.073 0.336 0.750 0.667 N 1.133 Z: 9 12.295 2.028 0.492 0.840 0.750 0.500 CB 1.429 9 residues pruned to eliminate duplicates Z: 9 3.618 1.718 0.066 0.348 0.750 0.375 CB 1.098 8 residues pruned to eliminate duplicates Z: 8 6.135 1.758 0.280 0.424 0.857 0.714 CA 1.302 11 residues pruned to eliminate duplicates Z: 28 37.618 2.064 0.853 0.888 0.963 0.593 CB 1.415 28 residues pruned to eliminate duplicates Z: 26 26.236 1.863 0.718 0.848 1.000 0.680 CB 1.215 26 residues pruned to eliminate duplicates Z: 10 11.052 1.788 0.499 0.876 0.889 0.444 CB 1.124 10 residues pruned to eliminate duplicates Z: 7 3.655 1.290 0.718 0.482 0.833 0.500 O 0.822 Z: 6 3.456 1.637 0.238 0.656 0.800 0.800 CB 0.825 Z: 84 55.910 2.061 0.817 0.686 0.964 0.711 CB 1.433 84 residues pruned to eliminate duplicates Z: 18 30.453 2.084 0.849 0.911 1.000 0.882 CB 1.358 18 residues pruned to eliminate duplicates Z: 81 62.834 2.087 1.019 0.725 0.963 0.738 CB 1.414 119 residues pruned to eliminate duplicates 6 1.753 1.488 0.159 0.294 0.600 0.400 CB 0.954 ? Z: 23 33.522 2.025 1.105 0.800 1.000 0.955 CB 1.289 23 residues pruned to eliminate duplicates Z: 6 4.379 1.817 -0.241 0.621 1.000 0.800 CB 1.265 7 residues pruned to eliminate duplicates Z: 7 6.461 1.606 0.424 0.838 0.833 0.667 CB 1.034 6 residues pruned to eliminate duplicates Z: 44 37.215 2.065 0.698 0.721 0.977 0.651 CB 1.357 Z: 54 46.830 1.978 0.953 0.661 0.962 0.811 CB 1.490 54 residues pruned to eliminate duplicates Z: 11 16.682 1.915 0.809 0.757 1.000 0.900 CB 1.212 11 residues pruned to eliminate duplicates Z: 26 37.156 2.110 0.760 0.883 0.960 0.760 CB 1.507 26 residues pruned to eliminate duplicates Z: 38 50.345 2.116 0.897 0.772 1.000 0.892 CB 1.621 38 residues pruned to eliminate duplicates Z: 8 11.352 1.746 0.851 0.745 0.857 0.857 N 1.244 8 residues pruned to eliminate duplicates Z: 25 32.755 1.970 1.081 0.813 1.000 0.833 CB 1.242 25 residues pruned to eliminate duplicates Z: 21 23.312 1.803 1.146 0.588 0.900 0.700 CA 1.376 21 residues pruned to eliminate duplicates Z: 15 19.873 1.861 0.659 0.921 1.000 1.000 CB 1.210 15 residues pruned to eliminate duplicates Z: 7 5.052 1.797 0.162 0.283 0.833 0.667 N 1.514 Z: 12 14.877 1.722 0.624 0.817 1.000 0.636 CB 1.218 12 residues pruned to eliminate duplicates Z: 14 34.465 2.093 1.167 0.786 1.000 0.923 CB 1.638 14 residues pruned to eliminate duplicates Z: 19 22.824 1.944 0.795 0.687 0.944 0.833 CB 1.375 19 residues pruned to eliminate duplicates Z: 16 24.821 2.077 0.690 0.913 1.000 0.800 CB 1.292 16 residues pruned to eliminate duplicates Z: 36 28.510 1.994 0.654 0.725 0.971 0.629 CB 1.228 37 residues pruned to eliminate duplicates Z: 12 6.340 1.334 0.673 0.413 0.909 0.545 CB 1.032 12 residues pruned to eliminate duplicates Z: 57 51.415 2.085 1.052 0.661 0.929 0.732 CB 1.490 57 residues pruned to eliminate duplicates Z: 14 23.393 1.836 1.016 0.926 1.000 0.462 CB 1.230 14 residues pruned to eliminate duplicates Z: 10 6.392 1.703 0.685 0.456 0.889 0.667 CB 0.874 13 residues pruned to eliminate duplicates Z: 15 20.808 1.901 0.900 0.933 1.000 0.786 CB 1.074 15 residues pruned to eliminate duplicates Z: 13 10.861 1.824 0.530 0.400 0.833 0.417 N 1.499 13 residues pruned to eliminate duplicates Z: 16 28.874 2.140 0.763 0.949 1.000 0.867 CB 1.363 16 residues pruned to eliminate duplicates Z: 25 26.241 1.940 0.820 0.880 0.958 0.542 CB 1.147 25 residues pruned to eliminate duplicates Z: 15 16.745 1.897 0.686 0.529 0.929 0.571 CA 1.463 15 residues pruned to eliminate duplicates Z: 8 7.898 1.807 0.847 0.815 1.000 0.857 CB 0.680 Z: 11 3.573 1.589 0.227 0.161 0.800 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 54 43.871 2.037 0.933 0.675 0.906 0.698 CB 1.438 54 residues pruned to eliminate duplicates Z: 7 4.336 1.687 -0.069 0.725 1.000 0.833 CB 0.920 Z: 43 45.507 2.111 0.932 0.749 0.952 0.738 CB 1.448 45 residues pruned to eliminate duplicates Z: 17 23.140 2.059 0.398 0.926 1.000 1.000 CB 1.409 17 residues pruned to eliminate duplicates Z: 28 28.446 2.035 0.747 0.859 0.926 0.556 CB 1.224 28 residues pruned to eliminate duplicates Z: 53 41.813 2.087 0.760 0.670 0.942 0.596 CB 1.431 94 residues pruned to eliminate duplicates Z: 26 35.039 2.125 0.623 0.894 1.000 0.840 CB 1.458 Z: 6 2.135 1.631 0.565 0.452 0.600 0.600 CB 0.655 6 residues pruned to eliminate duplicates Z: 8 16.301 1.825 0.823 0.780 1.000 1.000 N 1.447 Z: 42 37.789 2.032 0.819 0.632 0.951 0.780 CB 1.483 42 residues pruned to eliminate duplicates Z: 17 24.285 2.082 0.741 0.915 1.000 0.875 CB 1.183 17 residues pruned to eliminate duplicates Z: 7 10.754 1.820 0.649 0.704 1.000 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 26 32.082 2.041 0.760 0.704 1.000 0.840 CA 1.484 31 residues pruned to eliminate duplicates Z: 14 27.665 2.026 1.113 0.695 1.000 0.846 CB 1.500 14 residues pruned to eliminate duplicates Z: 20 31.428 2.025 0.845 0.926 1.000 0.737 CB 1.353 20 residues pruned to eliminate duplicates Z: 16 21.954 1.862 0.910 0.926 1.000 0.667 CB 1.119 16 residues pruned to eliminate duplicates Z: 11 14.706 2.006 0.273 0.745 0.900 0.500 CA 1.625 11 residues pruned to eliminate duplicates Z: 7 11.238 1.744 1.177 0.879 1.000 1.000 CB 0.876 7 residues pruned to eliminate duplicates Z: 16 21.907 1.872 0.870 0.934 1.000 0.867 CB 1.126 16 residues pruned to eliminate duplicates Z: 29 33.605 2.018 0.853 0.746 1.000 0.750 CB 1.363 29 residues pruned to eliminate duplicates Z: 26 25.166 1.824 0.894 0.668 1.000 0.840 CB 1.247 26 residues pruned to eliminate duplicates Z: 9 7.512 1.798 0.240 0.790 0.875 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 27 19.869 1.823 0.488 0.866 0.923 0.731 CB 1.139 27 residues pruned to eliminate duplicates Z: 6 13.549 1.918 0.605 0.809 1.000 1.000 CB 1.504 Z: 52 50.994 2.078 0.922 0.738 0.980 0.765 CB 1.472 52 residues pruned to eliminate duplicates Z: 8 4.976 1.447 0.798 0.446 0.857 0.571 CB 0.891 8 residues pruned to eliminate duplicates 6 1.998 1.389 0.508 0.298 0.600 0.400 N 0.891 ? Z: 12 9.065 1.737 0.504 0.527 0.909 0.545 N 1.120 12 residues pruned to eliminate duplicates Z: 12 16.207 1.951 0.927 0.510 0.909 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 8 5.496 1.812 -0.339 0.841 1.000 0.857 CB 1.294 6 residues pruned to eliminate duplicates Z: 9 6.932 1.792 0.695 0.361 0.750 0.625 CA 1.248 9 residues pruned to eliminate duplicates Z: 16 23.192 1.873 1.077 0.949 1.000 0.800 CB 1.063 16 residues pruned to eliminate duplicates Z: 19 21.373 1.944 0.849 0.658 0.889 0.611 CB 1.361 19 residues pruned to eliminate duplicates Z: 13 7.284 1.512 0.291 0.638 1.000 0.667 CB 0.947 13 residues pruned to eliminate duplicates Z: 12 6.311 1.663 0.597 0.209 0.818 0.091 CB 1.234 12 residues pruned to eliminate duplicates Z: 6 3.095 1.736 -0.260 0.632 1.000 1.000 CB 0.952 7 residues pruned to eliminate duplicates Z: 15 23.839 1.855 1.185 0.928 1.000 0.929 CB 1.100 14 residues pruned to eliminate duplicates Z: 27 26.263 1.899 0.982 0.534 0.962 0.692 CB 1.377 27 residues pruned to eliminate duplicates Z: 7 2.951 1.685 -0.107 0.399 0.833 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 25 36.018 1.996 1.074 0.777 1.000 0.750 CB 1.391 25 residues pruned to eliminate duplicates Z: 25 14.184 1.788 0.618 0.356 0.792 0.458 CA 1.476 25 residues pruned to eliminate duplicates Z: 14 17.738 1.844 0.621 0.931 1.000 0.923 CB 1.150 14 residues pruned to eliminate duplicates Z: 11 9.261 1.835 0.578 0.444 0.900 0.600 CB 1.191 11 residues pruned to eliminate duplicates 6 1.923 1.374 -0.054 0.262 1.000 0.200 C 0.868 ? Z: 83 64.165 2.111 0.884 0.669 0.963 0.695 CB 1.583 83 residues pruned to eliminate duplicates Z: 19 28.038 1.980 0.829 0.740 0.944 0.722 CB 1.558 19 residues pruned to eliminate duplicates 402 residues left after pruning, divided into chains as follows: A: 8 B: 107 C: 15 D: 15 E: 7 F: 26 G: 147 H: 41 I: 36 CC for partial structure against native data = 37.42 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.423, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2297 peaks > 0.5 sigma used to seed fragment search Space for about 538 unique residues taking solvent into account 547 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 49 45.373 2.159 0.677 0.708 0.958 0.667 CB 1.562 B: 27 43.238 2.123 0.912 0.915 0.962 0.923 CB 1.536 C: 38 36.766 2.111 0.720 0.803 0.973 0.676 CB 1.313 D: 53 52.384 2.225 0.802 0.708 0.923 0.692 CB 1.625 49 residues pruned to eliminate duplicates E: 43 38.344 2.123 0.755 0.627 0.929 0.738 CB 1.518 F: 83 69.063 2.229 0.939 0.705 0.915 0.671 CB 1.601 53 residues pruned to eliminate duplicates G: 14 34.993 2.131 1.458 0.752 0.923 0.692 CA 1.603 H: 32 40.113 2.206 0.806 0.747 0.968 0.806 CB 1.499 32 residues pruned to eliminate duplicates I: 26 37.755 2.245 0.658 0.884 0.960 0.680 CB 1.526 J: 46 37.343 2.069 0.855 0.592 0.956 0.689 CB 1.389 K: 21 27.485 1.982 0.748 0.852 0.900 0.750 CB 1.457 21 residues pruned to eliminate duplicates L: 44 39.844 2.109 0.850 0.622 0.930 0.767 CB 1.492 44 residues pruned to eliminate duplicates M: 28 45.551 2.195 1.057 0.714 0.926 0.815 CB 1.727 28 residues pruned to eliminate duplicates N: 27 36.128 2.183 0.731 0.847 0.923 0.692 CB 1.508 26 residues pruned to eliminate duplicates O: 16 37.379 2.255 1.025 0.935 1.000 0.800 CB 1.473 16 residues pruned to eliminate duplicates P: 25 26.349 1.966 0.659 0.860 0.875 0.583 CB 1.385 25 residues pruned to eliminate duplicates Q: 28 36.141 2.137 0.835 0.876 0.926 0.556 CB 1.393 27 residues pruned to eliminate duplicates R: 14 35.599 2.201 1.199 0.723 1.000 0.846 CB 1.668 14 residues pruned to eliminate duplicates S: 11 16.864 1.850 0.526 0.873 1.000 0.900 CA 1.376 11 residues pruned to eliminate duplicates T: 11 21.853 1.962 0.724 0.824 0.900 0.600 CB 1.715 11 residues pruned to eliminate duplicates U: 46 41.153 2.131 0.898 0.609 0.933 0.733 CB 1.466 28 residues pruned to eliminate duplicates V: 19 28.387 2.049 0.916 0.860 1.000 0.778 CB 1.253 19 residues pruned to eliminate duplicates W: 48 53.813 2.264 0.800 0.701 0.957 0.702 CB 1.675 49 residues pruned to eliminate duplicates X: 17 29.209 2.018 1.181 0.592 0.938 0.688 CB 1.621 14 residues pruned to eliminate duplicates Y: 15 23.786 2.191 0.960 0.501 1.000 0.571 CB 1.479 15 residues pruned to eliminate duplicates Z: 53 47.642 2.115 0.837 0.699 0.942 0.615 CB 1.505 46 residues pruned to eliminate duplicates Z: 17 28.497 2.110 0.753 0.933 1.000 0.938 CB 1.344 17 residues pruned to eliminate duplicates Z: 82 69.544 2.237 0.904 0.716 0.938 0.716 CB 1.590 82 residues pruned to eliminate duplicates Z: 26 37.423 2.061 0.786 0.873 0.960 0.720 CB 1.543 26 residues pruned to eliminate duplicates Z: 42 50.667 2.251 0.769 0.755 0.976 0.634 CB 1.622 42 residues pruned to eliminate duplicates Z: 26 31.722 2.059 0.676 0.721 1.000 0.760 CB 1.506 Z: 12 22.780 2.093 1.117 0.560 1.000 0.636 CB 1.462 Z: 18 31.011 2.111 0.731 0.939 0.941 0.941 CB 1.519 18 residues pruned to eliminate duplicates Z: 13 13.249 1.971 0.844 0.497 0.833 0.667 CB 1.266 13 residues pruned to eliminate duplicates Z: 79 61.993 2.202 0.848 0.643 0.949 0.641 CB 1.589 79 residues pruned to eliminate duplicates Z: 28 47.090 2.188 1.054 0.724 0.963 0.852 CB 1.711 28 residues pruned to eliminate duplicates Z: 26 40.533 2.253 0.750 0.884 0.960 0.640 CB 1.547 27 residues pruned to eliminate duplicates Z: 55 47.205 2.209 0.810 0.692 0.907 0.611 CB 1.485 48 residues pruned to eliminate duplicates Z: 9 14.348 2.145 0.142 0.877 0.875 0.625 CB 1.718 9 residues pruned to eliminate duplicates Z: 10 7.816 1.946 0.548 0.364 0.778 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 14 17.310 1.970 1.103 0.442 0.846 0.615 CB 1.454 14 residues pruned to eliminate duplicates Z: 8 17.918 2.122 0.424 0.827 1.000 0.857 CB 1.689 8 residues pruned to eliminate duplicates Z: 115 66.325 2.145 0.824 0.596 0.930 0.649 CB 1.558 100 residues pruned to eliminate duplicates Z: 16 30.940 2.139 0.727 0.935 1.000 0.933 CB 1.507 16 residues pruned to eliminate duplicates Z: 27 48.515 2.223 1.060 0.776 0.923 0.808 CB 1.763 27 residues pruned to eliminate duplicates Z: 10 24.162 2.102 0.651 0.862 1.000 0.778 CB 1.704 10 residues pruned to eliminate duplicates Z: 53 41.688 2.081 0.846 0.587 0.942 0.712 CB 1.469 50 residues pruned to eliminate duplicates Z: 26 40.691 2.058 0.894 0.874 0.920 0.600 CB 1.652 26 residues pruned to eliminate duplicates Z: 39 38.172 2.088 0.768 0.792 0.974 0.684 CB 1.333 39 residues pruned to eliminate duplicates Z: 27 43.603 2.150 0.870 0.885 0.923 0.692 CB 1.664 27 residues pruned to eliminate duplicates Z: 14 29.312 1.975 0.946 0.922 1.000 0.846 CB 1.487 14 residues pruned to eliminate duplicates Z: 17 32.685 2.144 0.857 0.895 1.000 0.938 CB 1.471 17 residues pruned to eliminate duplicates Z: 39 32.063 2.007 0.689 0.703 0.921 0.658 CB 1.385 39 residues pruned to eliminate duplicates Z: 18 35.186 2.136 1.020 0.935 1.000 0.941 CB 1.378 18 residues pruned to eliminate duplicates Z: 13 12.308 1.988 0.852 0.331 0.917 0.417 CB 1.267 Z: 27 35.354 2.193 0.541 0.870 0.962 0.769 CB 1.558 27 residues pruned to eliminate duplicates Z: 17 30.286 2.140 0.706 0.934 1.000 0.938 CB 1.446 17 residues pruned to eliminate duplicates Z: 17 29.391 2.144 0.896 0.695 1.000 0.875 CB 1.513 17 residues pruned to eliminate duplicates Z: 56 45.309 2.109 0.846 0.603 0.927 0.745 CB 1.535 59 residues pruned to eliminate duplicates Z: 44 36.432 2.137 0.688 0.723 0.930 0.674 CB 1.354 44 residues pruned to eliminate duplicates Z: 17 32.090 2.161 0.799 0.921 1.000 0.938 CB 1.452 17 residues pruned to eliminate duplicates Z: 28 33.677 2.123 0.646 0.859 0.926 0.667 CB 1.474 28 residues pruned to eliminate duplicates Z: 26 35.437 2.043 0.949 0.847 0.920 0.680 CB 1.435 26 residues pruned to eliminate duplicates Z: 28 39.674 2.182 0.782 0.885 0.926 0.630 CB 1.532 28 residues pruned to eliminate duplicates Z: 17 32.369 2.119 0.815 0.919 1.000 0.875 CB 1.483 17 residues pruned to eliminate duplicates Z: 27 39.022 2.200 0.738 0.914 0.962 0.692 CB 1.472 27 residues pruned to eliminate duplicates Z: 26 45.765 2.235 0.759 0.902 1.000 0.760 CB 1.661 26 residues pruned to eliminate duplicates Z: 11 20.910 1.938 0.872 0.866 0.900 0.500 CB 1.482 11 residues pruned to eliminate duplicates Z: 48 46.492 2.116 0.899 0.661 0.936 0.787 CB 1.553 48 residues pruned to eliminate duplicates Z: 11 12.474 2.017 0.230 0.786 0.900 0.700 CB 1.374 11 residues pruned to eliminate duplicates Z: 15 26.372 2.151 1.022 0.566 0.857 0.643 CB 1.774 15 residues pruned to eliminate duplicates Z: 27 44.186 2.132 0.794 0.893 1.000 0.615 CB 1.627 27 residues pruned to eliminate duplicates Z: 90 55.542 2.119 0.804 0.625 0.921 0.596 CB 1.486 63 residues pruned to eliminate duplicates Z: 25 44.334 2.201 0.931 0.902 0.917 0.500 CB 1.656 25 residues pruned to eliminate duplicates Z: 25 34.349 2.061 0.885 0.752 0.958 0.708 CB 1.504 25 residues pruned to eliminate duplicates Z: 11 20.890 2.005 0.692 0.851 0.900 0.800 C 1.601 11 residues pruned to eliminate duplicates Z: 21 29.149 2.180 0.532 0.898 0.950 0.600 CB 1.470 21 residues pruned to eliminate duplicates Z: 69 51.312 2.118 0.853 0.563 0.941 0.691 CB 1.584 69 residues pruned to eliminate duplicates Z: 27 42.105 2.135 0.815 0.898 0.962 0.731 CB 1.585 27 residues pruned to eliminate duplicates Z: 53 35.558 2.025 0.854 0.655 0.904 0.558 CB 1.258 53 residues pruned to eliminate duplicates Z: 29 37.654 2.137 0.671 0.873 0.964 0.607 CB 1.505 29 residues pruned to eliminate duplicates Z: 29 38.518 2.136 0.593 0.880 1.000 0.750 CB 1.551 29 residues pruned to eliminate duplicates Z: 10 20.569 2.187 0.388 0.877 1.000 0.556 CA 1.640 13 residues pruned to eliminate duplicates Z: 12 26.642 2.172 1.190 0.659 0.909 0.818 CB 1.602 12 residues pruned to eliminate duplicates Z: 42 38.146 2.126 0.874 0.642 0.927 0.683 CB 1.413 42 residues pruned to eliminate duplicates Z: 19 32.060 2.050 0.927 0.916 1.000 0.833 CB 1.351 19 residues pruned to eliminate duplicates Z: 18 29.680 2.068 0.898 0.932 0.941 0.706 CB 1.360 18 residues pruned to eliminate duplicates Z: 12 18.116 2.165 0.384 0.703 1.000 0.909 CB 1.516 12 residues pruned to eliminate duplicates Z: 15 16.876 1.788 0.599 0.583 1.000 0.714 CB 1.457 Z: 13 18.222 2.061 0.767 0.590 0.833 0.667 CB 1.590 13 residues pruned to eliminate duplicates Z: 26 39.676 2.126 1.005 0.862 0.880 0.720 CB 1.552 26 residues pruned to eliminate duplicates Z: 17 39.237 2.173 1.145 0.931 1.000 0.750 CB 1.470 17 residues pruned to eliminate duplicates Z: 11 26.077 2.165 0.656 0.897 1.000 0.600 CB 1.647 11 residues pruned to eliminate duplicates Z: 28 32.263 1.975 0.923 0.706 0.963 0.741 CB 1.407 26 residues pruned to eliminate duplicates Z: 17 17.257 1.776 0.448 0.918 1.000 1.000 CB 1.183 17 residues pruned to eliminate duplicates Z: 49 51.671 2.207 0.870 0.707 0.938 0.646 CB 1.597 49 residues pruned to eliminate duplicates Z: 27 34.051 2.200 0.579 0.864 0.923 0.577 CB 1.527 27 residues pruned to eliminate duplicates Z: 24 36.939 2.125 0.941 0.738 1.000 0.826 CB 1.508 26 residues pruned to eliminate duplicates Z: 39 35.293 2.101 0.666 0.768 0.974 0.658 CB 1.325 39 residues pruned to eliminate duplicates Z: 41 45.432 2.180 0.864 0.666 0.975 0.725 CB 1.555 41 residues pruned to eliminate duplicates Z: 27 46.755 2.153 0.984 0.872 1.000 0.769 CB 1.565 27 residues pruned to eliminate duplicates Z: 25 35.956 2.190 0.608 0.886 0.958 0.667 CB 1.569 25 residues pruned to eliminate duplicates Z: 17 27.098 2.086 0.651 0.909 1.000 0.938 CB 1.396 17 residues pruned to eliminate duplicates Z: 26 37.914 2.029 0.950 0.759 1.000 0.920 CA 1.522 26 residues pruned to eliminate duplicates Z: 20 23.718 2.116 0.394 0.861 0.895 0.842 CB 1.515 20 residues pruned to eliminate duplicates Z: 27 40.153 2.118 0.732 0.908 0.962 0.769 CB 1.585 27 residues pruned to eliminate duplicates Z: 27 33.788 2.212 0.595 0.884 0.923 0.692 CB 1.470 27 residues pruned to eliminate duplicates Z: 56 46.489 2.136 0.836 0.675 0.927 0.691 CB 1.467 56 residues pruned to eliminate duplicates Z: 84 69.794 2.167 0.939 0.688 0.964 0.687 CB 1.592 82 residues pruned to eliminate duplicates Z: 13 11.081 1.712 1.032 0.373 0.917 0.500 CB 1.149 13 residues pruned to eliminate duplicates Z: 27 41.350 2.225 0.681 0.914 0.962 0.692 CB 1.595 27 residues pruned to eliminate duplicates Z: 15 20.221 1.841 0.555 0.926 1.000 0.714 CB 1.324 15 residues pruned to eliminate duplicates Z: 17 38.310 2.086 0.997 0.913 1.000 0.688 CB 1.627 17 residues pruned to eliminate duplicates Z: 28 41.390 2.180 0.813 0.870 0.963 0.667 CB 1.528 27 residues pruned to eliminate duplicates Z: 51 43.128 2.091 0.846 0.710 0.960 0.680 CB 1.360 50 residues pruned to eliminate duplicates Z: 27 40.272 2.115 0.888 0.882 0.962 0.462 CB 1.488 27 residues pruned to eliminate duplicates Z: 28 37.451 2.166 0.671 0.886 0.963 0.593 CB 1.492 28 residues pruned to eliminate duplicates Z: 16 11.777 1.870 0.580 0.447 0.933 0.733 CB 1.164 Z: 30 21.750 1.968 0.724 0.584 0.966 0.793 CB 1.137 30 residues pruned to eliminate duplicates Z: 26 44.905 2.198 0.917 0.895 0.920 0.720 CB 1.661 26 residues pruned to eliminate duplicates Z: 27 39.821 2.143 0.757 0.878 0.962 0.731 CB 1.565 27 residues pruned to eliminate duplicates Z: 10 12.688 2.092 0.449 0.797 0.778 0.667 CB 1.383 10 residues pruned to eliminate duplicates Z: 16 21.003 1.832 0.580 0.921 1.000 0.933 CB 1.318 16 residues pruned to eliminate duplicates Z: 39 36.835 2.069 0.768 0.767 0.947 0.632 CB 1.360 39 residues pruned to eliminate duplicates Z: 28 37.756 2.157 0.781 0.886 0.926 0.630 CB 1.474 28 residues pruned to eliminate duplicates Z: 65 47.259 2.092 0.931 0.567 0.922 0.609 CB 1.486 65 residues pruned to eliminate duplicates Z: 14 21.121 1.903 0.627 0.888 1.000 0.769 CB 1.362 14 residues pruned to eliminate duplicates Z: 27 41.669 2.133 0.906 0.878 0.923 0.731 CB 1.580 27 residues pruned to eliminate duplicates Z: 28 41.101 2.174 0.684 0.885 1.000 0.667 CB 1.560 28 residues pruned to eliminate duplicates Z: 14 35.417 2.324 0.774 0.933 1.000 0.846 CB 1.663 14 residues pruned to eliminate duplicates Z: 29 41.246 2.117 0.758 0.879 1.000 0.714 CB 1.519 29 residues pruned to eliminate duplicates Z: 29 41.865 2.121 0.812 0.881 1.000 0.786 CB 1.491 29 residues pruned to eliminate duplicates Z: 55 53.950 2.202 0.773 0.705 0.963 0.667 CB 1.620 41 residues pruned to eliminate duplicates Z: 27 29.105 2.015 0.696 0.699 1.000 0.769 CB 1.393 27 residues pruned to eliminate duplicates Z: 14 21.101 1.947 0.550 0.916 0.923 0.846 CB 1.483 14 residues pruned to eliminate duplicates Z: 24 31.647 2.039 0.932 0.705 0.957 0.696 CB 1.454 24 residues pruned to eliminate duplicates Z: 25 43.053 2.199 0.842 0.911 0.917 0.708 CB 1.677 25 residues pruned to eliminate duplicates Z: 26 23.072 1.919 0.600 0.850 0.960 0.720 CB 1.160 26 residues pruned to eliminate duplicates Z: 42 39.275 2.126 0.861 0.629 0.902 0.707 CB 1.521 42 residues pruned to eliminate duplicates Z: 7 8.747 2.115 -0.051 0.867 0.833 0.500 CA 1.563 7 residues pruned to eliminate duplicates Z: 26 36.679 2.018 0.919 0.761 1.000 0.840 CB 1.502 27 residues pruned to eliminate duplicates Z: 10 13.065 1.985 0.736 0.528 0.778 0.667 N 1.581 Z: 17 25.965 2.115 0.563 0.919 1.000 0.875 CB 1.384 17 residues pruned to eliminate duplicates Z: 7 3.282 1.751 0.588 0.423 0.667 0.667 CB 0.783 7 residues pruned to eliminate duplicates Z: 19 14.841 1.840 0.875 0.330 0.889 0.500 CB 1.374 19 residues pruned to eliminate duplicates Z: 101 68.434 2.168 0.862 0.648 0.960 0.660 CB 1.539 55 residues pruned to eliminate duplicates Z: 16 17.514 1.773 0.533 0.929 1.000 0.867 CB 1.164 16 residues pruned to eliminate duplicates Z: 26 20.297 1.926 0.564 0.855 0.880 0.680 CB 1.130 26 residues pruned to eliminate duplicates Z: 30 41.573 2.187 0.861 0.805 0.931 0.862 CB 1.561 29 residues pruned to eliminate duplicates Z: 19 28.738 1.993 0.792 0.909 0.944 0.722 CB 1.425 19 residues pruned to eliminate duplicates Z: 14 14.563 1.919 0.702 0.427 0.846 0.615 CB 1.577 14 residues pruned to eliminate duplicates Z: 14 21.355 1.940 0.478 0.931 1.000 0.923 CB 1.443 14 residues pruned to eliminate duplicates Z: 27 34.686 2.133 0.564 0.905 1.000 0.692 CB 1.452 27 residues pruned to eliminate duplicates Z: 81 57.810 2.148 0.711 0.725 0.963 0.650 CB 1.491 81 residues pruned to eliminate duplicates Z: 15 24.286 1.917 0.745 0.927 1.000 0.857 CB 1.360 14 residues pruned to eliminate duplicates Z: 11 9.929 2.018 0.137 0.739 0.900 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 19 23.077 2.167 0.475 0.801 0.833 0.611 CB 1.570 19 residues pruned to eliminate duplicates Z: 14 39.173 2.260 1.109 0.787 1.000 1.000 CB 1.771 14 residues pruned to eliminate duplicates Z: 13 16.378 2.079 0.915 0.466 0.833 0.583 CA 1.475 Z: 54 54.607 2.201 0.858 0.693 0.962 0.642 CB 1.598 54 residues pruned to eliminate duplicates Z: 32 23.905 1.951 0.795 0.448 0.935 0.452 CB 1.382 32 residues pruned to eliminate duplicates Z: 31 22.503 1.958 0.792 0.493 0.867 0.633 CB 1.361 31 residues pruned to eliminate duplicates Z: 27 37.517 2.104 0.697 0.889 1.000 0.577 CB 1.483 27 residues pruned to eliminate duplicates Z: 11 5.654 1.796 -0.018 0.467 0.900 0.600 CB 1.166 Z: 19 39.023 2.072 1.337 0.900 1.000 0.611 CB 1.357 19 residues pruned to eliminate duplicates Z: 17 14.470 1.943 0.670 0.522 0.875 0.688 CB 1.246 17 residues pruned to eliminate duplicates Z: 14 15.070 1.798 0.461 0.764 1.000 0.538 CB 1.258 14 residues pruned to eliminate duplicates Z: 29 32.750 2.124 0.538 0.858 0.929 0.679 CB 1.502 29 residues pruned to eliminate duplicates Z: 28 37.018 2.186 0.582 0.863 0.963 0.741 CB 1.568 28 residues pruned to eliminate duplicates Z: 42 57.817 2.189 1.044 0.749 0.976 0.756 CB 1.656 41 residues pruned to eliminate duplicates Z: 28 49.962 2.132 0.991 0.914 1.000 0.704 CB 1.602 28 residues pruned to eliminate duplicates Z: 9 11.703 1.928 0.652 0.787 0.750 0.625 CB 1.347 9 residues pruned to eliminate duplicates Z: 25 25.301 2.049 0.795 0.528 0.958 0.542 CB 1.425 24 residues pruned to eliminate duplicates Z: 54 57.213 2.229 0.929 0.699 0.943 0.736 CB 1.616 54 residues pruned to eliminate duplicates Z: 27 40.209 2.192 0.862 0.869 0.962 0.654 CB 1.468 27 residues pruned to eliminate duplicates Z: 25 25.875 1.998 0.765 0.664 0.917 0.792 CB 1.404 25 residues pruned to eliminate duplicates Z: 40 59.213 2.193 1.060 0.785 0.974 0.667 CB 1.677 42 residues pruned to eliminate duplicates Z: 14 23.067 2.202 0.899 0.572 0.923 0.615 CB 1.547 14 residues pruned to eliminate duplicates Z: 22 16.076 1.861 0.519 0.533 1.000 0.667 CB 1.201 22 residues pruned to eliminate duplicates Z: 18 28.380 1.994 0.772 0.893 0.941 0.882 CA 1.486 18 residues pruned to eliminate duplicates Z: 16 30.079 2.125 1.101 0.874 0.933 0.667 CB 1.357 16 residues pruned to eliminate duplicates Z: 24 23.255 2.004 0.754 0.896 0.870 0.609 CB 1.136 24 residues pruned to eliminate duplicates Z: 12 19.401 2.148 0.998 0.465 0.909 0.727 CB 1.554 13 residues pruned to eliminate duplicates Z: 11 18.265 1.986 0.570 0.789 0.900 0.700 CA 1.596 11 residues pruned to eliminate duplicates Z: 17 26.060 2.118 0.797 0.887 0.938 0.625 CB 1.316 17 residues pruned to eliminate duplicates Z: 14 40.330 2.255 1.196 0.796 1.000 1.000 CB 1.743 19 residues pruned to eliminate duplicates Z: 12 17.816 2.080 0.612 0.812 0.818 0.636 CB 1.493 12 residues pruned to eliminate duplicates Z: 15 14.781 1.823 0.209 0.919 1.000 1.000 CA 1.263 15 residues pruned to eliminate duplicates Z: 11 22.184 1.937 0.605 0.868 1.000 1.000 CA 1.650 11 residues pruned to eliminate duplicates Z: 53 48.742 2.116 0.994 0.607 0.942 0.692 CB 1.536 53 residues pruned to eliminate duplicates Z: 27 43.017 2.248 0.747 0.895 0.962 0.654 CB 1.601 27 residues pruned to eliminate duplicates Z: 28 38.750 2.193 0.682 0.879 0.963 0.593 CB 1.522 28 residues pruned to eliminate duplicates Z: 15 32.244 2.118 1.170 0.692 1.000 0.929 CB 1.573 13 residues pruned to eliminate duplicates Z: 11 11.127 1.847 0.509 0.573 0.900 0.600 N 1.306 Z: 30 49.822 2.291 0.994 0.768 1.000 0.897 CB 1.598 30 residues pruned to eliminate duplicates Z: 26 37.007 2.040 0.846 0.889 0.920 0.680 CB 1.538 26 residues pruned to eliminate duplicates Z: 27 38.078 2.183 0.741 0.886 0.923 0.692 CB 1.535 27 residues pruned to eliminate duplicates Z: 13 14.567 2.029 0.701 0.564 0.917 0.750 CB 1.249 16 residues pruned to eliminate duplicates Z: 7 11.454 2.082 0.426 0.884 1.000 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 47 51.336 2.149 0.962 0.693 0.978 0.783 CB 1.538 47 residues pruned to eliminate duplicates Z: 11 19.052 2.010 0.811 0.799 1.000 0.700 CB 1.274 11 residues pruned to eliminate duplicates Z: 14 23.740 2.116 0.884 0.757 0.923 0.769 CB 1.423 14 residues pruned to eliminate duplicates Z: 27 24.478 1.947 0.487 0.882 0.962 0.692 CB 1.248 27 residues pruned to eliminate duplicates Z: 51 41.888 2.132 0.656 0.665 0.960 0.660 CB 1.500 51 residues pruned to eliminate duplicates Z: 26 46.048 2.221 0.812 0.912 1.000 0.840 CB 1.621 26 residues pruned to eliminate duplicates Z: 28 35.434 2.170 0.590 0.851 0.926 0.741 CB 1.581 28 residues pruned to eliminate duplicates Z: 17 39.859 2.181 1.243 0.932 0.938 0.750 CB 1.517 17 residues pruned to eliminate duplicates Z: 6 3.630 1.847 -0.084 0.556 1.000 0.600 CB 0.909 Z: 30 18.339 1.913 0.829 0.452 0.793 0.517 CB 1.290 30 residues pruned to eliminate duplicates Z: 25 23.360 1.915 0.891 0.555 0.917 0.625 CB 1.361 25 residues pruned to eliminate duplicates Z: 7 9.495 1.865 0.863 0.576 0.667 0.667 CB 1.556 7 residues pruned to eliminate duplicates Z: 30 43.721 2.200 1.111 0.679 0.966 0.655 CB 1.536 30 residues pruned to eliminate duplicates Z: 11 18.620 2.050 0.903 0.680 0.900 0.800 CB 1.422 11 residues pruned to eliminate duplicates Z: 28 36.338 2.104 0.775 0.865 0.926 0.630 CB 1.481 28 residues pruned to eliminate duplicates Z: 24 16.439 1.944 0.648 0.501 0.870 0.565 CB 1.229 37 residues pruned to eliminate duplicates Z: 28 39.233 2.171 0.671 0.877 1.000 0.630 CB 1.512 28 residues pruned to eliminate duplicates Z: 79 59.546 2.165 0.854 0.680 0.949 0.679 CB 1.501 81 residues pruned to eliminate duplicates Z: 44 53.968 2.244 0.898 0.737 0.953 0.744 CB 1.639 44 residues pruned to eliminate duplicates Z: 71 53.908 2.085 0.851 0.658 0.986 0.800 CB 1.462 131 residues pruned to eliminate duplicates Z: 15 34.653 2.068 1.137 0.791 1.000 0.786 CA 1.623 16 residues pruned to eliminate duplicates Z: 28 40.394 2.163 0.692 0.888 1.000 0.556 CB 1.530 28 residues pruned to eliminate duplicates Z: 19 29.204 2.153 0.653 0.890 1.000 0.889 CB 1.391 19 residues pruned to eliminate duplicates Z: 26 39.338 2.203 0.767 0.880 0.920 0.720 CB 1.592 Z: 53 53.115 2.221 0.826 0.700 0.942 0.731 CB 1.607 53 residues pruned to eliminate duplicates Z: 17 29.959 2.094 0.653 0.938 1.000 1.000 CB 1.505 17 residues pruned to eliminate duplicates Z: 19 35.694 2.088 1.276 0.850 1.000 0.556 CB 1.311 19 residues pruned to eliminate duplicates Z: 47 55.618 2.181 1.013 0.670 0.957 0.826 CB 1.669 47 residues pruned to eliminate duplicates Z: 29 37.537 2.017 0.939 0.730 1.000 0.786 CB 1.475 29 residues pruned to eliminate duplicates Z: 15 18.181 1.789 0.864 0.557 0.929 0.786 CB 1.484 15 residues pruned to eliminate duplicates Z: 20 23.847 1.945 0.862 0.617 0.947 0.579 CB 1.427 20 residues pruned to eliminate duplicates Z: 14 11.295 1.919 0.510 0.504 0.923 0.769 CB 1.166 Z: 39 39.434 2.168 0.869 0.542 0.947 0.763 CB 1.598 39 residues pruned to eliminate duplicates Z: 23 26.619 2.060 1.134 0.514 0.864 0.636 CB 1.474 23 residues pruned to eliminate duplicates Z: 28 35.512 2.224 0.704 0.780 0.926 0.815 CB 1.522 17 residues pruned to eliminate duplicates Z: 14 27.319 1.917 0.872 0.948 1.000 0.923 CB 1.458 14 residues pruned to eliminate duplicates Z: 30 25.392 2.014 0.788 0.551 0.931 0.586 CB 1.338 30 residues pruned to eliminate duplicates Z: 26 38.295 2.029 0.770 0.881 0.960 0.760 CB 1.609 26 residues pruned to eliminate duplicates Z: 12 5.836 1.731 0.398 0.235 0.818 0.636 CA 1.210 12 residues pruned to eliminate duplicates Z: 25 23.425 2.004 0.532 0.862 1.000 0.625 CB 1.143 25 residues pruned to eliminate duplicates Z: 11 15.133 2.047 0.333 0.779 0.900 0.600 CB 1.524 11 residues pruned to eliminate duplicates Z: 8 14.167 1.899 0.741 0.813 1.000 0.714 N 1.234 Z: 11 9.693 1.983 0.090 0.817 0.900 0.400 CB 1.197 11 residues pruned to eliminate duplicates Z: 21 9.008 1.743 0.455 0.369 0.800 0.500 CB 1.142 15 residues pruned to eliminate duplicates Z: 15 15.820 1.774 0.809 0.545 1.000 0.786 CB 1.261 15 residues pruned to eliminate duplicates Z: 17 12.932 1.788 0.639 0.531 0.938 0.500 CB 1.142 16 residues pruned to eliminate duplicates Z: 16 34.655 2.216 0.931 0.919 1.000 0.800 CB 1.474 16 residues pruned to eliminate duplicates Z: 27 28.146 2.079 0.545 0.803 0.885 0.615 CB 1.491 27 residues pruned to eliminate duplicates Z: 17 37.509 2.150 1.127 0.941 1.000 0.938 CB 1.423 17 residues pruned to eliminate duplicates Z: 26 41.665 2.153 0.685 0.911 1.000 0.680 CB 1.628 26 residues pruned to eliminate duplicates Z: 16 20.669 1.827 0.715 0.931 1.000 0.867 CB 1.191 16 residues pruned to eliminate duplicates Z: 25 23.993 2.017 0.651 0.881 0.958 0.708 CB 1.111 25 residues pruned to eliminate duplicates Z: 53 53.674 2.250 0.855 0.714 0.923 0.692 CB 1.591 53 residues pruned to eliminate duplicates Z: 15 18.732 1.899 0.752 0.608 1.000 0.714 CB 1.357 21 residues pruned to eliminate duplicates Z: 28 33.141 2.117 0.677 0.867 0.889 0.741 CB 1.478 28 residues pruned to eliminate duplicates Z: 8 5.449 1.825 -0.069 0.771 1.000 0.857 CB 0.954 5 residues pruned to eliminate duplicates Z: 27 48.414 2.203 0.821 0.895 1.000 0.654 CB 1.697 27 residues pruned to eliminate duplicates Z: 18 30.197 2.031 1.031 0.904 1.000 0.706 CB 1.264 18 residues pruned to eliminate duplicates Z: 54 53.610 2.201 0.816 0.720 0.943 0.660 CB 1.602 54 residues pruned to eliminate duplicates 6 1.782 1.572 -0.394 0.648 0.800 0.800 CB 0.911 ? Z: 18 36.647 2.179 1.125 0.921 0.941 0.765 CB 1.435 18 residues pruned to eliminate duplicates Z: 18 18.114 1.974 0.343 0.878 1.000 0.941 CB 1.203 18 residues pruned to eliminate duplicates Z: 11 12.949 1.955 0.229 0.758 0.900 0.500 CB 1.505 11 residues pruned to eliminate duplicates Z: 29 40.659 2.092 0.933 0.875 0.964 0.714 CB 1.433 29 residues pruned to eliminate duplicates Z: 29 36.126 2.133 0.696 0.854 0.929 0.571 CB 1.501 29 residues pruned to eliminate duplicates Z: 27 41.261 2.210 0.807 0.891 0.962 0.538 CB 1.515 27 residues pruned to eliminate duplicates Z: 14 20.220 1.966 0.766 0.616 1.000 0.846 CB 1.447 15 residues pruned to eliminate duplicates Z: 27 22.407 1.994 0.832 0.554 0.923 0.654 CB 1.236 27 residues pruned to eliminate duplicates Z: 14 25.890 1.973 0.731 0.943 1.000 0.769 CB 1.456 14 residues pruned to eliminate duplicates Z: 28 14.133 1.831 0.675 0.451 0.778 0.630 CB 1.199 28 residues pruned to eliminate duplicates Z: 26 44.550 2.226 0.724 0.900 1.000 0.800 CB 1.658 26 residues pruned to eliminate duplicates Z: 24 23.853 1.988 0.729 0.894 0.870 0.609 CB 1.194 24 residues pruned to eliminate duplicates Z: 39 47.526 2.196 0.868 0.805 0.947 0.711 CB 1.520 38 residues pruned to eliminate duplicates Z: 26 21.140 2.054 0.708 0.563 0.880 0.480 CB 1.289 26 residues pruned to eliminate duplicates Z: 15 16.569 1.756 0.770 0.848 1.000 0.571 CB 1.057 15 residues pruned to eliminate duplicates Z: 49 34.244 2.055 0.745 0.694 0.896 0.562 CB 1.289 49 residues pruned to eliminate duplicates Z: 20 20.914 2.000 0.415 0.892 0.947 0.684 CB 1.286 20 residues pruned to eliminate duplicates Z: 10 8.269 1.884 0.325 0.832 0.889 0.778 CB 0.933 10 residues pruned to eliminate duplicates Z: 28 39.485 2.150 0.699 0.881 0.963 0.778 CB 1.565 28 residues pruned to eliminate duplicates Z: 26 30.317 2.076 0.920 0.614 1.000 0.760 CB 1.365 26 residues pruned to eliminate duplicates Z: 15 19.444 2.033 0.763 0.597 1.000 0.571 CB 1.322 15 residues pruned to eliminate duplicates Z: 12 14.907 1.882 0.727 0.852 1.000 0.818 CB 1.023 12 residues pruned to eliminate duplicates Z: 15 19.062 1.854 0.477 0.951 1.000 0.929 CB 1.282 15 residues pruned to eliminate duplicates Z: 16 29.395 2.112 1.104 0.908 0.933 0.600 CB 1.299 16 residues pruned to eliminate duplicates Z: 9 5.534 1.818 0.118 0.394 0.750 0.500 N 1.435 9 residues pruned to eliminate duplicates Z: 28 31.633 2.125 0.512 0.878 0.926 0.519 CB 1.485 28 residues pruned to eliminate duplicates Z: 25 22.015 1.974 0.335 0.865 0.958 0.708 CB 1.303 25 residues pruned to eliminate duplicates Z: 13 20.743 2.055 0.893 0.735 0.917 0.833 CB 1.360 13 residues pruned to eliminate duplicates Z: 14 17.213 1.897 0.760 0.596 0.923 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 18 23.832 1.924 0.916 0.584 0.941 0.706 CB 1.536 18 residues pruned to eliminate duplicates Z: 12 4.483 1.525 0.038 0.465 0.727 0.545 N 1.217 Z: 10 16.733 2.113 0.409 0.840 0.889 0.778 CB 1.573 10 residues pruned to eliminate duplicates Z: 25 25.897 1.967 0.648 0.911 0.958 0.708 CB 1.206 25 residues pruned to eliminate duplicates Z: 16 32.891 2.228 0.631 0.930 1.000 0.800 CB 1.634 16 residues pruned to eliminate duplicates Z: 24 18.271 1.865 0.795 0.454 0.957 0.522 CB 1.247 38 residues pruned to eliminate duplicates Z: 28 37.298 2.070 0.622 0.898 1.000 0.778 CB 1.530 28 residues pruned to eliminate duplicates Z: 8 5.483 1.798 -0.317 0.693 1.000 0.714 N 1.414 Z: 18 38.238 2.058 1.242 0.894 1.000 0.765 CB 1.442 18 residues pruned to eliminate duplicates Z: 54 41.633 2.124 0.700 0.568 0.943 0.642 CB 1.571 54 residues pruned to eliminate duplicates Z: 42 34.071 2.073 0.763 0.732 0.927 0.756 CB 1.275 43 residues pruned to eliminate duplicates Z: 15 17.371 1.801 0.501 0.856 1.000 0.714 CB 1.267 15 residues pruned to eliminate duplicates Z: 49 31.051 1.949 0.878 0.638 0.833 0.521 CB 1.291 49 residues pruned to eliminate duplicates Z: 26 41.240 2.243 0.622 0.895 1.000 0.880 CB 1.625 25 residues pruned to eliminate duplicates Z: 27 40.698 2.112 0.845 0.878 0.962 0.692 CB 1.546 27 residues pruned to eliminate duplicates Z: 14 26.004 1.964 0.811 0.913 1.000 0.846 CB 1.434 14 residues pruned to eliminate duplicates Z: 17 11.165 1.784 0.764 0.527 0.812 0.688 CB 1.063 17 residues pruned to eliminate duplicates Z: 6 5.604 1.763 0.420 0.395 0.800 0.400 CB 1.398 6 residues pruned to eliminate duplicates Z: 15 17.563 1.788 0.840 0.536 1.000 0.714 CB 1.378 14 residues pruned to eliminate duplicates Z: 19 28.915 2.148 0.717 0.886 0.889 0.889 CB 1.500 19 residues pruned to eliminate duplicates Z: 12 12.136 1.822 0.596 0.812 1.000 0.636 CB 0.959 12 residues pruned to eliminate duplicates Z: 51 35.476 2.049 0.704 0.704 0.940 0.660 CB 1.270 51 residues pruned to eliminate duplicates Z: 26 33.832 2.183 0.774 0.878 0.840 0.440 CB 1.510 26 residues pruned to eliminate duplicates Z: 17 30.917 2.191 0.641 0.929 0.938 0.938 CB 1.605 17 residues pruned to eliminate duplicates Z: 28 26.575 2.003 0.669 0.563 1.000 0.667 CB 1.440 28 residues pruned to eliminate duplicates Z: 28 40.959 2.159 0.940 0.872 0.963 0.741 CB 1.425 28 residues pruned to eliminate duplicates Z: 10 15.849 2.019 0.428 0.898 0.889 0.556 CB 1.474 10 residues pruned to eliminate duplicates Z: 12 10.482 1.715 1.066 0.456 0.727 0.636 CB 1.284 12 residues pruned to eliminate duplicates Z: 42 40.451 2.108 0.891 0.618 0.951 0.732 CB 1.490 42 residues pruned to eliminate duplicates Z: 8 10.471 1.792 0.753 0.660 0.857 0.714 CB 1.267 8 residues pruned to eliminate duplicates Z: 17 16.766 1.933 0.608 0.462 1.000 0.562 CB 1.402 17 residues pruned to eliminate duplicates Z: 6 2.494 1.579 0.334 0.290 0.600 0.600 CB 1.117 Z: 16 12.522 1.818 0.488 0.558 0.867 0.667 CB 1.303 16 residues pruned to eliminate duplicates Z: 18 24.500 1.943 0.802 0.842 1.000 0.765 CB 1.265 18 residues pruned to eliminate duplicates Z: 8 6.864 1.574 0.368 0.688 0.857 0.571 CB 1.183 Z: 79 61.794 2.176 0.885 0.715 0.949 0.679 CB 1.480 118 residues pruned to eliminate duplicates Z: 24 25.563 2.007 0.526 0.881 1.000 0.783 CB 1.261 24 residues pruned to eliminate duplicates Z: 18 11.842 1.966 0.786 0.494 0.765 0.471 CB 1.076 18 residues pruned to eliminate duplicates Z: 10 4.298 1.683 0.502 0.330 0.667 0.333 CB 1.024 10 residues pruned to eliminate duplicates Z: 8 19.623 1.947 1.166 0.781 1.000 0.857 CA 1.373 8 residues pruned to eliminate duplicates Z: 11 4.519 1.611 0.014 0.575 0.800 0.500 CB 1.018 Z: 11 8.693 2.021 -0.111 0.733 1.000 0.800 CB 1.241 11 residues pruned to eliminate duplicates Z: 11 15.152 2.021 0.525 0.773 1.000 0.800 CB 1.221 11 residues pruned to eliminate duplicates Z: 27 43.858 2.121 0.916 0.892 0.962 0.731 CB 1.582 27 residues pruned to eliminate duplicates Z: 17 29.624 2.074 1.093 0.914 1.000 0.688 CB 1.207 17 residues pruned to eliminate duplicates Z: 13 10.433 1.717 0.949 0.466 0.833 0.667 N 1.117 13 residues pruned to eliminate duplicates Z: 17 18.812 1.744 0.426 0.920 1.000 0.875 CB 1.332 17 residues pruned to eliminate duplicates Z: 19 29.760 2.048 0.846 0.898 1.000 0.778 CB 1.327 19 residues pruned to eliminate duplicates Z: 18 17.398 1.914 0.912 0.556 0.882 0.647 CB 1.238 Z: 14 12.970 2.073 0.521 0.497 0.923 0.538 CB 1.239 14 residues pruned to eliminate duplicates Z: 29 37.229 2.128 0.694 0.871 0.964 0.536 CB 1.477 29 residues pruned to eliminate duplicates Z: 9 7.436 1.823 0.094 0.624 1.000 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 10 13.754 2.063 0.500 0.746 1.000 0.333 CB 1.189 10 residues pruned to eliminate duplicates Z: 14 12.701 1.748 1.014 0.423 0.923 0.692 CA 1.175 14 residues pruned to eliminate duplicates Z: 6 4.692 1.775 -0.046 0.889 1.000 1.000 CB 0.892 5 residues pruned to eliminate duplicates Z: 25 17.618 1.924 0.599 0.859 0.833 0.375 CB 1.032 25 residues pruned to eliminate duplicates Z: 25 22.450 1.984 0.520 0.875 0.917 0.708 CB 1.205 25 residues pruned to eliminate duplicates Z: 16 23.757 1.828 0.805 0.936 1.000 0.733 CB 1.295 16 residues pruned to eliminate duplicates Z: 11 5.453 1.523 0.191 0.508 0.800 0.700 C 1.179 12 residues pruned to eliminate duplicates Z: 22 13.154 1.729 0.637 0.340 0.952 0.476 CA 1.268 22 residues pruned to eliminate duplicates Z: 27 31.336 2.072 0.742 0.881 0.846 0.654 CB 1.457 27 residues pruned to eliminate duplicates Z: 25 40.741 2.216 0.712 0.882 0.958 0.750 CB 1.655 25 residues pruned to eliminate duplicates Z: 6 4.159 1.491 0.474 0.499 0.800 0.200 CA 1.059 Z: 18 28.170 2.081 0.962 0.821 0.941 0.353 CB 1.346 18 residues pruned to eliminate duplicates Z: 8 7.824 1.850 -0.078 0.766 1.000 0.857 CB 1.370 9 residues pruned to eliminate duplicates Z: 15 22.671 1.839 0.744 0.907 1.000 0.786 CB 1.343 15 residues pruned to eliminate duplicates Z: 9 3.592 1.683 0.050 0.377 0.875 0.625 CB 0.937 8 residues pruned to eliminate duplicates Z: 8 3.773 1.542 0.442 0.300 0.857 0.286 CB 0.936 Z: 9 11.080 1.862 0.763 0.456 0.875 0.500 CA 1.427 9 residues pruned to eliminate duplicates Z: 7 8.889 2.036 0.017 0.648 1.000 0.500 CB 1.526 10 residues pruned to eliminate duplicates Z: 14 23.997 1.906 0.749 0.907 1.000 0.923 CB 1.419 14 residues pruned to eliminate duplicates Z: 12 19.069 1.982 0.660 0.743 1.000 0.636 CB 1.406 12 residues pruned to eliminate duplicates Z: 8 3.412 1.745 0.250 0.210 0.714 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 34 38.737 2.080 0.861 0.715 0.970 0.848 CB 1.478 59 residues pruned to eliminate duplicates Z: 18 31.965 2.020 1.182 0.911 0.941 0.588 CB 1.324 18 residues pruned to eliminate duplicates Z: 41 39.049 2.139 0.771 0.654 0.975 0.700 CB 1.448 41 residues pruned to eliminate duplicates Z: 13 15.678 1.940 0.246 0.735 1.000 0.750 CB 1.516 13 residues pruned to eliminate duplicates Z: 19 17.505 1.886 0.658 0.592 0.944 0.722 CB 1.280 19 residues pruned to eliminate duplicates Z: 13 34.441 2.189 1.054 0.786 1.000 0.917 CB 1.719 13 residues pruned to eliminate duplicates Z: 11 23.315 2.361 0.489 0.683 1.000 0.900 CB 1.773 6 residues pruned to eliminate duplicates Z: 19 20.991 2.045 0.661 0.647 0.944 0.778 CB 1.344 19 residues pruned to eliminate duplicates Z: 81 52.441 2.120 0.726 0.689 0.950 0.688 CB 1.419 81 residues pruned to eliminate duplicates Z: 27 34.451 2.202 0.511 0.865 0.962 0.577 CB 1.546 27 residues pruned to eliminate duplicates Z: 13 21.714 2.020 0.698 0.787 1.000 0.583 CB 1.419 13 residues pruned to eliminate duplicates Z: 14 28.278 2.214 1.024 0.652 0.923 0.846 CB 1.646 15 residues pruned to eliminate duplicates Z: 27 35.538 2.093 0.862 0.845 0.923 0.654 CB 1.440 27 residues pruned to eliminate duplicates Z: 36 27.622 1.975 0.716 0.553 0.914 0.629 CB 1.430 81 residues pruned to eliminate duplicates Z: 27 39.278 2.099 0.885 0.746 0.962 0.769 CB 1.624 27 residues pruned to eliminate duplicates Z: 56 42.655 2.048 0.770 0.697 0.945 0.509 CB 1.402 56 residues pruned to eliminate duplicates Z: 9 3.176 1.588 -0.035 0.442 1.000 0.625 CB 0.778 Z: 46 46.572 2.107 0.939 0.708 0.933 0.711 CB 1.507 46 residues pruned to eliminate duplicates Z: 14 12.089 1.911 0.555 0.577 0.923 0.692 CB 1.134 Z: 11 11.789 1.917 0.621 0.793 1.000 0.900 N 0.928 Z: 37 41.023 2.111 0.773 0.727 0.972 0.806 CB 1.531 20 residues pruned to eliminate duplicates Z: 70 50.813 2.075 1.045 0.567 0.913 0.667 CB 1.480 70 residues pruned to eliminate duplicates Z: 10 4.394 1.588 0.068 0.437 0.889 0.778 CB 1.037 6 residues pruned to eliminate duplicates Z: 26 23.426 1.920 0.644 0.886 0.920 0.640 CB 1.163 Z: 7 6.567 1.655 0.402 0.521 0.833 0.667 O 1.358 Z: 18 32.139 2.208 0.683 0.918 1.000 0.882 CB 1.479 18 residues pruned to eliminate duplicates Z: 7 2.330 1.171 0.335 0.408 0.833 0.500 CB 0.804 Z: 7 7.324 1.918 0.194 0.598 0.833 0.333 CA 1.427 5 residues pruned to eliminate duplicates Z: 24 26.344 2.065 0.648 0.633 0.913 0.565 CA 1.560 24 residues pruned to eliminate duplicates 7 1.250 1.524 0.200 0.279 0.500 0.500 CB 0.716 ? Z: 31 40.655 2.117 0.824 0.724 1.000 0.833 CB 1.570 31 residues pruned to eliminate duplicates Z: 30 22.115 2.001 0.803 0.495 0.931 0.586 CB 1.228 30 residues pruned to eliminate duplicates Z: 14 21.999 1.747 0.984 0.899 1.000 0.769 CB 1.258 14 residues pruned to eliminate duplicates Z: 21 15.018 1.872 0.560 0.569 0.800 0.350 CA 1.345 21 residues pruned to eliminate duplicates Z: 6 2.141 1.693 -0.218 0.793 1.000 1.000 CB 0.559 Z: 41 52.954 2.262 0.862 0.798 0.950 0.675 CB 1.612 41 residues pruned to eliminate duplicates Z: 8 11.233 1.787 0.653 0.790 1.000 0.857 N 1.114 7 residues pruned to eliminate duplicates Z: 10 5.976 1.695 -0.031 0.775 0.889 0.667 CB 1.070 8 residues pruned to eliminate duplicates Z: 16 13.457 1.890 0.590 0.426 1.000 0.733 CB 1.249 16 residues pruned to eliminate duplicates Z: 9 15.493 2.137 0.459 0.858 0.875 0.750 CB 1.479 9 residues pruned to eliminate duplicates Z: 10 5.493 1.785 -0.313 0.786 1.000 1.000 CB 1.162 6 residues pruned to eliminate duplicates Z: 10 17.970 1.990 0.691 0.891 1.000 1.000 N 1.280 8 residues pruned to eliminate duplicates Z: 6 3.337 1.700 0.269 0.272 0.600 0.600 N 1.493 Z: 7 7.875 1.750 0.929 0.548 0.833 0.667 N 1.091 Z: 31 30.436 2.053 0.870 0.508 0.967 0.700 CB 1.486 44 residues pruned to eliminate duplicates Z: 14 19.819 2.003 0.707 0.923 1.000 0.462 CB 1.130 14 residues pruned to eliminate duplicates Z: 40 36.991 2.134 0.820 0.642 0.923 0.718 CB 1.447 40 residues pruned to eliminate duplicates Z: 85 65.020 2.147 0.891 0.672 0.929 0.667 CB 1.606 85 residues pruned to eliminate duplicates Z: 54 57.465 2.200 0.978 0.687 0.962 0.698 CB 1.589 54 residues pruned to eliminate duplicates Z: 6 6.007 1.710 0.105 0.879 1.000 1.000 CB 1.031 Z: 54 52.853 2.189 0.810 0.708 0.925 0.698 CB 1.641 54 residues pruned to eliminate duplicates Z: 18 18.784 2.003 0.346 0.874 1.000 0.706 CB 1.230 18 residues pruned to eliminate duplicates Z: 9 5.119 1.527 0.976 0.478 0.750 0.500 CB 0.817 Z: 15 26.121 2.084 0.903 0.689 1.000 0.786 CB 1.480 15 residues pruned to eliminate duplicates Z: 16 26.712 1.859 0.944 0.897 0.933 0.600 CB 1.464 Z: 15 28.256 1.857 1.070 0.931 1.000 0.786 CB 1.374 15 residues pruned to eliminate duplicates Z: 22 26.125 1.914 0.914 0.803 0.857 0.524 CB 1.393 22 residues pruned to eliminate duplicates Z: 12 22.146 2.056 1.005 0.618 0.909 0.545 CB 1.594 12 residues pruned to eliminate duplicates Z: 46 45.318 2.177 0.778 0.698 0.956 0.733 CB 1.525 46 residues pruned to eliminate duplicates Z: 10 3.298 1.584 0.248 0.364 0.778 0.667 CB 0.828 Z: 6 8.639 1.757 0.860 0.614 1.000 0.600 C 1.061 Z: 31 34.580 2.096 0.723 0.725 1.000 0.900 CB 1.427 17 residues pruned to eliminate duplicates Z: 8 2.446 1.493 -0.059 0.683 0.857 0.571 CB 0.649 8 residues pruned to eliminate duplicates Z: 55 40.306 2.107 0.774 0.599 0.889 0.667 CB 1.502 55 residues pruned to eliminate duplicates Z: 11 24.205 1.970 0.737 0.917 1.000 0.600 CB 1.578 11 residues pruned to eliminate duplicates Z: 11 16.088 2.029 0.895 0.539 0.900 0.400 CB 1.415 16 residues pruned to eliminate duplicates Z: 7 5.560 1.710 0.075 0.826 0.833 0.833 CB 1.117 6 residues pruned to eliminate duplicates 7 1.213 1.678 0.167 0.549 1.000 0.500 CB 0.241 ? Z: 16 23.605 1.856 1.057 0.921 1.000 0.600 CB 1.123 16 residues pruned to eliminate duplicates Z: 6 2.152 1.030 0.623 0.620 1.000 0.800 O 0.515 Z: 8 10.193 1.907 0.584 0.535 0.857 0.857 CA 1.437 8 residues pruned to eliminate duplicates Z: 7 6.993 1.643 0.031 0.795 1.000 1.000 CB 1.301 7 residues pruned to eliminate duplicates Z: 42 33.594 2.060 0.769 0.642 0.902 0.732 CB 1.397 42 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.639 1.544 0.554 0.371 0.800 0.200 C 1.241 Z: 6 4.031 1.638 0.222 0.570 1.000 0.400 CB 0.842 6 residues pruned to eliminate duplicates Z: 8 16.472 2.010 0.657 0.820 1.000 0.714 N 1.417 15 residues pruned to eliminate duplicates Z: 6 5.372 1.647 0.819 0.331 0.800 0.600 CB 1.206 6 residues pruned to eliminate duplicates Z: 31 47.209 2.283 0.893 0.760 1.000 0.833 CB 1.583 31 residues pruned to eliminate duplicates Z: 41 48.811 2.220 0.692 0.762 1.000 0.700 CB 1.628 41 residues pruned to eliminate duplicates Z: 55 56.727 2.229 0.850 0.706 0.944 0.667 CB 1.644 55 residues pruned to eliminate duplicates Z: 83 73.821 2.221 0.964 0.713 0.963 0.732 CB 1.599 82 residues pruned to eliminate duplicates Z: 7 5.582 1.387 0.699 0.463 1.000 0.667 CA 1.004 Z: 7 7.707 1.486 0.702 0.470 1.000 0.667 N 1.282 14 residues pruned to eliminate duplicates Z: 54 55.105 2.231 0.899 0.690 0.925 0.585 CB 1.623 54 residues pruned to eliminate duplicates Z: 53 54.410 2.210 0.817 0.694 0.981 0.654 CB 1.605 53 residues pruned to eliminate duplicates Z: 56 47.463 2.177 0.708 0.673 0.927 0.618 CB 1.584 56 residues pruned to eliminate duplicates Z: 54 48.110 2.191 0.789 0.689 0.887 0.679 CB 1.599 54 residues pruned to eliminate duplicates Z: 54 54.531 2.215 0.848 0.705 0.962 0.698 CB 1.578 54 residues pruned to eliminate duplicates Z: 55 52.651 2.224 0.821 0.694 0.926 0.667 CB 1.600 55 residues pruned to eliminate duplicates Z: 100 68.371 2.184 0.786 0.648 0.960 0.707 CB 1.599 101 residues pruned to eliminate duplicates Z: 27 36.133 2.149 0.626 0.895 0.962 0.654 CB 1.511 27 residues pruned to eliminate duplicates Z: 42 48.279 2.226 0.856 0.720 0.951 0.610 CB 1.572 42 residues pruned to eliminate duplicates Z: 88 52.253 2.044 0.835 0.616 0.943 0.621 CB 1.420 88 residues pruned to eliminate duplicates Z: 69 48.378 2.118 0.855 0.627 0.897 0.588 CB 1.477 58 residues pruned to eliminate duplicates Z: 27 46.923 2.250 0.833 0.907 0.962 0.538 CB 1.650 27 residues pruned to eliminate duplicates Z: 31 46.672 2.281 0.903 0.780 0.967 0.800 CB 1.587 31 residues pruned to eliminate duplicates Z: 54 51.422 2.186 0.785 0.703 0.925 0.698 CB 1.628 54 residues pruned to eliminate duplicates Z: 42 46.962 2.213 0.826 0.707 0.951 0.537 CB 1.580 42 residues pruned to eliminate duplicates Z: 40 51.994 2.273 0.836 0.744 0.974 0.769 CB 1.645 40 residues pruned to eliminate duplicates Z: 31 46.757 2.277 0.863 0.766 1.000 0.867 CB 1.590 31 residues pruned to eliminate duplicates Z: 43 53.591 2.250 0.861 0.750 0.976 0.786 CB 1.619 43 residues pruned to eliminate duplicates Z: 52 58.198 2.255 0.841 0.720 0.980 0.706 CB 1.641 52 residues pruned to eliminate duplicates Z: 53 53.091 2.222 0.811 0.687 0.962 0.654 CB 1.603 53 residues pruned to eliminate duplicates Z: 82 66.530 2.234 0.805 0.692 0.951 0.778 CB 1.618 82 residues pruned to eliminate duplicates Z: 55 56.866 2.227 0.883 0.695 0.944 0.722 CB 1.635 55 residues pruned to eliminate duplicates Z: 42 44.892 2.184 0.773 0.726 0.927 0.610 CB 1.593 42 residues pruned to eliminate duplicates Z: 53 61.775 2.242 0.882 0.737 0.981 0.731 CB 1.674 53 residues pruned to eliminate duplicates Z: 41 49.277 2.229 0.835 0.732 0.975 0.725 CB 1.587 41 residues pruned to eliminate duplicates Z: 41 56.210 2.252 0.916 0.767 1.000 0.650 CB 1.626 41 residues pruned to eliminate duplicates Z: 53 57.626 2.216 0.927 0.672 0.981 0.692 CB 1.628 53 residues pruned to eliminate duplicates Z: 54 57.211 2.224 0.944 0.678 0.943 0.736 CB 1.636 54 residues pruned to eliminate duplicates Z: 69 55.093 2.158 0.895 0.582 0.941 0.721 CB 1.605 69 residues pruned to eliminate duplicates Z: 61 51.179 2.126 0.880 0.585 0.950 0.717 CB 1.604 61 residues pruned to eliminate duplicates Z: 57 49.410 2.190 0.818 0.644 0.911 0.643 CB 1.592 57 residues pruned to eliminate duplicates Z: 53 54.271 2.227 0.959 0.628 0.923 0.615 CB 1.657 53 residues pruned to eliminate duplicates Z: 55 59.079 2.236 0.924 0.704 0.963 0.722 CB 1.612 55 residues pruned to eliminate duplicates Z: 55 49.718 2.137 0.919 0.611 0.944 0.685 CB 1.572 55 residues pruned to eliminate duplicates Z: 102 67.138 2.172 0.812 0.632 0.960 0.693 CB 1.562 102 residues pruned to eliminate duplicates Z: 80 66.968 2.210 0.898 0.672 0.975 0.747 CB 1.572 80 residues pruned to eliminate duplicates Z: 18 18.594 2.023 0.917 0.426 0.882 0.471 CB 1.423 18 residues pruned to eliminate duplicates Z: 70 48.005 2.121 0.753 0.568 0.928 0.638 CB 1.569 70 residues pruned to eliminate duplicates Z: 83 66.205 2.219 0.810 0.677 0.963 0.756 CB 1.604 83 residues pruned to eliminate duplicates Z: 14 22.014 2.066 1.039 0.482 0.923 0.769 CB 1.598 14 residues pruned to eliminate duplicates Z: 100 65.661 2.146 0.847 0.625 0.949 0.717 CB 1.559 100 residues pruned to eliminate duplicates Z: 41 43.314 2.166 0.897 0.640 0.925 0.750 CB 1.581 41 residues pruned to eliminate duplicates Z: 82 62.239 2.161 0.895 0.670 0.914 0.704 CB 1.579 82 residues pruned to eliminate duplicates Z: 84 71.837 2.215 0.967 0.680 0.952 0.747 CB 1.611 84 residues pruned to eliminate duplicates Z: 44 47.194 2.143 0.946 0.617 0.977 0.744 CB 1.581 44 residues pruned to eliminate duplicates Z: 29 51.181 2.229 1.131 0.756 1.000 0.857 CB 1.621 29 residues pruned to eliminate duplicates Z: 29 47.553 2.233 1.016 0.766 1.000 0.821 CB 1.578 29 residues pruned to eliminate duplicates Z: 83 73.356 2.239 0.963 0.696 0.963 0.720 CB 1.600 83 residues pruned to eliminate duplicates Z: 46 47.242 2.149 0.898 0.647 0.978 0.667 CB 1.540 46 residues pruned to eliminate duplicates Z: 31 42.260 2.176 1.081 0.705 0.933 0.800 CB 1.514 31 residues pruned to eliminate duplicates Z: 85 71.906 2.195 0.954 0.692 0.964 0.750 CB 1.592 85 residues pruned to eliminate duplicates Z: 32 43.937 2.168 1.111 0.666 0.968 0.774 CB 1.528 32 residues pruned to eliminate duplicates Z: 27 51.259 2.254 1.116 0.785 1.000 0.885 CB 1.640 27 residues pruned to eliminate duplicates Z: 30 40.598 2.194 0.810 0.716 1.000 0.793 CB 1.562 30 residues pruned to eliminate duplicates Z: 29 43.016 2.228 0.906 0.710 0.964 0.857 CB 1.641 29 residues pruned to eliminate duplicates Z: 30 40.900 2.187 0.859 0.687 1.000 0.862 CB 1.574 30 residues pruned to eliminate duplicates Z: 59 46.396 2.115 0.854 0.581 0.931 0.741 CB 1.545 59 residues pruned to eliminate duplicates Z: 31 40.745 2.183 0.886 0.696 0.967 0.867 CB 1.563 26 residues pruned to eliminate duplicates Z: 11 21.071 2.142 1.022 0.835 0.900 0.700 CB 1.281 11 residues pruned to eliminate duplicates Z: 33 38.613 2.098 0.998 0.637 0.969 0.781 CB 1.479 33 residues pruned to eliminate duplicates Z: 29 42.964 2.228 0.930 0.731 0.929 0.893 CB 1.652 29 residues pruned to eliminate duplicates Z: 27 46.107 2.278 0.950 0.771 0.962 0.885 CB 1.666 27 residues pruned to eliminate duplicates Z: 38 43.342 2.138 1.035 0.603 0.919 0.811 CB 1.616 38 residues pruned to eliminate duplicates Z: 23 43.045 2.237 1.118 0.708 0.955 0.864 CB 1.680 25 residues pruned to eliminate duplicates Z: 16 23.627 2.041 0.971 0.759 0.800 0.600 CB 1.506 16 residues pruned to eliminate duplicates Z: 52 36.932 2.020 0.727 0.553 0.941 0.549 CB 1.496 52 residues pruned to eliminate duplicates Z: 24 17.179 1.887 0.587 0.463 0.957 0.609 CB 1.299 24 residues pruned to eliminate duplicates Z: 48 40.002 2.055 0.890 0.558 0.979 0.553 CB 1.450 48 residues pruned to eliminate duplicates Z: 60 36.940 2.062 0.789 0.517 0.915 0.542 CB 1.401 60 residues pruned to eliminate duplicates Z: 23 13.269 1.931 0.429 0.474 0.818 0.545 CB 1.287 23 residues pruned to eliminate duplicates Z: 45 35.938 2.064 0.844 0.584 0.932 0.523 CB 1.409 45 residues pruned to eliminate duplicates Z: 28 16.364 1.791 0.704 0.494 0.926 0.519 CB 1.122 28 residues pruned to eliminate duplicates Z: 22 15.287 1.941 0.529 0.487 0.905 0.571 CB 1.258 22 residues pruned to eliminate duplicates Z: 97 65.201 2.162 0.845 0.641 0.958 0.656 CB 1.526 97 residues pruned to eliminate duplicates Z: 25 15.900 1.875 0.636 0.423 0.917 0.583 CB 1.250 25 residues pruned to eliminate duplicates Z: 24 17.522 1.902 0.671 0.498 0.913 0.435 CB 1.261 24 residues pruned to eliminate duplicates Z: 51 41.790 2.104 0.961 0.576 0.900 0.540 CB 1.480 51 residues pruned to eliminate duplicates Z: 29 31.793 2.088 0.781 0.540 1.000 0.607 CB 1.554 29 residues pruned to eliminate duplicates Z: 31 20.996 1.979 0.815 0.423 0.833 0.567 CB 1.387 31 residues pruned to eliminate duplicates Z: 23 20.590 1.956 0.670 0.565 0.955 0.682 CB 1.323 23 residues pruned to eliminate duplicates Z: 20 20.763 1.868 0.791 0.590 0.947 0.579 CB 1.378 20 residues pruned to eliminate duplicates Z: 28 27.076 2.045 0.730 0.538 0.963 0.593 CB 1.473 28 residues pruned to eliminate duplicates Z: 36 30.806 1.870 0.896 0.566 0.971 0.543 CB 1.418 33 residues pruned to eliminate duplicates Z: 6 3.113 1.598 1.060 0.255 0.800 0.600 CA 0.700 Z: 6 7.035 1.735 0.434 0.373 1.000 0.200 N 1.449 Z: 8 5.731 1.750 0.355 0.404 0.857 0.143 CA 1.179 7 residues pruned to eliminate duplicates Z: 6 4.917 1.635 0.588 0.398 1.000 0.600 CA 0.943 Z: 6 4.538 1.669 0.569 0.371 0.800 0.600 CA 1.112 6 residues pruned to eliminate duplicates Z: 14 20.266 2.001 0.838 0.589 1.000 0.615 CB 1.403 15 residues pruned to eliminate duplicates Z: 7 5.470 1.819 0.454 0.127 1.000 0.500 CB 1.346 7 residues pruned to eliminate duplicates Z: 15 15.785 1.913 0.774 0.500 0.857 0.571 CB 1.451 15 residues pruned to eliminate duplicates Z: 13 17.110 2.017 0.801 0.533 1.000 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 20 13.256 1.747 0.550 0.487 0.947 0.632 CB 1.201 20 residues pruned to eliminate duplicates Z: 15 18.909 1.921 0.850 0.545 1.000 0.643 CB 1.361 15 residues pruned to eliminate duplicates Z: 16 14.243 1.863 0.788 0.452 0.867 0.533 CB 1.338 16 residues pruned to eliminate duplicates Z: 30 14.476 1.868 0.429 0.411 0.897 0.414 CB 1.233 30 residues pruned to eliminate duplicates Z: 6 2.564 1.705 0.039 0.457 0.600 0.600 CB 1.127 6 residues pruned to eliminate duplicates Z: 6 3.928 1.497 0.402 0.452 1.000 1.000 CB 0.879 Z: 6 6.587 1.600 0.875 0.419 1.000 0.800 CA 1.069 12 residues pruned to eliminate duplicates Z: 15 11.444 1.848 0.526 0.497 0.929 0.643 CB 1.172 15 residues pruned to eliminate duplicates Z: 12 14.012 2.104 0.634 0.530 0.909 0.636 CB 1.312 12 residues pruned to eliminate duplicates Z: 24 18.875 2.009 0.524 0.539 0.957 0.609 CB 1.293 38 residues pruned to eliminate duplicates Z: 14 13.191 1.916 0.817 0.519 0.846 0.538 CB 1.219 Z: 7 5.255 1.722 0.008 0.807 0.833 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 7 7.849 1.538 0.450 0.815 1.000 0.833 CB 1.093 6 residues pruned to eliminate duplicates Z: 9 5.821 1.495 0.310 0.787 0.875 0.750 CB 0.934 9 residues pruned to eliminate duplicates Z: 8 7.133 1.613 0.347 0.739 1.000 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 7 8.185 1.726 0.393 0.813 1.000 0.833 CB 1.058 8 residues pruned to eliminate duplicates Z: 16 30.036 2.246 0.498 0.927 1.000 0.867 CB 1.615 16 residues pruned to eliminate duplicates Z: 39 39.325 2.192 0.894 0.747 0.868 0.658 CB 1.420 39 residues pruned to eliminate duplicates Z: 39 41.503 2.206 0.772 0.791 0.895 0.684 CB 1.492 38 residues pruned to eliminate duplicates Z: 28 43.549 2.140 0.902 0.905 1.000 0.593 CB 1.465 26 residues pruned to eliminate duplicates Z: 27 42.707 2.223 0.805 0.903 1.000 0.731 CB 1.487 27 residues pruned to eliminate duplicates Z: 81 61.445 2.156 0.823 0.725 0.963 0.688 CB 1.483 81 residues pruned to eliminate duplicates Z: 80 56.675 2.171 0.814 0.696 0.924 0.696 CB 1.466 120 residues pruned to eliminate duplicates Z: 30 42.976 2.153 0.971 0.799 0.966 0.828 CB 1.500 Z: 27 38.559 2.199 0.691 0.897 0.962 0.654 CB 1.514 23 residues pruned to eliminate duplicates Z: 28 36.312 2.131 0.713 0.853 0.926 0.630 CB 1.529 28 residues pruned to eliminate duplicates Z: 55 43.693 2.157 0.639 0.680 0.963 0.648 CB 1.481 41 residues pruned to eliminate duplicates Z: 14 29.969 2.248 0.768 0.901 0.923 0.615 CB 1.616 14 residues pruned to eliminate duplicates Z: 44 42.559 2.108 0.814 0.737 0.907 0.698 CB 1.513 44 residues pruned to eliminate duplicates Z: 40 45.951 2.169 0.838 0.765 0.974 0.718 CB 1.498 40 residues pruned to eliminate duplicates Z: 53 50.835 2.175 0.842 0.721 0.981 0.712 CB 1.469 54 residues pruned to eliminate duplicates Z: 27 37.227 2.143 0.611 0.866 1.000 0.769 CB 1.547 27 residues pruned to eliminate duplicates Z: 42 45.489 2.147 0.841 0.755 0.976 0.732 CB 1.468 44 residues pruned to eliminate duplicates Z: 12 19.974 1.950 0.776 0.706 0.909 0.545 CB 1.585 12 residues pruned to eliminate duplicates Z: 39 42.921 2.196 0.832 0.756 0.921 0.737 CB 1.496 39 residues pruned to eliminate duplicates Z: 54 39.457 2.130 0.730 0.613 0.906 0.642 CB 1.459 54 residues pruned to eliminate duplicates Z: 12 14.740 1.863 0.426 0.809 0.909 0.455 CB 1.407 12 residues pruned to eliminate duplicates Z: 13 16.786 2.034 0.663 0.661 0.917 0.500 CB 1.346 13 residues pruned to eliminate duplicates Z: 15 18.797 2.065 0.674 0.658 0.929 0.357 CB 1.351 15 residues pruned to eliminate duplicates Z: 39 53.692 2.208 0.868 0.820 1.000 0.711 CB 1.600 39 residues pruned to eliminate duplicates Z: 6 4.777 1.699 0.854 0.386 1.000 0.400 CA 0.765 6 residues pruned to eliminate duplicates Z: 19 21.109 1.996 0.925 0.525 0.889 0.556 CB 1.422 19 residues pruned to eliminate duplicates Z: 17 23.789 2.055 0.917 0.557 0.938 0.562 CA 1.523 17 residues pruned to eliminate duplicates Z: 57 44.663 2.119 0.755 0.650 0.929 0.607 CB 1.503 57 residues pruned to eliminate duplicates Z: 42 45.788 2.131 0.958 0.700 0.927 0.585 CB 1.540 42 residues pruned to eliminate duplicates Z: 20 19.707 1.877 0.813 0.523 0.947 0.579 CB 1.370 20 residues pruned to eliminate duplicates Z: 81 55.908 2.118 0.802 0.629 0.913 0.650 CB 1.590 81 residues pruned to eliminate duplicates Z: 104 64.728 2.104 0.845 0.639 0.942 0.660 CB 1.531 104 residues pruned to eliminate duplicates Z: 43 52.461 2.147 1.007 0.767 0.952 0.667 CB 1.557 43 residues pruned to eliminate duplicates Z: 42 53.910 2.165 0.937 0.785 0.951 0.659 CB 1.642 42 residues pruned to eliminate duplicates Z: 92 68.192 2.127 0.938 0.743 0.956 0.714 CB 1.460 81 residues pruned to eliminate duplicates Z: 29 41.342 2.086 0.899 0.797 1.000 0.643 CB 1.520 29 residues pruned to eliminate duplicates Z: 53 56.581 2.192 0.959 0.715 0.942 0.712 CB 1.596 53 residues pruned to eliminate duplicates Z: 42 51.006 2.180 0.982 0.739 0.927 0.634 CB 1.605 42 residues pruned to eliminate duplicates Z: 53 57.005 2.188 0.932 0.723 0.962 0.692 CB 1.589 53 residues pruned to eliminate duplicates Z: 51 50.515 2.088 0.884 0.700 0.940 0.700 CB 1.610 51 residues pruned to eliminate duplicates Z: 54 50.827 2.182 0.932 0.685 0.925 0.679 CB 1.511 54 residues pruned to eliminate duplicates Z: 43 56.296 2.195 1.044 0.758 0.976 0.690 CB 1.576 43 residues pruned to eliminate duplicates Z: 58 51.147 2.149 0.968 0.658 0.912 0.614 CB 1.516 58 residues pruned to eliminate duplicates Z: 52 54.435 2.210 0.934 0.661 0.961 0.667 CB 1.599 52 residues pruned to eliminate duplicates Z: 52 54.558 2.198 0.859 0.692 0.980 0.667 CB 1.599 52 residues pruned to eliminate duplicates Z: 44 56.809 2.128 1.079 0.753 0.953 0.674 CB 1.639 44 residues pruned to eliminate duplicates Z: 53 58.229 2.214 0.906 0.726 0.981 0.712 CB 1.592 53 residues pruned to eliminate duplicates Z: 55 48.476 2.156 0.798 0.669 0.926 0.537 CB 1.572 55 residues pruned to eliminate duplicates Z: 53 59.391 2.224 0.898 0.741 0.981 0.769 CB 1.603 53 residues pruned to eliminate duplicates Z: 42 54.374 2.173 1.088 0.760 0.927 0.659 CB 1.603 42 residues pruned to eliminate duplicates Z: 46 44.447 2.045 0.836 0.698 0.911 0.644 CB 1.616 46 residues pruned to eliminate duplicates Z: 53 56.665 2.213 0.935 0.719 0.962 0.750 CB 1.566 53 residues pruned to eliminate duplicates Z: 43 49.759 2.175 0.980 0.701 0.905 0.643 CB 1.641 43 residues pruned to eliminate duplicates Z: 54 50.598 2.172 0.822 0.703 0.943 0.755 CB 1.548 54 residues pruned to eliminate duplicates Z: 56 50.849 2.153 0.848 0.679 0.945 0.673 CB 1.547 56 residues pruned to eliminate duplicates Z: 23 26.577 2.180 0.722 0.623 0.955 0.636 CB 1.408 23 residues pruned to eliminate duplicates Z: 101 65.329 2.133 0.881 0.628 0.950 0.690 CB 1.519 101 residues pruned to eliminate duplicates Z: 82 51.099 2.068 0.774 0.656 0.914 0.630 CB 1.465 82 residues pruned to eliminate duplicates Z: 23 28.018 2.200 0.838 0.597 0.909 0.500 CB 1.481 23 residues pruned to eliminate duplicates Z: 24 25.184 2.162 0.851 0.562 0.913 0.565 CB 1.354 24 residues pruned to eliminate duplicates Z: 55 42.566 2.139 0.715 0.620 0.926 0.593 CB 1.522 55 residues pruned to eliminate duplicates Z: 51 41.184 2.132 0.995 0.583 0.860 0.540 CB 1.471 51 residues pruned to eliminate duplicates Z: 53 50.346 2.179 0.852 0.696 0.923 0.712 CB 1.566 53 residues pruned to eliminate duplicates Z: 24 22.914 2.108 0.704 0.611 0.913 0.522 CB 1.311 24 residues pruned to eliminate duplicates Z: 16 12.071 2.040 0.423 0.410 0.867 0.533 CB 1.360 16 residues pruned to eliminate duplicates Z: 25 19.477 2.011 0.834 0.524 0.833 0.542 CB 1.264 25 residues pruned to eliminate duplicates Z: 14 13.474 2.014 0.593 0.420 0.923 0.615 CB 1.372 14 residues pruned to eliminate duplicates Z: 55 49.178 2.160 0.854 0.668 0.944 0.648 CB 1.515 55 residues pruned to eliminate duplicates Z: 14 18.069 2.155 0.699 0.549 0.923 0.692 CB 1.414 14 residues pruned to eliminate duplicates Z: 53 53.317 2.186 0.891 0.722 0.942 0.692 CB 1.554 53 residues pruned to eliminate duplicates Z: 14 14.999 2.044 0.627 0.523 1.000 0.538 CB 1.223 14 residues pruned to eliminate duplicates Z: 25 23.439 2.145 0.804 0.571 0.875 0.542 CB 1.320 25 residues pruned to eliminate duplicates Z: 13 19.439 2.114 0.868 0.520 1.000 0.500 CB 1.394 13 residues pruned to eliminate duplicates Z: 52 43.567 2.105 0.764 0.676 0.941 0.706 CB 1.485 52 residues pruned to eliminate duplicates Z: 30 41.454 2.061 1.002 0.692 0.966 0.862 CB 1.621 30 residues pruned to eliminate duplicates Z: 28 49.870 2.206 1.017 0.720 1.000 0.815 CB 1.768 28 residues pruned to eliminate duplicates Z: 28 50.359 2.194 1.028 0.736 1.000 0.926 CB 1.763 28 residues pruned to eliminate duplicates Z: 55 44.440 2.118 0.800 0.582 0.944 0.704 CB 1.553 55 residues pruned to eliminate duplicates Z: 26 55.293 2.274 1.095 0.769 1.000 0.880 CB 1.829 26 residues pruned to eliminate duplicates Z: 29 48.698 2.211 1.137 0.740 0.929 0.750 CB 1.691 29 residues pruned to eliminate duplicates Z: 53 44.212 2.153 0.808 0.580 0.942 0.654 CB 1.548 53 residues pruned to eliminate duplicates Z: 52 44.786 2.153 0.806 0.594 0.961 0.745 CB 1.535 52 residues pruned to eliminate duplicates Z: 53 47.788 2.164 0.874 0.597 0.942 0.692 CB 1.581 53 residues pruned to eliminate duplicates Z: 28 47.376 2.211 1.112 0.714 0.963 0.815 CB 1.671 28 residues pruned to eliminate duplicates Z: 28 48.243 2.229 1.114 0.756 0.926 0.815 CB 1.694 28 residues pruned to eliminate duplicates Z: 27 52.925 2.242 1.198 0.742 0.962 0.923 CB 1.764 27 residues pruned to eliminate duplicates Z: 28 47.243 2.221 1.105 0.743 0.926 0.815 CB 1.690 28 residues pruned to eliminate duplicates Z: 27 47.328 2.214 1.054 0.721 0.962 0.846 CB 1.738 27 residues pruned to eliminate duplicates Z: 29 48.984 2.182 1.052 0.715 0.964 0.821 CB 1.765 29 residues pruned to eliminate duplicates Z: 28 54.902 2.245 1.244 0.751 0.963 0.815 CB 1.741 28 residues pruned to eliminate duplicates Z: 28 49.102 2.210 1.173 0.726 0.926 0.852 CB 1.734 28 residues pruned to eliminate duplicates Z: 53 47.916 2.146 0.896 0.612 0.942 0.712 CB 1.558 53 residues pruned to eliminate duplicates Z: 28 47.454 2.183 1.274 0.714 0.926 0.852 CB 1.637 28 residues pruned to eliminate duplicates Z: 28 48.917 2.230 1.132 0.753 0.926 0.852 CB 1.707 28 residues pruned to eliminate duplicates Z: 29 48.355 2.187 1.019 0.717 0.964 0.821 CB 1.764 29 residues pruned to eliminate duplicates Z: 41 40.012 2.075 0.779 0.617 0.950 0.675 CB 1.615 41 residues pruned to eliminate duplicates Z: 28 49.324 2.209 1.092 0.741 0.963 0.778 CB 1.718 28 residues pruned to eliminate duplicates Z: 29 47.648 2.214 1.128 0.695 0.929 0.714 CB 1.723 29 residues pruned to eliminate duplicates Z: 28 48.121 2.233 1.146 0.691 0.926 0.630 CB 1.753 28 residues pruned to eliminate duplicates Z: 53 46.335 2.120 0.889 0.603 0.981 0.538 CB 1.483 53 residues pruned to eliminate duplicates Z: 73 47.126 2.051 0.738 0.621 0.972 0.681 CB 1.429 73 residues pruned to eliminate duplicates Z: 91 60.603 2.143 0.789 0.634 0.956 0.744 CB 1.538 91 residues pruned to eliminate duplicates Z: 53 48.837 2.147 0.944 0.604 0.962 0.654 CB 1.527 53 residues pruned to eliminate duplicates Z: 55 41.828 2.116 0.814 0.575 0.907 0.611 CB 1.521 55 residues pruned to eliminate duplicates Z: 28 19.539 2.049 0.513 0.463 0.963 0.704 CB 1.308 28 residues pruned to eliminate duplicates Z: 64 50.552 2.172 0.942 0.575 0.921 0.571 CB 1.526 64 residues pruned to eliminate duplicates Z: 43 39.693 2.115 0.957 0.608 0.905 0.643 CB 1.476 43 residues pruned to eliminate duplicates Z: 32 22.250 1.990 0.761 0.446 0.935 0.581 CB 1.289 32 residues pruned to eliminate duplicates Z: 72 50.304 2.054 0.933 0.586 0.958 0.592 CB 1.446 72 residues pruned to eliminate duplicates Z: 24 11.651 1.838 0.536 0.392 0.913 0.435 CB 1.057 24 residues pruned to eliminate duplicates Z: 25 24.481 2.083 0.870 0.501 0.958 0.500 CB 1.338 25 residues pruned to eliminate duplicates Z: 28 21.859 2.041 0.716 0.490 1.000 0.593 CB 1.213 28 residues pruned to eliminate duplicates Z: 64 37.959 2.042 0.711 0.593 0.937 0.619 CB 1.337 64 residues pruned to eliminate duplicates Z: 26 23.315 2.080 0.744 0.492 0.960 0.640 CB 1.350 26 residues pruned to eliminate duplicates Z: 57 48.838 2.130 0.900 0.609 0.964 0.679 CB 1.508 57 residues pruned to eliminate duplicates Z: 53 53.046 2.154 1.016 0.632 0.962 0.731 CB 1.557 53 residues pruned to eliminate duplicates Z: 27 21.981 2.015 0.785 0.487 0.923 0.500 CB 1.316 27 residues pruned to eliminate duplicates Z: 58 46.746 2.102 0.921 0.627 0.947 0.684 CB 1.436 58 residues pruned to eliminate duplicates Z: 54 49.125 2.132 1.018 0.611 0.943 0.642 CB 1.495 54 residues pruned to eliminate duplicates Z: 53 53.009 2.103 1.099 0.675 0.942 0.673 CB 1.504 53 residues pruned to eliminate duplicates Z: 53 43.414 2.123 0.998 0.591 0.904 0.615 CB 1.440 53 residues pruned to eliminate duplicates Z: 31 24.537 1.971 0.827 0.483 0.967 0.533 CB 1.309 31 residues pruned to eliminate duplicates Z: 29 25.935 2.045 0.849 0.568 0.964 0.607 CB 1.259 29 residues pruned to eliminate duplicates Z: 32 21.013 1.987 0.732 0.554 0.903 0.645 CB 1.152 32 residues pruned to eliminate duplicates Z: 29 30.172 2.060 0.993 0.574 0.964 0.714 CB 1.341 29 residues pruned to eliminate duplicates Z: 26 25.008 2.072 0.885 0.573 0.880 0.680 CB 1.356 26 residues pruned to eliminate duplicates Z: 30 26.389 2.041 0.821 0.534 0.966 0.586 CB 1.321 30 residues pruned to eliminate duplicates Z: 32 28.174 2.070 0.941 0.534 0.903 0.677 CB 1.348 32 residues pruned to eliminate duplicates Z: 106 69.536 2.121 0.973 0.626 0.962 0.724 CB 1.498 106 residues pruned to eliminate duplicates Z: 93 60.784 2.124 0.953 0.615 0.924 0.685 CB 1.483 125 residues pruned to eliminate duplicates Z: 6 5.356 1.740 0.546 0.410 0.800 0.800 N 1.223 6 residues pruned to eliminate duplicates Z: 41 40.297 2.130 0.834 0.668 0.950 0.800 CB 1.470 41 residues pruned to eliminate duplicates Z: 77 56.743 2.153 0.877 0.666 0.934 0.632 CB 1.479 77 residues pruned to eliminate duplicates Z: 42 37.087 2.124 0.794 0.624 0.902 0.756 CB 1.498 42 residues pruned to eliminate duplicates Z: 14 20.504 2.316 0.818 0.536 0.923 0.692 CB 1.412 14 residues pruned to eliminate duplicates Z: 16 18.684 2.186 0.733 0.513 0.933 0.600 CB 1.347 16 residues pruned to eliminate duplicates Z: 18 17.746 2.097 0.745 0.425 0.941 0.529 CB 1.350 18 residues pruned to eliminate duplicates Z: 80 65.176 2.171 0.934 0.714 0.975 0.709 CB 1.476 80 residues pruned to eliminate duplicates Z: 7 8.525 1.785 1.006 0.586 0.667 0.000 CB 1.342 7 residues pruned to eliminate duplicates Z: 35 29.941 2.108 0.944 0.494 0.882 0.647 CB 1.429 35 residues pruned to eliminate duplicates Z: 80 58.259 2.144 0.812 0.688 0.962 0.671 CB 1.477 80 residues pruned to eliminate duplicates Z: 51 44.615 2.145 0.873 0.643 0.920 0.640 CB 1.493 51 residues pruned to eliminate duplicates Z: 44 31.953 2.064 0.679 0.572 0.930 0.698 CB 1.410 44 residues pruned to eliminate duplicates Z: 27 36.789 2.080 0.925 0.716 1.000 0.731 CB 1.483 27 residues pruned to eliminate duplicates Z: 29 28.281 1.960 0.817 0.687 0.964 0.821 CB 1.311 29 residues pruned to eliminate duplicates Z: 26 34.656 2.080 0.791 0.747 1.000 0.800 CB 1.493 26 residues pruned to eliminate duplicates Z: 31 32.251 2.007 0.861 0.642 0.933 0.800 CB 1.479 31 residues pruned to eliminate duplicates Z: 27 32.376 2.013 0.902 0.711 1.000 0.731 CB 1.370 27 residues pruned to eliminate duplicates Z: 43 36.481 2.090 0.797 0.625 0.952 0.595 CB 1.399 43 residues pruned to eliminate duplicates Z: 26 36.850 2.055 0.936 0.733 1.000 0.800 CB 1.502 26 residues pruned to eliminate duplicates Z: 27 37.559 2.064 0.963 0.776 0.962 0.808 CB 1.482 27 residues pruned to eliminate duplicates Z: 25 36.166 2.070 0.909 0.742 1.000 0.875 CB 1.504 25 residues pruned to eliminate duplicates Z: 49 39.015 2.083 0.862 0.607 0.917 0.646 CB 1.431 49 residues pruned to eliminate duplicates Z: 25 32.971 2.065 0.782 0.728 1.000 0.833 CB 1.489 25 residues pruned to eliminate duplicates Z: 40 36.567 2.079 0.853 0.629 0.923 0.744 CB 1.458 40 residues pruned to eliminate duplicates Z: 26 30.891 2.035 0.791 0.718 0.960 0.720 CB 1.451 26 residues pruned to eliminate duplicates Z: 25 35.422 2.075 0.855 0.745 1.000 0.833 CB 1.509 25 residues pruned to eliminate duplicates Z: 42 39.150 2.060 0.930 0.638 0.927 0.756 CB 1.459 42 residues pruned to eliminate duplicates Z: 28 36.770 2.066 0.991 0.725 0.963 0.741 CB 1.458 28 residues pruned to eliminate duplicates Z: 41 44.378 2.152 0.977 0.640 0.950 0.700 CB 1.523 41 residues pruned to eliminate duplicates Z: 26 36.785 2.054 1.031 0.740 1.000 0.800 CB 1.422 26 residues pruned to eliminate duplicates Z: 26 34.283 2.018 1.043 0.779 0.960 0.880 CB 1.353 26 residues pruned to eliminate duplicates Z: 24 40.544 2.126 1.078 0.776 1.000 0.826 CB 1.500 24 residues pruned to eliminate duplicates Z: 24 36.632 2.109 0.999 0.752 1.000 0.826 CB 1.447 24 residues pruned to eliminate duplicates Z: 26 37.739 2.018 1.125 0.740 1.000 0.720 CB 1.419 26 residues pruned to eliminate duplicates Z: 26 35.073 2.006 0.992 0.754 1.000 0.560 CB 1.400 26 residues pruned to eliminate duplicates Z: 6 4.079 1.560 0.624 0.193 0.800 0.600 CA 1.299 6 residues pruned to eliminate duplicates Z: 37 33.223 2.066 0.717 0.715 0.972 0.611 CB 1.321 37 residues pruned to eliminate duplicates Z: 16 26.723 2.070 1.046 0.615 0.933 0.600 CB 1.566 16 residues pruned to eliminate duplicates Z: 33 30.417 2.016 0.644 0.706 0.969 0.719 CB 1.389 33 residues pruned to eliminate duplicates Z: 36 34.610 2.088 0.682 0.709 0.971 0.686 CB 1.419 36 residues pruned to eliminate duplicates Z: 36 31.064 2.083 0.622 0.749 0.914 0.600 CB 1.361 36 residues pruned to eliminate duplicates Z: 40 35.969 2.091 0.713 0.784 0.923 0.667 CB 1.357 40 residues pruned to eliminate duplicates Z: 37 37.719 2.111 0.667 0.801 0.972 0.667 CB 1.412 37 residues pruned to eliminate duplicates Z: 37 38.471 2.121 0.669 0.824 0.972 0.722 CB 1.407 37 residues pruned to eliminate duplicates Z: 50 35.997 2.045 0.708 0.625 0.939 0.551 CB 1.394 50 residues pruned to eliminate duplicates Z: 16 27.666 2.129 0.964 0.624 0.933 0.733 CB 1.628 16 residues pruned to eliminate duplicates Z: 35 31.665 2.054 0.767 0.720 0.882 0.676 CB 1.389 35 residues pruned to eliminate duplicates Z: 39 37.512 2.103 0.727 0.816 0.947 0.658 CB 1.343 39 residues pruned to eliminate duplicates Z: 41 37.893 2.063 0.768 0.784 0.975 0.650 CB 1.312 41 residues pruned to eliminate duplicates Z: 39 36.587 2.102 0.762 0.785 0.921 0.632 CB 1.353 39 residues pruned to eliminate duplicates Z: 34 37.382 2.048 0.797 0.740 1.000 0.515 CB 1.426 34 residues pruned to eliminate duplicates Z: 35 34.265 2.002 0.798 0.694 1.000 0.647 CB 1.366 35 residues pruned to eliminate duplicates Z: 37 43.102 2.118 0.827 0.821 1.000 0.611 CB 1.405 37 residues pruned to eliminate duplicates Z: 40 36.332 2.073 0.761 0.790 0.923 0.718 CB 1.338 40 residues pruned to eliminate duplicates Z: 38 37.989 2.115 0.694 0.799 0.973 0.703 CB 1.378 38 residues pruned to eliminate duplicates Z: 39 32.547 2.090 0.648 0.736 0.921 0.737 CB 1.347 39 residues pruned to eliminate duplicates Z: 18 20.887 2.039 0.787 0.826 0.941 0.412 CB 1.114 18 residues pruned to eliminate duplicates Z: 39 39.379 2.097 0.772 0.794 0.974 0.605 CB 1.365 39 residues pruned to eliminate duplicates Z: 39 37.417 2.112 0.733 0.785 0.947 0.737 CB 1.362 39 residues pruned to eliminate duplicates Z: 17 16.528 2.059 0.567 0.779 0.875 0.312 CB 1.144 17 residues pruned to eliminate duplicates Z: 38 39.673 2.108 0.762 0.805 1.000 0.730 CB 1.345 38 residues pruned to eliminate duplicates Z: 29 23.159 1.982 0.407 0.789 1.000 0.679 CB 1.217 29 residues pruned to eliminate duplicates Z: 39 38.969 2.085 0.789 0.763 0.974 0.737 CB 1.377 39 residues pruned to eliminate duplicates Z: 39 38.220 2.077 0.745 0.799 0.974 0.737 CB 1.353 39 residues pruned to eliminate duplicates Z: 39 39.833 2.118 0.764 0.798 0.974 0.684 CB 1.369 39 residues pruned to eliminate duplicates Z: 42 34.151 2.016 0.730 0.758 0.927 0.561 CB 1.312 42 residues pruned to eliminate duplicates Z: 42 35.357 2.064 0.666 0.768 0.951 0.610 CB 1.332 42 residues pruned to eliminate duplicates Z: 28 22.228 1.974 0.455 0.780 0.963 0.704 CB 1.209 28 residues pruned to eliminate duplicates Z: 38 38.015 2.098 0.731 0.800 0.973 0.703 CB 1.360 38 residues pruned to eliminate duplicates Z: 37 38.705 2.111 0.776 0.795 0.944 0.833 CB 1.407 37 residues pruned to eliminate duplicates Z: 38 40.161 2.106 0.771 0.779 0.973 0.811 CB 1.422 38 residues pruned to eliminate duplicates Z: 52 36.256 2.016 0.851 0.645 0.941 0.608 CB 1.262 52 residues pruned to eliminate duplicates Z: 49 39.526 2.094 0.851 0.692 0.938 0.583 CB 1.317 49 residues pruned to eliminate duplicates Z: 23 16.992 1.975 0.743 0.570 0.818 0.455 CB 1.203 23 residues pruned to eliminate duplicates Z: 13 11.393 2.036 0.859 0.512 0.833 0.417 CB 1.030 13 residues pruned to eliminate duplicates Z: 52 39.632 2.086 0.785 0.718 0.961 0.667 CB 1.274 52 residues pruned to eliminate duplicates Z: 13 14.888 1.957 1.087 0.491 0.833 0.500 CB 1.274 13 residues pruned to eliminate duplicates Z: 12 13.025 2.041 0.751 0.533 0.909 0.545 CB 1.170 12 residues pruned to eliminate duplicates Z: 51 38.943 2.091 0.776 0.707 0.940 0.740 CB 1.307 51 residues pruned to eliminate duplicates Z: 10 16.850 2.027 0.798 0.565 1.000 0.444 CB 1.446 10 residues pruned to eliminate duplicates Z: 49 34.821 2.005 0.793 0.645 0.938 0.625 CB 1.303 71 residues pruned to eliminate duplicates Z: 26 33.581 2.044 0.877 0.751 0.960 0.760 CB 1.457 Z: 6 10.316 1.615 1.426 0.405 1.000 0.400 CA 1.300 6 residues pruned to eliminate duplicates Z: 26 31.901 2.069 0.658 0.746 1.000 0.880 CB 1.493 26 residues pruned to eliminate duplicates Z: 7 6.240 1.719 0.284 0.518 0.833 0.500 C 1.360 7 residues pruned to eliminate duplicates Z: 28 30.511 1.990 0.904 0.703 0.926 0.852 CB 1.391 28 residues pruned to eliminate duplicates Z: 20 21.552 1.755 0.763 0.794 0.947 0.789 CB 1.303 18 residues pruned to eliminate duplicates Z: 14 28.514 1.919 0.952 0.931 1.000 0.769 CB 1.475 15 residues pruned to eliminate duplicates Z: 13 22.881 1.959 0.607 0.924 1.000 0.667 CB 1.474 13 residues pruned to eliminate duplicates Z: 25 39.480 2.119 1.121 0.800 0.958 0.875 CB 1.439 26 residues pruned to eliminate duplicates Z: 15 23.631 1.890 0.798 0.929 1.000 0.857 CB 1.301 15 residues pruned to eliminate duplicates Z: 26 38.190 2.074 0.991 0.802 0.960 0.840 CB 1.480 26 residues pruned to eliminate duplicates Z: 25 29.716 2.075 0.788 0.705 0.958 0.833 CB 1.415 25 residues pruned to eliminate duplicates Z: 26 37.068 2.078 0.944 0.758 1.000 0.840 CB 1.459 26 residues pruned to eliminate duplicates Z: 25 37.528 2.111 0.969 0.764 1.000 0.750 CB 1.458 25 residues pruned to eliminate duplicates Z: 26 40.041 2.065 1.128 0.775 1.000 0.640 CB 1.430 26 residues pruned to eliminate duplicates Z: 16 25.216 1.860 0.923 0.929 0.933 0.733 CB 1.365 15 residues pruned to eliminate duplicates Z: 16 23.004 1.820 0.858 0.913 1.000 0.600 CB 1.243 16 residues pruned to eliminate duplicates Z: 16 27.326 1.875 0.894 0.895 1.000 0.533 CB 1.424 16 residues pruned to eliminate duplicates Z: 15 29.657 1.915 1.158 0.918 1.000 0.357 CB 1.353 15 residues pruned to eliminate duplicates 368 residues left after pruning, divided into chains as follows: A: 10 B: 98 C: 14 D: 13 E: 7 F: 199 G: 27 CC for partial structure against native data = 33.64 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.438, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.499, Connect. = 0.753 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2345 peaks > 0.5 sigma used to seed fragment search Space for about 538 unique residues taking solvent into account 568 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 38 37.000 2.105 0.684 0.787 0.946 0.703 CB 1.409 B: 82 67.239 2.189 0.865 0.698 0.963 0.741 CB 1.587 C: 81 68.825 2.255 0.896 0.699 0.938 0.688 CB 1.602 D: 27 50.468 2.233 1.195 0.758 0.962 0.885 CB 1.670 27 residues pruned to eliminate duplicates E: 48 52.786 2.174 1.011 0.668 0.936 0.745 CB 1.610 47 residues pruned to eliminate duplicates F: 18 44.057 2.255 0.969 0.924 1.000 0.882 CB 1.690 17 residues pruned to eliminate duplicates G: 95 64.465 2.161 0.850 0.655 0.936 0.628 CB 1.537 83 residues pruned to eliminate duplicates H: 52 41.919 2.085 0.842 0.678 0.941 0.667 CB 1.379 38 residues pruned to eliminate duplicates I: 15 26.427 2.267 0.826 0.588 1.000 0.857 CB 1.569 J: 17 44.521 2.302 0.946 0.945 1.000 0.750 CB 1.719 17 residues pruned to eliminate duplicates K: 12 28.524 2.002 0.876 0.860 1.000 0.545 CA 1.683 12 residues pruned to eliminate duplicates L: 18 46.001 2.290 1.009 0.928 1.000 0.882 CB 1.698 18 residues pruned to eliminate duplicates M: 29 40.940 2.124 1.106 0.678 0.964 0.714 CB 1.523 29 residues pruned to eliminate duplicates N: 17 35.233 2.242 0.804 0.922 1.000 0.750 CB 1.533 17 residues pruned to eliminate duplicates O: 31 44.177 2.151 1.098 0.701 0.967 0.800 CB 1.540 31 residues pruned to eliminate duplicates P: 26 28.308 2.001 0.767 0.678 0.920 0.800 CB 1.477 Q: 31 39.898 2.214 0.774 0.765 0.933 0.833 CB 1.571 31 residues pruned to eliminate duplicates R: 17 26.764 2.158 0.814 0.848 0.875 0.562 CB 1.449 17 residues pruned to eliminate duplicates S: 18 38.447 2.235 0.962 0.925 0.941 0.824 CB 1.585 18 residues pruned to eliminate duplicates T: 50 40.044 2.136 0.773 0.586 0.918 0.694 CB 1.515 43 residues pruned to eliminate duplicates U: 26 30.236 1.968 0.916 0.675 0.920 0.680 CB 1.484 26 residues pruned to eliminate duplicates V: 18 40.872 2.255 0.820 0.919 1.000 0.941 CB 1.702 18 residues pruned to eliminate duplicates W: 28 48.269 2.227 1.072 0.734 0.963 0.741 CB 1.695 28 residues pruned to eliminate duplicates X: 52 58.761 2.235 0.949 0.727 0.961 0.706 CB 1.602 52 residues pruned to eliminate duplicates Y: 33 37.274 2.176 0.840 0.639 0.938 0.656 CB 1.541 33 residues pruned to eliminate duplicates Z: 50 36.234 2.064 0.817 0.665 0.857 0.673 CB 1.382 50 residues pruned to eliminate duplicates Z: 19 32.309 2.165 0.708 0.803 0.944 0.722 CB 1.674 19 residues pruned to eliminate duplicates Z: 12 12.163 2.008 0.536 0.487 0.909 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 13 21.913 2.081 1.149 0.493 0.917 0.583 CB 1.553 14 residues pruned to eliminate duplicates Z: 15 21.535 1.907 0.524 0.940 1.000 0.929 CB 1.376 15 residues pruned to eliminate duplicates Z: 27 49.451 2.176 0.883 0.902 1.000 0.654 CB 1.688 27 residues pruned to eliminate duplicates Z: 16 47.689 2.306 1.267 0.919 0.933 0.533 CB 1.779 16 residues pruned to eliminate duplicates Z: 12 20.697 1.968 0.603 0.755 1.000 0.545 CA 1.576 12 residues pruned to eliminate duplicates Z: 11 13.072 2.098 0.255 0.778 0.800 0.600 CB 1.536 11 residues pruned to eliminate duplicates Z: 14 31.466 2.146 1.105 0.794 0.923 0.769 CA 1.617 14 residues pruned to eliminate duplicates Z: 52 38.623 2.098 0.658 0.677 0.941 0.608 CB 1.404 52 residues pruned to eliminate duplicates Z: 18 34.977 2.085 1.238 0.905 1.000 0.706 CB 1.294 18 residues pruned to eliminate duplicates Z: 15 22.600 2.257 0.664 0.519 1.000 0.857 CB 1.577 15 residues pruned to eliminate duplicates Z: 9 10.171 2.109 0.668 0.400 0.750 0.625 CB 1.514 9 residues pruned to eliminate duplicates Z: 16 31.386 2.183 0.982 0.927 1.000 0.733 CB 1.313 16 residues pruned to eliminate duplicates Z: 12 33.329 2.279 1.065 0.709 1.000 0.818 CB 1.766 12 residues pruned to eliminate duplicates Z: 41 47.116 2.229 0.758 0.778 0.950 0.625 CB 1.566 40 residues pruned to eliminate duplicates Z: 19 14.863 1.913 0.827 0.379 0.889 0.556 CB 1.284 19 residues pruned to eliminate duplicates Z: 27 46.875 2.188 0.880 0.885 1.000 0.769 CB 1.614 27 residues pruned to eliminate duplicates Z: 41 62.781 2.215 1.097 0.811 0.975 0.750 CB 1.671 41 residues pruned to eliminate duplicates Z: 18 36.798 2.196 0.902 0.932 1.000 0.412 CB 1.492 18 residues pruned to eliminate duplicates Z: 13 10.520 1.937 0.608 0.355 0.833 0.583 CA 1.368 12 residues pruned to eliminate duplicates Z: 13 22.888 1.930 0.667 0.913 1.000 0.917 CB 1.454 13 residues pruned to eliminate duplicates Z: 27 53.687 2.178 1.060 0.880 1.000 0.500 CB 1.701 27 residues pruned to eliminate duplicates Z: 12 16.046 1.911 0.666 0.715 0.818 0.545 CA 1.528 12 residues pruned to eliminate duplicates Z: 17 40.220 2.250 0.950 0.953 1.000 0.688 CB 1.578 17 residues pruned to eliminate duplicates Z: 42 45.183 2.202 0.679 0.787 0.951 0.756 CB 1.560 42 residues pruned to eliminate duplicates Z: 15 21.941 1.913 0.582 0.883 1.000 0.643 CB 1.401 Z: 27 32.335 2.043 0.729 0.756 0.962 0.846 CB 1.486 26 residues pruned to eliminate duplicates Z: 27 31.274 2.183 0.500 0.838 0.962 0.692 CB 1.456 27 residues pruned to eliminate duplicates Z: 30 27.800 2.001 0.853 0.564 0.966 0.655 CB 1.355 5 residues pruned to eliminate duplicates Z: 15 50.314 2.359 1.365 0.940 1.000 0.786 CB 1.674 15 residues pruned to eliminate duplicates Z: 11 15.500 2.094 0.265 0.742 0.900 0.600 CB 1.655 11 residues pruned to eliminate duplicates Z: 13 20.394 1.868 1.215 0.708 1.000 0.667 CB 1.178 Z: 26 47.705 2.226 0.793 0.897 1.000 0.800 CB 1.712 26 residues pruned to eliminate duplicates Z: 39 38.042 2.125 0.600 0.802 1.000 0.605 CB 1.394 39 residues pruned to eliminate duplicates Z: 19 25.163 2.106 0.826 0.638 0.889 0.667 CB 1.524 19 residues pruned to eliminate duplicates Z: 38 36.744 2.135 0.519 0.793 1.000 0.676 CB 1.440 38 residues pruned to eliminate duplicates Z: 46 42.440 2.167 0.794 0.607 0.911 0.778 CB 1.613 46 residues pruned to eliminate duplicates Z: 53 51.434 2.182 0.955 0.656 0.962 0.769 CB 1.504 53 residues pruned to eliminate duplicates Z: 17 31.463 2.032 1.129 0.874 0.938 0.562 CB 1.411 17 residues pruned to eliminate duplicates Z: 27 43.221 2.138 1.012 0.856 0.923 0.538 CB 1.574 27 residues pruned to eliminate duplicates Z: 27 47.019 2.161 0.899 0.889 0.962 0.615 CB 1.682 27 residues pruned to eliminate duplicates Z: 16 24.283 2.129 0.488 0.927 1.000 1.000 CB 1.387 16 residues pruned to eliminate duplicates Z: 18 34.234 2.236 0.597 0.936 1.000 0.882 CB 1.618 18 residues pruned to eliminate duplicates Z: 17 53.662 2.287 1.308 0.928 1.000 0.875 CB 1.780 17 residues pruned to eliminate duplicates Z: 18 27.168 2.182 0.498 0.918 1.000 0.706 CB 1.421 18 residues pruned to eliminate duplicates Z: 18 31.676 2.075 1.013 0.911 1.000 0.824 CB 1.304 18 residues pruned to eliminate duplicates Z: 10 29.667 2.196 0.960 0.919 1.000 0.556 CB 1.620 10 residues pruned to eliminate duplicates Z: 13 24.728 1.972 0.994 0.791 1.000 0.833 CB 1.406 10 residues pruned to eliminate duplicates Z: 27 30.041 2.115 0.546 0.860 0.923 0.731 CB 1.435 27 residues pruned to eliminate duplicates Z: 14 15.989 1.859 0.735 0.568 0.923 0.692 CB 1.394 Z: 21 17.828 2.125 0.663 0.412 0.850 0.550 CB 1.455 15 residues pruned to eliminate duplicates Z: 38 35.945 2.131 0.640 0.815 0.919 0.676 CB 1.400 38 residues pruned to eliminate duplicates Z: 27 30.206 2.031 0.774 0.732 0.923 0.731 CB 1.446 27 residues pruned to eliminate duplicates Z: 26 35.183 2.081 0.731 0.785 1.000 0.800 CB 1.521 26 residues pruned to eliminate duplicates Z: 12 18.034 1.961 0.872 0.681 0.818 0.455 CB 1.533 12 residues pruned to eliminate duplicates Z: 28 31.840 2.133 0.705 0.790 0.889 0.593 CB 1.469 28 residues pruned to eliminate duplicates Z: 27 45.978 2.178 0.895 0.881 1.000 0.731 CB 1.582 27 residues pruned to eliminate duplicates Z: 28 26.672 1.956 0.812 0.825 0.889 0.667 CB 1.230 28 residues pruned to eliminate duplicates Z: 13 17.326 2.063 0.795 0.508 0.917 0.417 CB 1.463 Z: 43 41.660 2.134 0.895 0.613 0.952 0.738 CB 1.500 36 residues pruned to eliminate duplicates Z: 10 22.922 2.145 0.704 0.766 1.000 0.667 CB 1.650 10 residues pruned to eliminate duplicates Z: 27 41.855 2.242 0.772 0.892 0.962 0.577 CB 1.544 27 residues pruned to eliminate duplicates Z: 47 45.689 2.105 0.861 0.640 0.957 0.609 CB 1.577 47 residues pruned to eliminate duplicates Z: 13 16.214 2.149 0.665 0.489 1.000 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 6 5.697 1.903 0.099 0.822 0.600 0.400 CB 1.535 6 residues pruned to eliminate duplicates Z: 29 36.158 2.123 0.673 0.857 0.964 0.750 CB 1.471 29 residues pruned to eliminate duplicates Z: 42 47.388 2.185 0.828 0.769 0.951 0.756 CB 1.536 42 residues pruned to eliminate duplicates Z: 14 31.704 2.063 1.210 0.742 1.000 0.846 CA 1.553 14 residues pruned to eliminate duplicates Z: 11 9.149 1.920 0.858 0.296 0.800 0.800 CB 1.274 11 residues pruned to eliminate duplicates Z: 53 43.897 2.121 0.960 0.531 0.942 0.673 CB 1.508 53 residues pruned to eliminate duplicates Z: 27 23.317 1.955 0.538 0.840 0.962 0.731 CB 1.180 Z: 15 20.155 1.926 0.336 0.941 1.000 0.929 CB 1.452 15 residues pruned to eliminate duplicates Z: 49 45.397 2.131 0.866 0.595 0.958 0.625 CB 1.571 50 residues pruned to eliminate duplicates Z: 14 18.342 2.117 0.738 0.483 0.923 0.538 CA 1.524 14 residues pruned to eliminate duplicates Z: 27 51.747 2.156 1.112 0.897 0.962 0.846 CB 1.659 27 residues pruned to eliminate duplicates Z: 26 31.896 2.074 0.720 0.736 1.000 0.800 CB 1.447 26 residues pruned to eliminate duplicates Z: 17 42.427 2.225 1.078 0.945 1.000 0.938 CB 1.588 17 residues pruned to eliminate duplicates Z: 7 4.010 1.769 0.392 0.332 0.667 0.500 CA 1.198 7 residues pruned to eliminate duplicates Z: 14 13.943 1.927 0.636 0.543 0.923 0.538 CB 1.275 14 residues pruned to eliminate duplicates Z: 29 33.848 2.081 0.725 0.868 0.929 0.357 CB 1.403 29 residues pruned to eliminate duplicates Z: 14 15.133 1.865 0.658 0.581 0.923 0.615 CB 1.361 14 residues pruned to eliminate duplicates Z: 15 11.715 1.833 0.589 0.395 0.857 0.643 CB 1.401 15 residues pruned to eliminate duplicates Z: 9 13.560 2.145 0.124 0.878 0.875 0.750 CB 1.649 9 residues pruned to eliminate duplicates Z: 30 40.485 2.223 0.785 0.771 0.966 0.828 CB 1.544 30 residues pruned to eliminate duplicates Z: 28 39.109 2.047 1.077 0.882 0.926 0.667 CB 1.384 28 residues pruned to eliminate duplicates Z: 15 24.950 1.939 0.699 0.917 1.000 0.929 CB 1.428 15 residues pruned to eliminate duplicates Z: 28 41.203 2.154 0.775 0.879 1.000 0.778 CB 1.503 28 residues pruned to eliminate duplicates Z: 27 31.236 1.911 0.736 0.899 1.000 0.731 CB 1.320 27 residues pruned to eliminate duplicates Z: 29 35.155 2.049 0.967 0.703 0.964 0.786 CB 1.421 29 residues pruned to eliminate duplicates Z: 24 31.222 2.062 0.846 0.685 0.957 0.826 CB 1.509 24 residues pruned to eliminate duplicates Z: 10 7.247 1.837 0.071 0.714 0.889 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 46 25.626 1.975 0.577 0.495 0.933 0.556 CB 1.320 52 residues pruned to eliminate duplicates Z: 34 26.865 2.020 0.703 0.575 0.970 0.636 CB 1.304 34 residues pruned to eliminate duplicates Z: 14 19.120 1.852 0.540 0.897 1.000 0.923 CB 1.331 14 residues pruned to eliminate duplicates Z: 26 48.252 2.196 0.856 0.914 1.000 0.960 CB 1.676 26 residues pruned to eliminate duplicates Z: 27 38.326 2.138 0.532 0.909 0.962 0.654 CB 1.694 27 residues pruned to eliminate duplicates Z: 26 36.414 2.090 0.858 0.769 0.960 0.800 CB 1.540 26 residues pruned to eliminate duplicates Z: 27 41.168 2.225 0.708 0.884 1.000 0.692 CB 1.535 27 residues pruned to eliminate duplicates Z: 26 42.590 2.208 0.695 0.913 0.960 0.480 CB 1.677 26 residues pruned to eliminate duplicates Z: 27 42.877 2.156 0.767 0.874 1.000 0.808 CB 1.607 27 residues pruned to eliminate duplicates Z: 26 40.722 2.111 1.018 0.757 0.960 0.880 CB 1.584 26 residues pruned to eliminate duplicates Z: 14 24.471 2.174 0.896 0.599 0.923 0.615 CB 1.624 14 residues pruned to eliminate duplicates Z: 17 31.316 2.136 0.868 0.877 0.875 0.750 CB 1.629 17 residues pruned to eliminate duplicates Z: 14 21.030 2.123 1.049 0.540 0.846 0.615 CB 1.523 14 residues pruned to eliminate duplicates Z: 23 29.445 2.152 0.926 0.661 0.909 0.545 CB 1.435 23 residues pruned to eliminate duplicates Z: 26 26.273 2.008 0.596 0.872 0.960 0.760 CB 1.245 26 residues pruned to eliminate duplicates Z: 17 25.665 2.058 0.796 0.871 0.938 0.500 CB 1.351 17 residues pruned to eliminate duplicates Z: 18 23.721 1.927 0.722 0.910 1.000 0.824 CB 1.231 18 residues pruned to eliminate duplicates Z: 33 34.771 1.937 0.954 0.763 1.000 0.781 CB 1.287 33 residues pruned to eliminate duplicates Z: 14 31.977 2.108 1.048 0.730 1.000 0.923 CB 1.671 14 residues pruned to eliminate duplicates Z: 25 28.026 1.980 0.637 0.884 0.958 0.833 CB 1.331 25 residues pruned to eliminate duplicates Z: 54 42.444 2.126 0.999 0.603 0.925 0.604 CB 1.345 54 residues pruned to eliminate duplicates Z: 40 39.454 2.112 0.730 0.784 0.974 0.744 CB 1.382 40 residues pruned to eliminate duplicates Z: 16 30.104 2.111 0.725 0.941 1.000 0.867 CB 1.481 16 residues pruned to eliminate duplicates Z: 26 33.023 2.007 0.822 0.900 1.000 0.440 CB 1.290 26 residues pruned to eliminate duplicates Z: 30 30.962 2.129 0.961 0.487 0.897 0.655 CB 1.557 30 residues pruned to eliminate duplicates Z: 16 23.672 1.860 0.689 0.919 1.000 0.800 CB 1.371 16 residues pruned to eliminate duplicates Z: 11 24.311 2.133 0.847 0.803 0.900 0.700 CA 1.664 11 residues pruned to eliminate duplicates Z: 17 21.508 1.765 0.568 0.890 1.000 0.938 CB 1.397 17 residues pruned to eliminate duplicates Z: 11 20.375 2.000 0.862 0.811 1.000 0.800 CB 1.320 11 residues pruned to eliminate duplicates Z: 27 34.453 2.149 0.746 0.882 0.923 0.385 CB 1.412 27 residues pruned to eliminate duplicates Z: 17 52.356 2.246 1.254 0.936 1.000 0.875 CB 1.801 17 residues pruned to eliminate duplicates Z: 26 28.466 2.032 0.580 0.890 1.000 0.840 CB 1.276 26 residues pruned to eliminate duplicates Z: 80 43.668 2.102 0.652 0.545 0.937 0.570 CB 1.445 80 residues pruned to eliminate duplicates Z: 42 48.456 2.181 0.835 0.778 0.927 0.585 CB 1.596 42 residues pruned to eliminate duplicates Z: 29 40.865 2.123 0.797 0.868 1.000 0.536 CB 1.480 29 residues pruned to eliminate duplicates Z: 41 37.849 2.166 0.854 0.642 0.900 0.650 CB 1.451 41 residues pruned to eliminate duplicates Z: 29 30.704 2.093 0.540 0.858 0.893 0.786 CB 1.485 29 residues pruned to eliminate duplicates Z: 42 41.073 2.142 0.835 0.644 0.951 0.683 CB 1.499 42 residues pruned to eliminate duplicates Z: 54 44.599 2.155 0.763 0.674 0.887 0.528 CB 1.549 54 residues pruned to eliminate duplicates Z: 29 27.622 2.082 0.754 0.563 0.964 0.679 CB 1.394 29 residues pruned to eliminate duplicates Z: 16 11.770 1.879 0.923 0.479 0.800 0.467 CB 1.074 16 residues pruned to eliminate duplicates Z: 54 53.896 2.206 0.857 0.722 0.943 0.623 CB 1.567 55 residues pruned to eliminate duplicates Z: 28 41.215 2.124 0.834 0.854 1.000 0.556 CB 1.504 28 residues pruned to eliminate duplicates Z: 26 24.591 1.994 0.626 0.839 0.880 0.520 CB 1.287 26 residues pruned to eliminate duplicates Z: 26 39.507 2.070 0.889 0.879 0.880 0.800 CA 1.665 26 residues pruned to eliminate duplicates Z: 26 23.914 2.038 0.462 0.865 0.960 0.560 CB 1.225 26 residues pruned to eliminate duplicates Z: 29 24.804 1.948 0.838 0.561 0.929 0.714 CB 1.328 29 residues pruned to eliminate duplicates Z: 13 12.543 1.938 0.753 0.501 0.917 0.667 CB 1.161 13 residues pruned to eliminate duplicates Z: 27 39.891 2.091 0.893 0.904 0.885 0.385 CB 1.592 27 residues pruned to eliminate duplicates Z: 14 26.521 1.965 0.826 0.944 1.000 0.692 CB 1.420 14 residues pruned to eliminate duplicates Z: 51 38.944 2.112 0.880 0.586 0.860 0.700 CB 1.485 51 residues pruned to eliminate duplicates Z: 16 21.985 1.842 0.798 0.925 1.000 0.667 CB 1.203 16 residues pruned to eliminate duplicates Z: 16 18.355 1.830 0.487 0.851 0.933 0.733 CB 1.380 16 residues pruned to eliminate duplicates Z: 25 23.179 1.996 0.415 0.877 1.000 0.792 CB 1.217 25 residues pruned to eliminate duplicates Z: 55 48.756 2.180 0.788 0.699 0.926 0.537 CB 1.534 55 residues pruned to eliminate duplicates Z: 29 54.919 2.262 1.136 0.733 1.000 0.821 CB 1.741 29 residues pruned to eliminate duplicates Z: 13 11.657 1.821 0.574 0.579 0.917 0.667 N 1.187 Z: 55 48.615 2.150 0.962 0.640 0.963 0.741 CB 1.428 55 residues pruned to eliminate duplicates Z: 28 28.846 1.902 0.719 0.890 0.963 0.667 CB 1.269 28 residues pruned to eliminate duplicates Z: 46 29.730 1.924 0.758 0.722 0.933 0.622 CB 1.149 46 residues pruned to eliminate duplicates Z: 10 11.509 1.728 0.355 0.735 1.000 0.889 CB 1.326 10 residues pruned to eliminate duplicates Z: 63 54.645 2.193 0.887 0.685 0.903 0.694 CB 1.567 52 residues pruned to eliminate duplicates Z: 27 25.680 1.888 0.778 0.888 0.885 0.500 CB 1.221 27 residues pruned to eliminate duplicates Z: 30 38.356 2.060 0.912 0.805 1.000 0.897 CB 1.386 33 residues pruned to eliminate duplicates Z: 15 18.396 1.846 0.720 0.557 1.000 0.571 CB 1.465 14 residues pruned to eliminate duplicates Z: 25 34.667 2.116 0.713 0.753 1.000 0.917 CB 1.558 25 residues pruned to eliminate duplicates Z: 6 3.071 1.771 0.435 0.417 0.800 0.600 CB 0.737 Z: 41 39.790 2.118 0.836 0.651 0.925 0.725 CB 1.520 41 residues pruned to eliminate duplicates Z: 22 22.858 2.045 0.430 0.854 0.905 0.714 CB 1.392 22 residues pruned to eliminate duplicates Z: 28 37.721 2.108 0.800 0.920 0.926 0.704 CB 1.456 28 residues pruned to eliminate duplicates Z: 29 34.864 2.095 0.641 0.865 0.964 0.714 CB 1.456 29 residues pruned to eliminate duplicates Z: 27 31.569 2.215 0.565 0.859 0.885 0.577 CB 1.485 27 residues pruned to eliminate duplicates Z: 18 24.909 1.961 0.729 0.913 1.000 0.765 CB 1.260 18 residues pruned to eliminate duplicates Z: 11 10.884 1.944 0.448 0.808 0.900 0.600 CB 1.039 11 residues pruned to eliminate duplicates Z: 26 27.740 1.935 0.645 0.914 1.000 0.880 CB 1.232 26 residues pruned to eliminate duplicates Z: 25 27.867 2.003 0.739 0.880 0.958 0.667 CB 1.235 25 residues pruned to eliminate duplicates Z: 40 32.943 2.085 0.515 0.770 0.949 0.744 CB 1.386 40 residues pruned to eliminate duplicates Z: 42 41.495 2.149 0.962 0.630 0.902 0.634 CB 1.508 42 residues pruned to eliminate duplicates Z: 15 22.594 1.947 0.944 0.698 0.929 0.786 CB 1.435 15 residues pruned to eliminate duplicates Z: 52 51.970 2.247 0.861 0.701 0.902 0.667 CB 1.607 52 residues pruned to eliminate duplicates Z: 23 15.376 1.872 0.609 0.461 0.909 0.545 CB 1.245 23 residues pruned to eliminate duplicates Z: 7 14.773 1.983 1.184 0.875 1.000 1.000 CB 1.013 Z: 55 46.606 2.104 0.968 0.603 0.944 0.593 CB 1.470 55 residues pruned to eliminate duplicates Z: 15 28.419 1.922 0.940 0.941 1.000 0.857 CB 1.414 15 residues pruned to eliminate duplicates Z: 58 46.144 2.117 0.802 0.699 0.930 0.684 CB 1.436 58 residues pruned to eliminate duplicates Z: 40 59.499 2.237 0.971 0.815 0.974 0.821 CB 1.686 40 residues pruned to eliminate duplicates Z: 26 22.709 1.938 0.522 0.917 0.920 0.600 CB 1.181 26 residues pruned to eliminate duplicates Z: 49 40.273 2.096 0.893 0.687 0.896 0.583 CB 1.378 49 residues pruned to eliminate duplicates Z: 15 19.696 1.952 0.814 0.576 1.000 0.714 CA 1.382 10 residues pruned to eliminate duplicates Z: 14 26.958 1.977 0.852 0.925 1.000 0.769 CB 1.432 14 residues pruned to eliminate duplicates Z: 7 2.689 1.907 -0.361 0.446 1.000 0.500 CB 0.953 Z: 28 29.376 2.172 0.491 0.844 0.889 0.630 CB 1.461 28 residues pruned to eliminate duplicates Z: 15 13.153 1.744 0.665 0.498 0.929 0.429 CB 1.306 15 residues pruned to eliminate duplicates Z: 9 13.475 2.033 0.442 0.880 1.000 0.875 CB 1.178 9 residues pruned to eliminate duplicates Z: 17 13.691 1.867 0.630 0.458 0.875 0.688 CB 1.342 17 residues pruned to eliminate duplicates Z: 26 40.095 2.152 0.844 0.886 0.960 0.520 CB 1.519 26 residues pruned to eliminate duplicates Z: 20 26.855 1.979 0.777 0.918 0.895 0.632 CB 1.381 20 residues pruned to eliminate duplicates Z: 51 40.967 2.137 0.722 0.700 0.920 0.660 CB 1.426 51 residues pruned to eliminate duplicates Z: 27 20.978 1.970 0.378 0.800 0.923 0.731 CB 1.263 27 residues pruned to eliminate duplicates Z: 25 24.593 1.892 0.855 0.822 0.917 0.458 CB 1.180 25 residues pruned to eliminate duplicates Z: 14 22.366 1.887 0.674 0.931 1.000 0.692 CB 1.373 14 residues pruned to eliminate duplicates Z: 17 18.369 1.929 0.432 0.872 0.938 0.750 CB 1.293 17 residues pruned to eliminate duplicates Z: 26 22.463 1.920 0.562 0.848 0.920 0.720 CB 1.208 26 residues pruned to eliminate duplicates Z: 46 47.567 2.139 0.858 0.640 0.978 0.689 CB 1.600 46 residues pruned to eliminate duplicates Z: 11 13.517 1.978 0.362 0.752 0.900 0.700 CB 1.409 11 residues pruned to eliminate duplicates Z: 9 5.834 1.706 -0.077 0.742 1.000 0.500 CB 1.054 Z: 28 34.049 2.168 0.628 0.851 0.926 0.704 CB 1.483 28 residues pruned to eliminate duplicates Z: 14 12.675 1.933 0.523 0.541 1.000 0.462 CB 1.148 14 residues pruned to eliminate duplicates Z: 9 5.926 1.640 0.705 0.305 0.750 0.625 CB 1.241 Z: 16 29.028 2.275 0.742 0.905 0.933 0.600 CB 1.442 16 residues pruned to eliminate duplicates Z: 11 5.758 1.712 0.187 0.333 0.800 0.300 CB 1.345 7 residues pruned to eliminate duplicates Z: 26 23.745 2.019 0.541 0.816 0.920 0.680 CB 1.261 26 residues pruned to eliminate duplicates Z: 52 59.488 2.204 1.023 0.724 0.961 0.686 CB 1.589 52 residues pruned to eliminate duplicates Z: 11 10.242 2.012 0.137 0.737 0.900 0.700 CB 1.272 11 residues pruned to eliminate duplicates Z: 16 21.927 2.139 0.844 0.898 0.800 0.667 CB 1.283 16 residues pruned to eliminate duplicates Z: 14 21.887 1.928 0.530 0.946 1.000 0.923 CB 1.423 14 residues pruned to eliminate duplicates Z: 31 23.259 1.988 0.733 0.482 0.900 0.567 CB 1.394 31 residues pruned to eliminate duplicates Z: 10 7.149 1.752 0.465 0.458 0.889 0.667 CB 1.090 Z: 15 13.609 1.769 0.847 0.526 0.857 0.643 CB 1.266 15 residues pruned to eliminate duplicates Z: 27 41.477 2.169 0.661 0.906 1.000 0.769 CB 1.606 27 residues pruned to eliminate duplicates Z: 38 23.969 1.902 0.625 0.543 0.919 0.622 CB 1.330 38 residues pruned to eliminate duplicates 8 1.152 1.485 -0.394 0.456 0.714 0.571 CB 0.709 ? Z: 14 6.520 1.712 0.786 0.371 0.846 0.308 CB 0.802 14 residues pruned to eliminate duplicates Z: 14 27.621 2.155 0.981 0.785 0.923 0.769 CB 1.514 14 residues pruned to eliminate duplicates Z: 17 29.305 2.003 1.082 0.875 1.000 0.562 CB 1.277 17 residues pruned to eliminate duplicates Z: 23 20.409 1.827 0.613 0.797 0.864 0.727 CB 1.318 23 residues pruned to eliminate duplicates Z: 28 18.006 1.827 0.514 0.587 0.852 0.667 CB 1.353 28 residues pruned to eliminate duplicates Z: 24 33.510 2.084 0.665 0.809 1.000 0.957 CB 1.539 24 residues pruned to eliminate duplicates Z: 15 24.541 1.899 0.729 0.935 1.000 0.929 CB 1.392 15 residues pruned to eliminate duplicates Z: 29 20.019 1.932 0.544 0.758 0.857 0.643 CB 1.176 29 residues pruned to eliminate duplicates Z: 19 15.378 1.802 0.745 0.440 0.944 0.556 CB 1.298 19 residues pruned to eliminate duplicates Z: 7 4.709 1.607 0.349 0.655 0.667 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 15 26.010 1.916 0.901 0.921 1.000 0.786 CB 1.344 15 residues pruned to eliminate duplicates Z: 18 44.988 2.219 1.190 0.930 1.000 0.647 CB 1.570 18 residues pruned to eliminate duplicates Z: 9 9.172 1.838 0.222 0.797 0.750 0.250 CB 1.484 9 residues pruned to eliminate duplicates Z: 11 18.013 1.735 0.683 0.877 1.000 0.900 CA 1.417 11 residues pruned to eliminate duplicates Z: 54 46.847 2.141 0.724 0.693 0.962 0.698 CB 1.519 54 residues pruned to eliminate duplicates Z: 28 31.524 2.165 0.612 0.851 0.889 0.481 CB 1.447 28 residues pruned to eliminate duplicates Z: 16 11.656 1.866 0.826 0.374 0.867 0.600 CB 1.166 29 residues pruned to eliminate duplicates Z: 18 40.092 2.229 0.993 0.898 1.000 0.647 CB 1.566 18 residues pruned to eliminate duplicates Z: 12 16.794 1.989 0.449 0.769 1.000 0.455 CB 1.384 12 residues pruned to eliminate duplicates Z: 7 4.575 1.529 0.119 0.531 0.833 0.333 CB 1.270 5 residues pruned to eliminate duplicates Z: 51 43.102 2.122 0.685 0.708 0.980 0.620 CB 1.440 51 residues pruned to eliminate duplicates Z: 11 14.508 1.998 0.780 0.767 0.800 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 14 22.017 1.883 0.715 0.915 1.000 0.923 CB 1.337 14 residues pruned to eliminate duplicates Z: 43 49.844 2.194 0.871 0.741 0.952 0.690 CB 1.586 43 residues pruned to eliminate duplicates Z: 55 48.738 2.181 0.800 0.705 0.926 0.611 CB 1.514 55 residues pruned to eliminate duplicates Z: 15 13.301 1.901 0.691 0.544 0.929 0.786 CB 1.141 Z: 29 50.406 2.238 1.043 0.715 1.000 0.750 CB 1.715 29 residues pruned to eliminate duplicates Z: 10 11.395 1.888 0.380 0.828 1.000 0.778 CB 1.098 10 residues pruned to eliminate duplicates Z: 27 45.426 2.169 0.841 0.921 1.000 0.769 CB 1.570 27 residues pruned to eliminate duplicates Z: 7 4.672 1.747 -0.203 0.586 0.833 0.500 N 1.515 Z: 18 26.922 1.983 0.842 0.934 0.941 0.941 CB 1.325 18 residues pruned to eliminate duplicates Z: 27 22.886 1.858 0.895 0.560 0.885 0.615 CB 1.359 26 residues pruned to eliminate duplicates Z: 15 24.726 1.942 0.909 0.898 0.929 0.857 CB 1.373 15 residues pruned to eliminate duplicates Z: 13 23.402 1.932 0.742 0.905 1.000 0.833 CB 1.428 13 residues pruned to eliminate duplicates Z: 26 30.686 2.020 0.775 0.891 0.960 0.640 CB 1.281 26 residues pruned to eliminate duplicates Z: 23 15.774 1.924 0.655 0.512 0.864 0.636 CB 1.208 23 residues pruned to eliminate duplicates Z: 31 38.055 2.154 0.596 0.789 0.967 0.533 CA 1.622 31 residues pruned to eliminate duplicates Z: 12 13.906 1.970 0.269 0.785 1.000 0.818 CB 1.306 12 residues pruned to eliminate duplicates Z: 18 25.040 2.117 0.356 0.883 1.000 0.882 CB 1.530 18 residues pruned to eliminate duplicates Z: 15 20.267 1.874 0.479 0.942 1.000 1.000 CB 1.355 15 residues pruned to eliminate duplicates Z: 17 24.355 1.994 0.863 0.917 0.875 0.750 CB 1.323 17 residues pruned to eliminate duplicates Z: 15 13.882 1.805 0.676 0.547 0.929 0.786 CB 1.261 14 residues pruned to eliminate duplicates Z: 17 36.496 2.202 0.729 0.911 1.000 0.938 CB 1.698 17 residues pruned to eliminate duplicates Z: 18 24.674 2.013 0.751 0.825 0.882 0.706 CB 1.453 18 residues pruned to eliminate duplicates Z: 28 41.090 2.104 0.830 0.914 0.926 0.852 CB 1.570 28 residues pruned to eliminate duplicates Z: 14 19.841 2.190 0.666 0.579 0.923 0.692 CB 1.515 14 residues pruned to eliminate duplicates Z: 16 28.323 2.263 0.741 0.890 1.000 0.867 CB 1.335 16 residues pruned to eliminate duplicates Z: 27 26.289 1.973 0.692 0.821 0.923 0.654 CB 1.267 27 residues pruned to eliminate duplicates Z: 28 36.261 2.031 0.831 0.764 1.000 0.852 CB 1.484 28 residues pruned to eliminate duplicates Z: 11 19.462 1.985 0.946 0.614 0.900 0.600 CB 1.590 11 residues pruned to eliminate duplicates Z: 14 24.095 1.885 0.870 0.940 1.000 0.769 CB 1.317 14 residues pruned to eliminate duplicates Z: 16 26.733 2.151 0.966 0.932 0.933 0.800 CB 1.222 16 residues pruned to eliminate duplicates Z: 25 32.008 2.017 0.851 0.909 0.958 0.583 CB 1.296 25 residues pruned to eliminate duplicates Z: 28 38.333 2.130 0.694 0.906 0.963 0.704 CB 1.510 28 residues pruned to eliminate duplicates Z: 27 38.748 2.112 0.699 0.858 0.962 0.615 CB 1.622 27 residues pruned to eliminate duplicates Z: 8 6.884 1.834 0.550 0.333 0.857 0.429 CB 1.282 8 residues pruned to eliminate duplicates Z: 13 21.525 2.126 0.729 0.637 0.917 0.750 CB 1.622 13 residues pruned to eliminate duplicates Z: 14 12.534 1.758 0.840 0.511 0.846 0.538 CB 1.256 14 residues pruned to eliminate duplicates Z: 9 5.372 1.817 -0.015 0.665 1.000 1.000 CB 0.911 Z: 42 43.575 2.175 0.808 0.757 0.902 0.707 CB 1.525 42 residues pruned to eliminate duplicates Z: 80 55.013 2.095 0.840 0.720 0.937 0.734 CB 1.405 80 residues pruned to eliminate duplicates Z: 18 25.167 2.141 0.768 0.899 0.882 0.765 CB 1.306 18 residues pruned to eliminate duplicates Z: 23 39.706 2.129 1.050 0.696 1.000 0.773 CA 1.622 23 residues pruned to eliminate duplicates Z: 20 22.684 2.002 0.516 0.891 0.947 0.789 CB 1.301 20 residues pruned to eliminate duplicates Z: 6 7.688 1.607 0.540 0.676 1.000 0.800 CA 1.181 6 residues pruned to eliminate duplicates Z: 12 25.813 2.146 0.828 0.786 1.000 0.727 CB 1.543 12 residues pruned to eliminate duplicates Z: 17 33.194 2.039 1.228 0.896 1.000 0.688 CB 1.309 17 residues pruned to eliminate duplicates Z: 32 26.798 1.931 0.465 0.761 1.000 0.806 CB 1.349 32 residues pruned to eliminate duplicates Z: 12 11.379 1.928 0.523 0.756 0.909 0.727 N 1.023 10 residues pruned to eliminate duplicates Z: 26 25.023 1.975 0.495 0.848 1.000 0.680 CB 1.257 26 residues pruned to eliminate duplicates Z: 11 7.172 1.645 0.167 0.720 0.900 0.700 CB 1.076 11 residues pruned to eliminate duplicates Z: 32 21.617 1.947 0.647 0.507 0.935 0.548 CB 1.285 32 residues pruned to eliminate duplicates Z: 53 50.215 2.199 0.781 0.711 0.923 0.692 CB 1.590 53 residues pruned to eliminate duplicates Z: 11 20.280 2.120 0.604 0.740 0.900 0.400 CB 1.690 11 residues pruned to eliminate duplicates Z: 9 18.273 1.943 0.645 0.855 1.000 0.750 CB 1.491 9 residues pruned to eliminate duplicates Z: 20 21.783 1.918 0.576 0.868 0.947 0.842 CB 1.276 20 residues pruned to eliminate duplicates Z: 25 25.520 2.070 0.526 0.850 0.958 0.583 CB 1.275 25 residues pruned to eliminate duplicates Z: 37 32.577 2.014 0.824 0.628 0.917 0.694 CB 1.429 41 residues pruned to eliminate duplicates Z: 29 28.400 2.093 0.450 0.846 0.929 0.714 CB 1.415 29 residues pruned to eliminate duplicates Z: 10 14.110 1.728 1.306 0.587 0.778 0.778 CB 1.396 10 residues pruned to eliminate duplicates Z: 7 2.801 1.660 0.603 0.342 0.667 0.333 CB 0.765 7 residues pruned to eliminate duplicates Z: 37 36.472 2.093 0.729 0.799 0.944 0.556 CB 1.369 37 residues pruned to eliminate duplicates Z: 26 33.294 2.240 0.407 0.890 0.960 0.720 CB 1.584 26 residues pruned to eliminate duplicates Z: 6 7.369 1.721 0.264 0.867 1.000 1.000 CA 1.108 Z: 29 36.771 2.095 0.836 0.842 0.964 0.571 CB 1.396 29 residues pruned to eliminate duplicates Z: 30 35.187 2.028 0.753 0.774 1.000 0.828 CB 1.442 30 residues pruned to eliminate duplicates Z: 52 50.293 2.190 0.839 0.723 0.922 0.725 CB 1.552 52 residues pruned to eliminate duplicates Z: 27 40.189 2.179 0.745 0.900 0.962 0.692 CB 1.540 27 residues pruned to eliminate duplicates Z: 28 43.050 2.096 0.915 0.864 0.963 0.704 CB 1.572 28 residues pruned to eliminate duplicates Z: 24 11.715 1.771 0.549 0.395 0.783 0.391 N 1.271 26 residues pruned to eliminate duplicates Z: 15 10.493 1.847 0.469 0.534 0.857 0.643 CB 1.166 15 residues pruned to eliminate duplicates Z: 14 24.165 1.925 0.735 0.930 1.000 0.923 CB 1.402 14 residues pruned to eliminate duplicates Z: 27 36.351 2.106 0.757 0.885 0.923 0.692 CB 1.507 27 residues pruned to eliminate duplicates Z: 46 47.183 2.165 0.857 0.702 0.911 0.578 CB 1.597 46 residues pruned to eliminate duplicates Z: 15 22.484 1.858 0.729 0.919 1.000 0.929 CA 1.318 15 residues pruned to eliminate duplicates Z: 14 13.276 1.992 0.449 0.574 0.923 0.615 CB 1.287 14 residues pruned to eliminate duplicates Z: 43 36.639 1.975 0.894 0.759 0.929 0.762 CB 1.293 43 residues pruned to eliminate duplicates Z: 51 35.692 2.072 0.682 0.694 0.920 0.640 CB 1.319 51 residues pruned to eliminate duplicates Z: 8 2.809 1.604 0.248 0.448 0.714 0.429 CB 0.783 Z: 11 12.488 1.933 0.421 0.856 1.000 0.800 CB 1.060 11 residues pruned to eliminate duplicates Z: 48 30.960 1.979 0.814 0.614 0.894 0.489 CB 1.263 48 residues pruned to eliminate duplicates Z: 15 20.744 1.873 0.665 0.919 1.000 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 16 5.903 1.630 0.256 0.358 0.867 0.533 CB 1.001 16 residues pruned to eliminate duplicates Z: 7 7.897 1.903 0.279 0.580 0.833 0.500 O 1.471 Z: 30 35.343 2.034 0.822 0.796 1.000 0.897 CB 1.366 30 residues pruned to eliminate duplicates Z: 15 23.968 1.876 0.785 0.898 0.929 0.857 CB 1.473 15 residues pruned to eliminate duplicates Z: 13 10.047 1.826 0.646 0.474 0.833 0.417 CB 1.189 13 residues pruned to eliminate duplicates Z: 10 18.112 1.859 0.691 0.883 1.000 0.778 CB 1.389 10 residues pruned to eliminate duplicates Z: 17 26.143 1.980 0.940 0.933 0.938 0.750 CB 1.266 17 residues pruned to eliminate duplicates Z: 38 33.441 1.984 0.566 0.831 1.000 0.757 CB 1.329 38 residues pruned to eliminate duplicates Z: 26 23.912 1.904 0.691 0.878 0.920 0.680 CB 1.171 26 residues pruned to eliminate duplicates Z: 26 24.421 2.046 0.832 0.568 0.920 0.760 CB 1.325 26 residues pruned to eliminate duplicates Z: 16 13.511 1.706 0.520 0.689 0.933 0.733 CB 1.212 16 residues pruned to eliminate duplicates Z: 7 3.810 1.754 -0.009 0.429 0.833 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 26 24.657 1.952 0.673 0.648 0.920 0.800 CB 1.430 26 residues pruned to eliminate duplicates Z: 28 37.825 2.096 0.946 0.832 0.926 0.370 CB 1.448 28 residues pruned to eliminate duplicates Z: 14 25.034 2.140 0.882 0.799 0.923 0.923 CB 1.437 14 residues pruned to eliminate duplicates Z: 15 23.881 1.976 1.055 0.671 0.929 0.857 CB 1.445 15 residues pruned to eliminate duplicates Z: 10 6.042 1.833 -0.075 0.611 0.889 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 17 23.846 2.014 0.609 0.915 1.000 0.812 CB 1.301 17 residues pruned to eliminate duplicates Z: 11 17.652 2.041 0.504 0.791 1.000 0.800 CB 1.408 11 residues pruned to eliminate duplicates Z: 28 46.036 2.121 0.926 0.874 1.000 0.741 CB 1.578 28 residues pruned to eliminate duplicates Z: 15 22.199 2.144 0.889 0.925 0.857 0.214 CB 1.200 15 residues pruned to eliminate duplicates Z: 10 6.768 1.634 0.337 0.528 0.889 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 11.974 2.023 0.379 0.720 0.889 0.556 CB 1.319 10 residues pruned to eliminate duplicates Z: 10 14.132 2.120 0.283 0.753 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 17.209 2.135 0.554 0.741 0.889 0.444 CB 1.568 10 residues pruned to eliminate duplicates Z: 56 40.417 2.082 0.888 0.520 0.927 0.600 CB 1.466 56 residues pruned to eliminate duplicates Z: 41 56.512 2.200 1.069 0.784 0.975 0.700 CB 1.568 41 residues pruned to eliminate duplicates Z: 26 29.801 1.907 0.794 0.907 1.000 0.840 CB 1.238 26 residues pruned to eliminate duplicates Z: 26 36.484 2.230 0.754 0.883 0.920 0.560 CB 1.466 26 residues pruned to eliminate duplicates Z: 45 30.963 2.001 0.738 0.614 0.886 0.545 CB 1.359 45 residues pruned to eliminate duplicates Z: 14 23.731 1.967 1.186 0.644 0.923 0.692 CB 1.449 14 residues pruned to eliminate duplicates Z: 19 9.903 1.728 0.367 0.474 0.833 0.611 CB 1.217 19 residues pruned to eliminate duplicates Z: 11 27.108 1.926 0.872 0.911 1.000 0.500 CA 1.685 11 residues pruned to eliminate duplicates Z: 26 31.127 2.022 0.632 0.848 0.920 0.760 CB 1.522 26 residues pruned to eliminate duplicates Z: 7 12.140 2.017 0.094 0.828 1.000 0.833 CB 1.690 7 residues pruned to eliminate duplicates Z: 6 6.790 1.519 0.413 0.710 1.000 0.800 CA 1.169 6 residues pruned to eliminate duplicates Z: 7 2.739 1.585 -0.144 0.529 0.833 0.667 CB 0.961 Z: 26 24.348 1.960 0.461 0.883 1.000 0.560 CB 1.229 26 residues pruned to eliminate duplicates Z: 9 5.056 1.598 -0.025 0.527 0.875 0.625 N 1.276 9 residues pruned to eliminate duplicates Z: 18 17.724 2.133 0.710 0.477 0.882 0.647 CB 1.367 18 residues pruned to eliminate duplicates Z: 26 24.331 2.019 0.653 0.861 0.920 0.760 CB 1.165 26 residues pruned to eliminate duplicates Z: 42 40.181 2.137 0.982 0.624 0.878 0.707 CB 1.501 42 residues pruned to eliminate duplicates Z: 42 34.942 1.961 0.797 0.790 0.951 0.610 CB 1.263 42 residues pruned to eliminate duplicates Z: 16 28.847 1.853 0.925 0.914 1.000 0.667 CB 1.477 16 residues pruned to eliminate duplicates Z: 11 14.447 2.044 0.409 0.616 1.000 0.700 CB 1.421 11 residues pruned to eliminate duplicates Z: 8 5.309 1.531 0.438 0.789 0.857 0.857 CB 0.825 6 residues pruned to eliminate duplicates Z: 23 24.541 1.982 0.732 0.822 0.909 0.682 CB 1.267 23 residues pruned to eliminate duplicates Z: 20 10.771 1.797 0.448 0.551 0.895 0.526 CB 1.010 20 residues pruned to eliminate duplicates Z: 10 3.440 1.580 -0.027 0.457 0.889 0.556 CB 0.877 10 residues pruned to eliminate duplicates Z: 45 37.790 2.105 0.688 0.712 0.955 0.682 CB 1.386 45 residues pruned to eliminate duplicates Z: 17 27.112 1.959 0.846 0.941 1.000 0.750 CB 1.301 17 residues pruned to eliminate duplicates Z: 7 2.346 1.576 -0.103 0.578 1.000 0.833 CB 0.628 7 residues pruned to eliminate duplicates Z: 49 28.855 2.016 0.611 0.524 0.958 0.604 CB 1.307 49 residues pruned to eliminate duplicates Z: 36 24.851 1.877 0.720 0.639 0.914 0.657 CB 1.250 36 residues pruned to eliminate duplicates Z: 29 32.626 2.075 0.734 0.856 0.929 0.571 CB 1.361 29 residues pruned to eliminate duplicates Z: 49 38.902 2.102 0.706 0.615 0.958 0.708 CB 1.465 111 residues pruned to eliminate duplicates Z: 15 21.772 2.026 0.597 0.729 1.000 0.929 CB 1.463 Z: 12 7.437 1.664 0.570 0.285 0.818 0.455 CB 1.336 7 residues pruned to eliminate duplicates Z: 27 41.305 2.085 0.911 0.894 0.923 0.692 CB 1.580 27 residues pruned to eliminate duplicates Z: 13 19.758 2.078 0.770 0.710 0.917 0.833 CB 1.398 Z: 20 17.207 1.888 0.442 0.583 1.000 0.684 CB 1.338 20 residues pruned to eliminate duplicates Z: 10 8.272 1.759 0.480 0.621 0.778 0.556 N 1.215 Z: 16 18.912 1.830 0.856 0.918 0.867 0.333 CB 1.170 16 residues pruned to eliminate duplicates Z: 28 37.587 2.164 0.802 0.762 1.000 0.815 CB 1.469 28 residues pruned to eliminate duplicates Z: 24 19.181 2.007 0.599 0.579 0.913 0.609 CB 1.265 39 residues pruned to eliminate duplicates Z: 25 27.016 1.985 0.881 0.873 0.958 0.542 CB 1.122 25 residues pruned to eliminate duplicates Z: 11 26.502 2.091 1.187 0.801 0.900 0.800 CB 1.565 14 residues pruned to eliminate duplicates Z: 10 7.932 1.902 0.346 0.858 1.000 0.778 CB 0.761 10 residues pruned to eliminate duplicates Z: 6 4.526 1.720 -0.208 0.818 1.000 0.800 CA 1.128 6 residues pruned to eliminate duplicates Z: 10 12.193 1.844 0.723 0.854 0.889 0.778 CB 1.063 Z: 12 4.596 1.676 0.113 0.336 0.909 0.545 CB 0.978 9 residues pruned to eliminate duplicates Z: 14 14.504 1.865 0.704 0.562 1.000 0.769 CB 1.191 Z: 18 26.141 2.034 0.670 0.807 0.941 0.471 CB 1.517 18 residues pruned to eliminate duplicates Z: 30 22.121 1.880 0.651 0.598 0.931 0.724 CB 1.295 12 residues pruned to eliminate duplicates Z: 13 8.419 1.713 0.757 0.377 0.750 0.667 CB 1.228 13 residues pruned to eliminate duplicates Z: 15 13.205 1.849 0.705 0.590 0.857 0.714 N 1.198 12 residues pruned to eliminate duplicates Z: 9 17.571 1.839 0.929 0.906 1.000 0.875 CB 1.246 9 residues pruned to eliminate duplicates Z: 11 23.035 2.064 0.827 0.918 1.000 0.600 CB 1.362 11 residues pruned to eliminate duplicates Z: 14 27.109 1.910 0.989 0.933 1.000 0.846 CB 1.381 14 residues pruned to eliminate duplicates Z: 20 23.812 1.947 0.606 0.844 0.947 0.632 CB 1.372 20 residues pruned to eliminate duplicates Z: 34 31.260 1.941 0.743 0.709 0.970 0.788 CB 1.372 37 residues pruned to eliminate duplicates Z: 17 23.332 1.990 0.703 0.904 0.938 0.875 CB 1.307 Z: 22 19.060 1.976 0.882 0.549 0.857 0.524 CB 1.244 22 residues pruned to eliminate duplicates Z: 27 21.003 1.928 0.547 0.850 0.885 0.577 CB 1.156 28 residues pruned to eliminate duplicates Z: 9 4.507 1.745 0.104 0.599 0.875 0.750 CB 0.860 9 residues pruned to eliminate duplicates Z: 6 6.026 1.701 0.078 0.886 1.000 0.800 CB 1.061 6 residues pruned to eliminate duplicates Z: 7 5.096 1.216 0.715 0.719 1.000 0.667 CB 0.818 Z: 7 5.128 1.625 0.473 0.412 0.667 0.667 CB 1.439 7 residues pruned to eliminate duplicates Z: 28 34.806 2.129 0.658 0.855 0.963 0.815 CB 1.455 28 residues pruned to eliminate duplicates Z: 12 17.108 1.655 0.814 0.781 1.000 0.636 CB 1.342 11 residues pruned to eliminate duplicates Z: 24 25.015 2.040 0.561 0.876 0.913 0.609 CB 1.304 24 residues pruned to eliminate duplicates Z: 26 26.561 1.953 0.786 0.665 0.920 0.760 CB 1.422 26 residues pruned to eliminate duplicates Z: 28 29.778 2.116 0.646 0.812 0.926 0.481 CB 1.354 28 residues pruned to eliminate duplicates Z: 18 18.987 2.193 0.535 0.507 0.941 0.706 CB 1.445 18 residues pruned to eliminate duplicates Z: 24 23.395 2.032 0.644 0.842 0.913 0.783 CB 1.192 24 residues pruned to eliminate duplicates Z: 26 19.335 1.992 0.497 0.824 0.840 0.480 CB 1.166 26 residues pruned to eliminate duplicates Z: 41 32.406 2.083 0.580 0.678 0.900 0.550 CB 1.469 41 residues pruned to eliminate duplicates Z: 11 15.473 1.790 0.879 0.826 1.000 0.800 CB 1.097 11 residues pruned to eliminate duplicates Z: 12 3.360 1.644 0.383 0.667 0.636 0.364 CB 0.600 12 residues pruned to eliminate duplicates Z: 37 38.984 2.155 0.812 0.672 0.917 0.694 CB 1.549 37 residues pruned to eliminate duplicates Z: 27 41.295 2.125 0.639 0.892 1.000 0.846 CB 1.670 27 residues pruned to eliminate duplicates Z: 9 6.567 1.769 0.325 0.364 1.000 0.750 CA 1.147 9 residues pruned to eliminate duplicates Z: 41 35.103 2.117 0.819 0.604 0.900 0.675 CB 1.451 41 residues pruned to eliminate duplicates Z: 10 10.726 2.050 0.039 0.757 1.000 0.667 CB 1.335 10 residues pruned to eliminate duplicates Z: 45 51.502 2.212 0.972 0.610 0.955 0.727 CB 1.681 45 residues pruned to eliminate duplicates Z: 16 29.688 1.917 1.140 0.944 1.000 0.667 CB 1.294 28 residues pruned to eliminate duplicates Z: 12 4.556 1.437 0.307 0.300 0.818 0.636 CA 1.118 12 residues pruned to eliminate duplicates Z: 25 23.235 1.987 0.632 0.876 0.875 0.708 CB 1.215 25 residues pruned to eliminate duplicates Z: 17 26.015 1.948 0.839 0.933 1.000 0.812 CB 1.267 17 residues pruned to eliminate duplicates Z: 13 13.637 1.872 0.841 0.543 0.917 0.750 CA 1.195 13 residues pruned to eliminate duplicates Z: 11 16.124 2.040 0.361 0.782 1.000 0.600 CA 1.432 11 residues pruned to eliminate duplicates Z: 7 2.747 1.878 -0.147 0.601 0.833 0.500 CB 0.762 7 residues pruned to eliminate duplicates Z: 67 52.532 2.128 0.874 0.659 0.955 0.667 CB 1.466 67 residues pruned to eliminate duplicates Z: 10 17.234 2.015 0.776 0.810 0.889 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 18 32.210 2.131 1.137 0.890 0.941 0.824 CB 1.311 18 residues pruned to eliminate duplicates Z: 7 8.867 1.741 0.226 0.759 1.000 0.667 CA 1.348 7 residues pruned to eliminate duplicates Z: 12 17.491 2.010 0.754 0.571 0.909 0.818 CB 1.537 12 residues pruned to eliminate duplicates Z: 28 31.012 2.057 0.742 0.736 0.889 0.667 CB 1.516 28 residues pruned to eliminate duplicates Z: 17 12.017 1.883 0.448 0.558 0.875 0.688 CB 1.190 Z: 9 2.831 1.369 0.616 0.443 0.750 0.500 C 0.640 Z: 11 19.546 1.942 0.759 0.805 1.000 0.800 CB 1.387 11 residues pruned to eliminate duplicates 6 1.228 0.894 1.237 0.608 0.800 0.600 CB 0.310 ? Z: 13 3.553 1.597 0.322 0.434 0.833 0.417 CB 0.624 13 residues pruned to eliminate duplicates Z: 50 37.879 2.087 0.729 0.548 0.918 0.633 CB 1.558 50 residues pruned to eliminate duplicates Z: 31 33.680 1.997 0.784 0.780 1.000 0.800 CB 1.349 28 residues pruned to eliminate duplicates Z: 39 33.835 2.088 0.691 0.768 0.895 0.711 CB 1.371 39 residues pruned to eliminate duplicates Z: 7 20.197 1.856 1.379 0.769 1.000 0.833 CA 1.471 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 10.287 1.740 0.767 0.560 0.750 0.583 N 1.215 Z: 6 4.239 1.538 0.764 0.342 0.800 0.600 CA 1.037 6 residues pruned to eliminate duplicates Z: 32 38.509 2.224 0.817 0.638 0.935 0.710 CB 1.607 32 residues pruned to eliminate duplicates Z: 49 41.652 2.080 0.908 0.564 0.917 0.604 CB 1.552 49 residues pruned to eliminate duplicates Z: 45 51.797 2.170 1.035 0.625 0.932 0.750 CB 1.687 45 residues pruned to eliminate duplicates Z: 48 49.598 2.132 0.921 0.667 0.936 0.617 CB 1.617 48 residues pruned to eliminate duplicates Z: 28 53.793 2.294 0.991 0.773 1.000 0.815 CB 1.780 28 residues pruned to eliminate duplicates Z: 83 73.536 2.218 1.006 0.694 0.951 0.695 CB 1.606 83 residues pruned to eliminate duplicates Z: 31 48.861 2.237 1.064 0.701 0.967 0.733 CB 1.665 31 residues pruned to eliminate duplicates Z: 29 50.763 2.299 0.957 0.714 1.000 0.893 CB 1.757 29 residues pruned to eliminate duplicates Z: 31 43.934 2.231 1.091 0.678 0.933 0.800 CB 1.563 31 residues pruned to eliminate duplicates Z: 82 65.129 2.235 0.863 0.690 0.901 0.679 CB 1.620 82 residues pruned to eliminate duplicates Z: 82 73.390 2.246 0.937 0.706 0.963 0.728 CB 1.613 82 residues pruned to eliminate duplicates Z: 33 44.787 2.190 1.109 0.639 0.938 0.781 CB 1.605 33 residues pruned to eliminate duplicates Z: 45 40.609 2.166 0.902 0.569 0.864 0.636 CB 1.609 45 residues pruned to eliminate duplicates Z: 46 47.265 2.190 0.863 0.620 0.956 0.667 CB 1.614 46 residues pruned to eliminate duplicates Z: 47 46.761 2.133 0.892 0.618 0.957 0.739 CB 1.597 47 residues pruned to eliminate duplicates Z: 45 43.694 2.083 1.004 0.623 0.932 0.773 CB 1.508 45 residues pruned to eliminate duplicates Z: 45 50.804 2.182 1.094 0.599 0.955 0.682 CB 1.597 45 residues pruned to eliminate duplicates Z: 44 44.147 2.114 0.971 0.617 0.977 0.744 CB 1.481 44 residues pruned to eliminate duplicates Z: 28 55.408 2.294 1.165 0.765 0.963 0.778 CB 1.764 28 residues pruned to eliminate duplicates Z: 29 53.777 2.267 1.254 0.734 0.964 0.750 CB 1.671 29 residues pruned to eliminate duplicates Z: 44 54.844 2.224 0.999 0.697 0.953 0.698 CB 1.648 44 residues pruned to eliminate duplicates Z: 31 49.142 2.250 1.120 0.673 0.933 0.767 CB 1.718 31 residues pruned to eliminate duplicates Z: 46 49.696 2.179 0.964 0.630 0.933 0.578 CB 1.641 46 residues pruned to eliminate duplicates Z: 48 45.896 2.141 0.962 0.594 0.936 0.638 CB 1.557 48 residues pruned to eliminate duplicates Z: 50 46.617 2.158 0.852 0.601 0.959 0.673 CB 1.578 50 residues pruned to eliminate duplicates Z: 20 19.066 1.973 0.491 0.542 1.000 0.579 CB 1.427 20 residues pruned to eliminate duplicates Z: 100 69.319 2.197 0.848 0.649 0.960 0.707 CB 1.557 100 residues pruned to eliminate duplicates Z: 21 14.824 1.896 0.511 0.452 0.850 0.600 CB 1.431 21 residues pruned to eliminate duplicates Z: 101 69.473 2.186 0.911 0.630 0.940 0.660 CB 1.566 101 residues pruned to eliminate duplicates Z: 21 17.390 1.914 0.585 0.552 0.900 0.550 CB 1.354 21 residues pruned to eliminate duplicates Z: 43 44.097 2.185 0.963 0.614 0.905 0.571 CB 1.574 43 residues pruned to eliminate duplicates Z: 20 21.025 1.978 0.694 0.536 0.947 0.579 CB 1.466 20 residues pruned to eliminate duplicates Z: 20 18.119 2.016 0.526 0.500 1.000 0.579 CB 1.351 20 residues pruned to eliminate duplicates Z: 50 45.929 2.145 0.928 0.615 0.939 0.694 CB 1.515 50 residues pruned to eliminate duplicates Z: 44 38.291 2.100 0.856 0.562 0.907 0.628 CB 1.555 44 residues pruned to eliminate duplicates Z: 22 18.877 1.973 0.575 0.516 0.905 0.571 CB 1.442 22 residues pruned to eliminate duplicates Z: 59 39.907 2.104 0.781 0.544 0.914 0.483 CB 1.467 44 residues pruned to eliminate duplicates Z: 6 3.061 1.446 0.551 0.241 1.000 0.600 CA 0.824 6 residues pruned to eliminate duplicates Z: 49 44.402 2.109 1.028 0.605 0.938 0.625 CB 1.447 49 residues pruned to eliminate duplicates Z: 62 44.583 2.130 0.830 0.551 0.918 0.574 CB 1.517 62 residues pruned to eliminate duplicates Z: 49 50.488 2.149 1.019 0.614 0.958 0.750 CB 1.573 49 residues pruned to eliminate duplicates Z: 94 61.194 2.168 0.871 0.603 0.925 0.731 CB 1.533 87 residues pruned to eliminate duplicates Z: 8 2.468 1.218 0.233 0.361 0.714 0.429 C 1.010 Z: 7 3.693 1.460 0.676 0.385 0.667 0.500 C 1.044 7 residues pruned to eliminate duplicates Z: 54 51.162 2.174 0.786 0.685 0.962 0.792 CB 1.588 21 residues pruned to eliminate duplicates Z: 6 6.568 1.592 0.474 0.460 1.000 0.800 C 1.303 6 residues pruned to eliminate duplicates Z: 55 49.945 2.177 0.774 0.685 0.963 0.593 CB 1.541 64 residues pruned to eliminate duplicates Z: 28 36.969 2.202 0.573 0.870 0.963 0.444 CB 1.557 28 residues pruned to eliminate duplicates Z: 46 40.733 2.130 0.766 0.707 0.889 0.689 CB 1.505 46 residues pruned to eliminate duplicates Z: 83 69.483 2.217 0.919 0.695 0.939 0.732 CB 1.608 83 residues pruned to eliminate duplicates Z: 28 36.706 2.142 0.614 0.886 0.963 0.630 CB 1.532 28 residues pruned to eliminate duplicates Z: 83 66.702 2.232 0.830 0.696 0.951 0.720 CB 1.585 83 residues pruned to eliminate duplicates Z: 53 50.245 2.221 0.784 0.708 0.942 0.654 CB 1.544 53 residues pruned to eliminate duplicates Z: 55 46.775 2.145 0.775 0.699 0.926 0.685 CB 1.506 55 residues pruned to eliminate duplicates Z: 55 51.941 2.176 0.884 0.703 0.926 0.648 CB 1.548 55 residues pruned to eliminate duplicates Z: 26 38.440 2.287 0.613 0.895 0.920 0.720 CB 1.623 26 residues pruned to eliminate duplicates Z: 102 67.104 2.177 0.755 0.661 0.941 0.673 CB 1.601 102 residues pruned to eliminate duplicates Z: 30 44.775 2.217 0.891 0.760 1.000 0.759 CB 1.573 30 residues pruned to eliminate duplicates Z: 55 53.471 2.193 0.923 0.703 0.926 0.741 CB 1.549 56 residues pruned to eliminate duplicates Z: 28 37.843 2.187 0.756 0.821 0.963 0.407 CB 1.491 28 residues pruned to eliminate duplicates Z: 41 49.308 2.238 0.915 0.761 0.950 0.625 CB 1.518 41 residues pruned to eliminate duplicates Z: 54 48.988 2.194 0.781 0.699 0.943 0.566 CB 1.523 54 residues pruned to eliminate duplicates Z: 46 36.816 2.099 0.728 0.658 0.933 0.644 CB 1.400 46 residues pruned to eliminate duplicates Z: 30 46.079 2.224 0.977 0.772 1.000 0.862 CB 1.529 30 residues pruned to eliminate duplicates Z: 101 69.066 2.201 0.816 0.661 0.940 0.680 CB 1.583 101 residues pruned to eliminate duplicates Z: 42 47.800 2.186 0.771 0.757 0.976 0.634 CB 1.573 42 residues pruned to eliminate duplicates Z: 54 51.013 2.183 0.813 0.717 0.962 0.604 CB 1.512 54 residues pruned to eliminate duplicates Z: 54 47.531 2.150 0.802 0.726 0.906 0.585 CB 1.518 40 residues pruned to eliminate duplicates Z: 27 36.612 2.232 0.524 0.908 0.962 0.577 CB 1.559 27 residues pruned to eliminate duplicates Z: 41 49.084 2.220 0.851 0.772 0.975 0.500 CB 1.523 41 residues pruned to eliminate duplicates Z: 96 65.121 2.169 0.884 0.646 0.947 0.600 CB 1.506 96 residues pruned to eliminate duplicates Z: 21 29.112 2.155 1.073 0.583 0.850 0.450 CB 1.582 21 residues pruned to eliminate duplicates Z: 56 53.241 2.175 0.892 0.688 0.945 0.655 CB 1.553 56 residues pruned to eliminate duplicates Z: 52 52.295 2.155 0.968 0.671 0.941 0.471 CB 1.566 52 residues pruned to eliminate duplicates Z: 53 51.486 2.233 0.854 0.716 0.904 0.654 CB 1.568 53 residues pruned to eliminate duplicates Z: 55 53.112 2.164 0.918 0.680 0.963 0.648 CB 1.533 55 residues pruned to eliminate duplicates Z: 55 47.091 2.185 0.769 0.669 0.926 0.704 CB 1.533 55 residues pruned to eliminate duplicates Z: 54 56.712 2.221 0.959 0.701 0.943 0.642 CB 1.581 54 residues pruned to eliminate duplicates Z: 14 23.023 2.128 0.934 0.552 0.923 0.769 CB 1.597 14 residues pruned to eliminate duplicates Z: 56 47.196 2.165 0.778 0.664 0.927 0.582 CB 1.531 56 residues pruned to eliminate duplicates Z: 54 53.252 2.215 0.888 0.698 0.925 0.642 CB 1.580 54 residues pruned to eliminate duplicates Z: 54 51.702 2.195 0.905 0.700 0.906 0.698 CB 1.563 54 residues pruned to eliminate duplicates Z: 43 53.307 2.236 1.084 0.639 0.952 0.810 CB 1.627 43 residues pruned to eliminate duplicates Z: 83 68.506 2.218 0.878 0.684 0.951 0.646 CB 1.612 83 residues pruned to eliminate duplicates Z: 56 49.793 2.145 0.860 0.646 0.945 0.691 CB 1.553 56 residues pruned to eliminate duplicates Z: 83 74.127 2.221 0.979 0.694 0.976 0.720 CB 1.598 83 residues pruned to eliminate duplicates Z: 82 68.063 2.224 0.890 0.688 0.938 0.679 CB 1.614 82 residues pruned to eliminate duplicates Z: 15 16.454 1.897 0.668 0.543 0.929 0.643 CB 1.435 16 residues pruned to eliminate duplicates 6 1.583 1.153 0.700 0.302 0.600 0.000 N 0.751 ? Z: 6 6.838 1.499 0.616 0.619 1.000 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 18 13.981 1.846 0.623 0.462 0.941 0.529 CB 1.250 18 residues pruned to eliminate duplicates Z: 13 14.455 1.882 0.787 0.542 0.917 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 105 60.851 2.139 0.761 0.610 0.942 0.683 CB 1.514 119 residues pruned to eliminate duplicates Z: 25 19.499 2.005 0.612 0.521 0.958 0.583 CB 1.259 25 residues pruned to eliminate duplicates Z: 14 12.574 2.003 0.653 0.421 0.923 0.462 CB 1.239 Z: 6 6.063 1.663 0.573 0.365 1.000 0.400 C 1.199 6 residues pruned to eliminate duplicates Z: 14 13.736 1.960 0.667 0.579 0.923 0.538 CB 1.171 14 residues pruned to eliminate duplicates Z: 6 4.186 1.665 0.829 0.436 1.000 0.600 CA 0.656 6 residues pruned to eliminate duplicates Z: 6 7.482 1.741 0.229 0.859 1.000 0.600 CA 1.151 7 residues pruned to eliminate duplicates Z: 7 7.866 1.717 0.354 0.850 1.000 0.667 CA 1.023 7 residues pruned to eliminate duplicates Z: 6 9.214 1.737 0.393 0.873 1.000 0.800 CA 1.240 6 residues pruned to eliminate duplicates Z: 6 10.274 1.733 0.548 0.870 1.000 0.800 CA 1.251 6 residues pruned to eliminate duplicates Z: 7 8.431 1.705 0.271 0.871 1.000 0.833 CA 1.158 7 residues pruned to eliminate duplicates Z: 39 32.995 2.132 0.558 0.766 0.921 0.658 CB 1.382 39 residues pruned to eliminate duplicates Z: 51 40.178 2.126 0.621 0.698 0.980 0.620 CB 1.403 51 residues pruned to eliminate duplicates Z: 16 24.045 2.125 0.942 0.580 0.933 0.800 CB 1.493 16 residues pruned to eliminate duplicates Z: 62 40.700 2.056 0.679 0.667 0.951 0.656 CB 1.360 62 residues pruned to eliminate duplicates Z: 51 40.316 2.125 0.650 0.725 0.940 0.680 CB 1.412 51 residues pruned to eliminate duplicates Z: 49 36.133 2.100 0.729 0.654 0.875 0.542 CB 1.422 49 residues pruned to eliminate duplicates Z: 39 36.856 2.145 0.631 0.804 0.947 0.711 CB 1.384 39 residues pruned to eliminate duplicates Z: 17 20.348 1.999 1.023 0.664 0.875 0.562 CB 1.234 17 residues pruned to eliminate duplicates Z: 53 38.110 2.054 0.670 0.691 0.942 0.615 CB 1.372 53 residues pruned to eliminate duplicates Z: 39 37.548 2.130 0.757 0.765 0.921 0.632 CB 1.397 39 residues pruned to eliminate duplicates Z: 40 34.713 2.099 0.604 0.773 0.949 0.641 CB 1.367 40 residues pruned to eliminate duplicates Z: 39 38.884 2.102 0.653 0.770 1.000 0.684 CB 1.430 39 residues pruned to eliminate duplicates Z: 51 40.328 2.126 0.691 0.697 0.920 0.620 CB 1.440 51 residues pruned to eliminate duplicates Z: 39 34.657 2.124 0.627 0.793 0.921 0.605 CB 1.366 39 residues pruned to eliminate duplicates Z: 32 39.045 2.160 0.747 0.763 0.968 0.710 CB 1.520 32 residues pruned to eliminate duplicates Z: 40 36.107 2.098 0.712 0.788 0.949 0.667 CB 1.317 40 residues pruned to eliminate duplicates Z: 40 36.637 2.124 0.774 0.783 0.897 0.718 CB 1.353 40 residues pruned to eliminate duplicates Z: 25 23.881 2.058 0.524 0.840 0.917 0.583 CB 1.265 25 residues pruned to eliminate duplicates Z: 38 43.169 2.140 0.724 0.816 1.000 0.649 CB 1.462 38 residues pruned to eliminate duplicates Z: 51 41.354 2.103 0.781 0.718 0.900 0.640 CB 1.425 51 residues pruned to eliminate duplicates Z: 39 38.963 2.139 0.756 0.775 0.947 0.711 CB 1.393 39 residues pruned to eliminate duplicates Z: 39 38.947 2.128 0.729 0.790 0.974 0.605 CB 1.367 39 residues pruned to eliminate duplicates Z: 38 38.302 2.141 0.702 0.792 0.973 0.784 CB 1.374 38 residues pruned to eliminate duplicates Z: 52 40.568 2.108 0.753 0.706 0.922 0.549 CB 1.383 52 residues pruned to eliminate duplicates Z: 52 42.932 2.102 0.804 0.703 0.941 0.686 CB 1.400 52 residues pruned to eliminate duplicates Z: 51 41.563 2.134 0.703 0.693 0.940 0.640 CB 1.442 51 residues pruned to eliminate duplicates Z: 50 43.185 2.147 0.808 0.694 0.939 0.612 CB 1.418 50 residues pruned to eliminate duplicates Z: 40 36.728 2.106 0.744 0.762 0.949 0.769 CB 1.337 40 residues pruned to eliminate duplicates Z: 39 37.702 2.100 0.718 0.772 0.947 0.789 CB 1.408 39 residues pruned to eliminate duplicates Z: 51 39.152 2.112 0.719 0.686 0.920 0.680 CB 1.397 51 residues pruned to eliminate duplicates Z: 12 11.337 1.994 0.843 0.606 0.818 0.273 CB 1.028 12 residues pruned to eliminate duplicates Z: 40 39.355 2.093 0.784 0.776 0.974 0.667 CB 1.358 40 residues pruned to eliminate duplicates Z: 38 40.287 2.139 0.771 0.809 0.946 0.757 CB 1.413 38 residues pruned to eliminate duplicates Z: 53 39.834 2.078 0.766 0.661 0.942 0.615 CB 1.376 53 residues pruned to eliminate duplicates Z: 38 36.263 2.071 0.732 0.783 0.919 0.757 CB 1.410 38 residues pruned to eliminate duplicates Z: 52 40.761 2.112 0.732 0.691 0.922 0.647 CB 1.421 52 residues pruned to eliminate duplicates Z: 52 42.800 2.113 0.775 0.684 0.941 0.627 CB 1.434 52 residues pruned to eliminate duplicates Z: 51 42.981 2.132 0.835 0.686 0.920 0.600 CB 1.424 51 residues pruned to eliminate duplicates Z: 52 42.787 2.084 0.802 0.694 0.961 0.706 CB 1.391 52 residues pruned to eliminate duplicates Z: 22 21.889 2.076 0.895 0.573 0.905 0.571 CB 1.251 22 residues pruned to eliminate duplicates Z: 52 38.278 2.014 0.822 0.635 0.941 0.647 CB 1.367 52 residues pruned to eliminate duplicates Z: 52 40.579 2.096 0.810 0.683 0.922 0.667 CB 1.374 52 residues pruned to eliminate duplicates Z: 12 19.867 2.141 1.068 0.547 0.818 0.727 CB 1.580 12 residues pruned to eliminate duplicates Z: 14 17.004 2.052 1.010 0.495 0.923 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 52 39.945 2.086 0.795 0.676 0.941 0.667 CB 1.350 52 residues pruned to eliminate duplicates Z: 13 13.024 2.017 0.692 0.426 0.750 0.583 CA 1.586 13 residues pruned to eliminate duplicates Z: 14 12.470 1.932 0.741 0.444 0.769 0.462 CB 1.416 14 residues pruned to eliminate duplicates Z: 21 20.002 2.060 0.991 0.581 0.850 0.550 CB 1.187 21 residues pruned to eliminate duplicates Z: 12 18.166 2.039 1.001 0.498 0.818 0.727 CA 1.644 12 residues pruned to eliminate duplicates Z: 68 52.906 2.117 0.863 0.656 0.940 0.612 CB 1.509 68 residues pruned to eliminate duplicates Z: 21 28.823 1.874 1.064 0.694 1.000 0.700 CB 1.395 21 residues pruned to eliminate duplicates Z: 55 53.140 2.153 0.921 0.714 0.963 0.667 CB 1.496 55 residues pruned to eliminate duplicates Z: 53 58.863 2.214 0.924 0.730 0.962 0.769 CB 1.620 53 residues pruned to eliminate duplicates Z: 52 58.921 2.227 0.924 0.716 0.980 0.706 CB 1.616 52 residues pruned to eliminate duplicates Z: 56 52.699 2.159 0.885 0.708 0.945 0.618 CB 1.530 56 residues pruned to eliminate duplicates Z: 44 52.757 2.156 0.908 0.762 0.930 0.674 CB 1.667 44 residues pruned to eliminate duplicates Z: 41 57.242 2.211 0.870 0.815 1.000 0.725 CB 1.665 41 residues pruned to eliminate duplicates Z: 52 57.143 2.205 0.981 0.710 0.961 0.784 CB 1.576 52 residues pruned to eliminate duplicates Z: 84 63.804 2.173 0.880 0.691 0.940 0.699 CB 1.532 84 residues pruned to eliminate duplicates Z: 32 46.894 2.159 0.944 0.784 0.968 0.839 CB 1.616 32 residues pruned to eliminate duplicates Z: 32 43.729 2.122 0.965 0.730 0.968 0.806 CA 1.582 32 residues pruned to eliminate duplicates Z: 53 56.371 2.213 0.940 0.715 0.942 0.692 CB 1.591 53 residues pruned to eliminate duplicates Z: 41 58.924 2.221 0.948 0.796 0.975 0.775 CB 1.703 41 residues pruned to eliminate duplicates Z: 54 51.034 2.190 0.779 0.684 0.962 0.660 CB 1.578 54 residues pruned to eliminate duplicates Z: 42 52.686 2.199 0.890 0.781 0.951 0.659 CB 1.625 42 residues pruned to eliminate duplicates Z: 52 54.886 2.207 0.869 0.719 0.961 0.627 CB 1.590 52 residues pruned to eliminate duplicates Z: 53 60.221 2.212 0.938 0.746 0.981 0.731 CB 1.594 53 residues pruned to eliminate duplicates Z: 42 55.359 2.228 0.920 0.779 0.951 0.659 CB 1.661 42 residues pruned to eliminate duplicates Z: 41 57.534 2.200 1.038 0.782 0.950 0.725 CA 1.666 41 residues pruned to eliminate duplicates Z: 55 53.994 2.182 0.898 0.682 0.963 0.556 CB 1.559 55 residues pruned to eliminate duplicates Z: 52 58.972 2.229 0.922 0.737 0.980 0.647 CB 1.590 52 residues pruned to eliminate duplicates Z: 41 57.229 2.210 0.927 0.800 0.975 0.675 CB 1.677 41 residues pruned to eliminate duplicates Z: 44 56.603 2.189 1.019 0.765 0.953 0.605 CB 1.619 44 residues pruned to eliminate duplicates Z: 53 53.585 2.209 0.852 0.704 0.942 0.577 CB 1.601 53 residues pruned to eliminate duplicates Z: 53 54.095 2.191 0.848 0.737 0.942 0.577 CB 1.590 53 residues pruned to eliminate duplicates Z: 52 54.199 2.225 0.854 0.701 0.941 0.706 CB 1.628 52 residues pruned to eliminate duplicates Z: 42 60.805 2.237 1.104 0.791 0.951 0.659 CB 1.643 42 residues pruned to eliminate duplicates Z: 44 58.699 2.166 1.074 0.761 0.977 0.535 CB 1.618 44 residues pruned to eliminate duplicates Z: 32 52.497 2.159 1.114 0.770 1.000 0.742 CB 1.628 32 residues pruned to eliminate duplicates Z: 40 64.114 2.239 1.087 0.823 0.974 0.692 CB 1.704 40 residues pruned to eliminate duplicates Z: 42 59.970 2.199 1.129 0.792 0.951 0.707 CB 1.627 42 residues pruned to eliminate duplicates Z: 53 56.949 2.209 0.872 0.728 0.981 0.731 CB 1.585 53 residues pruned to eliminate duplicates Z: 42 56.689 2.212 0.944 0.802 0.976 0.659 CB 1.621 42 residues pruned to eliminate duplicates Z: 40 62.218 2.247 0.947 0.822 1.000 0.744 CA 1.723 40 residues pruned to eliminate duplicates Z: 53 55.822 2.195 0.855 0.717 0.981 0.692 CB 1.593 53 residues pruned to eliminate duplicates Z: 54 54.602 2.177 0.849 0.705 0.981 0.698 CB 1.576 54 residues pruned to eliminate duplicates Z: 25 21.211 2.078 0.694 0.539 0.875 0.500 CB 1.353 25 residues pruned to eliminate duplicates Z: 53 57.723 2.216 0.949 0.708 0.962 0.692 CB 1.595 53 residues pruned to eliminate duplicates Z: 12 21.949 2.108 0.896 0.697 0.909 0.545 CB 1.522 12 residues pruned to eliminate duplicates Z: 49 52.548 2.227 0.792 0.694 0.979 0.750 CB 1.625 49 residues pruned to eliminate duplicates Z: 37 37.808 2.074 1.089 0.623 0.861 0.611 CB 1.504 37 residues pruned to eliminate duplicates Z: 24 21.643 2.153 0.792 0.528 0.870 0.565 CB 1.308 24 residues pruned to eliminate duplicates Z: 25 23.532 2.141 0.803 0.543 0.875 0.583 CB 1.363 25 residues pruned to eliminate duplicates Z: 53 57.229 2.225 0.940 0.721 0.942 0.635 CB 1.597 53 residues pruned to eliminate duplicates Z: 107 71.201 2.175 0.924 0.651 0.934 0.642 CB 1.537 107 residues pruned to eliminate duplicates Z: 13 14.423 2.150 0.629 0.431 0.917 0.583 CB 1.394 13 residues pruned to eliminate duplicates Z: 13 12.793 2.065 0.509 0.479 0.917 0.750 CB 1.321 13 residues pruned to eliminate duplicates Z: 15 8.545 1.893 0.531 0.506 0.857 0.500 CB 0.913 15 residues pruned to eliminate duplicates Z: 14 15.573 2.115 0.470 0.535 0.923 0.538 CB 1.453 14 residues pruned to eliminate duplicates Z: 13 17.767 2.109 0.750 0.547 0.917 0.833 CB 1.448 13 residues pruned to eliminate duplicates Z: 14 16.270 2.057 0.867 0.503 0.846 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 29 34.903 2.194 1.096 0.506 0.929 0.643 CB 1.534 29 residues pruned to eliminate duplicates Z: 78 61.788 2.149 0.994 0.631 0.922 0.701 CB 1.575 78 residues pruned to eliminate duplicates Z: 84 69.961 2.184 0.924 0.718 0.964 0.723 CB 1.557 84 residues pruned to eliminate duplicates Z: 29 47.990 2.210 1.078 0.691 1.000 0.857 CB 1.658 29 residues pruned to eliminate duplicates Z: 56 43.432 2.136 0.805 0.554 0.945 0.709 CB 1.524 56 residues pruned to eliminate duplicates Z: 48 41.775 2.161 0.781 0.660 0.936 0.702 CB 1.458 48 residues pruned to eliminate duplicates Z: 69 44.833 2.138 0.817 0.567 0.897 0.618 CB 1.462 69 residues pruned to eliminate duplicates Z: 56 38.114 2.129 0.708 0.565 0.909 0.618 CB 1.459 56 residues pruned to eliminate duplicates Z: 34 36.944 2.109 0.949 0.621 0.909 0.697 CB 1.535 34 residues pruned to eliminate duplicates Z: 55 46.726 2.179 0.898 0.580 0.926 0.556 CB 1.538 55 residues pruned to eliminate duplicates Z: 27 53.376 2.278 1.241 0.738 0.962 0.808 CB 1.722 27 residues pruned to eliminate duplicates Z: 30 43.831 2.211 1.110 0.663 0.931 0.793 CB 1.610 30 residues pruned to eliminate duplicates Z: 28 47.298 2.233 1.140 0.739 0.963 0.778 CB 1.597 28 residues pruned to eliminate duplicates Z: 53 45.852 2.183 0.871 0.612 0.904 0.692 CB 1.549 53 residues pruned to eliminate duplicates Z: 45 43.244 2.132 0.914 0.621 0.932 0.636 CB 1.530 45 residues pruned to eliminate duplicates Z: 26 52.806 2.289 1.226 0.764 0.960 0.880 CB 1.708 26 residues pruned to eliminate duplicates Z: 68 46.785 2.120 0.874 0.564 0.925 0.612 CB 1.462 68 residues pruned to eliminate duplicates Z: 27 46.868 2.245 1.082 0.719 0.962 0.885 CB 1.678 27 residues pruned to eliminate duplicates Z: 27 49.688 2.246 1.161 0.746 0.962 0.846 CB 1.676 27 residues pruned to eliminate duplicates Z: 27 47.372 2.248 1.081 0.720 0.962 0.808 CB 1.693 27 residues pruned to eliminate duplicates Z: 28 46.223 2.223 1.204 0.710 0.926 0.667 CB 1.620 28 residues pruned to eliminate duplicates Z: 27 50.973 2.244 1.275 0.739 0.962 0.654 CB 1.644 27 residues pruned to eliminate duplicates Z: 26 56.225 2.309 1.317 0.769 0.960 0.760 CB 1.726 26 residues pruned to eliminate duplicates Z: 27 47.211 2.225 1.143 0.727 0.962 0.654 CB 1.646 27 residues pruned to eliminate duplicates Z: 27 48.910 2.255 1.204 0.725 0.962 0.692 CB 1.639 27 residues pruned to eliminate duplicates Z: 28 46.608 2.218 1.209 0.713 0.926 0.593 CB 1.630 28 residues pruned to eliminate duplicates Z: 33 41.219 2.116 1.092 0.629 0.938 0.656 CB 1.554 33 residues pruned to eliminate duplicates Z: 27 48.984 2.239 1.278 0.723 0.923 0.538 CB 1.668 27 residues pruned to eliminate duplicates Z: 26 49.803 2.254 1.349 0.700 0.960 0.720 CB 1.632 26 residues pruned to eliminate duplicates Z: 75 49.139 2.093 0.928 0.582 0.932 0.635 CB 1.402 75 residues pruned to eliminate duplicates Z: 73 57.269 2.158 1.012 0.571 0.944 0.625 CB 1.536 73 residues pruned to eliminate duplicates Z: 53 48.123 2.193 0.909 0.591 0.962 0.615 CB 1.520 53 residues pruned to eliminate duplicates Z: 32 22.725 1.980 0.789 0.487 0.935 0.613 CB 1.247 32 residues pruned to eliminate duplicates Z: 56 43.093 2.145 0.897 0.537 0.909 0.564 CB 1.515 56 residues pruned to eliminate duplicates Z: 54 48.475 2.150 0.950 0.597 0.962 0.509 CB 1.504 54 residues pruned to eliminate duplicates Z: 72 54.182 2.167 0.869 0.584 0.944 0.606 CB 1.551 72 residues pruned to eliminate duplicates Z: 53 47.159 2.178 0.866 0.613 0.942 0.635 CB 1.534 53 residues pruned to eliminate duplicates Z: 54 46.524 2.179 0.890 0.576 0.943 0.585 CB 1.529 54 residues pruned to eliminate duplicates Z: 21 13.579 1.889 0.340 0.508 0.900 0.500 CB 1.321 21 residues pruned to eliminate duplicates Z: 41 35.563 2.149 0.982 0.543 0.875 0.600 CB 1.446 41 residues pruned to eliminate duplicates Z: 55 46.287 2.171 0.923 0.542 0.944 0.500 CB 1.533 55 residues pruned to eliminate duplicates Z: 54 40.439 2.132 0.845 0.544 0.906 0.547 CB 1.494 54 residues pruned to eliminate duplicates Z: 67 47.436 2.129 0.787 0.609 0.970 0.727 CB 1.427 84 residues pruned to eliminate duplicates Z: 29 25.513 2.090 0.763 0.513 0.929 0.643 CB 1.391 29 residues pruned to eliminate duplicates Z: 91 64.279 2.179 0.920 0.649 0.933 0.722 CB 1.510 91 residues pruned to eliminate duplicates Z: 66 41.931 2.070 0.969 0.554 0.908 0.523 CB 1.333 66 residues pruned to eliminate duplicates Z: 30 21.468 1.956 0.598 0.552 0.966 0.586 CB 1.256 30 residues pruned to eliminate duplicates Z: 54 51.557 2.184 0.931 0.627 0.962 0.717 CB 1.549 54 residues pruned to eliminate duplicates Z: 28 25.101 2.045 0.818 0.512 0.926 0.704 CB 1.386 28 residues pruned to eliminate duplicates Z: 30 25.293 1.988 0.761 0.553 0.966 0.690 CB 1.321 30 residues pruned to eliminate duplicates Z: 54 49.852 2.177 0.993 0.616 0.943 0.660 CB 1.499 54 residues pruned to eliminate duplicates Z: 54 46.262 2.159 1.079 0.562 0.925 0.604 CB 1.442 54 residues pruned to eliminate duplicates Z: 97 51.441 2.048 0.882 0.608 0.906 0.646 CB 1.357 127 residues pruned to eliminate duplicates Z: 57 51.303 2.152 0.984 0.636 0.946 0.732 CB 1.493 57 residues pruned to eliminate duplicates Z: 69 53.019 2.140 0.884 0.592 0.971 0.647 CB 1.504 69 residues pruned to eliminate duplicates Z: 53 49.747 2.188 0.904 0.629 0.942 0.712 CB 1.557 53 residues pruned to eliminate duplicates Z: 73 43.012 2.076 0.780 0.602 0.903 0.583 CB 1.379 73 residues pruned to eliminate duplicates Z: 67 43.314 2.108 0.763 0.558 0.939 0.667 CB 1.444 67 residues pruned to eliminate duplicates Z: 26 30.311 2.181 0.854 0.490 0.920 0.640 CB 1.645 26 residues pruned to eliminate duplicates Z: 42 32.324 2.095 0.787 0.543 0.951 0.659 CB 1.359 42 residues pruned to eliminate duplicates Z: 41 38.741 2.158 0.887 0.622 0.925 0.775 CB 1.449 41 residues pruned to eliminate duplicates Z: 15 21.707 2.314 0.770 0.546 0.929 0.786 CB 1.458 15 residues pruned to eliminate duplicates Z: 42 37.017 2.119 0.799 0.610 0.951 0.732 CB 1.437 42 residues pruned to eliminate duplicates Z: 41 36.738 2.143 0.787 0.607 0.950 0.725 CB 1.443 41 residues pruned to eliminate duplicates Z: 31 31.096 2.217 0.927 0.498 0.900 0.633 CB 1.479 31 residues pruned to eliminate duplicates Z: 42 46.261 2.171 0.990 0.629 0.951 0.756 CB 1.556 42 residues pruned to eliminate duplicates Z: 17 11.847 2.058 0.294 0.423 0.875 0.312 CB 1.377 24 residues pruned to eliminate duplicates Z: 41 46.216 2.195 0.961 0.647 0.950 0.700 CB 1.558 41 residues pruned to eliminate duplicates Z: 26 20.743 2.118 0.728 0.519 0.880 0.520 CB 1.264 26 residues pruned to eliminate duplicates Z: 31 24.344 2.165 0.767 0.423 0.867 0.633 CB 1.453 31 residues pruned to eliminate duplicates Z: 16 5.815 1.842 0.262 0.217 0.800 0.200 CB 1.126 26 residues pruned to eliminate duplicates Z: 26 33.622 2.087 0.939 0.740 0.880 0.840 CA 1.523 26 residues pruned to eliminate duplicates Z: 26 36.935 2.082 0.936 0.766 0.960 0.880 CA 1.508 26 residues pruned to eliminate duplicates Z: 43 40.453 2.130 0.968 0.618 0.929 0.714 CB 1.435 43 residues pruned to eliminate duplicates Z: 27 38.922 2.095 0.994 0.752 0.962 0.846 CB 1.518 27 residues pruned to eliminate duplicates Z: 25 38.398 2.131 0.841 0.795 1.000 0.917 CA 1.542 25 residues pruned to eliminate duplicates Z: 42 43.076 2.164 0.967 0.639 0.951 0.780 CB 1.459 42 residues pruned to eliminate duplicates Z: 41 41.308 2.164 0.974 0.659 0.925 0.725 CB 1.427 41 residues pruned to eliminate duplicates Z: 28 30.541 1.961 0.877 0.660 0.963 0.667 CB 1.430 28 residues pruned to eliminate duplicates Z: 23 33.591 2.152 0.922 0.601 1.000 0.682 CA 1.572 23 residues pruned to eliminate duplicates Z: 29 39.290 2.006 1.115 0.718 1.000 0.679 CB 1.437 29 residues pruned to eliminate duplicates Z: 40 43.802 2.163 0.908 0.640 0.949 0.718 CB 1.571 40 residues pruned to eliminate duplicates Z: 26 40.303 2.117 1.053 0.755 0.960 0.880 CB 1.539 26 residues pruned to eliminate duplicates Z: 41 42.499 2.166 0.891 0.621 0.975 0.650 CB 1.501 41 residues pruned to eliminate duplicates Z: 26 36.914 2.107 0.806 0.755 1.000 0.840 CB 1.546 26 residues pruned to eliminate duplicates Z: 26 38.454 2.110 0.905 0.731 1.000 0.840 CB 1.554 26 residues pruned to eliminate duplicates Z: 26 40.468 2.104 1.049 0.768 0.960 0.880 CB 1.543 26 residues pruned to eliminate duplicates Z: 26 38.711 2.102 0.958 0.722 1.000 0.800 CB 1.541 26 residues pruned to eliminate duplicates Z: 28 34.421 2.050 1.028 0.708 0.963 0.704 CB 1.370 28 residues pruned to eliminate duplicates Z: 41 41.122 2.140 0.959 0.607 0.925 0.575 CB 1.514 41 residues pruned to eliminate duplicates Z: 48 39.542 2.089 0.876 0.616 0.915 0.596 CB 1.442 48 residues pruned to eliminate duplicates Z: 26 37.254 2.093 1.037 0.744 0.960 0.520 CB 1.464 26 residues pruned to eliminate duplicates Z: 54 36.614 2.059 0.869 0.567 0.868 0.547 CB 1.411 54 residues pruned to eliminate duplicates Z: 15 29.439 1.914 1.131 0.918 1.000 0.500 CB 1.361 15 residues pruned to eliminate duplicates Z: 16 26.191 1.860 1.091 0.928 1.000 0.467 CB 1.218 16 residues pruned to eliminate duplicates Z: 15 30.108 1.928 1.050 0.930 1.000 0.286 CB 1.425 15 residues pruned to eliminate duplicates Z: 16 23.990 1.996 1.032 0.540 0.933 0.667 CB 1.573 16 residues pruned to eliminate duplicates 6 1.637 1.893 0.377 0.365 0.600 0.600 CB 0.542 ? Z: 7 4.999 1.627 0.933 0.364 0.833 0.333 CB 0.901 7 residues pruned to eliminate duplicates Z: 14 19.550 2.128 0.877 0.561 0.846 0.692 CB 1.512 14 residues pruned to eliminate duplicates Z: 12 26.623 2.239 1.087 0.688 0.909 0.818 CB 1.591 13 residues pruned to eliminate duplicates Z: 6 6.404 1.501 0.716 0.488 1.000 0.600 C 1.125 6 residues pruned to eliminate duplicates Z: 27 37.746 2.070 0.990 0.766 0.962 0.808 CB 1.476 34 residues pruned to eliminate duplicates Z: 19 19.384 1.796 0.652 0.812 0.889 0.556 CB 1.320 19 residues pruned to eliminate duplicates Z: 31 30.531 1.973 0.785 0.672 0.967 0.667 CB 1.397 30 residues pruned to eliminate duplicates Z: 14 27.148 1.922 0.943 0.942 1.000 0.769 CB 1.399 15 residues pruned to eliminate duplicates Z: 14 27.438 1.936 0.946 0.948 1.000 0.615 CB 1.395 14 residues pruned to eliminate duplicates Z: 16 20.828 1.923 0.664 0.815 0.933 0.333 CB 1.370 16 residues pruned to eliminate duplicates Z: 28 34.813 2.024 0.912 0.777 0.963 0.667 CB 1.408 28 residues pruned to eliminate duplicates Z: 32 29.268 1.950 0.770 0.684 0.903 0.613 CB 1.425 32 residues pruned to eliminate duplicates Z: 27 37.326 2.084 0.842 0.792 1.000 0.654 CB 1.476 27 residues pruned to eliminate duplicates Z: 31 31.916 1.970 0.840 0.704 0.967 0.733 CB 1.381 31 residues pruned to eliminate duplicates Z: 27 40.268 2.084 1.028 0.791 1.000 0.808 CB 1.447 27 residues pruned to eliminate duplicates Z: 15 25.622 1.853 0.915 0.914 1.000 0.571 CB 1.365 14 residues pruned to eliminate duplicates Z: 15 30.582 1.941 1.072 0.949 1.000 0.857 CB 1.402 16 residues pruned to eliminate duplicates Z: 15 26.509 1.899 0.915 0.935 1.000 0.571 CB 1.357 15 residues pruned to eliminate duplicates Z: 16 17.253 1.781 1.038 0.661 0.867 0.400 CB 1.220 16 residues pruned to eliminate duplicates 366 residues left after pruning, divided into chains as follows: A: 12 B: 63 C: 39 D: 14 E: 12 F: 199 G: 27 CC for partial structure against native data = 34.44 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.447, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2367 peaks > 0.5 sigma used to seed fragment search Space for about 538 unique residues taking solvent into account 559 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 54 53.888 2.180 0.889 0.698 0.962 0.698 CB 1.559 B: 43 46.933 2.154 0.898 0.739 0.952 0.714 CB 1.502 C: 45 41.808 2.190 0.763 0.705 0.886 0.636 CB 1.529 45 residues pruned to eliminate duplicates D: 33 31.553 2.085 0.613 0.691 0.969 0.719 CB 1.438 E: 30 44.539 2.226 0.924 0.764 1.000 0.759 CB 1.527 30 residues pruned to eliminate duplicates F: 27 45.990 2.175 0.835 0.901 1.000 0.808 CB 1.613 27 residues pruned to eliminate duplicates G: 55 50.699 2.167 0.867 0.692 0.926 0.704 CB 1.544 44 residues pruned to eliminate duplicates H: 10 9.210 2.028 0.808 0.354 0.778 0.556 CB 1.261 10 residues pruned to eliminate duplicates I: 28 37.843 2.176 0.875 0.857 0.889 0.630 CB 1.479 28 residues pruned to eliminate duplicates J: 17 46.638 2.269 1.055 0.926 1.000 0.750 CB 1.753 K: 29 35.677 2.019 0.754 0.741 1.000 0.786 CB 1.534 L: 29 42.500 2.198 0.869 0.715 0.964 0.786 CB 1.668 M: 41 46.823 2.195 0.882 0.667 0.975 0.775 CB 1.575 17 residues pruned to eliminate duplicates N: 56 48.729 2.151 0.999 0.610 0.945 0.655 CB 1.456 55 residues pruned to eliminate duplicates O: 50 34.932 2.047 0.704 0.623 0.918 0.776 CB 1.387 P: 41 35.750 2.143 0.761 0.630 0.925 0.700 CB 1.434 51 residues pruned to eliminate duplicates Q: 77 43.708 2.048 0.839 0.633 0.895 0.618 CB 1.313 64 residues pruned to eliminate duplicates R: 31 46.939 2.224 1.008 0.783 1.000 0.867 CB 1.496 31 residues pruned to eliminate duplicates S: 18 40.372 2.242 0.897 0.930 1.000 0.941 CB 1.610 18 residues pruned to eliminate duplicates T: 26 52.623 2.215 1.035 0.912 1.000 0.400 CB 1.653 26 residues pruned to eliminate duplicates U: 15 36.892 2.185 1.132 0.795 1.000 0.786 CB 1.634 15 residues pruned to eliminate duplicates V: 15 21.793 1.930 0.579 0.907 1.000 0.857 CB 1.359 17 residues pruned to eliminate duplicates W: 83 65.735 2.139 1.036 0.675 0.939 0.695 CB 1.511 83 residues pruned to eliminate duplicates X: 11 14.168 2.093 0.389 0.737 0.800 0.600 CB 1.558 11 residues pruned to eliminate duplicates Y: 15 42.196 2.340 0.846 0.930 1.000 0.786 CB 1.825 15 residues pruned to eliminate duplicates Z: 14 19.478 2.075 0.782 0.537 0.923 0.538 CB 1.526 13 residues pruned to eliminate duplicates Z: 12 16.432 2.072 0.334 0.793 0.909 0.545 CB 1.525 14 residues pruned to eliminate duplicates Z: 14 29.750 2.168 0.990 0.674 1.000 0.692 CB 1.629 14 residues pruned to eliminate duplicates Z: 27 40.936 2.220 1.028 0.695 0.962 0.615 CB 1.552 27 residues pruned to eliminate duplicates Z: 16 48.087 2.277 1.214 0.939 1.000 0.667 CB 1.711 16 residues pruned to eliminate duplicates Z: 10 27.679 2.161 1.236 0.746 1.000 0.778 CB 1.532 Z: 59 40.774 2.111 0.683 0.564 0.948 0.586 CB 1.494 59 residues pruned to eliminate duplicates Z: 16 24.192 1.876 0.820 0.876 1.000 0.800 CB 1.330 15 residues pruned to eliminate duplicates Z: 60 39.699 2.136 0.792 0.554 0.932 0.661 CB 1.374 36 residues pruned to eliminate duplicates Z: 25 43.825 2.182 1.008 0.896 0.958 0.417 CB 1.527 25 residues pruned to eliminate duplicates Z: 30 43.853 2.178 0.978 0.719 1.000 0.793 CB 1.551 30 residues pruned to eliminate duplicates Z: 37 36.737 1.967 0.901 0.820 0.972 0.722 CB 1.276 9 residues pruned to eliminate duplicates Z: 24 26.389 2.088 0.499 0.865 0.870 0.696 CB 1.481 24 residues pruned to eliminate duplicates Z: 10 14.773 2.120 0.325 0.803 0.889 0.889 CB 1.514 10 residues pruned to eliminate duplicates Z: 19 38.842 2.160 0.890 0.890 0.944 0.889 CB 1.708 19 residues pruned to eliminate duplicates Z: 29 42.190 2.180 0.916 0.704 0.964 0.893 CB 1.645 29 residues pruned to eliminate duplicates Z: 27 37.425 2.122 0.771 0.785 1.000 0.846 CB 1.520 28 residues pruned to eliminate duplicates Z: 28 34.341 2.062 0.811 0.750 0.963 0.852 CB 1.470 28 residues pruned to eliminate duplicates Z: 13 24.903 2.116 1.082 0.602 0.917 0.750 CB 1.616 13 residues pruned to eliminate duplicates Z: 18 44.267 2.195 0.992 0.926 1.000 0.882 CB 1.723 18 residues pruned to eliminate duplicates Z: 47 48.395 2.172 0.944 0.652 0.957 0.739 CB 1.534 47 residues pruned to eliminate duplicates Z: 26 48.448 2.237 0.933 0.885 0.960 0.640 CB 1.686 26 residues pruned to eliminate duplicates Z: 18 39.156 2.210 1.056 0.914 1.000 0.529 CB 1.478 18 residues pruned to eliminate duplicates Z: 9 2.505 1.354 0.509 0.275 0.625 0.375 CB 0.895 9 residues pruned to eliminate duplicates Z: 26 41.744 2.254 0.659 0.915 1.000 0.680 CB 1.579 26 residues pruned to eliminate duplicates Z: 83 67.292 2.195 0.918 0.700 0.963 0.732 CB 1.526 82 residues pruned to eliminate duplicates Z: 41 36.140 2.059 0.890 0.599 0.925 0.700 CB 1.445 41 residues pruned to eliminate duplicates Z: 30 27.427 2.069 0.849 0.558 0.966 0.586 CB 1.303 30 residues pruned to eliminate duplicates Z: 15 13.631 1.839 0.838 0.503 0.786 0.500 CB 1.368 15 residues pruned to eliminate duplicates Z: 17 46.547 2.254 1.083 0.935 1.000 0.688 CB 1.726 17 residues pruned to eliminate duplicates Z: 31 43.717 2.225 0.898 0.775 0.967 0.800 CB 1.534 31 residues pruned to eliminate duplicates Z: 15 22.616 1.896 0.686 0.901 1.000 0.786 CB 1.349 15 residues pruned to eliminate duplicates Z: 27 50.876 2.189 1.098 0.900 1.000 0.538 CB 1.552 27 residues pruned to eliminate duplicates Z: 18 28.802 1.932 1.093 0.893 0.941 0.529 CB 1.317 18 residues pruned to eliminate duplicates Z: 43 36.873 2.132 0.814 0.602 0.952 0.690 CB 1.402 43 residues pruned to eliminate duplicates Z: 13 21.591 2.178 0.707 0.624 0.917 0.750 CA 1.627 13 residues pruned to eliminate duplicates Z: 10 23.698 2.061 1.030 0.758 1.000 0.667 CB 1.501 Z: 21 25.119 2.100 0.710 0.634 0.950 0.650 CB 1.452 21 residues pruned to eliminate duplicates Z: 28 42.202 2.114 0.817 0.906 1.000 0.630 CB 1.504 28 residues pruned to eliminate duplicates Z: 19 20.115 2.028 0.784 0.820 0.944 0.667 CB 1.051 19 residues pruned to eliminate duplicates Z: 56 51.214 2.168 0.876 0.714 0.945 0.618 CB 1.479 56 residues pruned to eliminate duplicates Z: 51 41.759 2.081 0.775 0.689 0.960 0.700 CB 1.401 51 residues pruned to eliminate duplicates Z: 47 57.421 2.179 1.050 0.749 0.978 0.761 CB 1.551 48 residues pruned to eliminate duplicates Z: 28 37.119 2.133 0.732 0.883 1.000 0.593 CB 1.398 28 residues pruned to eliminate duplicates Z: 15 16.088 2.025 0.837 0.488 0.929 0.786 CB 1.260 15 residues pruned to eliminate duplicates Z: 12 10.673 1.804 0.404 0.521 0.818 0.545 CB 1.521 12 residues pruned to eliminate duplicates Z: 28 48.938 2.142 1.050 0.898 0.963 0.407 CB 1.593 28 residues pruned to eliminate duplicates Z: 14 12.534 1.819 0.796 0.448 0.769 0.538 CB 1.458 14 residues pruned to eliminate duplicates Z: 25 12.697 1.853 0.416 0.479 0.875 0.625 CB 1.153 25 residues pruned to eliminate duplicates Z: 29 38.063 2.122 0.685 0.871 1.000 0.714 CB 1.467 29 residues pruned to eliminate duplicates Z: 83 68.099 2.201 0.948 0.698 0.939 0.634 CB 1.559 83 residues pruned to eliminate duplicates Z: 17 42.845 2.237 1.158 0.924 1.000 0.688 CB 1.558 17 residues pruned to eliminate duplicates Z: 14 12.905 1.907 0.808 0.459 0.846 0.692 CB 1.279 9 residues pruned to eliminate duplicates Z: 39 35.325 2.069 0.602 0.765 0.974 0.579 CB 1.404 39 residues pruned to eliminate duplicates Z: 28 34.091 2.172 0.671 0.850 0.926 0.704 CB 1.446 28 residues pruned to eliminate duplicates Z: 11 20.545 2.030 0.669 0.816 0.900 0.600 CB 1.619 11 residues pruned to eliminate duplicates Z: 26 52.408 2.238 1.002 0.888 1.000 0.680 CB 1.686 26 residues pruned to eliminate duplicates Z: 26 51.805 2.236 1.054 0.908 0.960 0.640 CB 1.669 26 residues pruned to eliminate duplicates Z: 28 38.553 2.132 0.643 0.891 0.963 0.778 CB 1.582 28 residues pruned to eliminate duplicates Z: 41 29.012 2.087 0.693 0.524 0.900 0.550 CB 1.408 41 residues pruned to eliminate duplicates Z: 17 28.991 2.132 0.958 0.931 1.000 0.938 CB 1.213 17 residues pruned to eliminate duplicates Z: 17 33.590 2.150 0.879 0.940 1.000 0.625 CB 1.444 17 residues pruned to eliminate duplicates Z: 26 31.035 2.070 0.701 0.716 0.960 0.720 CB 1.510 26 residues pruned to eliminate duplicates Z: 25 39.269 2.107 0.836 0.808 1.000 0.833 CB 1.583 26 residues pruned to eliminate duplicates Z: 44 37.432 2.065 0.850 0.608 0.953 0.698 CB 1.414 43 residues pruned to eliminate duplicates Z: 10 23.271 2.193 0.679 0.876 0.889 0.444 CB 1.723 10 residues pruned to eliminate duplicates Z: 11 21.395 2.080 1.165 0.725 0.900 0.700 CB 1.362 11 residues pruned to eliminate duplicates Z: 19 12.015 1.803 0.681 0.403 0.778 0.556 CA 1.330 19 residues pruned to eliminate duplicates Z: 18 25.096 2.067 0.690 0.901 1.000 0.706 CB 1.244 18 residues pruned to eliminate duplicates Z: 53 49.409 2.183 0.763 0.712 0.942 0.692 CB 1.559 53 residues pruned to eliminate duplicates Z: 13 22.120 2.207 0.663 0.644 0.917 0.833 CA 1.660 13 residues pruned to eliminate duplicates Z: 63 37.615 2.072 0.698 0.583 0.935 0.597 CB 1.341 63 residues pruned to eliminate duplicates Z: 15 20.969 1.882 0.616 0.903 1.000 0.857 CB 1.314 15 residues pruned to eliminate duplicates Z: 11 16.349 2.018 0.689 0.777 0.800 0.500 CB 1.484 11 residues pruned to eliminate duplicates Z: 38 38.490 2.135 0.666 0.804 0.946 0.649 CB 1.442 38 residues pruned to eliminate duplicates Z: 11 21.747 2.034 0.962 0.897 0.900 0.800 CB 1.371 11 residues pruned to eliminate duplicates Z: 18 38.125 2.238 0.828 0.920 1.000 0.882 CB 1.592 18 residues pruned to eliminate duplicates Z: 10 11.207 2.143 0.153 0.837 0.778 0.667 CB 1.454 10 residues pruned to eliminate duplicates Z: 49 38.539 2.049 0.782 0.571 0.958 0.646 CB 1.484 49 residues pruned to eliminate duplicates Z: 19 33.648 2.196 0.691 0.925 1.000 0.778 CB 1.499 19 residues pruned to eliminate duplicates Z: 25 29.967 2.021 0.851 0.882 0.958 0.542 CB 1.234 25 residues pruned to eliminate duplicates Z: 11 14.926 2.052 0.382 0.820 0.900 0.700 CB 1.401 11 residues pruned to eliminate duplicates Z: 9 8.218 2.205 0.403 0.845 0.500 0.375 CB 1.397 9 residues pruned to eliminate duplicates Z: 15 32.034 2.149 1.060 0.767 1.000 0.714 CB 1.526 15 residues pruned to eliminate duplicates Z: 7 16.150 2.242 0.354 0.895 1.000 0.333 CA 1.558 7 residues pruned to eliminate duplicates Z: 13 26.580 2.270 0.893 0.636 0.917 0.750 CA 1.714 13 residues pruned to eliminate duplicates Z: 27 43.853 2.139 0.931 0.930 0.923 0.500 CB 1.578 27 residues pruned to eliminate duplicates Z: 13 15.575 1.925 0.311 0.916 0.917 0.750 CB 1.373 13 residues pruned to eliminate duplicates Z: 18 24.709 2.039 0.632 0.915 1.000 0.529 CB 1.273 18 residues pruned to eliminate duplicates Z: 11 27.086 2.077 0.954 0.857 0.900 0.900 CA 1.728 11 residues pruned to eliminate duplicates Z: 13 16.464 1.992 0.894 0.497 0.833 0.500 CA 1.516 13 residues pruned to eliminate duplicates Z: 25 26.810 2.027 0.465 0.861 1.000 0.750 CB 1.355 25 residues pruned to eliminate duplicates Z: 19 19.999 2.013 0.312 0.866 0.944 0.611 CB 1.384 19 residues pruned to eliminate duplicates Z: 15 23.760 1.947 0.592 0.941 1.000 0.857 CB 1.421 15 residues pruned to eliminate duplicates Z: 11 21.360 2.012 0.829 0.796 0.900 0.700 CB 1.572 11 residues pruned to eliminate duplicates Z: 17 27.118 1.982 0.748 0.920 1.000 0.875 CB 1.379 17 residues pruned to eliminate duplicates Z: 35 49.319 2.161 0.990 0.772 0.971 0.765 CB 1.593 35 residues pruned to eliminate duplicates Z: 24 26.512 2.065 0.531 0.864 0.957 0.609 CB 1.340 24 residues pruned to eliminate duplicates Z: 26 48.939 2.214 0.909 0.908 1.000 0.680 CB 1.645 26 residues pruned to eliminate duplicates Z: 27 49.475 2.150 1.113 0.886 1.000 0.615 CB 1.541 27 residues pruned to eliminate duplicates Z: 32 44.169 2.174 0.972 0.749 1.000 0.839 CB 1.481 32 residues pruned to eliminate duplicates Z: 26 26.891 1.873 0.644 0.906 0.960 0.760 CB 1.294 26 residues pruned to eliminate duplicates Z: 25 24.501 2.039 0.466 0.834 0.958 0.750 CB 1.308 25 residues pruned to eliminate duplicates Z: 17 42.934 2.246 1.231 0.920 0.938 0.688 CB 1.609 17 residues pruned to eliminate duplicates Z: 16 11.747 1.908 0.679 0.448 0.867 0.667 CB 1.152 16 residues pruned to eliminate duplicates Z: 28 35.876 2.035 0.912 0.740 1.000 0.815 CB 1.431 28 residues pruned to eliminate duplicates Z: 41 36.679 2.097 0.820 0.624 0.900 0.700 CB 1.502 41 residues pruned to eliminate duplicates Z: 28 34.810 2.114 0.648 0.918 0.963 0.593 CB 1.408 28 residues pruned to eliminate duplicates Z: 27 41.415 2.114 0.940 0.858 0.923 0.615 CB 1.580 27 residues pruned to eliminate duplicates Z: 36 39.326 2.108 0.885 0.652 0.971 0.686 CB 1.495 36 residues pruned to eliminate duplicates Z: 26 49.585 2.202 1.024 0.912 0.960 0.520 CB 1.642 26 residues pruned to eliminate duplicates Z: 16 41.186 2.250 1.021 0.928 1.000 0.867 CB 1.638 16 residues pruned to eliminate duplicates Z: 28 48.268 2.137 0.971 0.889 1.000 0.778 CB 1.588 28 residues pruned to eliminate duplicates Z: 77 48.475 2.051 0.750 0.670 0.934 0.724 CB 1.417 115 residues pruned to eliminate duplicates Z: 15 20.451 1.929 0.395 0.944 1.000 0.929 CB 1.407 15 residues pruned to eliminate duplicates Z: 25 28.396 2.036 0.524 0.888 1.000 0.667 CB 1.346 25 residues pruned to eliminate duplicates Z: 26 24.342 2.011 0.535 0.842 0.960 0.520 CB 1.224 26 residues pruned to eliminate duplicates Z: 27 42.402 2.150 0.802 0.885 1.000 0.769 CB 1.550 27 residues pruned to eliminate duplicates Z: 32 27.267 1.918 0.607 0.742 0.935 0.806 CB 1.368 Z: 10 14.962 1.985 0.617 0.699 0.889 0.667 CB 1.457 10 residues pruned to eliminate duplicates Z: 12 10.856 1.979 0.194 0.743 0.818 0.727 CB 1.361 12 residues pruned to eliminate duplicates Z: 13 38.312 2.243 1.099 0.834 1.000 0.917 CA 1.762 13 residues pruned to eliminate duplicates Z: 17 27.061 1.967 0.753 0.921 1.000 0.812 CB 1.380 20 residues pruned to eliminate duplicates Z: 8 10.393 2.030 0.367 0.615 1.000 0.714 CB 1.270 8 residues pruned to eliminate duplicates Z: 14 13.247 1.913 0.533 0.376 0.846 0.462 CB 1.690 14 residues pruned to eliminate duplicates Z: 15 11.105 1.886 0.632 0.500 0.929 0.429 CB 1.038 Z: 9 21.590 2.233 0.505 0.906 1.000 0.875 CB 1.616 9 residues pruned to eliminate duplicates Z: 11 14.183 2.100 0.281 0.719 1.000 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 16 4.847 1.672 0.222 0.227 0.733 0.267 CB 1.149 Z: 26 29.823 2.036 0.741 0.882 1.000 0.640 CB 1.217 26 residues pruned to eliminate duplicates Z: 30 36.273 2.014 0.910 0.800 1.000 0.690 CB 1.348 29 residues pruned to eliminate duplicates Z: 27 47.227 2.171 1.064 0.922 0.923 0.769 CB 1.576 27 residues pruned to eliminate duplicates Z: 28 30.164 2.056 0.674 0.823 0.926 0.815 CB 1.377 28 residues pruned to eliminate duplicates Z: 23 29.988 2.079 0.730 0.867 0.955 0.591 CB 1.362 23 residues pruned to eliminate duplicates Z: 28 38.710 2.095 0.745 0.910 1.000 0.630 CB 1.445 28 residues pruned to eliminate duplicates Z: 26 42.382 2.200 0.905 0.876 0.920 0.520 CB 1.598 26 residues pruned to eliminate duplicates Z: 19 27.742 2.077 0.697 0.812 0.889 0.722 CA 1.590 19 residues pruned to eliminate duplicates Z: 45 46.435 2.182 0.794 0.681 0.955 0.705 CB 1.586 45 residues pruned to eliminate duplicates Z: 14 30.869 2.131 0.986 0.684 1.000 0.846 CA 1.709 14 residues pruned to eliminate duplicates Z: 47 44.940 2.100 0.856 0.621 0.935 0.674 CB 1.622 43 residues pruned to eliminate duplicates Z: 26 20.939 1.879 0.457 0.862 0.920 0.760 CB 1.222 17 residues pruned to eliminate duplicates Z: 28 30.928 2.140 0.591 0.830 0.889 0.519 CB 1.479 28 residues pruned to eliminate duplicates Z: 16 21.593 1.834 0.805 0.873 1.000 0.800 CB 1.228 16 residues pruned to eliminate duplicates Z: 30 33.457 2.037 0.713 0.867 0.931 0.448 CB 1.399 30 residues pruned to eliminate duplicates Z: 11 16.538 1.911 0.341 0.906 1.000 0.900 CB 1.452 11 residues pruned to eliminate duplicates Z: 16 20.382 1.820 0.731 0.917 1.000 0.667 CB 1.180 16 residues pruned to eliminate duplicates Z: 14 15.464 1.819 1.038 0.470 0.923 0.769 CB 1.292 14 residues pruned to eliminate duplicates Z: 52 55.764 2.211 1.028 0.682 0.922 0.627 CB 1.599 52 residues pruned to eliminate duplicates Z: 27 34.530 2.093 0.644 0.780 1.000 0.846 CB 1.537 27 residues pruned to eliminate duplicates Z: 15 24.341 1.933 0.652 0.938 1.000 0.929 CB 1.416 15 residues pruned to eliminate duplicates Z: 8 7.146 1.749 0.388 0.466 0.857 0.571 N 1.343 Z: 67 45.055 2.129 0.855 0.606 0.924 0.576 CB 1.375 67 residues pruned to eliminate duplicates Z: 11 12.089 2.036 0.311 0.736 0.900 0.600 CB 1.288 11 residues pruned to eliminate duplicates Z: 21 14.116 1.919 0.516 0.462 0.850 0.600 CB 1.327 36 residues pruned to eliminate duplicates Z: 26 26.556 1.987 0.637 0.833 0.960 0.520 CB 1.276 26 residues pruned to eliminate duplicates Z: 26 28.803 1.997 0.658 0.887 0.960 0.560 CB 1.307 26 residues pruned to eliminate duplicates Z: 12 18.690 1.950 1.213 0.630 0.818 0.636 CB 1.412 11 residues pruned to eliminate duplicates Z: 11 13.354 1.727 0.584 0.825 0.900 0.700 CA 1.294 11 residues pruned to eliminate duplicates Z: 17 33.870 2.186 0.884 0.906 0.938 0.562 CB 1.559 17 residues pruned to eliminate duplicates Z: 28 34.872 2.136 0.729 0.867 0.926 0.333 CB 1.435 28 residues pruned to eliminate duplicates Z: 14 29.234 2.173 1.133 0.722 0.923 0.769 CB 1.551 14 residues pruned to eliminate duplicates Z: 14 28.353 2.180 0.826 0.727 1.000 0.846 CB 1.611 14 residues pruned to eliminate duplicates Z: 16 37.210 2.209 0.935 0.886 1.000 0.667 CB 1.622 16 residues pruned to eliminate duplicates Z: 8 13.802 2.011 0.598 0.869 0.857 0.429 CB 1.384 8 residues pruned to eliminate duplicates Z: 92 60.545 2.152 0.903 0.629 0.956 0.703 CB 1.436 92 residues pruned to eliminate duplicates Z: 83 71.422 2.213 1.003 0.702 0.951 0.695 CB 1.556 83 residues pruned to eliminate duplicates Z: 13 17.826 1.944 0.736 0.592 1.000 0.667 CB 1.396 14 residues pruned to eliminate duplicates Z: 13 25.244 2.132 0.911 0.635 1.000 0.833 CB 1.576 13 residues pruned to eliminate duplicates Z: 27 38.357 2.121 0.757 0.863 1.000 0.538 CB 1.482 27 residues pruned to eliminate duplicates Z: 38 32.382 2.063 0.633 0.760 0.946 0.622 CB 1.325 38 residues pruned to eliminate duplicates Z: 26 24.030 2.032 0.474 0.830 0.960 0.800 CB 1.256 26 residues pruned to eliminate duplicates Z: 14 22.694 1.950 0.551 0.938 1.000 0.923 CB 1.447 14 residues pruned to eliminate duplicates Z: 26 29.461 2.009 0.658 0.872 1.000 0.720 CB 1.289 26 residues pruned to eliminate duplicates Z: 11 19.024 2.060 0.393 0.788 1.000 0.700 CB 1.628 11 residues pruned to eliminate duplicates Z: 9 2.483 1.531 -0.247 0.420 1.000 0.625 CB 0.828 Z: 27 30.510 2.177 0.699 0.863 0.808 0.500 CB 1.468 27 residues pruned to eliminate duplicates Z: 29 35.018 2.071 0.816 0.856 0.929 0.786 CB 1.398 29 residues pruned to eliminate duplicates Z: 29 47.806 2.217 0.990 0.722 1.000 0.714 CB 1.675 29 residues pruned to eliminate duplicates Z: 31 25.446 1.945 0.743 0.550 0.900 0.567 CB 1.451 22 residues pruned to eliminate duplicates Z: 28 32.120 2.138 0.458 0.850 1.000 0.704 CB 1.469 28 residues pruned to eliminate duplicates Z: 17 22.236 1.925 0.646 0.906 0.938 0.938 CB 1.331 17 residues pruned to eliminate duplicates Z: 19 30.909 2.043 1.222 0.907 1.000 0.500 CB 1.141 19 residues pruned to eliminate duplicates Z: 17 21.207 2.111 0.536 0.928 1.000 0.875 CB 1.145 17 residues pruned to eliminate duplicates Z: 12 12.119 1.935 0.597 0.484 0.909 0.727 CA 1.321 12 residues pruned to eliminate duplicates Z: 26 41.268 2.133 1.018 0.892 0.880 0.680 CB 1.566 26 residues pruned to eliminate duplicates Z: 15 22.893 1.936 0.668 0.946 1.000 0.643 CB 1.310 15 residues pruned to eliminate duplicates Z: 26 39.716 2.087 1.037 0.760 1.000 0.800 CB 1.482 26 residues pruned to eliminate duplicates Z: 53 40.147 2.068 0.737 0.728 0.923 0.769 CB 1.368 53 residues pruned to eliminate duplicates Z: 11 23.348 2.045 0.807 0.896 1.000 0.900 CB 1.431 11 residues pruned to eliminate duplicates Z: 26 23.466 2.006 0.487 0.868 0.960 0.680 CB 1.199 26 residues pruned to eliminate duplicates Z: 17 24.445 1.955 0.859 0.897 0.938 0.562 CB 1.285 17 residues pruned to eliminate duplicates Z: 66 47.531 2.133 0.858 0.616 0.954 0.677 CB 1.397 66 residues pruned to eliminate duplicates Z: 11 15.613 2.014 0.544 0.730 0.900 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 15 25.833 2.082 0.821 0.700 1.000 0.714 CB 1.518 15 residues pruned to eliminate duplicates Z: 47 46.046 2.142 0.970 0.676 0.957 0.739 CB 1.431 47 residues pruned to eliminate duplicates 7 1.787 1.644 0.611 0.445 0.500 0.500 CB 0.583 ? Z: 6 4.313 1.774 0.203 0.715 1.000 0.600 N 0.744 Z: 30 46.034 2.224 1.092 0.764 0.966 0.724 CB 1.505 30 residues pruned to eliminate duplicates Z: 15 21.412 2.274 0.657 0.536 0.929 0.786 CB 1.579 15 residues pruned to eliminate duplicates Z: 24 15.531 1.896 0.525 0.452 0.870 0.522 CB 1.354 24 residues pruned to eliminate duplicates Z: 8 12.675 2.059 1.295 0.784 0.857 0.857 CB 0.921 Z: 7 4.062 1.708 0.470 0.248 0.667 0.500 O 1.325 7 residues pruned to eliminate duplicates Z: 26 44.209 2.207 0.750 0.891 1.000 0.600 CB 1.646 26 residues pruned to eliminate duplicates Z: 43 40.212 2.138 0.776 0.637 0.976 0.595 CB 1.472 43 residues pruned to eliminate duplicates Z: 31 43.006 2.185 0.855 0.763 1.000 0.867 CB 1.534 31 residues pruned to eliminate duplicates Z: 16 23.613 1.845 0.837 0.902 0.933 0.867 CB 1.375 16 residues pruned to eliminate duplicates Z: 14 16.205 1.806 0.477 0.863 1.000 0.846 CB 1.236 14 residues pruned to eliminate duplicates Z: 10 16.198 1.849 0.611 0.857 1.000 0.778 CB 1.335 10 residues pruned to eliminate duplicates Z: 26 23.397 1.922 0.516 0.870 0.920 0.680 CB 1.274 26 residues pruned to eliminate duplicates Z: 11 12.387 2.065 0.415 0.714 0.800 0.400 CB 1.380 11 residues pruned to eliminate duplicates Z: 8 23.350 2.206 0.795 0.904 1.000 1.000 CB 1.588 8 residues pruned to eliminate duplicates Z: 19 39.338 2.175 0.967 0.896 0.944 0.556 CB 1.645 19 residues pruned to eliminate duplicates Z: 15 24.904 1.913 0.794 0.926 1.000 0.786 CB 1.360 15 residues pruned to eliminate duplicates Z: 14 9.871 1.556 0.764 0.719 0.846 0.615 CB 0.967 14 residues pruned to eliminate duplicates Z: 66 53.309 2.098 1.029 0.609 0.923 0.615 CB 1.517 57 residues pruned to eliminate duplicates Z: 28 31.685 2.158 0.703 0.827 0.889 0.667 CB 1.407 28 residues pruned to eliminate duplicates Z: 38 32.169 2.094 0.666 0.792 0.892 0.595 CB 1.315 38 residues pruned to eliminate duplicates Z: 47 52.832 2.194 1.031 0.678 0.978 0.717 CB 1.516 47 residues pruned to eliminate duplicates Z: 14 21.056 1.944 0.495 0.913 1.000 0.923 CB 1.423 14 residues pruned to eliminate duplicates Z: 14 15.502 2.002 0.607 0.645 0.846 0.615 CB 1.379 14 residues pruned to eliminate duplicates Z: 81 66.918 2.204 0.924 0.696 0.963 0.750 CB 1.533 81 residues pruned to eliminate duplicates Z: 15 20.666 2.005 0.842 0.651 0.857 0.786 CB 1.515 15 residues pruned to eliminate duplicates Z: 6 5.645 1.350 0.559 0.817 1.000 1.000 N 0.910 6 residues pruned to eliminate duplicates Z: 12 11.675 1.912 0.338 0.655 0.909 0.455 CB 1.310 12 residues pruned to eliminate duplicates Z: 15 24.840 1.924 0.733 0.939 1.000 0.786 CB 1.383 15 residues pruned to eliminate duplicates Z: 13 19.669 2.151 0.872 0.581 1.000 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 28 30.948 2.136 0.664 0.850 0.889 0.444 CB 1.396 28 residues pruned to eliminate duplicates Z: 17 37.495 2.232 0.884 0.917 1.000 0.812 CB 1.573 17 residues pruned to eliminate duplicates Z: 30 32.310 1.999 0.723 0.783 1.000 0.862 CB 1.357 30 residues pruned to eliminate duplicates Z: 16 24.418 2.055 0.590 0.890 1.000 0.867 CB 1.387 16 residues pruned to eliminate duplicates Z: 14 27.561 1.934 0.960 0.945 1.000 0.923 CB 1.396 14 residues pruned to eliminate duplicates Z: 8 4.388 1.516 0.820 0.310 0.714 0.286 CB 1.040 Z: 37 35.199 2.130 0.550 0.795 0.972 0.722 CB 1.412 37 residues pruned to eliminate duplicates Z: 27 40.614 2.168 0.735 0.901 0.962 0.692 CB 1.572 27 residues pruned to eliminate duplicates Z: 7 11.492 2.016 0.875 0.833 0.833 0.167 CB 1.118 7 residues pruned to eliminate duplicates Z: 31 32.626 1.955 0.797 0.774 1.000 0.767 CB 1.331 31 residues pruned to eliminate duplicates Z: 10 12.126 1.820 0.384 0.852 0.889 0.778 CB 1.336 10 residues pruned to eliminate duplicates Z: 6 2.281 1.497 0.332 0.511 0.800 0.800 N 0.632 Z: 19 27.938 2.106 0.604 0.880 1.000 0.944 CB 1.413 19 residues pruned to eliminate duplicates Z: 26 23.486 2.014 0.480 0.854 0.960 0.800 CB 1.212 26 residues pruned to eliminate duplicates Z: 9 12.181 2.201 0.793 0.366 0.875 0.625 CA 1.439 9 residues pruned to eliminate duplicates Z: 22 19.648 2.047 0.750 0.590 0.857 0.667 CB 1.281 22 residues pruned to eliminate duplicates Z: 6 5.991 1.756 0.604 0.434 0.800 0.800 CB 1.273 Z: 11 10.286 2.015 0.228 0.726 0.900 0.700 CB 1.192 11 residues pruned to eliminate duplicates Z: 25 21.568 1.967 0.624 0.833 0.958 0.500 CB 1.079 25 residues pruned to eliminate duplicates Z: 56 52.471 2.180 0.840 0.698 0.964 0.673 CB 1.529 56 residues pruned to eliminate duplicates Z: 15 24.163 1.922 0.668 0.928 1.000 0.786 CB 1.411 15 residues pruned to eliminate duplicates Z: 15 23.222 1.891 0.627 0.921 1.000 0.786 CB 1.420 15 residues pruned to eliminate duplicates Z: 25 15.317 1.796 0.645 0.466 0.917 0.625 CB 1.195 21 residues pruned to eliminate duplicates Z: 16 24.108 1.840 0.911 0.932 1.000 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 18 38.392 2.161 0.750 0.931 1.000 0.882 CB 1.720 18 residues pruned to eliminate duplicates Z: 13 13.624 2.136 0.581 0.538 0.917 0.583 CB 1.223 13 residues pruned to eliminate duplicates Z: 7 5.098 1.312 0.460 0.864 0.833 0.667 O 0.955 Z: 33 21.877 1.982 0.828 0.539 0.844 0.625 CB 1.218 33 residues pruned to eliminate duplicates Z: 27 41.382 2.121 0.794 0.902 1.000 0.769 CB 1.521 27 residues pruned to eliminate duplicates Z: 38 32.573 2.110 0.489 0.745 1.000 0.649 CB 1.369 38 residues pruned to eliminate duplicates Z: 11 11.259 1.820 0.866 0.554 1.000 0.600 N 0.995 Z: 13 31.230 2.243 0.954 0.845 0.917 0.833 CB 1.668 13 residues pruned to eliminate duplicates Z: 53 47.774 2.099 0.951 0.690 0.923 0.615 CB 1.472 53 residues pruned to eliminate duplicates Z: 15 21.223 2.045 0.423 0.932 1.000 0.929 CB 1.361 15 residues pruned to eliminate duplicates Z: 7 5.186 1.871 -0.114 0.783 0.833 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 11 4.223 1.624 -0.211 0.601 0.900 0.700 N 1.052 Z: 54 54.523 2.209 0.927 0.699 0.962 0.717 CB 1.526 54 residues pruned to eliminate duplicates Z: 27 23.948 1.968 0.510 0.822 0.962 0.654 CB 1.244 27 residues pruned to eliminate duplicates Z: 26 32.258 2.014 0.892 0.908 0.960 0.640 CB 1.253 26 residues pruned to eliminate duplicates Z: 15 25.478 1.900 0.847 0.934 1.000 1.000 CB 1.353 15 residues pruned to eliminate duplicates Z: 57 45.322 2.070 0.849 0.602 0.946 0.679 CB 1.516 57 residues pruned to eliminate duplicates Z: 12 13.762 1.874 0.504 0.591 0.909 0.818 CB 1.484 12 residues pruned to eliminate duplicates Z: 7 2.448 1.749 0.107 0.247 0.667 0.333 CB 1.036 7 residues pruned to eliminate duplicates Z: 15 26.675 1.927 0.817 0.938 1.000 0.643 CB 1.416 15 residues pruned to eliminate duplicates Z: 15 12.399 1.850 0.480 0.471 1.000 0.714 CB 1.247 15 residues pruned to eliminate duplicates Z: 17 35.417 2.106 0.874 0.942 1.000 0.938 CA 1.556 17 residues pruned to eliminate duplicates Z: 18 30.040 2.037 1.007 0.834 0.941 0.647 CB 1.420 18 residues pruned to eliminate duplicates Z: 25 24.520 1.912 0.573 0.887 0.958 0.583 CB 1.252 25 residues pruned to eliminate duplicates Z: 27 28.144 1.951 0.716 0.707 0.923 0.769 CB 1.479 27 residues pruned to eliminate duplicates Z: 26 46.354 2.177 0.955 0.909 1.000 0.640 CB 1.545 26 residues pruned to eliminate duplicates Z: 10 10.908 1.878 0.435 0.783 1.000 0.778 CB 1.052 10 residues pruned to eliminate duplicates Z: 8 17.820 2.179 0.752 0.834 1.000 0.429 CB 1.322 8 residues pruned to eliminate duplicates Z: 13 10.343 1.690 0.748 0.598 0.750 0.667 N 1.227 6 residues pruned to eliminate duplicates Z: 20 12.206 1.957 0.304 0.515 0.895 0.684 CB 1.207 20 residues pruned to eliminate duplicates Z: 16 25.882 1.963 0.817 0.912 1.000 0.667 CB 1.327 16 residues pruned to eliminate duplicates Z: 6 5.195 1.357 0.562 0.718 1.000 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 25 30.261 2.028 0.840 0.891 0.958 0.792 CB 1.241 25 residues pruned to eliminate duplicates Z: 28 36.340 2.144 0.769 0.890 0.926 0.444 CB 1.433 28 residues pruned to eliminate duplicates Z: 30 44.383 2.235 0.893 0.826 0.966 0.897 CB 1.522 30 residues pruned to eliminate duplicates Z: 13 8.171 1.627 0.796 0.493 0.750 0.667 CB 1.084 Z: 12 19.907 1.998 0.445 0.815 1.000 0.818 CB 1.581 12 residues pruned to eliminate duplicates Z: 12 8.307 1.856 0.529 0.457 0.818 0.636 CB 1.127 Z: 12 15.921 1.953 0.600 0.805 1.000 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 24 21.733 2.066 0.270 0.820 0.957 0.783 CB 1.368 24 residues pruned to eliminate duplicates Z: 12 17.615 2.142 0.692 0.555 1.000 0.727 CB 1.390 12 residues pruned to eliminate duplicates Z: 14 20.608 1.853 0.560 0.923 1.000 0.846 CB 1.389 14 residues pruned to eliminate duplicates Z: 40 36.237 1.932 0.830 0.794 0.974 0.846 CB 1.302 41 residues pruned to eliminate duplicates Z: 17 33.954 2.110 1.061 0.938 1.000 0.625 CB 1.357 17 residues pruned to eliminate duplicates Z: 12 3.497 1.505 0.683 0.283 0.455 0.273 CA 1.170 Z: 50 41.139 2.111 0.648 0.704 0.959 0.571 CB 1.463 50 residues pruned to eliminate duplicates Z: 28 32.073 2.028 0.801 0.792 0.963 0.889 CB 1.359 28 residues pruned to eliminate duplicates Z: 32 36.421 1.991 0.822 0.808 1.000 0.806 CB 1.379 32 residues pruned to eliminate duplicates Z: 54 39.540 2.106 0.824 0.605 0.925 0.698 CB 1.384 54 residues pruned to eliminate duplicates Z: 30 42.865 2.235 0.954 0.696 0.931 0.759 CB 1.636 30 residues pruned to eliminate duplicates Z: 25 28.429 1.937 0.900 0.895 0.917 0.583 CB 1.233 25 residues pruned to eliminate duplicates Z: 17 17.365 1.768 0.352 0.933 1.000 0.938 CB 1.267 17 residues pruned to eliminate duplicates Z: 17 8.570 1.781 0.072 0.481 0.938 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 27 36.720 2.104 0.755 0.770 1.000 0.769 CB 1.535 27 residues pruned to eliminate duplicates Z: 27 46.196 2.176 0.936 0.848 1.000 0.731 CB 1.595 27 residues pruned to eliminate duplicates Z: 25 26.906 2.049 0.799 0.869 0.917 0.667 CB 1.187 25 residues pruned to eliminate duplicates Z: 7 4.765 1.315 0.453 0.755 0.833 0.667 CB 0.974 Z: 26 24.056 1.922 0.704 0.689 0.960 0.800 CB 1.287 26 residues pruned to eliminate duplicates Z: 7 3.663 1.615 -0.113 0.648 0.833 0.667 CB 1.091 Z: 10 14.703 1.803 0.438 0.792 1.000 0.667 CB 1.463 10 residues pruned to eliminate duplicates Z: 7 7.631 1.525 0.452 0.833 1.000 0.667 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 5.169 1.809 -0.063 0.869 1.000 1.000 CB 0.997 5 residues pruned to eliminate duplicates Z: 12 11.458 2.002 0.695 0.408 0.909 0.636 CA 1.233 12 residues pruned to eliminate duplicates Z: 39 32.482 2.105 0.659 0.673 0.947 0.737 CB 1.357 39 residues pruned to eliminate duplicates Z: 16 7.837 1.810 0.383 0.279 0.800 0.400 CB 1.297 12 residues pruned to eliminate duplicates Z: 6 4.191 1.559 0.153 0.721 1.000 0.600 CB 0.854 Z: 10 6.806 1.696 0.134 0.611 0.889 0.556 CB 1.194 9 residues pruned to eliminate duplicates Z: 26 21.033 1.954 0.677 0.846 0.840 0.400 CB 1.135 26 residues pruned to eliminate duplicates Z: 15 7.074 1.612 0.316 0.400 0.786 0.643 CB 1.260 15 residues pruned to eliminate duplicates Z: 40 31.796 2.077 0.529 0.757 0.949 0.744 CB 1.344 40 residues pruned to eliminate duplicates Z: 39 31.534 2.110 0.508 0.759 0.974 0.658 CB 1.312 39 residues pruned to eliminate duplicates Z: 12 12.151 1.921 0.716 0.430 0.909 0.455 CB 1.314 12 residues pruned to eliminate duplicates Z: 15 12.178 1.850 0.467 0.446 1.000 0.571 CB 1.267 15 residues pruned to eliminate duplicates Z: 26 26.581 2.013 0.613 0.861 0.960 0.680 CB 1.253 26 residues pruned to eliminate duplicates Z: 13 10.315 1.776 0.661 0.634 0.917 0.667 N 0.971 Z: 19 21.192 1.977 0.691 0.802 0.889 0.500 CB 1.290 19 residues pruned to eliminate duplicates Z: 11 6.041 1.796 0.044 0.359 0.900 0.500 CB 1.318 Z: 32 42.809 2.183 1.014 0.682 0.968 0.710 CB 1.529 32 residues pruned to eliminate duplicates Z: 13 8.045 1.657 0.539 0.451 1.000 0.250 CB 0.957 22 residues pruned to eliminate duplicates Z: 10 7.906 1.878 0.272 0.683 0.667 0.333 CB 1.399 10 residues pruned to eliminate duplicates Z: 17 36.682 2.153 1.019 0.894 0.938 0.875 CB 1.614 17 residues pruned to eliminate duplicates Z: 7 2.077 1.749 -0.288 0.678 0.833 0.667 CB 0.694 Z: 28 37.225 2.163 0.792 0.848 0.963 0.630 CB 1.425 28 residues pruned to eliminate duplicates Z: 7 4.198 1.607 -0.116 0.681 1.000 0.833 N 1.022 7 residues pruned to eliminate duplicates Z: 7 13.611 2.109 0.613 0.724 1.000 0.667 N 1.334 Z: 8 4.852 1.732 -0.046 0.437 1.000 0.429 CB 1.185 Z: 17 19.184 1.839 0.757 0.922 0.812 0.500 CB 1.285 17 residues pruned to eliminate duplicates Z: 13 4.449 1.698 -0.175 0.557 0.833 0.667 CB 1.041 13 residues pruned to eliminate duplicates Z: 107 74.836 2.166 0.929 0.660 0.962 0.679 CB 1.558 107 residues pruned to eliminate duplicates Z: 13 22.670 2.097 1.011 0.712 0.917 0.750 CB 1.397 13 residues pruned to eliminate duplicates Z: 11 16.990 1.700 0.625 0.877 1.000 0.800 CA 1.412 11 residues pruned to eliminate duplicates Z: 12 11.206 1.756 0.473 0.799 0.909 0.727 CB 1.107 12 residues pruned to eliminate duplicates Z: 17 22.879 1.908 0.770 0.930 0.938 0.750 CB 1.263 17 residues pruned to eliminate duplicates Z: 11 10.671 1.785 0.454 0.722 0.800 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 14 24.749 1.925 0.853 0.923 1.000 0.769 CB 1.352 14 residues pruned to eliminate duplicates Z: 9 7.348 1.793 0.024 0.567 1.000 0.625 O 1.326 6 residues pruned to eliminate duplicates Z: 11 3.877 1.607 0.548 0.255 0.600 0.500 CB 1.088 11 residues pruned to eliminate duplicates Z: 6 2.544 1.163 0.417 0.688 0.800 0.600 N 0.726 Z: 28 47.457 2.123 1.040 0.917 1.000 0.704 CB 1.488 28 residues pruned to eliminate duplicates Z: 28 40.070 2.046 1.047 0.869 0.926 0.667 CB 1.453 28 residues pruned to eliminate duplicates Z: 13 20.315 2.019 1.024 0.628 0.917 0.750 CB 1.388 14 residues pruned to eliminate duplicates Z: 6 4.481 1.770 -0.154 0.669 1.000 0.800 CB 1.145 6 residues pruned to eliminate duplicates Z: 7 8.618 1.477 0.792 0.841 1.000 0.833 CB 0.991 7 residues pruned to eliminate duplicates Z: 7 4.388 1.488 0.099 0.638 1.000 0.833 CB 0.963 Z: 7 6.002 1.756 0.099 0.783 0.833 0.667 C 1.187 7 residues pruned to eliminate duplicates Z: 30 18.078 1.838 0.549 0.549 0.897 0.552 CB 1.254 30 residues pruned to eliminate duplicates Z: 18 27.509 2.058 0.880 0.902 1.000 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 6 3.607 1.322 0.810 0.743 0.800 0.800 CA 0.678 Z: 13 12.850 1.895 0.250 0.741 0.917 0.667 CB 1.377 13 residues pruned to eliminate duplicates Z: 25 29.750 2.061 0.748 0.863 1.000 0.542 CB 1.237 25 residues pruned to eliminate duplicates Z: 16 13.460 1.924 0.693 0.591 0.733 0.333 CA 1.335 16 residues pruned to eliminate duplicates Z: 47 51.584 2.172 0.953 0.743 0.957 0.696 CB 1.507 47 residues pruned to eliminate duplicates Z: 29 35.927 2.143 0.657 0.771 1.000 0.821 CB 1.505 29 residues pruned to eliminate duplicates Z: 9 4.523 1.187 0.570 0.710 1.000 0.625 CB 0.709 Z: 12 14.030 1.922 0.768 0.475 0.818 0.545 CB 1.561 12 residues pruned to eliminate duplicates Z: 6 2.379 1.578 0.182 0.238 0.600 0.400 O 1.287 6 residues pruned to eliminate duplicates Z: 55 43.718 2.135 0.805 0.577 0.963 0.667 CB 1.489 55 residues pruned to eliminate duplicates Z: 28 47.129 2.188 1.102 0.776 1.000 0.889 CB 1.545 28 residues pruned to eliminate duplicates Z: 28 35.004 2.064 0.689 0.887 0.963 0.593 CB 1.446 28 residues pruned to eliminate duplicates 6 1.908 1.366 0.562 0.302 0.600 0.400 O 0.831 ? 6 1.985 1.729 -0.131 0.613 1.000 0.600 CB 0.531 ? Z: 8 3.857 1.740 -0.332 0.596 1.000 0.714 CB 1.145 7 residues pruned to eliminate duplicates Z: 9 5.324 1.783 -0.078 0.704 1.000 0.750 CB 0.951 9 residues pruned to eliminate duplicates Z: 16 22.047 1.875 0.770 0.887 0.933 0.800 CB 1.325 16 residues pruned to eliminate duplicates Z: 8 9.019 1.648 0.456 0.805 1.000 0.857 N 1.088 8 residues pruned to eliminate duplicates Z: 41 39.099 2.141 0.915 0.625 0.900 0.575 CB 1.490 41 residues pruned to eliminate duplicates Z: 25 25.517 1.993 0.613 0.887 0.917 0.750 CB 1.274 25 residues pruned to eliminate duplicates Z: 12 6.749 1.608 0.476 0.745 0.727 0.636 CB 0.947 12 residues pruned to eliminate duplicates Z: 8 9.563 1.954 0.503 0.857 0.714 0.429 CB 1.270 8 residues pruned to eliminate duplicates Z: 7 4.081 1.714 0.339 0.220 1.000 0.500 CB 1.008 7 residues pruned to eliminate duplicates Z: 53 39.369 2.079 0.810 0.606 0.942 0.635 CB 1.393 53 residues pruned to eliminate duplicates Z: 8 4.325 1.490 0.290 0.453 0.857 0.429 N 1.040 Z: 45 37.493 2.029 0.777 0.593 0.955 0.614 CB 1.502 45 residues pruned to eliminate duplicates Z: 16 19.484 1.798 1.003 0.882 0.933 0.533 CB 1.083 16 residues pruned to eliminate duplicates Z: 85 68.198 2.185 0.876 0.676 0.964 0.750 CB 1.600 85 residues pruned to eliminate duplicates Z: 83 59.512 2.162 0.821 0.693 0.927 0.646 CB 1.509 83 residues pruned to eliminate duplicates Z: 7 7.405 1.730 0.241 0.900 1.000 1.000 CB 1.006 7 residues pruned to eliminate duplicates Z: 15 22.673 2.233 0.478 0.899 0.929 0.857 CB 1.413 15 residues pruned to eliminate duplicates Z: 27 24.821 1.886 0.547 0.879 0.962 0.577 CB 1.258 27 residues pruned to eliminate duplicates Z: 13 14.027 1.816 0.800 0.454 0.917 0.583 CB 1.417 13 residues pruned to eliminate duplicates Z: 20 15.912 1.925 0.650 0.504 0.842 0.632 CB 1.360 20 residues pruned to eliminate duplicates Z: 39 33.424 2.083 0.692 0.617 0.947 0.658 CB 1.454 39 residues pruned to eliminate duplicates Z: 17 34.886 2.225 1.019 0.643 1.000 0.875 CB 1.698 17 residues pruned to eliminate duplicates Z: 15 14.845 1.862 0.711 0.572 0.929 0.786 CB 1.251 16 residues pruned to eliminate duplicates Z: 17 18.660 2.162 0.678 0.521 1.000 0.688 CB 1.259 17 residues pruned to eliminate duplicates Z: 11 20.601 1.896 0.886 0.833 1.000 1.000 CA 1.367 11 residues pruned to eliminate duplicates Z: 19 23.740 2.056 0.905 0.822 1.000 0.611 CB 1.081 19 residues pruned to eliminate duplicates Z: 15 24.152 1.894 0.811 0.903 1.000 0.714 CB 1.342 15 residues pruned to eliminate duplicates Z: 17 10.065 1.858 0.684 0.399 0.750 0.500 CB 1.192 17 residues pruned to eliminate duplicates Z: 17 24.473 1.855 0.680 0.915 1.000 0.875 CB 1.387 17 residues pruned to eliminate duplicates Z: 17 12.437 1.866 0.692 0.426 0.875 0.625 CB 1.215 17 residues pruned to eliminate duplicates Z: 33 37.568 2.152 0.833 0.668 0.969 0.625 CB 1.489 33 residues pruned to eliminate duplicates Z: 27 47.599 2.250 0.964 0.741 1.000 0.731 CB 1.702 27 residues pruned to eliminate duplicates Z: 26 40.825 2.088 1.083 0.708 1.000 0.720 CB 1.555 26 residues pruned to eliminate duplicates Z: 20 11.792 1.800 0.696 0.482 0.895 0.737 CB 1.008 20 residues pruned to eliminate duplicates Z: 16 12.253 1.899 0.527 0.537 0.800 0.533 CA 1.314 16 residues pruned to eliminate duplicates Z: 12 16.650 1.948 0.648 0.832 0.909 0.727 CB 1.291 12 residues pruned to eliminate duplicates Z: 26 13.973 1.736 0.571 0.463 0.960 0.680 CB 1.109 26 residues pruned to eliminate duplicates Z: 15 20.422 2.041 1.236 0.612 0.857 0.643 CB 1.254 15 residues pruned to eliminate duplicates Z: 10 12.756 2.059 0.183 0.756 0.889 0.889 CB 1.565 10 residues pruned to eliminate duplicates Z: 25 34.836 2.076 1.045 0.713 0.958 0.667 CB 1.441 25 residues pruned to eliminate duplicates Z: 10 5.659 1.842 0.371 0.723 0.889 0.556 CB 0.687 10 residues pruned to eliminate duplicates Z: 7 7.206 1.748 0.656 0.627 1.000 0.667 CB 0.902 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.661 1.750 0.984 0.353 1.000 0.600 N 1.157 6 residues pruned to eliminate duplicates Z: 54 44.691 2.123 0.936 0.668 0.849 0.642 CB 1.507 54 residues pruned to eliminate duplicates Z: 81 68.822 2.189 1.039 0.685 0.938 0.675 CB 1.551 81 residues pruned to eliminate duplicates Z: 57 49.986 2.149 0.879 0.659 0.946 0.643 CB 1.508 57 residues pruned to eliminate duplicates Z: 45 44.308 2.154 1.036 0.610 0.909 0.591 CB 1.510 45 residues pruned to eliminate duplicates Z: 60 48.855 2.137 0.935 0.591 0.915 0.644 CB 1.540 60 residues pruned to eliminate duplicates Z: 50 45.165 2.143 0.846 0.630 0.939 0.612 CB 1.538 50 residues pruned to eliminate duplicates Z: 28 51.741 2.292 1.085 0.739 0.963 0.778 CB 1.748 28 residues pruned to eliminate duplicates Z: 33 44.656 2.111 0.962 0.656 1.000 0.625 CB 1.649 33 residues pruned to eliminate duplicates Z: 31 46.142 2.206 0.887 0.692 1.000 0.700 CB 1.698 31 residues pruned to eliminate duplicates Z: 36 34.202 2.073 0.880 0.563 0.886 0.686 CB 1.576 36 residues pruned to eliminate duplicates Z: 27 55.204 2.307 1.129 0.759 1.000 0.731 CB 1.751 27 residues pruned to eliminate duplicates Z: 30 46.073 2.238 1.030 0.708 0.966 0.759 CB 1.614 30 residues pruned to eliminate duplicates Z: 28 49.225 2.288 1.013 0.734 0.963 0.667 CB 1.731 28 residues pruned to eliminate duplicates Z: 100 68.826 2.201 0.819 0.671 0.929 0.646 CB 1.587 100 residues pruned to eliminate duplicates Z: 31 44.725 2.170 0.973 0.690 1.000 0.767 CB 1.603 31 residues pruned to eliminate duplicates Z: 45 49.327 2.179 0.947 0.641 0.955 0.682 CB 1.609 45 residues pruned to eliminate duplicates Z: 53 53.418 2.214 0.843 0.724 0.923 0.673 CB 1.607 53 residues pruned to eliminate duplicates Z: 66 53.357 2.121 0.901 0.683 0.892 0.662 CB 1.555 66 residues pruned to eliminate duplicates Z: 64 51.730 2.197 0.828 0.652 0.905 0.667 CB 1.558 77 residues pruned to eliminate duplicates Z: 6 8.130 1.764 0.408 0.469 1.000 0.600 CB 1.511 6 residues pruned to eliminate duplicates Z: 30 45.752 2.260 0.966 0.795 0.966 0.793 CB 1.530 30 residues pruned to eliminate duplicates Z: 29 46.128 2.276 0.954 0.789 0.964 0.786 CB 1.577 29 residues pruned to eliminate duplicates Z: 31 41.262 2.172 0.988 0.728 0.933 0.767 CB 1.523 31 residues pruned to eliminate duplicates Z: 32 42.657 2.171 0.958 0.744 0.968 0.839 CB 1.497 32 residues pruned to eliminate duplicates Z: 31 46.590 2.223 1.008 0.773 1.000 0.800 CB 1.497 31 residues pruned to eliminate duplicates Z: 32 42.903 2.180 0.890 0.739 1.000 0.742 CB 1.509 32 residues pruned to eliminate duplicates Z: 30 46.188 2.277 0.948 0.791 0.966 0.724 CB 1.551 30 residues pruned to eliminate duplicates Z: 54 53.074 2.198 0.900 0.717 0.943 0.717 CB 1.521 54 residues pruned to eliminate duplicates Z: 40 55.067 2.267 0.928 0.795 1.000 0.641 CB 1.557 40 residues pruned to eliminate duplicates Z: 32 42.099 2.169 1.004 0.742 0.935 0.871 CB 1.497 32 residues pruned to eliminate duplicates Z: 44 47.606 2.173 0.902 0.734 0.930 0.674 CB 1.530 44 residues pruned to eliminate duplicates Z: 33 44.219 2.207 0.923 0.748 0.969 0.812 CB 1.524 33 residues pruned to eliminate duplicates Z: 54 51.076 2.186 0.841 0.697 0.943 0.642 CB 1.544 54 residues pruned to eliminate duplicates Z: 55 50.988 2.166 0.898 0.680 0.944 0.630 CB 1.514 55 residues pruned to eliminate duplicates Z: 56 54.252 2.147 0.775 0.740 0.982 0.727 CB 1.576 56 residues pruned to eliminate duplicates Z: 42 46.295 2.195 0.832 0.745 0.951 0.634 CB 1.519 42 residues pruned to eliminate duplicates Z: 32 41.845 2.180 0.908 0.730 0.968 0.806 CB 1.518 32 residues pruned to eliminate duplicates Z: 54 49.123 2.170 0.877 0.697 0.906 0.660 CB 1.528 54 residues pruned to eliminate duplicates Z: 41 44.638 2.205 0.852 0.759 0.875 0.625 CB 1.569 41 residues pruned to eliminate duplicates Z: 53 53.952 2.199 0.883 0.706 0.942 0.731 CB 1.589 53 residues pruned to eliminate duplicates Z: 57 49.675 2.139 0.902 0.655 0.929 0.750 CB 1.522 57 residues pruned to eliminate duplicates Z: 55 51.832 2.195 0.876 0.680 0.944 0.648 CB 1.537 55 residues pruned to eliminate duplicates Z: 53 54.287 2.188 0.941 0.699 0.942 0.577 CB 1.569 53 residues pruned to eliminate duplicates Z: 63 57.441 2.214 0.949 0.678 0.903 0.645 CB 1.589 60 residues pruned to eliminate duplicates Z: 21 31.661 2.269 0.651 0.879 0.950 0.550 CB 1.443 21 residues pruned to eliminate duplicates Z: 56 50.290 2.133 0.930 0.677 0.909 0.618 CB 1.540 56 residues pruned to eliminate duplicates Z: 27 24.112 2.097 0.606 0.564 0.885 0.423 CB 1.491 27 residues pruned to eliminate duplicates Z: 52 55.821 2.234 0.850 0.741 0.961 0.686 CB 1.586 54 residues pruned to eliminate duplicates Z: 27 42.991 2.210 0.720 0.908 1.000 0.500 CB 1.576 27 residues pruned to eliminate duplicates Z: 55 49.872 2.177 0.839 0.697 0.944 0.611 CB 1.500 55 residues pruned to eliminate duplicates Z: 86 68.033 2.192 0.952 0.662 0.941 0.600 CB 1.577 53 residues pruned to eliminate duplicates Z: 28 39.827 2.139 0.791 0.903 0.963 0.481 CB 1.480 28 residues pruned to eliminate duplicates Z: 54 44.981 2.100 0.811 0.749 0.887 0.623 CB 1.466 10 residues pruned to eliminate duplicates Z: 28 35.912 2.173 0.852 0.865 0.889 0.444 CB 1.416 28 residues pruned to eliminate duplicates Z: 97 67.320 2.168 0.886 0.666 0.948 0.604 CB 1.520 86 residues pruned to eliminate duplicates Z: 6 3.675 1.631 0.351 0.397 0.800 0.600 N 1.040 Z: 6 5.790 1.651 0.410 0.431 1.000 0.600 CA 1.195 Z: 6 7.806 1.738 0.850 0.401 1.000 0.600 CA 1.205 Z: 6 5.120 1.766 0.995 0.295 0.800 0.400 CA 1.022 Z: 17 42.750 2.273 0.910 0.904 1.000 0.875 CB 1.754 17 residues pruned to eliminate duplicates Z: 44 50.561 2.190 0.984 0.649 0.977 0.744 CB 1.581 44 residues pruned to eliminate duplicates Z: 27 54.768 2.306 1.095 0.770 1.000 0.769 CB 1.750 27 residues pruned to eliminate duplicates Z: 49 48.490 2.137 0.982 0.593 0.958 0.708 CB 1.578 67 residues pruned to eliminate duplicates Z: 18 44.802 2.263 1.193 0.898 1.000 0.882 CB 1.566 18 residues pruned to eliminate duplicates Z: 35 38.387 2.102 0.970 0.611 0.912 0.706 CB 1.569 35 residues pruned to eliminate duplicates Z: 33 43.887 2.151 1.115 0.635 0.938 0.688 CB 1.603 33 residues pruned to eliminate duplicates Z: 29 53.658 2.269 1.190 0.750 0.929 0.679 CB 1.758 29 residues pruned to eliminate duplicates Z: 54 47.863 2.165 0.907 0.639 0.925 0.585 CB 1.513 54 residues pruned to eliminate duplicates Z: 44 49.800 2.186 0.928 0.658 0.977 0.628 CB 1.593 44 residues pruned to eliminate duplicates Z: 57 48.274 2.090 0.829 0.608 0.946 0.625 CB 1.609 52 residues pruned to eliminate duplicates Z: 18 45.855 2.189 1.231 0.901 0.941 0.824 CB 1.727 18 residues pruned to eliminate duplicates Z: 45 51.937 2.176 1.047 0.659 0.955 0.682 CB 1.588 45 residues pruned to eliminate duplicates Z: 41 46.667 2.203 1.022 0.670 0.875 0.650 CB 1.619 41 residues pruned to eliminate duplicates Z: 46 50.204 2.153 1.012 0.645 0.978 0.622 CB 1.543 46 residues pruned to eliminate duplicates Z: 29 15.935 1.884 0.560 0.417 0.821 0.357 CB 1.361 29 residues pruned to eliminate duplicates Z: 24 16.768 1.917 0.673 0.448 0.913 0.609 CB 1.260 24 residues pruned to eliminate duplicates Z: 20 17.042 1.961 0.601 0.466 1.000 0.579 CB 1.290 20 residues pruned to eliminate duplicates Z: 48 44.917 2.152 0.883 0.637 0.957 0.660 CB 1.486 48 residues pruned to eliminate duplicates Z: 19 19.728 2.015 0.561 0.563 1.000 0.667 CB 1.391 19 residues pruned to eliminate duplicates Z: 59 44.723 2.122 0.781 0.654 0.931 0.655 CB 1.446 59 residues pruned to eliminate duplicates Z: 51 32.078 2.052 0.692 0.519 0.920 0.480 CB 1.393 51 residues pruned to eliminate duplicates Z: 18 18.023 2.004 0.544 0.481 1.000 0.588 CB 1.440 18 residues pruned to eliminate duplicates Z: 19 16.553 1.981 0.562 0.483 1.000 0.556 CB 1.283 19 residues pruned to eliminate duplicates Z: 22 19.418 1.846 0.860 0.519 0.857 0.571 CB 1.412 22 residues pruned to eliminate duplicates Z: 70 54.742 2.125 0.946 0.594 0.942 0.710 CB 1.546 69 residues pruned to eliminate duplicates Z: 6 3.892 1.420 0.411 0.312 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 35 27.656 1.927 0.852 0.471 0.941 0.647 CB 1.454 35 residues pruned to eliminate duplicates Z: 7 6.671 1.614 0.988 0.316 0.833 0.667 N 1.248 7 residues pruned to eliminate duplicates Z: 20 16.741 1.888 1.074 0.441 0.789 0.474 CB 1.320 6 residues pruned to eliminate duplicates Z: 6 4.927 1.777 0.750 0.396 0.800 0.400 CA 0.988 6 residues pruned to eliminate duplicates Z: 14 12.784 1.893 0.544 0.414 0.923 0.462 CB 1.438 14 residues pruned to eliminate duplicates Z: 14 17.375 1.935 0.720 0.570 0.923 0.692 CB 1.466 14 residues pruned to eliminate duplicates Z: 12 16.922 1.983 0.763 0.604 0.909 0.636 CB 1.454 12 residues pruned to eliminate duplicates Z: 15 14.443 1.842 0.749 0.509 0.929 0.500 CB 1.280 15 residues pruned to eliminate duplicates Z: 12 15.272 1.993 0.732 0.483 0.909 0.455 CB 1.493 12 residues pruned to eliminate duplicates Z: 16 14.670 1.843 0.650 0.526 0.933 0.533 CB 1.302 16 residues pruned to eliminate duplicates Z: 15 17.388 1.939 0.732 0.548 0.929 0.571 CB 1.423 15 residues pruned to eliminate duplicates Z: 11 14.551 1.990 0.746 0.424 0.900 0.600 CB 1.593 11 residues pruned to eliminate duplicates Z: 15 13.981 1.823 0.604 0.530 0.929 0.714 CB 1.335 15 residues pruned to eliminate duplicates Z: 15 13.147 1.840 0.539 0.489 0.929 0.643 CB 1.351 15 residues pruned to eliminate duplicates Z: 15 14.378 1.875 0.490 0.563 0.929 0.786 CB 1.393 15 residues pruned to eliminate duplicates Z: 14 15.592 1.928 0.632 0.541 1.000 0.769 CB 1.320 14 residues pruned to eliminate duplicates Z: 6 5.889 1.663 0.403 0.413 1.000 0.600 CA 1.236 6 residues pruned to eliminate duplicates Z: 14 12.560 1.971 0.564 0.430 0.846 0.538 CB 1.436 14 residues pruned to eliminate duplicates Z: 25 16.066 1.959 0.810 0.520 0.750 0.542 CB 1.209 25 residues pruned to eliminate duplicates Z: 24 20.570 1.998 0.699 0.537 0.913 0.565 CB 1.335 24 residues pruned to eliminate duplicates Z: 13 12.867 2.049 0.667 0.536 0.917 0.583 CB 1.146 13 residues pruned to eliminate duplicates Z: 13 16.667 2.054 0.641 0.634 1.000 0.667 CB 1.260 15 residues pruned to eliminate duplicates Z: 6 2.249 1.365 0.745 0.323 1.000 0.200 CA 0.513 6 residues pruned to eliminate duplicates Z: 13 15.176 2.059 0.604 0.555 0.917 0.583 CB 1.371 13 residues pruned to eliminate duplicates Z: 6 6.059 1.612 0.555 0.396 1.000 0.400 N 1.206 Z: 6 8.952 1.827 1.209 0.366 1.000 0.400 CA 1.146 5 residues pruned to eliminate duplicates Z: 6 8.401 1.809 1.052 0.439 0.800 0.600 CA 1.346 Z: 6 6.737 1.663 0.855 0.384 1.000 0.400 N 1.105 Z: 7 5.743 1.455 0.933 0.326 1.000 0.667 N 1.009 6 residues pruned to eliminate duplicates Z: 27 21.978 2.013 0.389 0.799 0.885 0.654 CB 1.342 4 residues pruned to eliminate duplicates Z: 28 22.010 2.020 0.356 0.782 0.963 0.667 CB 1.253 28 residues pruned to eliminate duplicates Z: 38 39.076 2.133 0.641 0.809 0.973 0.649 CB 1.441 43 residues pruned to eliminate duplicates Z: 25 25.434 2.034 0.596 0.834 0.958 0.583 CB 1.251 25 residues pruned to eliminate duplicates Z: 34 32.325 2.064 0.599 0.701 0.970 0.818 CB 1.464 34 residues pruned to eliminate duplicates Z: 40 34.776 2.093 0.673 0.770 0.923 0.718 CB 1.356 40 residues pruned to eliminate duplicates Z: 37 36.848 2.135 0.639 0.792 0.972 0.694 CB 1.397 37 residues pruned to eliminate duplicates Z: 51 42.841 2.100 0.738 0.720 0.960 0.660 CB 1.418 89 residues pruned to eliminate duplicates Z: 40 35.077 2.088 0.710 0.782 0.897 0.692 CB 1.367 Z: 27 25.501 1.991 0.517 0.847 0.962 0.731 CB 1.278 27 residues pruned to eliminate duplicates Z: 19 21.938 1.916 0.431 0.886 0.944 0.833 CB 1.441 19 residues pruned to eliminate duplicates Z: 38 36.801 2.133 0.739 0.771 0.946 0.649 CB 1.357 38 residues pruned to eliminate duplicates Z: 39 36.346 2.137 0.682 0.778 0.947 0.632 CB 1.355 39 residues pruned to eliminate duplicates Z: 38 39.784 2.137 0.777 0.787 0.973 0.703 CB 1.375 39 residues pruned to eliminate duplicates Z: 26 26.874 1.997 0.502 0.860 0.960 0.680 CB 1.373 26 residues pruned to eliminate duplicates Z: 38 35.630 2.141 0.714 0.784 0.946 0.730 CB 1.314 38 residues pruned to eliminate duplicates Z: 25 19.343 2.018 0.345 0.842 0.875 0.792 CB 1.240 25 residues pruned to eliminate duplicates Z: 39 37.111 2.119 0.684 0.780 0.947 0.658 CB 1.392 38 residues pruned to eliminate duplicates Z: 27 27.708 1.979 0.639 0.859 0.962 0.731 CB 1.282 27 residues pruned to eliminate duplicates Z: 39 35.582 2.127 0.673 0.769 0.947 0.684 CB 1.350 39 residues pruned to eliminate duplicates Z: 40 35.048 2.109 0.658 0.771 0.949 0.692 CB 1.331 40 residues pruned to eliminate duplicates Z: 39 35.154 2.131 0.624 0.775 0.947 0.763 CB 1.364 39 residues pruned to eliminate duplicates Z: 11 10.086 1.904 0.839 0.664 0.700 0.300 CB 1.119 11 residues pruned to eliminate duplicates Z: 37 35.158 2.134 0.692 0.748 0.917 0.694 CB 1.418 37 residues pruned to eliminate duplicates Z: 37 37.366 2.149 0.660 0.778 0.944 0.639 CB 1.446 37 residues pruned to eliminate duplicates Z: 24 17.629 1.939 0.926 0.503 0.870 0.435 CB 1.128 24 residues pruned to eliminate duplicates Z: 22 18.434 2.007 0.824 0.544 0.810 0.476 CB 1.301 22 residues pruned to eliminate duplicates Z: 22 20.450 1.960 1.026 0.542 0.857 0.476 CB 1.258 62 residues pruned to eliminate duplicates Z: 50 43.442 2.115 0.731 0.707 0.980 0.673 CB 1.434 50 residues pruned to eliminate duplicates Z: 12 19.503 2.000 0.868 0.513 1.000 0.727 CB 1.555 12 residues pruned to eliminate duplicates Z: 13 16.967 1.928 0.929 0.471 0.917 0.667 CA 1.481 13 residues pruned to eliminate duplicates Z: 13 17.130 2.029 1.077 0.471 0.833 0.583 CB 1.450 13 residues pruned to eliminate duplicates Z: 14 14.105 1.907 0.850 0.407 0.846 0.692 CB 1.446 14 residues pruned to eliminate duplicates Z: 14 18.636 1.908 1.050 0.466 1.000 0.615 CB 1.368 14 residues pruned to eliminate duplicates Z: 32 29.522 2.089 0.789 0.523 0.903 0.710 CB 1.535 32 residues pruned to eliminate duplicates Z: 6 6.685 1.887 0.751 0.401 1.000 0.600 CA 1.004 6 residues pruned to eliminate duplicates Z: 55 53.616 2.171 0.933 0.716 0.963 0.667 CB 1.484 55 residues pruned to eliminate duplicates Z: 16 27.877 2.074 1.106 0.752 0.933 0.800 CB 1.410 16 residues pruned to eliminate duplicates Z: 7 3.226 1.190 0.278 0.462 1.000 0.833 CB 0.901 7 residues pruned to eliminate duplicates Z: 43 57.961 2.202 1.134 0.779 0.952 0.690 CB 1.562 43 residues pruned to eliminate duplicates Z: 19 29.102 2.062 0.842 0.777 0.944 0.778 CB 1.497 19 residues pruned to eliminate duplicates Z: 53 55.749 2.216 0.919 0.728 0.962 0.654 CB 1.540 53 residues pruned to eliminate duplicates Z: 18 30.434 2.102 0.855 0.841 0.941 0.824 CB 1.499 18 residues pruned to eliminate duplicates Z: 55 50.857 2.188 0.874 0.705 0.926 0.667 CB 1.513 55 residues pruned to eliminate duplicates Z: 83 69.951 2.207 0.972 0.697 0.963 0.695 CB 1.539 83 residues pruned to eliminate duplicates Z: 54 54.735 2.170 0.952 0.702 0.943 0.660 CB 1.565 53 residues pruned to eliminate duplicates Z: 26 39.309 2.108 0.896 0.879 0.920 0.840 CB 1.550 26 residues pruned to eliminate duplicates Z: 83 69.797 2.197 0.899 0.726 0.963 0.683 CB 1.564 83 residues pruned to eliminate duplicates Z: 29 43.803 2.185 1.044 0.755 0.929 0.643 CB 1.591 29 residues pruned to eliminate duplicates Z: 41 56.931 2.197 1.030 0.805 0.950 0.575 CB 1.628 41 residues pruned to eliminate duplicates Z: 55 56.195 2.189 0.973 0.714 0.963 0.648 CB 1.514 56 residues pruned to eliminate duplicates Z: 26 52.578 2.215 1.044 0.903 1.000 0.560 CB 1.655 26 residues pruned to eliminate duplicates Z: 54 62.058 2.216 1.027 0.753 0.981 0.623 CB 1.543 54 residues pruned to eliminate duplicates Z: 54 56.966 2.192 0.964 0.723 0.962 0.679 CB 1.545 54 residues pruned to eliminate duplicates Z: 50 58.153 2.199 1.074 0.722 0.980 0.694 CB 1.521 50 residues pruned to eliminate duplicates Z: 42 62.376 2.176 1.090 0.817 0.976 0.756 CB 1.667 42 residues pruned to eliminate duplicates Z: 27 48.097 2.151 1.026 0.909 1.000 0.615 CB 1.536 27 residues pruned to eliminate duplicates Z: 40 66.947 2.235 1.146 0.845 1.000 0.641 CB 1.661 40 residues pruned to eliminate duplicates Z: 27 43.438 2.173 0.838 0.928 0.962 0.769 CB 1.553 27 residues pruned to eliminate duplicates Z: 42 49.171 2.166 0.888 0.779 0.927 0.707 CB 1.584 42 residues pruned to eliminate duplicates Z: 39 46.244 2.137 1.214 0.681 0.895 0.553 CB 1.501 39 residues pruned to eliminate duplicates Z: 55 43.821 2.174 0.865 0.602 0.926 0.611 CB 1.441 55 residues pruned to eliminate duplicates Z: 54 43.286 2.156 0.829 0.622 0.943 0.717 CB 1.425 54 residues pruned to eliminate duplicates Z: 23 21.583 2.181 0.795 0.542 0.864 0.455 CB 1.306 23 residues pruned to eliminate duplicates Z: 81 69.068 2.185 1.024 0.685 0.938 0.637 CB 1.572 81 residues pruned to eliminate duplicates Z: 54 56.719 2.211 0.987 0.722 0.962 0.698 CB 1.507 54 residues pruned to eliminate duplicates Z: 72 51.051 2.042 0.992 0.642 0.887 0.620 CB 1.469 84 residues pruned to eliminate duplicates Z: 12 10.584 1.964 0.659 0.621 0.727 0.545 CB 1.202 12 residues pruned to eliminate duplicates Z: 56 44.575 2.154 0.943 0.603 0.927 0.655 CB 1.405 56 residues pruned to eliminate duplicates Z: 53 56.369 2.205 0.956 0.709 0.962 0.731 CB 1.559 53 residues pruned to eliminate duplicates Z: 15 11.133 2.004 0.341 0.476 0.857 0.429 CB 1.324 15 residues pruned to eliminate duplicates Z: 15 11.687 2.032 0.413 0.471 1.000 0.643 CB 1.120 15 residues pruned to eliminate duplicates Z: 28 21.113 2.045 0.847 0.508 0.815 0.407 CB 1.310 28 residues pruned to eliminate duplicates Z: 52 46.150 2.183 0.886 0.654 0.941 0.667 CB 1.445 52 residues pruned to eliminate duplicates Z: 44 40.287 2.147 0.804 0.637 0.977 0.698 CB 1.428 44 residues pruned to eliminate duplicates Z: 45 36.803 2.097 0.881 0.592 0.932 0.682 CB 1.382 45 residues pruned to eliminate duplicates Z: 55 56.847 2.164 0.962 0.729 0.981 0.574 CB 1.510 55 residues pruned to eliminate duplicates Z: 44 37.232 2.127 0.704 0.606 0.953 0.721 CB 1.485 44 residues pruned to eliminate duplicates Z: 56 49.118 2.159 1.029 0.617 0.927 0.673 CB 1.460 56 residues pruned to eliminate duplicates Z: 42 44.808 2.185 0.960 0.637 0.951 0.634 CB 1.510 42 residues pruned to eliminate duplicates Z: 69 41.051 2.124 0.760 0.539 0.912 0.588 CB 1.406 69 residues pruned to eliminate duplicates Z: 56 44.093 2.135 0.828 0.569 0.964 0.673 CB 1.479 56 residues pruned to eliminate duplicates Z: 30 36.835 2.116 0.808 0.667 0.966 0.759 CB 1.586 30 residues pruned to eliminate duplicates Z: 74 46.339 2.098 0.855 0.556 0.945 0.658 CB 1.396 74 residues pruned to eliminate duplicates Z: 29 43.048 2.178 0.938 0.689 1.000 0.750 CB 1.621 29 residues pruned to eliminate duplicates Z: 32 40.190 2.148 1.076 0.654 0.935 0.710 CB 1.500 32 residues pruned to eliminate duplicates Z: 56 46.095 2.128 0.887 0.574 0.964 0.636 CB 1.496 56 residues pruned to eliminate duplicates Z: 80 67.306 2.148 1.045 0.685 0.949 0.759 CB 1.533 80 residues pruned to eliminate duplicates Z: 44 40.636 2.157 0.891 0.627 0.953 0.767 CB 1.413 44 residues pruned to eliminate duplicates Z: 29 43.058 2.197 0.927 0.743 0.964 0.786 CB 1.603 29 residues pruned to eliminate duplicates Z: 28 47.990 2.191 1.076 0.756 1.000 0.889 CB 1.616 28 residues pruned to eliminate duplicates Z: 44 43.893 2.158 1.009 0.660 0.930 0.721 CB 1.431 44 residues pruned to eliminate duplicates Z: 29 44.284 2.176 1.032 0.749 0.929 0.750 CB 1.632 29 residues pruned to eliminate duplicates Z: 29 44.253 2.207 0.977 0.734 0.964 0.786 CB 1.611 29 residues pruned to eliminate duplicates Z: 47 55.546 2.175 1.128 0.673 0.957 0.761 CB 1.578 47 residues pruned to eliminate duplicates Z: 27 48.739 2.251 1.187 0.722 0.962 0.846 CB 1.652 27 residues pruned to eliminate duplicates Z: 29 44.766 2.219 0.986 0.713 1.000 0.821 CB 1.582 29 residues pruned to eliminate duplicates Z: 27 49.515 2.246 1.271 0.731 0.962 0.923 CB 1.608 27 residues pruned to eliminate duplicates Z: 30 38.847 2.175 1.105 0.660 0.931 0.690 CB 1.459 30 residues pruned to eliminate duplicates Z: 26 47.048 2.277 1.037 0.758 1.000 0.720 CB 1.613 26 residues pruned to eliminate duplicates Z: 38 33.458 2.081 0.913 0.589 0.838 0.649 CB 1.514 38 residues pruned to eliminate duplicates Z: 33 36.922 2.101 1.061 0.689 0.906 0.781 CB 1.398 33 residues pruned to eliminate duplicates Z: 26 49.181 2.274 1.187 0.761 0.960 0.720 CB 1.634 26 residues pruned to eliminate duplicates Z: 28 47.168 2.219 1.210 0.741 0.963 0.778 CB 1.549 28 residues pruned to eliminate duplicates Z: 27 50.690 2.242 1.298 0.739 0.962 0.654 CB 1.619 27 residues pruned to eliminate duplicates Z: 29 43.361 2.185 1.131 0.687 1.000 0.607 CB 1.483 29 residues pruned to eliminate duplicates Z: 79 48.592 2.129 0.848 0.558 0.923 0.564 CB 1.432 79 residues pruned to eliminate duplicates Z: 93 64.782 2.155 0.910 0.623 0.978 0.685 CB 1.494 93 residues pruned to eliminate duplicates Z: 6 5.976 1.674 0.737 0.479 1.000 0.000 CB 0.939 6 residues pruned to eliminate duplicates Z: 70 44.179 2.134 0.785 0.552 0.928 0.580 CB 1.431 70 residues pruned to eliminate duplicates Z: 62 44.818 2.061 0.886 0.609 0.934 0.607 CB 1.424 62 residues pruned to eliminate duplicates Z: 103 65.581 2.153 0.941 0.604 0.941 0.686 CB 1.496 103 residues pruned to eliminate duplicates Z: 56 39.650 2.121 0.800 0.532 0.945 0.618 CB 1.434 56 residues pruned to eliminate duplicates Z: 53 48.198 2.187 0.927 0.593 0.962 0.635 CB 1.509 53 residues pruned to eliminate duplicates Z: 68 50.193 2.161 0.886 0.576 0.940 0.582 CB 1.486 68 residues pruned to eliminate duplicates Z: 56 48.603 2.146 0.940 0.572 0.964 0.600 CB 1.524 56 residues pruned to eliminate duplicates Z: 31 22.809 2.055 0.703 0.433 0.933 0.467 CB 1.367 31 residues pruned to eliminate duplicates Z: 73 56.703 2.164 0.987 0.603 0.931 0.694 CB 1.514 73 residues pruned to eliminate duplicates Z: 53 50.084 2.186 0.994 0.603 0.981 0.692 CB 1.473 53 residues pruned to eliminate duplicates Z: 31 21.651 2.046 0.734 0.430 0.933 0.567 CB 1.283 31 residues pruned to eliminate duplicates Z: 54 43.276 2.112 1.000 0.596 0.925 0.509 CB 1.389 54 residues pruned to eliminate duplicates Z: 42 19.055 1.952 0.703 0.431 0.854 0.561 CB 1.126 42 residues pruned to eliminate duplicates Z: 54 40.609 2.126 0.907 0.613 0.906 0.679 CB 1.365 54 residues pruned to eliminate duplicates Z: 58 46.042 2.102 1.012 0.606 0.965 0.684 CB 1.351 58 residues pruned to eliminate duplicates Z: 29 23.503 2.060 0.827 0.503 0.893 0.571 CB 1.318 29 residues pruned to eliminate duplicates Z: 54 47.576 2.166 0.973 0.623 0.962 0.642 CB 1.415 54 residues pruned to eliminate duplicates Z: 53 50.320 2.188 1.010 0.642 0.962 0.692 CB 1.444 53 residues pruned to eliminate duplicates Z: 54 51.761 2.168 1.114 0.634 0.943 0.698 CB 1.450 54 residues pruned to eliminate duplicates Z: 9 14.319 2.161 1.095 0.328 1.000 0.250 CA 1.351 9 residues pruned to eliminate duplicates Z: 60 40.257 2.095 0.833 0.586 0.898 0.661 CB 1.398 60 residues pruned to eliminate duplicates Z: 30 24.076 2.047 0.854 0.536 0.897 0.655 CB 1.269 30 residues pruned to eliminate duplicates Z: 14 10.302 1.823 1.194 0.247 0.692 0.308 CB 1.381 14 residues pruned to eliminate duplicates Z: 67 50.851 2.156 0.875 0.595 0.970 0.636 CB 1.458 67 residues pruned to eliminate duplicates Z: 43 37.603 2.185 0.828 0.580 0.905 0.643 CB 1.487 43 residues pruned to eliminate duplicates Z: 47 30.322 2.081 0.806 0.535 0.891 0.522 CB 1.289 47 residues pruned to eliminate duplicates Z: 23 25.297 2.174 0.871 0.485 0.864 0.682 CB 1.560 23 residues pruned to eliminate duplicates Z: 18 18.628 2.168 0.569 0.455 0.941 0.647 CB 1.477 18 residues pruned to eliminate duplicates Z: 71 43.267 1.995 0.733 0.643 0.957 0.614 CB 1.367 111 residues pruned to eliminate duplicates Z: 15 24.501 2.265 0.715 0.566 1.000 0.786 CB 1.581 15 residues pruned to eliminate duplicates Z: 43 34.209 2.055 0.842 0.547 0.929 0.548 CB 1.434 42 residues pruned to eliminate duplicates Z: 7 22.979 2.296 0.918 0.554 1.000 0.500 CA 2.021 7 residues pruned to eliminate duplicates Z: 41 40.942 2.188 0.827 0.650 0.925 0.725 CB 1.522 42 residues pruned to eliminate duplicates Z: 6 5.698 1.657 0.995 0.446 0.800 0.400 CA 1.018 6 residues pruned to eliminate duplicates Z: 26 36.581 2.104 0.954 0.738 0.920 0.840 CB 1.563 26 residues pruned to eliminate duplicates Z: 26 34.487 2.090 0.816 0.758 0.960 0.760 CB 1.505 26 residues pruned to eliminate duplicates Z: 26 35.400 2.103 0.866 0.750 1.000 0.760 CB 1.442 26 residues pruned to eliminate duplicates Z: 41 38.494 2.148 0.908 0.627 0.925 0.775 CB 1.425 42 residues pruned to eliminate duplicates Z: 18 17.787 1.802 0.608 0.707 0.941 0.647 CB 1.311 18 residues pruned to eliminate duplicates Z: 26 34.913 2.094 0.929 0.745 0.960 0.680 CB 1.446 26 residues pruned to eliminate duplicates Z: 26 38.621 2.090 1.033 0.757 0.960 0.800 CB 1.507 26 residues pruned to eliminate duplicates Z: 31 29.731 2.010 0.955 0.631 0.900 0.633 CB 1.358 31 residues pruned to eliminate duplicates Z: 25 41.339 2.132 1.041 0.747 1.000 0.667 CB 1.555 25 residues pruned to eliminate duplicates Z: 15 26.964 1.907 1.017 0.947 1.000 0.786 CB 1.295 15 residues pruned to eliminate duplicates Z: 28 34.119 2.066 0.976 0.708 0.963 0.593 CB 1.382 28 residues pruned to eliminate duplicates Z: 43 38.091 2.106 0.916 0.628 0.952 0.619 CB 1.355 43 residues pruned to eliminate duplicates Z: 25 39.306 2.133 1.009 0.726 1.000 0.583 CB 1.528 25 residues pruned to eliminate duplicates Z: 15 27.914 1.914 0.997 0.920 1.000 0.357 CB 1.375 14 residues pruned to eliminate duplicates Z: 16 23.248 1.844 0.934 0.930 1.000 0.400 CB 1.178 16 residues pruned to eliminate duplicates Z: 27 37.366 2.051 1.070 0.753 0.962 0.769 CB 1.433 27 residues pruned to eliminate duplicates Z: 42 42.053 2.110 0.938 0.637 0.976 0.610 CB 1.448 42 residues pruned to eliminate duplicates Z: 26 43.236 2.093 1.117 0.779 1.000 0.600 CB 1.526 26 residues pruned to eliminate duplicates Z: 6 3.171 1.391 0.495 0.513 0.800 0.200 CB 0.842 6 residues pruned to eliminate duplicates Z: 27 40.983 2.109 0.865 0.788 1.000 0.846 CB 1.586 27 residues pruned to eliminate duplicates Z: 28 36.834 2.084 0.845 0.762 0.926 0.852 CB 1.578 28 residues pruned to eliminate duplicates Z: 25 33.994 2.110 0.819 0.714 0.958 0.750 CB 1.555 25 residues pruned to eliminate duplicates Z: 29 34.389 2.028 0.789 0.729 1.000 0.893 CB 1.457 29 residues pruned to eliminate duplicates Z: 27 30.125 1.992 0.752 0.679 0.962 0.731 CB 1.494 27 residues pruned to eliminate duplicates Z: 26 37.932 2.136 0.812 0.794 1.000 0.800 CB 1.515 26 residues pruned to eliminate duplicates Z: 23 29.182 2.016 0.944 0.687 0.864 0.727 CB 1.549 23 residues pruned to eliminate duplicates Z: 19 23.387 1.812 0.599 0.770 1.000 0.722 CB 1.498 19 residues pruned to eliminate duplicates Z: 28 35.994 2.088 0.796 0.743 0.963 0.630 CB 1.543 28 residues pruned to eliminate duplicates Z: 27 42.345 2.125 0.930 0.790 1.000 0.731 CB 1.570 27 residues pruned to eliminate duplicates Z: 27 38.872 2.113 0.844 0.776 1.000 0.808 CB 1.533 27 residues pruned to eliminate duplicates Z: 29 31.866 2.026 0.703 0.720 0.964 0.714 CB 1.484 29 residues pruned to eliminate duplicates Z: 29 33.795 2.012 0.806 0.716 0.964 0.786 CB 1.500 29 residues pruned to eliminate duplicates Z: 29 34.484 2.026 0.777 0.729 1.000 0.786 CB 1.473 29 residues pruned to eliminate duplicates Z: 29 33.444 2.029 0.735 0.712 1.000 0.679 CB 1.482 29 residues pruned to eliminate duplicates Z: 29 30.067 2.009 0.635 0.713 0.964 0.679 CB 1.480 29 residues pruned to eliminate duplicates Z: 27 38.042 2.108 0.918 0.741 0.962 0.769 CB 1.546 27 residues pruned to eliminate duplicates Z: 15 25.533 1.956 0.837 0.943 0.929 0.500 CB 1.417 15 residues pruned to eliminate duplicates Z: 28 36.059 2.064 0.928 0.757 0.926 0.741 CB 1.498 28 residues pruned to eliminate duplicates Z: 30 32.149 1.981 0.814 0.697 0.966 0.655 CB 1.437 30 residues pruned to eliminate duplicates Z: 29 36.883 2.022 0.860 0.752 1.000 0.714 CB 1.480 29 residues pruned to eliminate duplicates Z: 28 34.705 2.077 0.853 0.744 0.926 0.704 CB 1.507 28 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 63 D: 51 E: 13 F: 9 G: 150 H: 9 CC for partial structure against native data = 30.01 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.460, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.791 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.05 - 3.20 - 2.79 - 2.53 - 2.35 - 2.20 - 2.09 - 2.00 - 1.92 - 1.85 0.684 0.700 0.694 0.677 0.638 0.631 0.623 0.603 0.600 0.573 0.844 0.866 0.884 0.860 0.803 0.791 0.774 0.746 0.746 0.755 N 4312 4337 4291 4350 4205 4616 4267 4232 4392 3950 Estimated mean FOM = 0.643 Pseudo-free CC = 67.15 % Best trace (cycle 1 with CC 37.42%) was saved as ./2od6-1.8-parrot-noncs/2od6-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 5.4 - FFTs and peak-searches 14.1 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 975.9 - Tripeptide search 8322.2 - Chain tracing 0.0 - NCS analysis 25.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:15:36 Total time: 9344.45 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 156.58 Used memory is bytes: 7009120