null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:56:23 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.ins Phases from ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.phi Native data from ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.hkl Listing output to ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.lst Phases output to ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.phs Poly-Ala trace output to ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.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 33464 Reflections read from file ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.phi 33464 Reflections read from file ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.hkl 33464 Unique data, highest resolution = 2.120 Angstroms Anisotropic scaling: intensities multiplied by -0.000011h^2 -0.000116k^2 +0.000111l^2 +0.000000kl +0.000000hl +0.000000hk 22 Reflections with d > 2.320 and 0 in range 2.320 > d > 2.120 added Density sharpening factor set to 0.57 Fourier grid = 128 x 128 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.677 = 0.298, Contrast = 0.261, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.344, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.499, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.685, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.699, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.709, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1907 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 466 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 38.543 2.291 1.317 0.888 0.857 0.714 CA 1.630 B: 16 37.656 2.216 1.323 0.929 0.933 0.667 CA 1.416 C: 15 42.612 2.231 1.472 0.912 0.929 0.429 CA 1.575 15 residues pruned to eliminate duplicates D: 15 41.544 2.261 1.254 0.919 0.929 0.643 CA 1.653 15 residues pruned to eliminate duplicates E: 15 35.111 2.238 1.147 0.888 0.857 0.571 CA 1.642 15 residues pruned to eliminate duplicates F: 16 40.524 2.171 1.252 0.892 1.000 0.667 CA 1.538 16 residues pruned to eliminate duplicates G: 85 64.683 2.194 1.038 0.573 0.940 0.655 CB 1.564 16 residues pruned to eliminate duplicates H: 16 38.523 2.200 1.160 0.876 1.000 0.933 CA 1.522 15 residues pruned to eliminate duplicates I: 48 26.374 2.009 0.678 0.399 0.894 0.468 CB 1.420 25 residues pruned to eliminate duplicates J: 48 51.975 2.192 1.070 0.557 0.979 0.766 CA 1.615 49 residues pruned to eliminate duplicates K: 35 48.622 2.187 1.179 0.644 0.941 0.824 CA 1.626 35 residues pruned to eliminate duplicates L: 47 54.052 2.175 1.132 0.584 0.978 0.783 CA 1.620 47 residues pruned to eliminate duplicates M: 16 20.160 2.013 0.451 0.916 1.000 0.933 CA 1.258 N: 49 53.300 2.171 1.124 0.583 0.979 0.771 CB 1.573 49 residues pruned to eliminate duplicates O: 16 42.164 2.177 1.399 0.890 1.000 0.867 CA 1.499 16 residues pruned to eliminate duplicates P: 17 35.257 2.049 0.915 0.884 1.000 0.750 CB 1.623 16 residues pruned to eliminate duplicates Q: 84 62.216 2.084 1.114 0.598 0.940 0.663 CB 1.502 33 residues pruned to eliminate duplicates R: 21 28.641 2.015 0.892 0.533 0.950 0.700 CB 1.712 21 residues pruned to eliminate duplicates S: 16 42.145 2.183 1.417 0.909 0.933 0.867 CA 1.568 16 residues pruned to eliminate duplicates T: 14 20.620 1.906 1.033 0.867 0.846 0.769 CA 1.276 U: 15 37.009 2.235 1.229 0.896 0.857 0.643 CB 1.659 15 residues pruned to eliminate duplicates V: 15 37.434 2.245 0.922 0.913 1.000 0.786 CA 1.640 15 residues pruned to eliminate duplicates W: 15 18.379 1.940 0.570 0.776 0.929 0.786 CA 1.361 14 residues pruned to eliminate duplicates X: 14 18.091 1.867 0.821 0.852 0.923 0.692 CA 1.183 14 residues pruned to eliminate duplicates Y: 16 39.516 2.194 1.230 0.894 1.000 0.733 CA 1.497 16 residues pruned to eliminate duplicates Z: 50 48.758 2.159 1.074 0.552 0.939 0.714 CB 1.575 50 residues pruned to eliminate duplicates Z: 13 18.101 2.026 0.716 0.892 1.000 0.667 CB 1.080 Z: 19 35.331 1.969 0.992 0.884 1.000 0.778 CB 1.534 19 residues pruned to eliminate duplicates Z: 18 38.911 2.009 1.184 0.931 1.000 0.647 CB 1.504 18 residues pruned to eliminate duplicates Z: 12 10.193 1.796 0.794 0.524 0.909 0.636 CB 1.024 Z: 12 23.335 2.013 0.834 0.841 1.000 0.727 CA 1.421 12 residues pruned to eliminate duplicates Z: 19 33.763 1.914 1.032 0.928 1.000 0.944 CB 1.433 Z: 18 13.674 1.956 0.713 0.387 0.882 0.588 CB 1.265 18 residues pruned to eliminate duplicates Z: 15 38.092 2.297 0.973 0.886 1.000 0.714 CA 1.621 15 residues pruned to eliminate duplicates Z: 18 25.452 2.041 0.633 0.907 0.941 0.765 CB 1.398 Z: 19 35.339 1.879 1.079 0.899 1.000 0.833 CB 1.524 19 residues pruned to eliminate duplicates Z: 78 52.753 2.099 1.031 0.569 0.909 0.584 CB 1.452 78 residues pruned to eliminate duplicates Z: 18 29.011 2.071 0.573 0.891 1.000 0.882 CB 1.552 18 residues pruned to eliminate duplicates Z: 16 34.973 2.143 1.128 0.868 1.000 0.800 CA 1.447 16 residues pruned to eliminate duplicates Z: 19 32.019 2.045 0.748 0.887 1.000 0.944 CB 1.522 18 residues pruned to eliminate duplicates Z: 15 27.650 2.194 1.034 0.859 0.857 0.643 CA 1.422 15 residues pruned to eliminate duplicates Z: 19 27.131 1.849 1.050 0.915 1.000 0.556 CB 1.193 19 residues pruned to eliminate duplicates Z: 18 37.944 2.014 1.160 0.924 1.000 0.882 CB 1.485 19 residues pruned to eliminate duplicates Z: 48 54.100 2.192 1.225 0.567 0.979 0.702 CB 1.549 48 residues pruned to eliminate duplicates Z: 15 31.505 2.218 0.919 0.893 0.857 0.714 CA 1.656 15 residues pruned to eliminate duplicates Z: 18 27.298 1.993 0.730 0.921 1.000 0.882 CA 1.351 18 residues pruned to eliminate duplicates Z: 18 27.059 2.144 0.562 0.893 1.000 0.765 CB 1.407 18 residues pruned to eliminate duplicates Z: 73 67.392 2.141 1.189 0.623 0.972 0.639 CB 1.551 84 residues pruned to eliminate duplicates Z: 16 33.440 2.183 1.149 0.831 0.933 0.800 CA 1.481 16 residues pruned to eliminate duplicates Z: 18 34.130 2.092 0.898 0.917 1.000 0.824 CB 1.471 19 residues pruned to eliminate duplicates Z: 17 35.717 2.248 1.060 0.890 1.000 0.938 CB 1.387 17 residues pruned to eliminate duplicates Z: 18 32.080 2.167 0.907 0.907 1.000 0.882 CA 1.338 18 residues pruned to eliminate duplicates Z: 18 31.560 2.059 0.662 0.892 1.000 0.882 CB 1.607 18 residues pruned to eliminate duplicates Z: 11 25.626 2.114 0.983 0.903 0.900 0.800 CB 1.531 14 residues pruned to eliminate duplicates Z: 17 34.851 2.055 1.315 0.894 1.000 0.812 CA 1.314 17 residues pruned to eliminate duplicates Z: 15 49.573 2.342 1.405 0.893 1.000 0.786 CA 1.688 15 residues pruned to eliminate duplicates Z: 9 18.987 1.965 1.403 0.714 0.875 0.750 CB 1.339 Z: 16 38.827 2.184 1.274 0.897 1.000 0.867 CA 1.444 16 residues pruned to eliminate duplicates Z: 18 30.002 2.081 0.724 0.910 1.000 0.882 CB 1.439 18 residues pruned to eliminate duplicates Z: 52 44.674 2.083 1.035 0.543 0.961 0.608 CB 1.473 52 residues pruned to eliminate duplicates Z: 41 32.216 2.055 0.958 0.523 0.925 0.600 CB 1.337 25 residues pruned to eliminate duplicates Z: 17 37.323 2.033 1.031 0.923 1.000 0.938 CA 1.588 17 residues pruned to eliminate duplicates Z: 61 48.457 2.032 1.060 0.533 0.967 0.650 CB 1.497 50 residues pruned to eliminate duplicates Z: 82 60.171 2.169 0.924 0.559 0.938 0.642 CB 1.612 82 residues pruned to eliminate duplicates Z: 9 16.985 2.002 1.492 0.675 0.875 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 16 42.562 2.298 1.262 0.931 1.000 0.667 CB 1.477 16 residues pruned to eliminate duplicates Z: 18 35.996 2.147 1.138 0.899 1.000 0.941 CA 1.359 18 residues pruned to eliminate duplicates Z: 17 30.291 2.234 0.733 0.887 1.000 0.875 CB 1.410 17 residues pruned to eliminate duplicates Z: 15 24.157 1.902 0.775 0.875 1.000 0.786 CA 1.391 12 residues pruned to eliminate duplicates Z: 71 55.779 2.173 1.007 0.580 0.929 0.614 CB 1.524 71 residues pruned to eliminate duplicates Z: 18 26.431 2.001 0.696 0.894 1.000 0.882 CB 1.355 18 residues pruned to eliminate duplicates Z: 18 25.547 2.114 0.637 0.890 1.000 0.941 CA 1.288 18 residues pruned to eliminate duplicates Z: 9 21.360 2.047 1.321 0.724 0.875 0.625 CB 1.485 9 residues pruned to eliminate duplicates Z: 13 21.255 2.064 0.603 0.893 1.000 0.833 CB 1.331 13 residues pruned to eliminate duplicates Z: 15 40.810 2.216 1.350 0.894 0.929 0.714 CA 1.619 15 residues pruned to eliminate duplicates Z: 13 19.578 1.922 0.873 0.841 0.917 0.750 CA 1.278 13 residues pruned to eliminate duplicates Z: 28 40.597 2.106 1.271 0.672 0.926 0.667 CB 1.506 28 residues pruned to eliminate duplicates Z: 10 15.626 2.142 0.973 0.611 0.889 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 21 9.452 1.687 0.781 0.428 0.650 0.600 CB 1.166 Z: 16 30.255 2.192 1.099 0.887 0.933 0.867 CA 1.311 16 residues pruned to eliminate duplicates Z: 59 47.764 2.056 1.027 0.546 0.948 0.552 CB 1.517 60 residues pruned to eliminate duplicates Z: 57 41.513 2.003 0.982 0.501 0.929 0.554 CB 1.503 57 residues pruned to eliminate duplicates Z: 13 26.044 2.046 1.171 0.929 1.000 0.750 CB 1.185 13 residues pruned to eliminate duplicates Z: 25 29.970 2.068 1.050 0.623 0.833 0.625 CB 1.543 25 residues pruned to eliminate duplicates Z: 18 26.336 2.082 0.374 0.873 1.000 0.824 CB 1.626 18 residues pruned to eliminate duplicates Z: 8 3.162 1.645 0.308 0.537 0.714 0.571 CB 0.750 8 residues pruned to eliminate duplicates Z: 17 33.988 2.182 0.782 0.892 0.938 0.812 CB 1.674 17 residues pruned to eliminate duplicates Z: 9 10.547 1.852 0.749 0.741 0.875 0.750 CB 1.060 Z: 16 10.863 1.885 0.929 0.452 0.800 0.733 CB 1.012 20 residues pruned to eliminate duplicates Z: 11 27.294 2.093 0.956 0.849 1.000 0.700 CA 1.563 11 residues pruned to eliminate duplicates Z: 17 14.704 1.987 0.774 0.401 0.875 0.500 CB 1.323 17 residues pruned to eliminate duplicates Z: 19 27.508 1.905 0.647 0.891 1.000 0.778 CB 1.486 19 residues pruned to eliminate duplicates Z: 13 17.038 1.814 1.025 0.546 0.833 0.750 CA 1.536 13 residues pruned to eliminate duplicates Z: 14 15.935 1.978 0.596 0.430 0.923 0.615 CA 1.631 14 residues pruned to eliminate duplicates Z: 18 29.852 1.937 0.682 0.887 1.000 0.824 CB 1.601 18 residues pruned to eliminate duplicates Z: 18 40.137 2.110 0.949 0.939 1.000 1.000 CB 1.645 18 residues pruned to eliminate duplicates Z: 18 29.406 1.972 0.948 0.832 0.941 0.882 CA 1.481 18 residues pruned to eliminate duplicates Z: 94 65.451 2.167 1.013 0.581 0.925 0.710 CB 1.557 94 residues pruned to eliminate duplicates Z: 18 31.259 2.144 0.816 0.874 1.000 0.765 CA 1.417 18 residues pruned to eliminate duplicates Z: 19 35.849 1.926 1.125 0.931 1.000 0.889 CB 1.443 19 residues pruned to eliminate duplicates Z: 9 15.670 1.856 1.213 0.764 0.875 0.875 CB 1.220 9 residues pruned to eliminate duplicates Z: 12 20.521 1.902 1.062 0.812 0.909 0.818 CB 1.323 12 residues pruned to eliminate duplicates Z: 16 16.869 1.936 0.851 0.418 0.933 0.733 CA 1.418 15 residues pruned to eliminate duplicates Z: 18 26.963 1.971 0.853 0.894 0.941 0.706 CB 1.365 18 residues pruned to eliminate duplicates Z: 19 33.075 2.003 1.098 0.917 1.000 0.667 CB 1.309 18 residues pruned to eliminate duplicates Z: 13 24.141 2.057 0.949 0.917 1.000 0.750 CB 1.227 13 residues pruned to eliminate duplicates Z: 18 24.668 1.940 0.443 0.925 1.000 1.000 CB 1.500 18 residues pruned to eliminate duplicates Z: 18 32.370 2.126 1.071 0.919 1.000 0.882 CA 1.257 18 residues pruned to eliminate duplicates Z: 11 16.458 1.822 1.044 0.642 1.000 0.700 CB 1.224 Z: 9 21.073 2.026 1.356 0.660 0.875 0.875 CA 1.538 9 residues pruned to eliminate duplicates Z: 12 15.835 1.982 0.234 0.912 1.000 0.909 CA 1.382 12 residues pruned to eliminate duplicates Z: 18 27.031 2.072 0.550 0.925 1.000 1.000 CB 1.433 19 residues pruned to eliminate duplicates Z: 20 30.638 1.835 0.896 0.899 1.000 0.842 CB 1.445 20 residues pruned to eliminate duplicates Z: 10 7.726 1.696 0.449 0.689 0.778 0.444 CB 1.133 Z: 71 55.679 2.171 0.918 0.551 0.943 0.614 CB 1.614 71 residues pruned to eliminate duplicates Z: 45 26.979 1.990 0.918 0.481 0.886 0.568 CB 1.226 45 residues pruned to eliminate duplicates Z: 14 17.098 2.043 0.747 0.785 0.846 0.538 CB 1.222 14 residues pruned to eliminate duplicates Z: 14 21.096 1.833 0.737 0.881 1.000 0.846 CB 1.331 14 residues pruned to eliminate duplicates Z: 64 56.126 2.143 1.090 0.589 0.952 0.619 CB 1.522 64 residues pruned to eliminate duplicates Z: 32 33.834 2.146 0.835 0.607 0.871 0.613 CB 1.600 32 residues pruned to eliminate duplicates Z: 12 18.971 1.879 0.734 0.841 1.000 0.818 CB 1.309 12 residues pruned to eliminate duplicates Z: 18 38.576 1.996 1.189 0.934 1.000 0.882 CB 1.494 18 residues pruned to eliminate duplicates Z: 19 37.666 1.916 1.142 0.933 1.000 0.778 CB 1.510 18 residues pruned to eliminate duplicates Z: 18 29.333 1.996 0.847 0.918 1.000 0.882 CB 1.361 18 residues pruned to eliminate duplicates Z: 18 37.636 1.994 1.231 0.915 1.000 0.824 CB 1.450 18 residues pruned to eliminate duplicates Z: 17 23.670 2.002 0.722 0.623 0.938 0.562 CB 1.631 16 residues pruned to eliminate duplicates Z: 16 32.194 2.220 0.960 0.936 1.000 0.933 CA 1.331 16 residues pruned to eliminate duplicates Z: 18 33.710 2.088 0.958 0.918 1.000 0.647 CB 1.411 18 residues pruned to eliminate duplicates Z: 36 32.582 2.133 0.717 0.596 0.943 0.714 CB 1.454 36 residues pruned to eliminate duplicates Z: 16 27.505 2.104 0.808 0.910 0.933 0.867 CA 1.418 16 residues pruned to eliminate duplicates Z: 59 47.386 2.045 1.069 0.557 0.948 0.672 CB 1.468 57 residues pruned to eliminate duplicates Z: 14 7.538 1.791 0.830 0.285 0.692 0.308 CB 1.174 14 residues pruned to eliminate duplicates Z: 15 19.753 2.042 0.674 0.436 1.000 0.643 CA 1.650 15 residues pruned to eliminate duplicates Z: 48 51.190 2.142 1.263 0.552 0.936 0.553 CB 1.564 48 residues pruned to eliminate duplicates Z: 20 13.133 1.743 0.705 0.449 0.895 0.474 CB 1.194 9 residues pruned to eliminate duplicates Z: 15 39.411 2.244 1.067 0.925 1.000 0.786 CA 1.594 15 residues pruned to eliminate duplicates Z: 10 5.254 1.686 0.062 0.443 0.889 0.556 CB 1.167 Z: 24 19.259 1.863 0.585 0.569 0.826 0.652 CB 1.540 24 residues pruned to eliminate duplicates Z: 13 28.422 2.039 1.076 0.907 1.000 0.750 CB 1.378 13 residues pruned to eliminate duplicates Z: 15 34.778 2.276 1.081 0.900 0.929 0.929 CA 1.510 15 residues pruned to eliminate duplicates Z: 19 31.887 1.908 1.067 0.898 0.944 0.889 CB 1.443 19 residues pruned to eliminate duplicates Z: 7 3.562 1.475 0.494 0.400 0.833 0.500 N 0.879 7 residues pruned to eliminate duplicates Z: 14 34.916 2.281 0.927 0.902 1.000 0.923 CA 1.571 14 residues pruned to eliminate duplicates Z: 17 35.186 2.018 1.114 0.932 1.000 0.750 CA 1.440 17 residues pruned to eliminate duplicates Z: 15 36.664 2.171 1.437 0.904 0.929 0.286 CB 1.420 15 residues pruned to eliminate duplicates Z: 48 51.253 2.186 1.084 0.576 0.957 0.787 CA 1.593 48 residues pruned to eliminate duplicates Z: 16 41.572 2.186 1.334 0.904 1.000 0.733 CA 1.498 16 residues pruned to eliminate duplicates Z: 38 37.909 2.101 1.120 0.567 0.865 0.703 CB 1.517 38 residues pruned to eliminate duplicates Z: 17 35.886 2.088 1.302 0.890 1.000 0.625 CB 1.342 17 residues pruned to eliminate duplicates Z: 48 49.841 2.164 0.943 0.579 0.979 0.766 CB 1.638 48 residues pruned to eliminate duplicates Z: 83 57.723 2.078 0.999 0.590 0.951 0.659 CB 1.480 83 residues pruned to eliminate duplicates Z: 8 11.467 1.719 0.802 0.734 0.857 0.857 CB 1.322 8 residues pruned to eliminate duplicates Z: 19 14.488 1.991 0.760 0.511 0.833 0.667 CB 1.156 19 residues pruned to eliminate duplicates Z: 13 19.024 1.881 0.688 0.825 1.000 0.667 CA 1.306 13 residues pruned to eliminate duplicates Z: 11 22.843 2.128 0.746 0.723 1.000 0.800 CA 1.589 11 residues pruned to eliminate duplicates Z: 6 3.025 1.761 0.553 0.290 0.600 0.400 CB 1.043 6 residues pruned to eliminate duplicates Z: 18 28.489 2.132 0.761 0.877 1.000 0.941 CA 1.337 18 residues pruned to eliminate duplicates Z: 9 2.973 1.750 -0.079 0.478 0.750 0.500 CB 0.889 Z: 18 28.966 2.077 0.542 0.914 1.000 1.000 CB 1.550 18 residues pruned to eliminate duplicates Z: 92 53.954 2.043 0.931 0.550 0.934 0.571 CB 1.463 92 residues pruned to eliminate duplicates Z: 13 24.485 1.915 0.925 0.862 1.000 0.917 CA 1.408 13 residues pruned to eliminate duplicates Z: 9 3.627 1.656 0.547 0.291 0.625 0.500 CB 1.012 Z: 17 23.960 2.023 0.558 0.920 0.938 0.812 CA 1.428 17 residues pruned to eliminate duplicates Z: 15 9.984 1.872 0.649 0.495 0.857 0.500 CB 1.014 16 residues pruned to eliminate duplicates Z: 11 11.683 1.788 0.653 0.686 0.800 0.700 CB 1.317 12 residues pruned to eliminate duplicates Z: 17 32.465 2.181 1.192 0.869 0.938 0.375 CB 1.323 17 residues pruned to eliminate duplicates Z: 14 18.808 1.986 0.923 0.633 0.846 0.769 CB 1.424 14 residues pruned to eliminate duplicates Z: 16 40.047 2.227 1.279 0.909 1.000 0.933 CA 1.446 16 residues pruned to eliminate duplicates Z: 55 33.309 2.013 0.899 0.474 0.926 0.630 CB 1.315 55 residues pruned to eliminate duplicates Z: 89 64.544 2.150 1.081 0.548 0.932 0.705 CB 1.575 89 residues pruned to eliminate duplicates Z: 10 11.716 1.876 0.688 0.535 0.889 0.667 CA 1.340 10 residues pruned to eliminate duplicates Z: 17 33.254 2.027 0.843 0.912 1.000 0.750 CA 1.576 17 residues pruned to eliminate duplicates Z: 32 22.540 2.019 0.725 0.382 0.935 0.581 CB 1.409 32 residues pruned to eliminate duplicates Z: 9 16.744 1.754 1.036 0.879 1.000 0.625 N 1.202 9 residues pruned to eliminate duplicates Z: 15 11.989 1.939 0.250 0.383 0.929 0.643 CA 1.611 15 residues pruned to eliminate duplicates Z: 18 38.709 2.094 0.991 0.898 1.000 0.765 CA 1.611 18 residues pruned to eliminate duplicates Z: 13 26.246 2.063 1.292 0.915 1.000 0.750 CB 1.132 13 residues pruned to eliminate duplicates Z: 8 3.183 1.719 0.106 0.305 0.857 0.429 CB 0.918 10 residues pruned to eliminate duplicates Z: 50 29.323 1.995 0.689 0.381 0.980 0.551 CB 1.441 50 residues pruned to eliminate duplicates Z: 31 31.271 2.061 1.018 0.568 0.933 0.667 CB 1.377 31 residues pruned to eliminate duplicates Z: 14 38.695 2.193 1.380 0.905 0.923 0.692 CA 1.586 14 residues pruned to eliminate duplicates Z: 17 36.770 2.113 1.349 0.931 0.938 0.750 CB 1.381 17 residues pruned to eliminate duplicates Z: 17 32.165 2.045 1.002 0.879 1.000 0.688 CA 1.425 17 residues pruned to eliminate duplicates Z: 52 45.704 2.068 0.980 0.584 0.961 0.667 CB 1.500 52 residues pruned to eliminate duplicates Z: 6 2.980 1.622 0.951 0.477 0.600 0.600 CB 0.718 6 residues pruned to eliminate duplicates Z: 35 22.525 2.012 0.686 0.431 0.971 0.588 CB 1.260 35 residues pruned to eliminate duplicates Z: 42 33.174 2.019 0.841 0.463 0.951 0.707 CB 1.523 42 residues pruned to eliminate duplicates Z: 34 23.269 1.951 0.791 0.421 0.939 0.576 CB 1.340 34 residues pruned to eliminate duplicates Z: 39 39.120 2.078 1.097 0.578 0.895 0.579 CB 1.510 39 residues pruned to eliminate duplicates Z: 78 67.833 2.173 1.132 0.602 0.948 0.714 CB 1.596 78 residues pruned to eliminate duplicates Z: 16 35.975 2.062 1.039 0.932 1.000 0.800 CA 1.544 16 residues pruned to eliminate duplicates Z: 17 38.701 2.082 1.057 0.940 1.000 0.688 CB 1.569 17 residues pruned to eliminate duplicates Z: 11 10.675 1.877 0.449 0.380 0.900 0.400 CB 1.568 11 residues pruned to eliminate duplicates Z: 41 35.544 2.022 0.885 0.559 0.975 0.725 CB 1.429 41 residues pruned to eliminate duplicates Z: 12 27.756 2.031 1.162 0.865 1.000 0.727 CA 1.397 12 residues pruned to eliminate duplicates Z: 9 12.532 1.825 1.185 0.692 0.750 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 19 17.762 1.947 0.776 0.517 0.833 0.611 CB 1.429 19 residues pruned to eliminate duplicates Z: 18 37.220 2.023 1.143 0.867 1.000 0.765 CB 1.524 18 residues pruned to eliminate duplicates Z: 16 44.273 2.230 1.520 0.892 1.000 0.733 CA 1.462 16 residues pruned to eliminate duplicates Z: 7 4.711 1.724 0.413 0.460 0.667 0.500 CA 1.234 7 residues pruned to eliminate duplicates Z: 13 3.884 1.468 0.161 0.313 0.833 0.500 CB 0.972 Z: 11 16.822 1.915 0.720 0.636 0.900 0.700 CA 1.580 11 residues pruned to eliminate duplicates Z: 39 29.342 2.033 0.825 0.530 0.921 0.605 CB 1.353 39 residues pruned to eliminate duplicates Z: 54 40.825 2.074 1.084 0.547 0.887 0.547 CB 1.398 54 residues pruned to eliminate duplicates Z: 11 9.614 1.582 0.639 0.491 1.000 0.800 CB 1.183 10 residues pruned to eliminate duplicates Z: 8 3.259 1.547 0.403 0.206 0.857 0.286 CB 0.938 Z: 62 44.056 2.030 0.949 0.532 0.918 0.590 CB 1.506 62 residues pruned to eliminate duplicates Z: 13 9.555 1.736 0.824 0.540 0.917 0.750 CB 0.914 13 residues pruned to eliminate duplicates Z: 18 35.207 2.020 1.165 0.858 0.941 0.765 CB 1.527 18 residues pruned to eliminate duplicates Z: 18 24.955 1.833 0.729 0.888 0.941 0.882 CB 1.463 17 residues pruned to eliminate duplicates Z: 9 9.258 1.558 0.344 0.845 1.000 0.625 CB 1.162 7 residues pruned to eliminate duplicates Z: 7 12.429 2.166 0.362 0.908 1.000 1.000 CA 1.222 7 residues pruned to eliminate duplicates Z: 60 44.826 2.026 0.999 0.540 0.949 0.712 CB 1.459 60 residues pruned to eliminate duplicates Z: 9 18.094 2.058 0.959 0.818 1.000 0.375 CB 1.203 9 residues pruned to eliminate duplicates Z: 13 21.929 2.124 0.973 0.532 1.000 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 6 3.477 1.674 0.424 0.809 0.800 0.800 CB 0.623 6 residues pruned to eliminate duplicates Z: 8 9.439 1.840 1.010 0.436 0.857 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 12 19.780 2.118 0.763 0.541 1.000 0.727 CA 1.534 12 residues pruned to eliminate duplicates Z: 6 3.598 1.750 -0.037 0.649 0.800 0.600 N 1.039 Z: 7 2.421 1.511 0.565 0.209 0.833 0.167 CB 0.707 Z: 19 16.195 1.859 0.556 0.394 1.000 0.500 CB 1.475 19 residues pruned to eliminate duplicates Z: 12 23.279 1.973 1.032 0.832 0.909 0.636 CA 1.446 12 residues pruned to eliminate duplicates Z: 14 14.991 1.961 1.343 0.450 0.846 0.615 CB 1.126 14 residues pruned to eliminate duplicates Z: 10 9.592 1.525 0.828 0.600 0.778 0.556 CA 1.340 10 residues pruned to eliminate duplicates Z: 11 9.580 1.952 0.428 0.436 0.800 0.600 CB 1.451 11 residues pruned to eliminate duplicates Z: 6 7.905 1.791 0.577 0.744 1.000 1.000 CB 1.006 Z: 7 14.778 1.778 1.051 0.712 1.000 1.000 CB 1.365 7 residues pruned to eliminate duplicates Z: 7 5.142 1.512 0.693 0.332 1.000 0.500 CB 0.985 Z: 8 11.622 1.828 0.744 0.804 1.000 0.857 CB 1.057 Z: 7 4.622 1.804 0.098 0.740 1.000 0.833 CB 0.768 Z: 50 50.628 2.175 1.143 0.613 0.898 0.735 CA 1.552 50 residues pruned to eliminate duplicates Z: 6 3.303 1.678 -0.019 0.597 1.000 0.800 CB 0.818 6 residues pruned to eliminate duplicates Z: 6 2.680 1.427 0.023 0.374 0.800 0.400 CA 1.174 Z: 8 5.578 1.767 -0.075 0.474 1.000 0.429 N 1.325 Z: 27 26.017 1.924 0.810 0.664 0.846 0.692 CB 1.488 26 residues pruned to eliminate duplicates Z: 6 2.628 1.659 0.151 0.401 0.600 0.600 N 1.139 Z: 19 33.324 1.885 1.000 0.923 1.000 0.889 CB 1.464 19 residues pruned to eliminate duplicates Z: 12 20.800 2.073 1.032 0.914 1.000 0.818 CB 1.053 12 residues pruned to eliminate duplicates Z: 59 46.494 2.038 1.004 0.538 0.966 0.586 CB 1.492 61 residues pruned to eliminate duplicates Z: 8 4.496 1.493 0.471 0.362 0.714 0.571 C 1.256 8 residues pruned to eliminate duplicates Z: 21 21.504 1.850 0.528 0.647 1.000 0.750 CA 1.483 21 residues pruned to eliminate duplicates 6 1.491 1.413 1.094 0.316 0.400 0.400 N 0.691 ? Z: 10 5.234 1.582 0.074 0.533 0.889 0.778 CB 1.119 6 residues pruned to eliminate duplicates Z: 6 8.328 1.606 0.842 0.754 0.800 0.800 CB 1.255 6 residues pruned to eliminate duplicates Z: 19 41.517 1.892 1.394 0.927 1.000 0.833 CB 1.514 20 residues pruned to eliminate duplicates Z: 54 36.292 1.980 0.948 0.534 0.925 0.585 CB 1.352 54 residues pruned to eliminate duplicates Z: 15 32.071 2.193 0.958 0.908 0.929 0.571 CB 1.527 15 residues pruned to eliminate duplicates Z: 28 21.695 2.020 0.478 0.572 0.889 0.704 CB 1.467 28 residues pruned to eliminate duplicates Z: 17 31.915 2.238 0.740 0.917 1.000 0.875 CB 1.445 17 residues pruned to eliminate duplicates Z: 9 3.054 1.440 0.211 0.406 0.875 0.625 CB 0.781 Z: 10 3.725 1.670 0.306 0.530 0.889 0.667 CB 0.622 Z: 35 30.985 1.977 1.047 0.482 0.912 0.676 CB 1.467 35 residues pruned to eliminate duplicates Z: 43 34.959 2.073 0.866 0.530 0.952 0.595 CB 1.421 43 residues pruned to eliminate duplicates Z: 36 20.538 2.003 0.692 0.394 0.914 0.543 CB 1.253 36 residues pruned to eliminate duplicates Z: 8 12.976 1.754 0.545 0.814 1.000 1.000 CB 1.378 7 residues pruned to eliminate duplicates Z: 18 22.576 2.124 0.504 0.885 1.000 0.765 CA 1.237 18 residues pruned to eliminate duplicates Z: 72 36.768 2.011 0.869 0.458 0.887 0.577 CB 1.367 72 residues pruned to eliminate duplicates Z: 52 35.046 2.000 0.789 0.548 0.882 0.667 CB 1.483 52 residues pruned to eliminate duplicates Z: 13 21.751 1.994 0.941 0.893 1.000 0.833 CB 1.165 13 residues pruned to eliminate duplicates Z: 9 5.592 1.572 0.819 0.396 0.750 0.375 CA 1.029 4 residues pruned to eliminate duplicates Z: 12 17.035 1.953 0.772 0.825 1.000 0.545 CB 1.120 12 residues pruned to eliminate duplicates Z: 29 20.142 1.936 0.606 0.435 0.893 0.607 CB 1.467 29 residues pruned to eliminate duplicates Z: 96 48.667 1.991 0.897 0.527 0.916 0.600 CB 1.405 106 residues pruned to eliminate duplicates Z: 19 26.741 1.915 0.813 0.901 0.944 0.833 CA 1.372 19 residues pruned to eliminate duplicates Z: 81 54.015 2.020 1.084 0.538 0.913 0.637 CB 1.514 81 residues pruned to eliminate duplicates Z: 6 2.780 1.138 0.547 0.718 0.800 0.600 N 0.724 Z: 12 17.890 2.014 0.471 0.872 0.909 0.818 CA 1.459 12 residues pruned to eliminate duplicates Z: 74 35.365 1.979 0.872 0.448 0.918 0.534 CB 1.283 74 residues pruned to eliminate duplicates Z: 12 6.619 1.683 0.071 0.519 0.818 0.545 N 1.327 14 residues pruned to eliminate duplicates Z: 7 3.518 1.337 0.909 0.635 0.667 0.333 C 0.744 Z: 11 5.555 1.633 0.324 0.532 0.800 0.700 CB 0.984 11 residues pruned to eliminate duplicates Z: 8 4.187 1.404 0.627 0.434 0.714 0.429 N 1.039 Z: 11 11.771 1.875 0.733 0.644 0.700 0.500 CB 1.430 11 residues pruned to eliminate duplicates Z: 8 8.157 1.790 0.817 0.737 0.857 0.714 CB 0.894 8 residues pruned to eliminate duplicates Z: 14 6.613 1.639 0.266 0.400 0.846 0.462 CB 1.161 Z: 15 41.860 2.231 1.342 0.880 1.000 0.786 CB 1.552 15 residues pruned to eliminate duplicates Z: 79 57.943 2.119 1.045 0.580 0.885 0.667 CB 1.585 79 residues pruned to eliminate duplicates Z: 13 5.459 1.543 0.303 0.441 0.833 0.417 CB 1.000 Z: 7 9.065 1.734 0.572 0.590 1.000 0.833 CB 1.245 Z: 17 26.517 1.950 1.139 0.869 0.938 0.562 CB 1.239 17 residues pruned to eliminate duplicates Z: 6 7.199 1.570 0.426 0.818 1.000 0.400 CB 1.091 Z: 49 45.650 2.152 0.981 0.539 0.938 0.729 CA 1.587 49 residues pruned to eliminate duplicates Z: 10 15.895 2.029 0.776 0.591 1.000 0.778 CB 1.348 10 residues pruned to eliminate duplicates Z: 9 5.215 1.447 0.449 0.494 0.875 0.625 CB 1.011 Z: 9 3.269 1.466 0.018 0.390 0.875 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 29 38.624 2.072 1.195 0.672 0.964 0.821 CB 1.420 29 residues pruned to eliminate duplicates Z: 8 5.335 1.446 0.119 0.441 1.000 0.429 O 1.326 Z: 93 75.343 2.161 1.143 0.613 0.978 0.685 CB 1.557 93 residues pruned to eliminate duplicates Z: 6 5.782 1.579 0.516 0.577 0.800 0.600 N 1.254 Z: 11 9.423 1.937 0.643 0.237 0.800 0.600 CA 1.589 11 residues pruned to eliminate duplicates Z: 21 21.038 1.914 0.851 0.565 0.900 0.650 CA 1.385 21 residues pruned to eliminate duplicates Z: 76 61.841 2.150 1.035 0.602 0.933 0.747 CB 1.586 76 residues pruned to eliminate duplicates Z: 7 3.555 1.130 0.682 0.612 0.833 0.500 C 0.824 7 residues pruned to eliminate duplicates Z: 12 9.373 1.622 0.648 0.496 0.909 0.818 CB 1.167 12 residues pruned to eliminate duplicates Z: 6 5.653 1.788 0.421 0.767 1.000 0.800 CB 0.785 6 residues pruned to eliminate duplicates Z: 13 6.460 1.660 0.766 0.407 0.833 0.500 CB 0.841 13 residues pruned to eliminate duplicates Z: 13 24.549 2.015 1.247 0.878 1.000 0.667 CB 1.135 13 residues pruned to eliminate duplicates Z: 11 11.561 1.856 0.768 0.574 0.900 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 18 27.983 1.909 0.774 0.746 1.000 0.765 CA 1.608 17 residues pruned to eliminate duplicates Z: 6 4.562 1.713 0.178 0.387 0.800 0.200 CB 1.424 Z: 11 6.326 1.874 0.209 0.421 0.700 0.500 CB 1.371 11 residues pruned to eliminate duplicates Z: 6 12.261 1.839 0.850 0.797 1.000 1.000 CB 1.243 6 residues pruned to eliminate duplicates Z: 18 41.520 1.979 1.265 0.920 1.000 1.000 CB 1.581 18 residues pruned to eliminate duplicates Z: 43 43.480 2.106 1.104 0.552 0.952 0.690 CA 1.510 42 residues pruned to eliminate duplicates Z: 11 5.907 1.674 0.442 0.400 0.800 0.400 N 1.074 Z: 36 30.638 1.975 1.008 0.527 0.886 0.571 CA 1.436 36 residues pruned to eliminate duplicates Z: 7 3.104 1.398 0.696 0.319 0.667 0.500 CA 0.979 Z: 6 7.852 1.400 0.698 0.807 1.000 0.600 CA 1.130 Z: 106 66.928 2.130 1.027 0.531 0.952 0.590 CB 1.541 106 residues pruned to eliminate duplicates Z: 15 43.568 2.267 1.474 0.898 0.929 0.571 CB 1.599 15 residues pruned to eliminate duplicates Z: 14 18.946 2.058 0.842 0.487 0.923 0.692 CA 1.521 14 residues pruned to eliminate duplicates Z: 13 6.427 1.799 -0.004 0.562 0.833 0.333 CB 1.169 13 residues pruned to eliminate duplicates Z: 16 29.589 1.998 0.920 0.924 0.933 0.933 CB 1.498 16 residues pruned to eliminate duplicates Z: 35 23.690 2.023 0.656 0.398 1.000 0.618 CB 1.350 35 residues pruned to eliminate duplicates Z: 9 16.800 1.855 0.463 0.897 1.000 1.000 CB 1.566 9 residues pruned to eliminate duplicates Z: 14 13.007 1.750 0.404 0.680 0.923 0.769 CA 1.349 14 residues pruned to eliminate duplicates Z: 75 55.440 2.053 1.079 0.565 0.919 0.649 CA 1.543 75 residues pruned to eliminate duplicates Z: 6 3.267 1.432 -0.212 0.819 1.000 0.800 CB 0.982 Z: 9 5.120 1.600 -0.140 0.719 0.875 0.750 N 1.233 9 residues pruned to eliminate duplicates Z: 8 4.801 1.726 0.307 0.304 0.857 0.429 CB 1.167 Z: 24 15.964 1.875 0.576 0.402 0.913 0.565 CB 1.367 24 residues pruned to eliminate duplicates Z: 18 26.619 1.821 1.034 0.876 0.941 0.647 CA 1.346 18 residues pruned to eliminate duplicates Z: 12 9.010 1.374 0.682 0.769 0.909 0.727 O 1.019 9 residues pruned to eliminate duplicates 333 residues left after pruning, divided into chains as follows: A: 18 B: 83 C: 9 D: 6 E: 27 F: 19 G: 146 H: 16 I: 9 CC for partial structure against native data = 41.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.667, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.788, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.805, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.804, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.803, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1813 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 445 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 38.129 2.272 1.183 0.877 0.938 0.812 CA 1.489 B: 17 38.763 2.292 0.923 0.878 0.938 0.812 CA 1.702 17 residues pruned to eliminate duplicates C: 17 37.966 2.309 1.137 0.864 1.000 0.750 CA 1.410 D: 16 41.781 2.352 1.176 0.885 0.933 0.733 CA 1.630 17 residues pruned to eliminate duplicates E: 73 76.657 2.319 1.142 0.580 0.944 0.625 CB 1.783 17 residues pruned to eliminate duplicates F: 17 40.086 2.270 1.245 0.872 0.938 0.750 CA 1.529 17 residues pruned to eliminate duplicates G: 18 43.248 2.224 0.945 0.938 1.000 0.588 CA 1.687 H: 13 30.188 2.207 0.779 0.930 1.000 1.000 CB 1.552 I: 13 32.932 2.224 1.001 0.925 1.000 0.917 CB 1.499 13 residues pruned to eliminate duplicates J: 18 36.865 2.154 0.753 0.906 1.000 0.882 CB 1.684 18 residues pruned to eliminate duplicates K: 13 29.137 2.238 0.721 0.917 1.000 0.750 CB 1.540 13 residues pruned to eliminate duplicates L: 17 40.901 2.314 1.193 0.842 0.938 0.812 CA 1.601 17 residues pruned to eliminate duplicates M: 18 25.322 2.106 0.473 0.887 1.000 0.941 CA 1.427 18 residues pruned to eliminate duplicates N: 16 51.883 2.387 1.225 0.951 1.000 0.867 CA 1.739 16 residues pruned to eliminate duplicates O: 18 27.527 2.292 0.586 0.880 0.941 0.824 CA 1.414 18 residues pruned to eliminate duplicates P: 88 85.657 2.341 1.111 0.590 0.977 0.690 CA 1.744 73 residues pruned to eliminate duplicates Q: 16 45.668 2.340 1.166 0.912 1.000 0.733 CA 1.646 16 residues pruned to eliminate duplicates R: 17 31.501 2.207 0.965 0.841 0.938 0.562 CA 1.444 17 residues pruned to eliminate duplicates S: 55 54.526 2.228 1.159 0.512 0.963 0.630 CA 1.583 55 residues pruned to eliminate duplicates T: 18 31.305 2.268 0.603 0.880 1.000 0.882 CA 1.513 18 residues pruned to eliminate duplicates U: 50 60.811 2.321 1.087 0.574 0.959 0.714 CB 1.741 50 residues pruned to eliminate duplicates V: 19 45.161 2.180 1.102 0.901 1.000 0.833 CB 1.658 W: 18 40.225 2.268 1.011 0.864 1.000 0.824 CB 1.568 18 residues pruned to eliminate duplicates X: 12 26.054 2.115 0.685 0.873 1.000 0.818 CA 1.606 Y: 16 43.943 2.391 1.240 0.888 0.933 0.800 CA 1.635 16 residues pruned to eliminate duplicates Z: 15 49.197 2.448 1.396 0.889 1.000 0.857 CA 1.613 15 residues pruned to eliminate duplicates Z: 18 35.851 2.219 0.696 0.942 0.941 0.765 CA 1.702 18 residues pruned to eliminate duplicates Z: 8 6.885 1.785 0.719 0.452 0.857 0.714 CA 1.039 Z: 18 37.704 2.110 0.849 0.910 1.000 0.824 CA 1.662 18 residues pruned to eliminate duplicates Z: 13 22.200 2.179 0.356 0.918 1.000 0.917 CA 1.529 13 residues pruned to eliminate duplicates Z: 16 41.474 2.429 0.983 0.907 0.933 0.600 CA 1.693 16 residues pruned to eliminate duplicates Z: 16 46.910 2.336 1.153 0.929 0.933 0.800 CA 1.806 16 residues pruned to eliminate duplicates Z: 16 46.020 2.344 1.466 0.862 0.867 0.600 CB 1.741 16 residues pruned to eliminate duplicates Z: 18 33.470 2.250 1.123 0.841 0.941 0.824 CA 1.346 18 residues pruned to eliminate duplicates Z: 144 86.614 2.290 0.942 0.550 0.930 0.643 CB 1.668 100 residues pruned to eliminate duplicates Z: 17 43.076 2.264 1.232 0.908 1.000 0.875 CA 1.513 17 residues pruned to eliminate duplicates Z: 16 37.424 2.294 1.109 0.905 0.867 0.667 CA 1.640 16 residues pruned to eliminate duplicates Z: 59 54.694 2.181 0.958 0.549 0.966 0.724 CA 1.660 18 residues pruned to eliminate duplicates Z: 121 73.405 2.251 0.921 0.505 0.917 0.583 CB 1.682 121 residues pruned to eliminate duplicates Z: 19 30.540 2.126 0.552 0.918 1.000 0.944 CB 1.539 Z: 18 36.452 2.132 0.776 0.915 1.000 0.882 CA 1.650 18 residues pruned to eliminate duplicates Z: 18 47.207 2.278 1.386 0.888 1.000 0.647 CB 1.517 18 residues pruned to eliminate duplicates Z: 18 43.869 2.288 1.115 0.902 1.000 0.647 CA 1.568 18 residues pruned to eliminate duplicates Z: 19 38.678 2.186 0.969 0.906 1.000 0.833 CB 1.507 19 residues pruned to eliminate duplicates Z: 14 53.553 2.541 1.408 0.945 0.923 0.769 CA 1.821 14 residues pruned to eliminate duplicates Z: 50 65.454 2.335 1.118 0.572 1.000 0.735 CA 1.765 50 residues pruned to eliminate duplicates Z: 12 30.032 2.198 0.818 0.892 1.000 0.909 CA 1.628 12 residues pruned to eliminate duplicates Z: 20 34.227 2.088 0.735 0.893 1.000 0.947 CB 1.556 20 residues pruned to eliminate duplicates Z: 19 34.785 2.195 0.642 0.935 0.944 0.833 CA 1.679 19 residues pruned to eliminate duplicates Z: 11 24.170 2.208 0.696 0.851 1.000 0.700 CA 1.511 11 residues pruned to eliminate duplicates Z: 10 15.991 2.005 1.255 0.628 0.889 0.556 CB 1.177 Z: 76 68.215 2.300 0.960 0.609 0.907 0.693 CB 1.738 68 residues pruned to eliminate duplicates Z: 18 45.942 2.327 1.357 0.903 1.000 0.824 CA 1.448 18 residues pruned to eliminate duplicates Z: 20 35.012 2.072 0.705 0.926 1.000 1.000 CB 1.595 19 residues pruned to eliminate duplicates Z: 26 47.313 2.373 1.109 0.731 0.880 0.720 CA 1.746 27 residues pruned to eliminate duplicates Z: 20 35.079 2.093 1.207 0.829 0.947 0.789 CB 1.384 20 residues pruned to eliminate duplicates Z: 13 20.441 2.067 0.565 0.849 0.917 0.583 CA 1.475 13 residues pruned to eliminate duplicates Z: 16 43.327 2.320 1.150 0.897 0.933 0.667 CA 1.719 16 residues pruned to eliminate duplicates Z: 19 32.274 2.194 0.726 0.865 1.000 0.778 CA 1.472 19 residues pruned to eliminate duplicates Z: 12 12.524 2.039 0.840 0.470 0.818 0.545 CA 1.268 11 residues pruned to eliminate duplicates Z: 12 21.326 2.105 0.504 0.785 1.000 0.727 CA 1.580 12 residues pruned to eliminate duplicates Z: 17 36.193 2.286 1.192 0.797 0.875 0.562 CB 1.592 17 residues pruned to eliminate duplicates Z: 49 65.825 2.331 1.182 0.571 1.000 0.625 CA 1.744 49 residues pruned to eliminate duplicates Z: 19 43.351 2.188 1.114 0.900 1.000 0.889 CA 1.578 19 residues pruned to eliminate duplicates Z: 20 37.512 2.093 0.877 0.923 1.000 0.789 CB 1.539 20 residues pruned to eliminate duplicates Z: 49 68.704 2.349 1.268 0.588 0.979 0.812 CA 1.747 50 residues pruned to eliminate duplicates Z: 16 15.612 2.176 0.708 0.415 0.933 0.533 CB 1.270 16 residues pruned to eliminate duplicates Z: 19 35.607 2.123 0.967 0.808 1.000 0.889 CB 1.537 19 residues pruned to eliminate duplicates Z: 38 27.570 1.971 0.777 0.512 0.919 0.622 CB 1.392 22 residues pruned to eliminate duplicates Z: 58 36.338 2.135 0.790 0.477 0.930 0.579 CB 1.386 57 residues pruned to eliminate duplicates Z: 18 27.143 2.260 0.507 0.886 1.000 0.941 CA 1.394 18 residues pruned to eliminate duplicates Z: 55 55.533 2.231 1.061 0.519 0.963 0.722 CA 1.674 55 residues pruned to eliminate duplicates Z: 136 84.798 2.297 0.952 0.545 0.933 0.659 CB 1.669 136 residues pruned to eliminate duplicates Z: 20 28.814 2.042 0.555 0.910 0.947 0.895 CB 1.558 20 residues pruned to eliminate duplicates Z: 18 39.094 2.317 0.852 0.902 1.000 1.000 CA 1.577 18 residues pruned to eliminate duplicates Z: 18 38.954 2.233 0.828 0.928 0.941 0.882 CB 1.722 18 residues pruned to eliminate duplicates Z: 10 15.687 1.857 0.604 0.840 0.889 0.556 CB 1.474 10 residues pruned to eliminate duplicates Z: 20 36.401 2.078 0.844 0.900 1.000 0.895 CB 1.556 20 residues pruned to eliminate duplicates Z: 19 30.447 2.107 0.545 0.928 1.000 0.944 CA 1.544 19 residues pruned to eliminate duplicates Z: 58 55.554 2.211 0.924 0.562 0.965 0.737 CB 1.687 58 residues pruned to eliminate duplicates Z: 14 29.057 2.128 0.824 0.921 1.000 0.769 CB 1.461 14 residues pruned to eliminate duplicates Z: 14 25.343 2.069 0.663 0.929 1.000 0.923 CA 1.429 14 residues pruned to eliminate duplicates Z: 17 37.946 2.178 0.851 0.924 1.000 0.750 CA 1.652 17 residues pruned to eliminate duplicates Z: 17 52.838 2.409 1.405 0.917 1.000 0.750 CA 1.609 17 residues pruned to eliminate duplicates Z: 18 32.410 2.170 0.678 0.939 0.941 0.824 CA 1.594 18 residues pruned to eliminate duplicates Z: 23 15.284 1.910 0.494 0.415 0.818 0.636 CB 1.525 23 residues pruned to eliminate duplicates Z: 17 48.993 2.390 1.250 0.905 1.000 0.750 CB 1.621 17 residues pruned to eliminate duplicates Z: 84 73.821 2.248 1.080 0.600 0.952 0.651 CB 1.655 83 residues pruned to eliminate duplicates Z: 18 30.365 2.140 0.619 0.912 0.941 0.824 CA 1.598 18 residues pruned to eliminate duplicates Z: 83 68.616 2.244 0.977 0.591 0.939 0.598 CB 1.667 83 residues pruned to eliminate duplicates Z: 20 30.688 2.072 0.620 0.898 1.000 0.947 CB 1.500 20 residues pruned to eliminate duplicates Z: 20 23.628 1.969 0.618 0.615 0.947 0.632 CA 1.612 20 residues pruned to eliminate duplicates Z: 17 28.515 2.231 0.898 0.887 0.938 0.875 CA 1.295 17 residues pruned to eliminate duplicates Z: 76 73.685 2.307 1.077 0.614 0.920 0.680 CB 1.733 76 residues pruned to eliminate duplicates Z: 136 87.368 2.289 1.027 0.549 0.933 0.615 CB 1.654 136 residues pruned to eliminate duplicates Z: 18 30.699 2.053 0.737 0.865 0.941 0.941 CA 1.625 18 residues pruned to eliminate duplicates Z: 19 42.918 2.175 1.107 0.886 1.000 0.778 CB 1.593 19 residues pruned to eliminate duplicates Z: 159 86.853 2.255 0.926 0.553 0.911 0.652 CB 1.658 184 residues pruned to eliminate duplicates Z: 45 25.773 2.104 0.624 0.383 0.909 0.659 CB 1.416 45 residues pruned to eliminate duplicates Z: 18 40.868 2.215 1.129 0.894 1.000 0.471 CA 1.508 18 residues pruned to eliminate duplicates Z: 31 27.726 1.965 0.790 0.504 0.833 0.567 CB 1.720 31 residues pruned to eliminate duplicates Z: 16 41.464 2.305 1.058 0.850 1.000 0.800 CA 1.672 16 residues pruned to eliminate duplicates Z: 19 33.998 2.096 0.862 0.919 1.000 0.944 CB 1.447 19 residues pruned to eliminate duplicates Z: 17 39.201 2.293 1.326 0.842 0.875 0.625 CA 1.565 17 residues pruned to eliminate duplicates Z: 20 36.181 2.073 0.938 0.895 1.000 0.842 CB 1.481 20 residues pruned to eliminate duplicates Z: 16 43.327 2.357 1.243 0.878 1.000 0.667 CA 1.537 16 residues pruned to eliminate duplicates Z: 138 86.649 2.278 1.005 0.538 0.942 0.657 CB 1.658 136 residues pruned to eliminate duplicates Z: 18 41.793 2.254 1.126 0.913 0.941 0.765 CB 1.591 18 residues pruned to eliminate duplicates Z: 19 35.420 2.102 0.825 0.878 1.000 0.833 CB 1.579 19 residues pruned to eliminate duplicates Z: 82 75.352 2.275 1.005 0.619 0.963 0.704 CB 1.703 82 residues pruned to eliminate duplicates Z: 48 63.718 2.348 1.231 0.576 0.936 0.787 CA 1.761 48 residues pruned to eliminate duplicates Z: 61 49.828 2.154 0.899 0.526 0.983 0.617 CA 1.558 61 residues pruned to eliminate duplicates Z: 48 66.178 2.330 1.235 0.586 1.000 0.660 CA 1.706 50 residues pruned to eliminate duplicates Z: 9 13.898 1.910 0.823 0.720 0.875 0.750 CB 1.322 Z: 18 31.051 2.060 0.569 0.931 1.000 0.824 CA 1.628 18 residues pruned to eliminate duplicates Z: 13 23.699 2.168 0.755 0.824 0.917 0.583 CB 1.481 13 residues pruned to eliminate duplicates Z: 9 13.734 1.948 1.109 0.716 0.750 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 13 21.113 2.121 0.353 0.847 1.000 0.833 CA 1.576 13 residues pruned to eliminate duplicates Z: 13 20.075 1.931 0.832 0.737 0.917 0.583 CA 1.444 13 residues pruned to eliminate duplicates Z: 59 55.467 2.192 0.918 0.557 0.983 0.724 CA 1.668 59 residues pruned to eliminate duplicates Z: 17 26.132 2.188 0.944 0.761 0.875 0.812 CA 1.392 17 residues pruned to eliminate duplicates Z: 6 7.314 1.839 0.573 0.565 0.800 0.800 CB 1.327 Z: 15 46.449 2.378 1.253 0.938 1.000 0.571 CA 1.611 15 residues pruned to eliminate duplicates Z: 19 44.377 2.207 1.061 0.864 1.000 0.889 CA 1.687 20 residues pruned to eliminate duplicates Z: 18 33.056 2.187 0.941 0.836 1.000 0.882 CA 1.414 18 residues pruned to eliminate duplicates Z: 103 81.631 2.283 1.092 0.553 0.971 0.647 CB 1.656 103 residues pruned to eliminate duplicates Z: 18 41.012 2.276 1.049 0.887 1.000 0.588 CB 1.537 18 residues pruned to eliminate duplicates Z: 18 33.228 2.184 0.881 0.924 0.882 0.706 CA 1.562 18 residues pruned to eliminate duplicates Z: 17 30.526 2.136 0.582 0.904 1.000 0.875 CA 1.608 17 residues pruned to eliminate duplicates Z: 15 22.326 1.853 0.766 0.799 1.000 0.714 CB 1.403 15 residues pruned to eliminate duplicates Z: 20 37.368 2.063 1.073 0.927 1.000 0.737 CB 1.405 20 residues pruned to eliminate duplicates Z: 8 5.475 1.712 1.257 0.409 0.714 0.571 CB 0.825 Z: 26 20.863 2.123 0.686 0.415 0.880 0.640 CB 1.448 26 residues pruned to eliminate duplicates Z: 29 27.821 2.170 0.609 0.602 0.857 0.679 CA 1.595 29 residues pruned to eliminate duplicates Z: 18 40.031 2.249 1.290 0.884 0.941 0.882 CB 1.447 18 residues pruned to eliminate duplicates Z: 84 47.109 2.187 0.756 0.495 0.916 0.639 CB 1.478 84 residues pruned to eliminate duplicates Z: 13 24.384 2.209 1.005 0.877 0.917 0.583 CB 1.259 13 residues pruned to eliminate duplicates Z: 50 59.693 2.323 1.060 0.567 0.959 0.714 CB 1.741 50 residues pruned to eliminate duplicates Z: 18 31.420 2.172 0.846 0.885 0.824 0.647 CB 1.666 18 residues pruned to eliminate duplicates Z: 18 31.175 2.163 0.848 0.898 0.941 0.824 CA 1.438 18 residues pruned to eliminate duplicates Z: 13 27.946 2.219 1.095 0.863 1.000 0.667 CB 1.274 13 residues pruned to eliminate duplicates Z: 58 57.434 2.197 1.010 0.553 0.965 0.667 CA 1.695 58 residues pruned to eliminate duplicates Z: 12 35.468 2.271 0.880 0.924 1.000 0.727 CA 1.759 12 residues pruned to eliminate duplicates Z: 41 35.435 2.204 0.775 0.473 0.950 0.625 CB 1.549 41 residues pruned to eliminate duplicates Z: 60 51.596 2.298 0.857 0.522 0.949 0.610 CB 1.624 60 residues pruned to eliminate duplicates Z: 47 31.188 2.138 0.793 0.428 0.913 0.630 CB 1.416 47 residues pruned to eliminate duplicates Z: 9 10.669 1.818 0.591 0.555 0.875 0.500 CB 1.413 Z: 84 70.777 2.253 0.998 0.595 0.952 0.699 CB 1.656 84 residues pruned to eliminate duplicates Z: 77 41.140 2.148 0.735 0.492 0.908 0.579 CB 1.406 77 residues pruned to eliminate duplicates Z: 15 19.620 1.858 0.548 0.814 1.000 0.571 CA 1.388 15 residues pruned to eliminate duplicates Z: 20 36.068 2.062 0.907 0.886 1.000 0.842 CB 1.518 20 residues pruned to eliminate duplicates Z: 81 72.588 2.233 1.057 0.595 0.938 0.625 CB 1.720 84 residues pruned to eliminate duplicates Z: 17 44.581 2.389 1.182 0.919 1.000 0.812 CA 1.506 17 residues pruned to eliminate duplicates Z: 19 33.830 2.077 0.784 0.895 1.000 0.944 CB 1.543 19 residues pruned to eliminate duplicates Z: 48 61.722 2.364 1.021 0.582 0.979 0.702 CA 1.780 48 residues pruned to eliminate duplicates Z: 85 66.818 2.209 0.978 0.597 0.929 0.667 CB 1.638 84 residues pruned to eliminate duplicates Z: 9 5.892 1.698 0.805 0.298 0.750 0.500 N 1.136 Z: 17 38.699 2.144 1.098 0.909 0.938 0.625 CA 1.628 17 residues pruned to eliminate duplicates Z: 17 42.956 2.363 1.082 0.930 1.000 0.938 CA 1.526 17 residues pruned to eliminate duplicates Z: 17 12.041 1.826 0.699 0.499 0.750 0.562 CB 1.295 9 residues pruned to eliminate duplicates Z: 12 11.935 1.966 0.384 0.495 1.000 0.727 CB 1.330 Z: 18 25.872 2.078 0.362 0.924 1.000 0.941 CA 1.556 18 residues pruned to eliminate duplicates Z: 20 34.392 2.031 0.954 0.936 1.000 0.842 CB 1.384 20 residues pruned to eliminate duplicates Z: 20 35.903 2.053 0.971 0.896 1.000 0.895 CB 1.457 20 residues pruned to eliminate duplicates Z: 58 55.340 2.191 0.940 0.557 0.982 0.684 CB 1.662 58 residues pruned to eliminate duplicates Z: 10 4.708 1.899 -0.225 0.472 1.000 0.667 CB 1.097 Z: 45 29.100 2.047 0.718 0.417 0.932 0.545 CB 1.460 45 residues pruned to eliminate duplicates Z: 105 77.824 2.292 1.028 0.546 0.933 0.663 CB 1.683 105 residues pruned to eliminate duplicates Z: 13 34.564 2.266 1.040 0.925 1.000 0.917 CB 1.515 13 residues pruned to eliminate duplicates Z: 27 24.668 2.112 0.791 0.481 0.808 0.423 CA 1.615 27 residues pruned to eliminate duplicates Z: 18 37.923 2.239 0.817 0.885 1.000 0.882 CB 1.633 18 residues pruned to eliminate duplicates Z: 67 75.442 2.279 1.134 0.633 0.955 0.606 CA 1.766 67 residues pruned to eliminate duplicates Z: 9 10.863 2.050 0.285 0.660 0.875 0.750 CB 1.437 8 residues pruned to eliminate duplicates Z: 146 85.551 2.284 0.954 0.544 0.938 0.641 CB 1.625 145 residues pruned to eliminate duplicates Z: 12 24.311 2.204 0.422 0.907 1.000 0.818 CA 1.662 12 residues pruned to eliminate duplicates Z: 11 6.517 1.739 0.516 0.461 0.900 0.400 CB 0.903 11 residues pruned to eliminate duplicates Z: 17 15.735 1.831 1.105 0.487 0.750 0.688 CB 1.378 17 residues pruned to eliminate duplicates Z: 47 32.873 2.192 0.846 0.469 0.913 0.565 CB 1.354 47 residues pruned to eliminate duplicates Z: 17 27.111 2.172 0.468 0.921 1.000 0.812 CA 1.496 17 residues pruned to eliminate duplicates Z: 46 38.892 2.150 1.016 0.486 0.933 0.689 CB 1.453 46 residues pruned to eliminate duplicates Z: 6 7.376 1.651 0.637 0.627 1.000 0.600 CB 1.083 Z: 83 77.242 2.336 1.022 0.589 0.951 0.659 CB 1.744 83 residues pruned to eliminate duplicates Z: 55 57.831 2.220 1.145 0.529 0.944 0.704 CB 1.702 50 residues pruned to eliminate duplicates Z: 16 38.066 2.311 1.070 0.910 1.000 0.933 CA 1.457 16 residues pruned to eliminate duplicates Z: 36 27.763 2.122 0.724 0.449 0.971 0.600 CB 1.392 36 residues pruned to eliminate duplicates Z: 97 59.270 2.244 0.862 0.546 0.896 0.646 CB 1.545 97 residues pruned to eliminate duplicates Z: 9 10.459 1.840 0.931 0.667 0.750 0.750 CB 1.188 9 residues pruned to eliminate duplicates Z: 21 38.210 2.227 1.414 0.430 0.950 0.750 CA 1.799 21 residues pruned to eliminate duplicates Z: 51 46.314 2.243 0.938 0.544 0.880 0.620 CB 1.639 51 residues pruned to eliminate duplicates Z: 6 10.230 1.679 0.738 0.788 1.000 0.600 CA 1.217 7 residues pruned to eliminate duplicates Z: 18 49.214 2.283 1.367 0.899 1.000 0.588 CB 1.578 18 residues pruned to eliminate duplicates Z: 13 28.924 2.209 0.993 0.886 0.917 0.750 CB 1.492 13 residues pruned to eliminate duplicates Z: 88 50.359 2.150 0.822 0.466 0.954 0.586 CB 1.496 88 residues pruned to eliminate duplicates Z: 7 4.242 1.756 -0.136 0.679 0.833 0.833 CB 1.163 Z: 58 58.718 2.227 1.062 0.554 0.947 0.649 CB 1.696 58 residues pruned to eliminate duplicates Z: 9 4.241 1.527 0.223 0.761 0.750 0.500 CB 0.849 9 residues pruned to eliminate duplicates Z: 57 59.079 2.197 1.176 0.511 0.946 0.607 CB 1.727 57 residues pruned to eliminate duplicates Z: 47 48.818 2.192 0.876 0.566 0.957 0.783 CA 1.716 48 residues pruned to eliminate duplicates Z: 9 8.492 1.559 0.403 0.878 1.000 0.875 CB 0.996 5 residues pruned to eliminate duplicates Z: 20 28.497 2.024 0.616 0.907 1.000 0.947 CB 1.420 20 residues pruned to eliminate duplicates Z: 14 21.692 1.906 0.586 0.826 1.000 0.769 N 1.501 14 residues pruned to eliminate duplicates Z: 9 4.602 1.762 0.553 0.328 0.750 0.250 CB 0.958 9 residues pruned to eliminate duplicates Z: 45 30.830 2.133 0.891 0.482 0.841 0.591 CB 1.396 45 residues pruned to eliminate duplicates Z: 60 53.208 2.161 1.001 0.538 0.932 0.610 CB 1.655 60 residues pruned to eliminate duplicates Z: 7 5.814 1.574 0.290 0.766 0.833 0.667 O 1.108 7 residues pruned to eliminate duplicates Z: 12 19.144 2.089 0.437 0.865 1.000 0.818 CA 1.409 12 residues pruned to eliminate duplicates Z: 26 20.929 2.073 0.594 0.428 0.960 0.680 CB 1.422 26 residues pruned to eliminate duplicates Z: 19 28.032 2.108 0.800 0.591 0.944 0.611 CB 1.690 19 residues pruned to eliminate duplicates Z: 14 27.797 2.022 0.744 0.852 1.000 0.846 CB 1.617 14 residues pruned to eliminate duplicates Z: 33 39.572 2.215 1.108 0.582 0.844 0.594 CB 1.642 33 residues pruned to eliminate duplicates Z: 18 34.540 2.165 1.012 0.907 1.000 0.765 CB 1.367 18 residues pruned to eliminate duplicates Z: 20 35.223 2.056 0.828 0.876 1.000 0.895 CA 1.563 19 residues pruned to eliminate duplicates Z: 49 50.395 2.267 0.961 0.594 0.917 0.729 CA 1.632 49 residues pruned to eliminate duplicates Z: 11 26.016 2.197 0.610 0.885 1.000 0.800 CA 1.679 11 residues pruned to eliminate duplicates Z: 46 36.980 2.190 0.953 0.492 0.933 0.533 CB 1.393 46 residues pruned to eliminate duplicates Z: 105 75.150 2.309 0.974 0.526 0.933 0.635 CB 1.690 105 residues pruned to eliminate duplicates Z: 18 37.680 2.138 0.990 0.925 0.941 0.588 CA 1.602 18 residues pruned to eliminate duplicates Z: 78 43.996 2.160 0.745 0.480 0.961 0.649 CB 1.412 78 residues pruned to eliminate duplicates Z: 9 11.044 1.961 0.503 0.642 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 18 17.770 1.993 0.645 0.344 0.941 0.412 CB 1.655 18 residues pruned to eliminate duplicates Z: 47 69.301 2.327 1.314 0.610 0.957 0.717 CA 1.787 55 residues pruned to eliminate duplicates Z: 18 46.756 2.236 1.146 0.942 0.941 0.765 CB 1.741 18 residues pruned to eliminate duplicates Z: 17 42.243 2.229 0.979 0.918 1.000 0.312 CB 1.689 17 residues pruned to eliminate duplicates Z: 8 15.564 1.829 1.187 0.631 0.857 0.857 O 1.518 Z: 85 66.482 2.249 0.904 0.583 0.929 0.631 CB 1.685 85 residues pruned to eliminate duplicates Z: 104 81.139 2.331 1.011 0.554 0.942 0.660 CB 1.719 102 residues pruned to eliminate duplicates Z: 111 73.930 2.255 0.993 0.524 0.936 0.673 CB 1.637 111 residues pruned to eliminate duplicates Z: 44 25.525 2.082 0.671 0.420 0.860 0.605 CB 1.413 44 residues pruned to eliminate duplicates Z: 9 6.867 1.558 0.677 0.676 0.750 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 40 30.263 2.130 0.862 0.566 0.846 0.436 CB 1.355 52 residues pruned to eliminate duplicates Z: 16 49.914 2.366 1.491 0.885 1.000 0.800 CA 1.579 16 residues pruned to eliminate duplicates Z: 17 45.662 2.204 1.155 0.910 1.000 0.750 CB 1.705 17 residues pruned to eliminate duplicates Z: 7 3.598 1.652 0.280 0.405 0.833 0.833 O 0.920 Z: 90 67.516 2.166 1.065 0.599 0.910 0.562 CB 1.600 90 residues pruned to eliminate duplicates Z: 15 30.250 2.205 1.274 0.501 0.929 0.714 CB 1.735 15 residues pruned to eliminate duplicates Z: 18 39.690 2.254 0.740 0.934 1.000 0.941 CB 1.712 18 residues pruned to eliminate duplicates Z: 21 12.928 1.835 0.552 0.371 0.900 0.600 CB 1.295 21 residues pruned to eliminate duplicates Z: 6 2.032 1.741 -0.117 0.295 0.800 0.600 CB 0.929 Z: 8 8.041 1.783 0.608 0.578 0.714 0.714 CB 1.377 Z: 59 53.575 2.179 0.966 0.528 0.948 0.603 CA 1.685 59 residues pruned to eliminate duplicates Z: 40 31.810 2.130 0.714 0.564 0.846 0.590 CB 1.549 40 residues pruned to eliminate duplicates Z: 32 20.844 2.093 0.623 0.352 0.935 0.484 CB 1.383 32 residues pruned to eliminate duplicates Z: 60 53.558 2.165 0.979 0.541 0.949 0.678 CB 1.648 60 residues pruned to eliminate duplicates Z: 89 71.276 2.260 0.926 0.576 0.943 0.636 CB 1.720 89 residues pruned to eliminate duplicates Z: 18 35.822 2.273 0.930 0.902 1.000 0.824 CA 1.412 18 residues pruned to eliminate duplicates Z: 84 76.394 2.261 1.109 0.611 0.952 0.687 CB 1.663 80 residues pruned to eliminate duplicates Z: 8 2.774 1.656 0.134 0.229 0.571 0.429 C 1.339 7 residues pruned to eliminate duplicates Z: 11 8.759 2.027 0.442 0.422 0.800 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 73 64.333 2.265 1.028 0.596 0.931 0.625 CB 1.619 73 residues pruned to eliminate duplicates Z: 17 33.345 2.180 1.027 0.908 0.938 0.938 CA 1.429 17 residues pruned to eliminate duplicates Z: 16 29.385 2.176 0.578 0.906 1.000 0.933 CB 1.571 16 residues pruned to eliminate duplicates Z: 30 39.178 2.212 0.982 0.637 0.897 0.586 CB 1.627 30 residues pruned to eliminate duplicates Z: 8 3.583 1.661 0.064 0.305 0.857 0.571 CB 1.110 Z: 7 7.652 1.520 0.695 0.734 0.833 0.500 CA 1.179 7 residues pruned to eliminate duplicates Z: 13 25.621 1.977 0.961 0.878 1.000 0.417 CA 1.385 13 residues pruned to eliminate duplicates Z: 36 20.136 1.965 0.577 0.439 0.829 0.543 CB 1.411 36 residues pruned to eliminate duplicates Z: 79 69.076 2.295 0.915 0.578 0.949 0.667 CA 1.740 79 residues pruned to eliminate duplicates Z: 11 22.822 2.057 0.666 0.869 1.000 0.900 CA 1.538 11 residues pruned to eliminate duplicates Z: 21 33.869 2.098 0.926 0.789 0.950 0.550 CB 1.531 21 residues pruned to eliminate duplicates Z: 6 4.451 1.700 -0.096 0.629 0.800 0.600 C 1.434 Z: 26 20.988 1.942 0.583 0.442 0.960 0.600 CB 1.511 26 residues pruned to eliminate duplicates Z: 7 3.371 1.470 0.479 0.427 0.667 0.500 N 1.025 Z: 18 29.718 2.188 0.681 0.924 0.941 0.706 CB 1.463 18 residues pruned to eliminate duplicates Z: 28 9.743 1.688 0.342 0.367 0.815 0.481 CB 1.172 17 residues pruned to eliminate duplicates Z: 9 15.146 1.758 0.751 0.825 1.000 0.500 CB 1.313 9 residues pruned to eliminate duplicates Z: 7 3.546 1.357 -0.062 0.536 1.000 0.500 CA 1.099 Z: 139 78.268 2.269 0.950 0.525 0.906 0.674 CB 1.623 139 residues pruned to eliminate duplicates Z: 11 17.199 1.933 0.772 0.618 0.900 0.600 CA 1.578 11 residues pruned to eliminate duplicates Z: 9 6.638 1.841 0.033 0.469 1.000 0.375 N 1.274 10 residues pruned to eliminate duplicates 8 1.949 1.421 0.275 0.249 0.571 0.571 CB 0.950 ? Z: 7 9.878 1.564 0.842 0.715 1.000 0.500 CA 1.152 Z: 11 12.942 1.769 0.792 0.696 0.900 0.700 CB 1.199 11 residues pruned to eliminate duplicates Z: 19 35.731 2.172 0.841 0.892 0.944 0.778 CB 1.601 19 residues pruned to eliminate duplicates Z: 13 33.687 2.215 1.160 0.940 1.000 0.583 CB 1.412 13 residues pruned to eliminate duplicates Z: 57 51.569 2.211 0.957 0.520 0.929 0.607 CB 1.682 57 residues pruned to eliminate duplicates Z: 8 3.041 1.845 0.050 0.477 0.714 0.571 CB 0.850 Z: 6 4.064 1.576 0.041 0.467 1.000 0.800 N 1.145 Z: 19 43.176 2.107 1.125 0.930 1.000 0.889 CB 1.590 20 residues pruned to eliminate duplicates Z: 10 18.189 2.070 0.671 0.692 1.000 0.667 CB 1.471 Z: 142 89.503 2.280 1.046 0.560 0.936 0.546 CB 1.628 142 residues pruned to eliminate duplicates Z: 14 27.767 2.095 0.992 0.904 1.000 0.769 CB 1.315 14 residues pruned to eliminate duplicates Z: 37 27.610 2.124 0.682 0.406 0.944 0.583 CB 1.505 37 residues pruned to eliminate duplicates Z: 19 45.442 2.170 1.130 0.908 1.000 0.833 CB 1.646 20 residues pruned to eliminate duplicates Z: 9 7.718 1.591 0.856 0.659 0.625 0.625 O 1.276 9 residues pruned to eliminate duplicates Z: 49 28.322 2.056 0.855 0.418 0.833 0.521 CB 1.401 49 residues pruned to eliminate duplicates Z: 7 3.479 1.739 0.556 0.283 0.667 0.500 CB 1.005 Z: 35 21.579 2.142 0.551 0.367 0.882 0.588 CB 1.457 35 residues pruned to eliminate duplicates Z: 7 2.606 1.383 0.501 0.271 0.667 0.500 O 0.996 Z: 6 7.177 1.492 0.472 0.777 1.000 0.800 CB 1.145 Z: 9 4.334 1.854 0.576 0.345 0.750 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 58 55.916 2.198 0.997 0.563 0.947 0.684 CA 1.675 58 residues pruned to eliminate duplicates Z: 11 7.831 1.735 0.597 0.473 0.900 0.500 CB 1.021 Z: 8 8.220 1.693 0.181 0.756 0.857 0.714 CB 1.444 Z: 14 6.593 1.540 0.205 0.458 0.846 0.538 CB 1.215 7 residues pruned to eliminate duplicates Z: 8 10.244 1.981 0.292 0.416 1.000 0.429 CA 1.651 8 residues pruned to eliminate duplicates Z: 15 28.649 2.232 0.896 0.806 0.929 0.571 CA 1.492 15 residues pruned to eliminate duplicates Z: 7 4.974 1.574 0.008 0.512 1.000 0.667 CB 1.265 Z: 50 49.781 2.208 0.843 0.616 0.939 0.673 CB 1.668 50 residues pruned to eliminate duplicates Z: 13 20.970 2.218 0.776 0.505 1.000 0.500 CB 1.529 13 residues pruned to eliminate duplicates Z: 7 4.060 1.474 0.714 0.443 0.667 0.500 N 1.043 Z: 10 7.806 1.772 0.659 0.547 0.778 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 6 7.412 1.480 0.430 0.759 1.000 0.600 C 1.244 6 residues pruned to eliminate duplicates Z: 18 45.373 2.159 1.144 0.911 1.000 0.882 CA 1.685 18 residues pruned to eliminate duplicates Z: 17 23.663 2.101 0.916 0.822 0.750 0.625 CA 1.482 17 residues pruned to eliminate duplicates Z: 36 46.323 2.300 0.796 0.655 1.000 0.714 CA 1.640 36 residues pruned to eliminate duplicates Z: 44 46.452 2.251 1.002 0.558 0.860 0.558 CA 1.726 45 residues pruned to eliminate duplicates Z: 20 31.435 2.053 0.611 0.897 1.000 0.789 CB 1.561 20 residues pruned to eliminate duplicates Z: 40 46.628 2.176 1.184 0.591 0.897 0.641 CB 1.604 40 residues pruned to eliminate duplicates Z: 19 27.552 2.018 0.698 0.685 0.944 0.667 CB 1.692 19 residues pruned to eliminate duplicates Z: 133 72.596 2.207 0.946 0.504 0.909 0.583 CB 1.611 133 residues pruned to eliminate duplicates Z: 17 40.080 2.206 0.963 0.922 1.000 0.875 CA 1.627 17 residues pruned to eliminate duplicates Z: 10 10.957 2.055 0.218 0.554 1.000 0.778 CB 1.384 10 residues pruned to eliminate duplicates Z: 19 45.357 2.156 1.052 0.944 1.000 0.500 CA 1.674 19 residues pruned to eliminate duplicates Z: 18 42.859 2.166 1.057 0.906 1.000 0.882 CA 1.659 18 residues pruned to eliminate duplicates Z: 6 7.562 1.769 0.630 0.426 1.000 0.800 CA 1.267 12 residues pruned to eliminate duplicates Z: 12 34.038 2.342 1.166 0.879 0.818 0.545 CB 1.792 12 residues pruned to eliminate duplicates Z: 9 10.585 1.896 0.698 0.420 0.875 0.500 CB 1.443 9 residues pruned to eliminate duplicates Z: 31 23.004 2.031 0.641 0.398 0.933 0.500 CB 1.503 31 residues pruned to eliminate duplicates Z: 6 8.503 1.856 0.528 0.624 1.000 1.000 CB 1.193 5 residues pruned to eliminate duplicates Z: 42 21.950 1.869 0.607 0.452 0.902 0.610 CB 1.329 42 residues pruned to eliminate duplicates Z: 6 6.525 1.698 0.653 0.633 0.800 0.800 O 1.147 Z: 49 68.121 2.319 1.309 0.598 0.958 0.771 CB 1.745 49 residues pruned to eliminate duplicates Z: 16 23.287 2.117 0.853 0.794 0.800 0.733 CA 1.481 16 residues pruned to eliminate duplicates Z: 9 6.086 1.755 0.583 0.390 0.750 0.750 CB 1.160 9 residues pruned to eliminate duplicates Z: 19 25.223 2.041 0.665 0.661 0.889 0.889 CA 1.696 19 residues pruned to eliminate duplicates Z: 36 19.678 1.969 0.544 0.461 0.829 0.457 CB 1.373 36 residues pruned to eliminate duplicates Z: 9 9.456 1.664 0.634 0.690 0.875 0.750 CA 1.181 Z: 66 54.235 2.214 0.953 0.525 0.892 0.585 CA 1.702 66 residues pruned to eliminate duplicates Z: 24 26.600 2.043 0.901 0.476 0.957 0.609 CB 1.529 24 residues pruned to eliminate duplicates Z: 43 29.821 2.111 0.788 0.414 0.929 0.619 CB 1.437 43 residues pruned to eliminate duplicates Z: 19 39.303 2.155 1.066 0.853 1.000 0.778 CB 1.538 19 residues pruned to eliminate duplicates Z: 37 46.969 2.281 0.940 0.632 0.972 0.694 CA 1.607 37 residues pruned to eliminate duplicates Z: 19 37.687 2.094 0.990 0.901 1.000 0.778 CB 1.522 19 residues pruned to eliminate duplicates Z: 22 27.037 2.174 0.799 0.532 0.952 0.714 CB 1.536 22 residues pruned to eliminate duplicates Z: 11 12.363 1.924 0.517 0.526 0.900 0.700 CB 1.450 11 residues pruned to eliminate duplicates Z: 37 33.577 2.042 0.786 0.557 0.917 0.667 CB 1.583 37 residues pruned to eliminate duplicates Z: 19 40.019 2.089 0.957 0.921 1.000 1.000 CB 1.624 19 residues pruned to eliminate duplicates Z: 8 6.026 1.580 0.365 0.877 1.000 0.857 CB 0.767 Z: 16 13.864 1.755 0.756 0.496 0.933 0.733 CB 1.250 16 residues pruned to eliminate duplicates Z: 48 63.995 2.332 1.185 0.583 0.936 0.702 CA 1.807 48 residues pruned to eliminate duplicates Z: 12 17.218 1.958 0.635 0.827 0.909 0.455 CB 1.345 12 residues pruned to eliminate duplicates Z: 9 16.605 2.170 1.094 0.507 0.750 0.500 CB 1.711 9 residues pruned to eliminate duplicates Z: 17 19.968 2.125 0.676 0.413 1.000 0.625 CB 1.535 17 residues pruned to eliminate duplicates Z: 8 4.332 1.731 0.162 0.694 0.857 0.857 CB 0.796 6 residues pruned to eliminate duplicates Z: 9 7.043 1.593 0.877 0.387 0.750 0.625 CB 1.252 Z: 17 24.193 2.034 1.076 0.596 0.812 0.625 CB 1.609 17 residues pruned to eliminate duplicates Z: 56 53.138 2.153 0.973 0.532 0.982 0.673 CA 1.664 56 residues pruned to eliminate duplicates Z: 65 37.916 2.124 0.696 0.449 0.922 0.594 CB 1.505 65 residues pruned to eliminate duplicates Z: 59 54.357 2.162 0.995 0.550 0.948 0.638 CB 1.662 59 residues pruned to eliminate duplicates Z: 8 5.005 1.459 0.841 0.295 1.000 0.429 N 0.886 Z: 22 34.087 2.067 1.010 0.758 0.952 0.619 CB 1.495 22 residues pruned to eliminate duplicates Z: 18 12.839 1.916 0.646 0.328 0.941 0.529 CB 1.267 18 residues pruned to eliminate duplicates Z: 7 6.146 1.673 0.300 0.553 1.000 0.833 CB 1.095 Z: 19 29.266 2.098 0.620 0.902 0.944 0.611 CA 1.533 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 38.410 2.149 1.093 0.899 1.000 0.833 CB 1.439 19 residues pruned to eliminate duplicates Z: 20 48.007 2.291 1.237 0.781 1.000 0.737 CB 1.678 19 residues pruned to eliminate duplicates Z: 19 40.334 2.187 1.190 0.871 0.944 0.778 CB 1.533 19 residues pruned to eliminate duplicates Z: 21 40.693 2.199 1.094 0.734 1.000 0.650 CB 1.602 21 residues pruned to eliminate duplicates Z: 20 42.598 2.281 1.136 0.781 0.947 0.789 CB 1.653 20 residues pruned to eliminate duplicates Z: 21 38.271 2.137 1.196 0.732 0.950 0.750 CB 1.558 21 residues pruned to eliminate duplicates Z: 22 36.483 2.150 1.173 0.698 0.952 0.667 CB 1.494 22 residues pruned to eliminate duplicates Z: 21 41.419 2.195 1.114 0.731 1.000 0.700 CB 1.621 21 residues pruned to eliminate duplicates Z: 20 43.402 2.268 1.229 0.765 0.947 0.789 CB 1.644 20 residues pruned to eliminate duplicates Z: 22 32.817 2.087 1.022 0.706 0.952 0.810 CA 1.477 22 residues pruned to eliminate duplicates Z: 20 46.817 2.258 1.195 0.768 1.000 0.789 CB 1.708 20 residues pruned to eliminate duplicates Z: 20 43.730 2.275 1.104 0.787 0.947 0.895 CB 1.718 20 residues pruned to eliminate duplicates Z: 21 40.548 2.167 1.078 0.737 1.000 0.850 CA 1.628 21 residues pruned to eliminate duplicates Z: 25 31.581 2.058 1.048 0.636 0.875 0.667 CA 1.539 25 residues pruned to eliminate duplicates Z: 20 42.463 2.270 1.113 0.789 0.947 0.789 CB 1.664 20 residues pruned to eliminate duplicates Z: 19 45.605 2.242 1.057 0.888 1.000 0.944 CB 1.679 19 residues pruned to eliminate duplicates Z: 26 44.748 2.313 1.078 0.738 0.880 0.760 CA 1.708 26 residues pruned to eliminate duplicates Z: 32 39.864 2.264 0.947 0.615 0.871 0.742 CA 1.673 32 residues pruned to eliminate duplicates Z: 42 32.263 1.970 0.903 0.573 0.878 0.610 CB 1.427 42 residues pruned to eliminate duplicates Z: 28 47.319 2.283 1.159 0.695 0.889 0.593 CA 1.740 28 residues pruned to eliminate duplicates Z: 27 44.136 2.282 0.936 0.740 0.923 0.692 CB 1.712 27 residues pruned to eliminate duplicates Z: 83 75.356 2.263 1.024 0.617 0.951 0.720 CB 1.709 90 residues pruned to eliminate duplicates Z: 18 42.857 2.339 1.299 0.795 0.882 0.706 CA 1.691 18 residues pruned to eliminate duplicates Z: 83 68.722 2.254 0.972 0.610 0.927 0.683 CA 1.660 83 residues pruned to eliminate duplicates Z: 83 69.570 2.263 0.965 0.585 0.939 0.622 CB 1.696 83 residues pruned to eliminate duplicates Z: 85 69.621 2.234 0.964 0.590 0.940 0.667 CA 1.689 85 residues pruned to eliminate duplicates Z: 82 70.972 2.274 0.967 0.605 0.938 0.704 CB 1.701 82 residues pruned to eliminate duplicates Z: 17 42.049 2.273 1.091 0.892 0.938 0.625 CA 1.696 17 residues pruned to eliminate duplicates Z: 85 65.637 2.231 0.986 0.570 0.917 0.702 CB 1.647 85 residues pruned to eliminate duplicates Z: 75 71.875 2.279 1.018 0.621 0.932 0.662 CB 1.739 75 residues pruned to eliminate duplicates Z: 84 65.127 2.236 0.934 0.562 0.928 0.614 CB 1.679 84 residues pruned to eliminate duplicates Z: 86 67.213 2.239 0.981 0.578 0.929 0.600 CB 1.640 86 residues pruned to eliminate duplicates Z: 79 62.599 2.262 0.945 0.577 0.897 0.654 CB 1.666 79 residues pruned to eliminate duplicates Z: 30 46.164 2.276 1.131 0.666 0.931 0.517 CB 1.627 30 residues pruned to eliminate duplicates Z: 38 50.173 2.270 1.149 0.625 0.919 0.730 CA 1.636 38 residues pruned to eliminate duplicates Z: 15 47.868 2.378 1.481 0.878 0.929 0.429 CA 1.695 15 residues pruned to eliminate duplicates Z: 76 72.733 2.302 1.026 0.605 0.947 0.653 CB 1.722 76 residues pruned to eliminate duplicates Z: 73 75.541 2.317 1.003 0.641 0.944 0.708 CB 1.780 73 residues pruned to eliminate duplicates Z: 83 72.529 2.255 1.053 0.597 0.927 0.610 CB 1.701 83 residues pruned to eliminate duplicates Z: 73 59.036 2.236 0.903 0.551 0.917 0.556 CB 1.697 73 residues pruned to eliminate duplicates Z: 82 72.082 2.235 0.981 0.602 0.963 0.691 CA 1.705 82 residues pruned to eliminate duplicates Z: 50 56.269 2.280 1.001 0.540 0.959 0.653 CB 1.766 50 residues pruned to eliminate duplicates Z: 75 70.948 2.270 0.987 0.599 0.959 0.608 CB 1.734 75 residues pruned to eliminate duplicates Z: 60 54.567 2.175 0.987 0.543 0.949 0.661 CB 1.661 60 residues pruned to eliminate duplicates Z: 83 74.336 2.260 1.022 0.612 0.939 0.634 CB 1.720 83 residues pruned to eliminate duplicates Z: 57 50.121 2.211 0.919 0.524 0.929 0.625 CA 1.661 57 residues pruned to eliminate duplicates Z: 61 51.891 2.168 0.883 0.531 0.950 0.717 CB 1.675 61 residues pruned to eliminate duplicates Z: 62 45.836 2.156 0.783 0.488 0.934 0.590 CB 1.653 62 residues pruned to eliminate duplicates Z: 57 54.107 2.218 0.876 0.564 0.982 0.750 CA 1.663 57 residues pruned to eliminate duplicates Z: 78 52.153 2.140 0.851 0.472 0.935 0.558 CA 1.651 78 residues pruned to eliminate duplicates Z: 81 69.794 2.247 0.931 0.605 0.950 0.688 CA 1.712 81 residues pruned to eliminate duplicates Z: 7 3.827 1.781 0.537 0.242 0.667 0.333 CA 1.153 7 residues pruned to eliminate duplicates Z: 59 52.412 2.192 0.874 0.525 0.966 0.655 CA 1.693 59 residues pruned to eliminate duplicates Z: 52 53.063 2.258 0.880 0.534 0.980 0.627 CA 1.727 52 residues pruned to eliminate duplicates Z: 76 72.072 2.282 1.027 0.602 0.933 0.653 CB 1.749 76 residues pruned to eliminate duplicates Z: 76 75.997 2.299 1.063 0.602 0.973 0.720 CA 1.725 76 residues pruned to eliminate duplicates Z: 74 67.113 2.274 0.967 0.590 0.918 0.521 CB 1.755 74 residues pruned to eliminate duplicates Z: 52 51.148 2.240 0.965 0.531 0.922 0.686 CA 1.714 52 residues pruned to eliminate duplicates Z: 59 53.486 2.196 0.928 0.545 0.966 0.690 CB 1.644 59 residues pruned to eliminate duplicates Z: 53 52.714 2.229 1.020 0.541 0.942 0.673 CB 1.655 53 residues pruned to eliminate duplicates Z: 52 57.890 2.250 1.035 0.531 0.980 0.529 CB 1.752 52 residues pruned to eliminate duplicates Z: 60 53.152 2.187 0.987 0.512 0.932 0.576 CA 1.688 60 residues pruned to eliminate duplicates Z: 72 66.627 2.233 1.042 0.579 0.930 0.676 CB 1.730 72 residues pruned to eliminate duplicates Z: 83 65.843 2.222 1.028 0.576 0.915 0.659 CB 1.640 83 residues pruned to eliminate duplicates Z: 60 55.657 2.183 1.043 0.532 0.932 0.593 CA 1.689 60 residues pruned to eliminate duplicates Z: 82 73.824 2.243 1.097 0.603 0.926 0.679 CB 1.708 82 residues pruned to eliminate duplicates Z: 79 67.056 2.257 1.051 0.590 0.910 0.551 CB 1.652 79 residues pruned to eliminate duplicates Z: 82 62.318 2.206 0.966 0.542 0.926 0.593 CB 1.655 82 residues pruned to eliminate duplicates Z: 81 72.936 2.251 1.122 0.598 0.925 0.588 CB 1.682 81 residues pruned to eliminate duplicates Z: 18 38.572 2.147 0.957 0.870 1.000 0.706 CA 1.625 18 residues pruned to eliminate duplicates Z: 82 79.187 2.281 1.089 0.607 0.963 0.568 CA 1.732 83 residues pruned to eliminate duplicates Z: 20 42.709 2.268 0.974 0.788 1.000 0.789 CB 1.699 20 residues pruned to eliminate duplicates Z: 60 55.385 2.181 0.943 0.547 0.966 0.610 CB 1.681 60 residues pruned to eliminate duplicates Z: 59 56.065 2.196 0.996 0.538 0.948 0.638 CB 1.706 59 residues pruned to eliminate duplicates Z: 81 73.737 2.256 1.086 0.587 0.938 0.675 CA 1.718 81 residues pruned to eliminate duplicates Z: 58 57.993 2.221 0.988 0.558 0.965 0.632 CA 1.705 58 residues pruned to eliminate duplicates Z: 81 73.102 2.262 1.044 0.579 0.950 0.600 CB 1.725 81 residues pruned to eliminate duplicates Z: 7 5.767 1.691 0.817 0.366 0.833 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 83 74.924 2.268 1.056 0.627 0.915 0.695 CB 1.721 83 residues pruned to eliminate duplicates Z: 58 58.085 2.211 1.030 0.560 0.965 0.649 CB 1.677 58 residues pruned to eliminate duplicates Z: 77 65.810 2.246 1.048 0.560 0.908 0.526 CB 1.705 77 residues pruned to eliminate duplicates Z: 60 55.278 2.198 1.012 0.547 0.932 0.627 CB 1.666 60 residues pruned to eliminate duplicates Z: 81 68.701 2.221 1.035 0.579 0.938 0.637 CB 1.680 81 residues pruned to eliminate duplicates Z: 83 64.909 2.215 1.007 0.554 0.915 0.683 CB 1.672 83 residues pruned to eliminate duplicates Z: 80 68.377 2.250 1.024 0.580 0.937 0.570 CB 1.670 80 residues pruned to eliminate duplicates Z: 9 9.669 1.788 0.725 0.573 0.875 0.750 CB 1.180 9 residues pruned to eliminate duplicates Z: 84 75.632 2.245 1.132 0.602 0.952 0.614 CB 1.653 84 residues pruned to eliminate duplicates Z: 59 49.079 2.149 1.006 0.530 0.914 0.638 CB 1.589 59 residues pruned to eliminate duplicates Z: 8 12.014 1.850 0.754 0.512 1.000 0.714 CA 1.383 8 residues pruned to eliminate duplicates Z: 18 13.688 1.781 0.790 0.419 0.882 0.706 CB 1.284 18 residues pruned to eliminate duplicates Z: 61 52.335 2.182 0.972 0.545 0.900 0.567 CB 1.670 61 residues pruned to eliminate duplicates Z: 9 5.232 1.603 0.707 0.377 0.750 0.500 CB 1.028 9 residues pruned to eliminate duplicates Z: 7 6.106 1.667 0.423 0.474 0.833 0.667 CB 1.295 9 residues pruned to eliminate duplicates Z: 7 5.561 1.333 0.485 0.547 1.000 0.667 N 1.095 5 residues pruned to eliminate duplicates Z: 6 5.012 1.765 1.333 0.331 0.600 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 29 32.454 2.040 0.963 0.619 0.893 0.679 CB 1.533 29 residues pruned to eliminate duplicates Z: 16 13.669 1.893 0.930 0.567 0.867 0.600 CB 1.044 16 residues pruned to eliminate duplicates Z: 25 26.008 2.109 0.770 0.628 0.875 0.750 CB 1.441 25 residues pruned to eliminate duplicates Z: 12 16.305 1.948 0.982 0.599 0.909 0.727 CB 1.275 12 residues pruned to eliminate duplicates Z: 12 14.935 1.974 0.735 0.571 0.909 0.636 CB 1.350 10 residues pruned to eliminate duplicates Z: 14 26.253 2.126 0.682 0.744 0.923 0.769 CA 1.773 14 residues pruned to eliminate duplicates Z: 20 24.906 2.049 0.582 0.628 0.947 0.632 CB 1.649 20 residues pruned to eliminate duplicates Z: 19 30.234 2.062 0.719 0.683 1.000 0.611 CB 1.698 19 residues pruned to eliminate duplicates Z: 19 27.815 2.047 0.723 0.662 0.944 0.722 CB 1.694 19 residues pruned to eliminate duplicates Z: 18 26.246 2.023 0.993 0.636 0.882 0.647 CA 1.575 18 residues pruned to eliminate duplicates Z: 20 25.679 1.954 0.891 0.643 0.895 0.579 CB 1.558 20 residues pruned to eliminate duplicates Z: 16 25.819 2.202 0.523 0.658 0.933 0.733 CA 1.839 16 residues pruned to eliminate duplicates Z: 19 27.301 2.068 0.631 0.655 1.000 0.611 CB 1.651 19 residues pruned to eliminate duplicates Z: 18 29.600 2.120 0.724 0.609 1.000 0.588 CA 1.770 18 residues pruned to eliminate duplicates Z: 18 32.133 2.152 0.824 0.643 1.000 0.706 CB 1.738 18 residues pruned to eliminate duplicates Z: 22 25.029 1.983 0.695 0.604 0.905 0.667 CB 1.626 22 residues pruned to eliminate duplicates Z: 19 28.278 1.999 0.759 0.643 1.000 0.778 CA 1.658 19 residues pruned to eliminate duplicates Z: 18 29.003 2.116 0.605 0.703 1.000 0.647 CA 1.722 18 residues pruned to eliminate duplicates Z: 20 24.907 1.955 0.674 0.744 0.895 0.842 CA 1.568 20 residues pruned to eliminate duplicates Z: 19 24.963 2.025 0.530 0.708 0.944 0.778 CA 1.665 19 residues pruned to eliminate duplicates Z: 22 32.053 2.093 0.892 0.733 0.905 0.667 CB 1.583 22 residues pruned to eliminate duplicates Z: 22 34.647 2.117 0.857 0.744 0.952 0.714 CB 1.623 22 residues pruned to eliminate duplicates Z: 22 32.661 2.093 0.836 0.731 0.952 0.714 CB 1.581 22 residues pruned to eliminate duplicates Z: 20 34.636 2.193 0.897 0.770 0.947 0.684 CB 1.587 20 residues pruned to eliminate duplicates Z: 22 34.953 2.112 0.899 0.744 0.952 0.762 CB 1.605 22 residues pruned to eliminate duplicates Z: 21 33.108 2.136 0.856 0.729 0.950 0.700 CB 1.599 21 residues pruned to eliminate duplicates Z: 20 32.856 2.169 0.863 0.755 0.947 0.895 CB 1.569 20 residues pruned to eliminate duplicates Z: 81 65.197 2.154 0.992 0.586 0.950 0.600 CB 1.646 78 residues pruned to eliminate duplicates Z: 19 40.585 2.137 1.084 0.919 1.000 1.000 CB 1.514 19 residues pruned to eliminate duplicates Z: 22 32.229 2.092 0.867 0.740 0.905 0.714 CB 1.605 22 residues pruned to eliminate duplicates Z: 21 39.950 2.154 1.027 0.772 1.000 0.550 CB 1.609 21 residues pruned to eliminate duplicates Z: 22 36.273 2.095 0.887 0.749 1.000 0.762 CB 1.604 22 residues pruned to eliminate duplicates Z: 21 35.345 2.138 0.876 0.784 0.950 0.750 CB 1.615 21 residues pruned to eliminate duplicates Z: 22 35.837 2.104 0.973 0.746 0.952 0.762 CB 1.588 22 residues pruned to eliminate duplicates Z: 19 40.000 2.216 0.905 0.887 1.000 0.889 CB 1.610 19 residues pruned to eliminate duplicates Z: 21 40.475 2.122 0.995 0.882 1.000 0.800 CB 1.548 21 residues pruned to eliminate duplicates Z: 22 36.331 2.046 0.944 0.859 0.952 0.762 CB 1.540 22 residues pruned to eliminate duplicates Z: 56 35.284 2.175 0.765 0.467 0.927 0.618 CB 1.383 56 residues pruned to eliminate duplicates Z: 58 34.712 2.144 0.811 0.472 0.877 0.632 CB 1.389 58 residues pruned to eliminate duplicates Z: 30 41.317 2.255 0.838 0.640 1.000 0.690 CB 1.624 30 residues pruned to eliminate duplicates Z: 11 17.462 2.088 0.863 0.605 0.900 0.700 CB 1.428 11 residues pruned to eliminate duplicates Z: 6 6.139 1.660 0.544 0.368 1.000 0.800 C 1.235 6 residues pruned to eliminate duplicates Z: 132 72.043 2.235 0.883 0.534 0.931 0.626 CB 1.553 132 residues pruned to eliminate duplicates Z: 77 44.301 2.152 0.791 0.500 0.908 0.618 CB 1.452 77 residues pruned to eliminate duplicates Z: 148 80.914 2.256 0.891 0.542 0.939 0.646 CB 1.600 158 residues pruned to eliminate duplicates Z: 75 40.991 2.144 0.703 0.484 0.932 0.581 CB 1.422 75 residues pruned to eliminate duplicates Z: 149 86.549 2.230 0.946 0.563 0.959 0.689 CB 1.608 149 residues pruned to eliminate duplicates Z: 39 35.245 2.226 0.713 0.577 0.921 0.658 CB 1.512 39 residues pruned to eliminate duplicates Z: 32 29.508 2.188 0.695 0.594 0.839 0.710 CB 1.558 32 residues pruned to eliminate duplicates Z: 65 42.993 2.197 0.798 0.489 0.938 0.609 CB 1.467 65 residues pruned to eliminate duplicates Z: 40 30.422 2.122 0.761 0.514 0.872 0.641 CB 1.475 40 residues pruned to eliminate duplicates Z: 31 35.118 2.222 0.797 0.600 0.900 0.667 CB 1.623 31 residues pruned to eliminate duplicates Z: 40 38.367 2.219 0.897 0.578 0.923 0.538 CB 1.466 40 residues pruned to eliminate duplicates Z: 57 39.184 2.184 0.961 0.474 0.911 0.589 CB 1.378 57 residues pruned to eliminate duplicates Z: 45 22.154 2.075 0.746 0.355 0.864 0.477 CB 1.249 45 residues pruned to eliminate duplicates Z: 56 36.197 2.166 0.765 0.502 0.891 0.582 CB 1.431 56 residues pruned to eliminate duplicates Z: 57 38.457 2.178 0.794 0.486 0.946 0.607 CB 1.409 57 residues pruned to eliminate duplicates Z: 148 85.629 2.274 0.904 0.525 0.959 0.639 CB 1.658 148 residues pruned to eliminate duplicates Z: 74 44.698 2.188 0.764 0.484 0.918 0.616 CB 1.501 74 residues pruned to eliminate duplicates Z: 69 38.623 2.113 0.744 0.484 0.897 0.603 CB 1.440 69 residues pruned to eliminate duplicates Z: 40 35.368 2.228 0.860 0.550 0.897 0.667 CB 1.450 40 residues pruned to eliminate duplicates Z: 30 30.130 2.179 0.744 0.580 0.897 0.448 CB 1.521 30 residues pruned to eliminate duplicates Z: 145 89.589 2.298 1.017 0.561 0.938 0.660 CB 1.620 146 residues pruned to eliminate duplicates Z: 6 4.426 1.814 0.818 0.355 0.600 0.400 CB 1.170 6 residues pruned to eliminate duplicates Z: 16 15.736 2.075 0.831 0.458 0.867 0.600 CB 1.287 16 residues pruned to eliminate duplicates Z: 44 31.176 2.138 0.765 0.437 0.930 0.651 CB 1.445 44 residues pruned to eliminate duplicates Z: 45 31.378 2.148 0.757 0.434 0.886 0.659 CB 1.513 45 residues pruned to eliminate duplicates Z: 55 40.177 2.211 0.842 0.514 0.926 0.611 CB 1.429 55 residues pruned to eliminate duplicates Z: 17 18.389 2.023 0.997 0.450 0.875 0.750 CB 1.369 17 residues pruned to eliminate duplicates Z: 56 40.509 2.202 0.956 0.494 0.927 0.655 CB 1.375 56 residues pruned to eliminate duplicates Z: 15 13.730 2.031 0.536 0.313 1.000 0.429 CB 1.446 15 residues pruned to eliminate duplicates Z: 49 30.563 2.144 0.698 0.420 0.917 0.500 CB 1.437 49 residues pruned to eliminate duplicates Z: 56 40.081 2.178 0.866 0.470 0.927 0.418 CB 1.479 56 residues pruned to eliminate duplicates Z: 102 82.205 2.329 1.008 0.555 0.950 0.673 CA 1.744 102 residues pruned to eliminate duplicates Z: 34 22.862 2.086 0.582 0.382 0.909 0.455 CB 1.505 34 residues pruned to eliminate duplicates Z: 107 70.138 2.247 0.972 0.499 0.906 0.613 CB 1.700 107 residues pruned to eliminate duplicates Z: 36 22.946 2.085 0.722 0.351 0.886 0.571 CB 1.433 36 residues pruned to eliminate duplicates Z: 26 17.547 2.085 0.833 0.317 0.920 0.640 CB 1.221 26 residues pruned to eliminate duplicates Z: 54 38.354 2.197 0.774 0.484 0.925 0.491 CB 1.486 54 residues pruned to eliminate duplicates Z: 41 24.913 2.059 0.592 0.402 0.900 0.550 CB 1.481 41 residues pruned to eliminate duplicates Z: 145 86.443 2.294 0.887 0.538 0.958 0.653 CB 1.673 145 residues pruned to eliminate duplicates Z: 108 77.037 2.284 0.975 0.518 0.953 0.654 CA 1.702 108 residues pruned to eliminate duplicates Z: 117 78.926 2.273 0.992 0.516 0.940 0.621 CB 1.695 117 residues pruned to eliminate duplicates Z: 147 86.153 2.264 0.945 0.525 0.945 0.651 CB 1.671 147 residues pruned to eliminate duplicates Z: 33 23.184 2.108 0.612 0.412 0.875 0.531 CB 1.512 33 residues pruned to eliminate duplicates Z: 32 27.104 2.144 0.726 0.442 0.968 0.548 CB 1.442 32 residues pruned to eliminate duplicates Z: 108 72.109 2.268 0.917 0.514 0.953 0.664 CB 1.660 108 residues pruned to eliminate duplicates Z: 34 24.001 2.125 0.649 0.405 0.939 0.515 CB 1.403 34 residues pruned to eliminate duplicates Z: 36 28.269 2.132 0.692 0.450 0.943 0.657 CB 1.478 36 residues pruned to eliminate duplicates Z: 98 76.327 2.314 0.962 0.541 0.959 0.649 CB 1.710 98 residues pruned to eliminate duplicates Z: 67 40.339 2.131 0.873 0.462 0.894 0.591 CB 1.446 67 residues pruned to eliminate duplicates Z: 66 42.995 2.176 0.886 0.466 0.892 0.523 CB 1.508 66 residues pruned to eliminate duplicates Z: 135 79.619 2.293 0.925 0.529 0.910 0.612 CB 1.662 135 residues pruned to eliminate duplicates Z: 105 73.463 2.313 0.880 0.532 0.933 0.644 CA 1.721 104 residues pruned to eliminate duplicates Z: 6 3.922 1.730 0.084 0.310 1.000 0.600 CA 1.154 6 residues pruned to eliminate duplicates Z: 57 51.199 2.302 0.935 0.509 0.893 0.696 CB 1.705 57 residues pruned to eliminate duplicates Z: 80 75.172 2.373 0.949 0.578 0.962 0.671 CA 1.763 80 residues pruned to eliminate duplicates Z: 103 79.467 2.321 0.948 0.544 0.961 0.627 CB 1.734 103 residues pruned to eliminate duplicates Z: 105 60.051 2.219 0.840 0.501 0.904 0.606 CB 1.594 105 residues pruned to eliminate duplicates Z: 147 91.791 2.284 1.038 0.543 0.945 0.637 CB 1.656 163 residues pruned to eliminate duplicates Z: 7 7.391 1.444 1.352 0.555 1.000 0.500 CA 0.842 Z: 7 9.053 1.944 0.785 0.444 0.833 0.667 CB 1.353 7 residues pruned to eliminate duplicates Z: 108 78.211 2.279 1.011 0.541 0.944 0.673 CB 1.679 108 residues pruned to eliminate duplicates Z: 145 81.893 2.284 0.947 0.530 0.917 0.639 CB 1.626 145 residues pruned to eliminate duplicates Z: 137 83.167 2.276 0.971 0.541 0.926 0.640 CB 1.649 137 residues pruned to eliminate duplicates Z: 117 80.946 2.290 1.011 0.538 0.957 0.690 CB 1.643 117 residues pruned to eliminate duplicates Z: 145 89.387 2.263 0.996 0.557 0.965 0.646 CB 1.615 145 residues pruned to eliminate duplicates Z: 137 87.371 2.282 1.025 0.533 0.956 0.574 CB 1.642 137 residues pruned to eliminate duplicates Z: 111 76.448 2.261 0.987 0.522 0.936 0.636 CB 1.696 111 residues pruned to eliminate duplicates Z: 103 77.595 2.300 0.987 0.541 0.941 0.647 CB 1.715 103 residues pruned to eliminate duplicates Z: 115 75.848 2.293 0.996 0.520 0.939 0.640 CB 1.621 115 residues pruned to eliminate duplicates Z: 146 79.621 2.258 0.893 0.529 0.931 0.614 CB 1.615 146 residues pruned to eliminate duplicates Z: 114 80.491 2.309 0.951 0.543 0.947 0.681 CB 1.702 114 residues pruned to eliminate duplicates Z: 116 79.411 2.302 0.946 0.533 0.939 0.678 CB 1.704 116 residues pruned to eliminate duplicates Z: 107 80.415 2.302 1.016 0.531 0.953 0.613 CB 1.713 107 residues pruned to eliminate duplicates Z: 101 82.465 2.331 0.981 0.572 0.970 0.690 CA 1.717 101 residues pruned to eliminate duplicates Z: 102 73.683 2.314 0.931 0.531 0.921 0.653 CB 1.727 102 residues pruned to eliminate duplicates Z: 112 75.393 2.270 0.923 0.517 0.964 0.676 CB 1.672 112 residues pruned to eliminate duplicates Z: 146 87.818 2.284 0.964 0.550 0.945 0.662 CB 1.639 146 residues pruned to eliminate duplicates Z: 121 69.633 2.250 0.916 0.497 0.925 0.642 CB 1.599 121 residues pruned to eliminate duplicates Z: 136 87.862 2.293 1.041 0.535 0.933 0.607 CB 1.672 136 residues pruned to eliminate duplicates Z: 101 81.605 2.341 1.013 0.562 0.930 0.630 CB 1.753 101 residues pruned to eliminate duplicates Z: 104 81.532 2.326 0.970 0.569 0.961 0.689 CB 1.707 104 residues pruned to eliminate duplicates Z: 144 85.139 2.289 0.976 0.554 0.916 0.622 CB 1.630 144 residues pruned to eliminate duplicates Z: 59 51.621 2.154 1.020 0.512 0.948 0.638 CA 1.623 59 residues pruned to eliminate duplicates Z: 55 55.528 2.235 0.952 0.519 0.981 0.611 CA 1.732 55 residues pruned to eliminate duplicates Z: 51 58.235 2.259 1.100 0.552 0.940 0.680 CA 1.755 51 residues pruned to eliminate duplicates Z: 49 59.627 2.342 1.051 0.575 0.958 0.688 CA 1.739 49 residues pruned to eliminate duplicates Z: 50 49.999 2.270 0.900 0.497 0.959 0.633 CB 1.732 50 residues pruned to eliminate duplicates Z: 107 78.361 2.277 1.039 0.527 0.934 0.632 CB 1.708 107 residues pruned to eliminate duplicates Z: 50 59.117 2.319 1.013 0.571 0.980 0.755 CA 1.724 50 residues pruned to eliminate duplicates Z: 48 60.893 2.341 1.031 0.600 1.000 0.745 CA 1.698 48 residues pruned to eliminate duplicates Z: 49 60.961 2.334 1.088 0.574 0.979 0.688 CA 1.717 49 residues pruned to eliminate duplicates Z: 53 56.435 2.270 0.994 0.542 0.962 0.635 CA 1.726 53 residues pruned to eliminate duplicates Z: 117 78.682 2.272 0.955 0.542 0.948 0.681 CB 1.664 117 residues pruned to eliminate duplicates Z: 54 59.164 2.265 1.094 0.532 0.981 0.642 CB 1.692 54 residues pruned to eliminate duplicates Z: 48 64.088 2.354 1.153 0.579 0.979 0.745 CB 1.747 48 residues pruned to eliminate duplicates Z: 49 54.876 2.307 1.045 0.577 0.938 0.729 CA 1.663 49 residues pruned to eliminate duplicates Z: 50 63.235 2.296 1.212 0.566 0.980 0.735 CA 1.702 50 residues pruned to eliminate duplicates Z: 49 67.790 2.358 1.202 0.570 1.000 0.771 CA 1.760 49 residues pruned to eliminate duplicates Z: 53 61.997 2.268 1.083 0.548 1.000 0.692 CB 1.735 53 residues pruned to eliminate duplicates Z: 52 57.547 2.282 1.164 0.544 0.922 0.745 CA 1.696 52 residues pruned to eliminate duplicates Z: 50 62.569 2.317 1.106 0.546 0.980 0.735 CA 1.787 50 residues pruned to eliminate duplicates Z: 52 63.673 2.294 1.164 0.542 0.980 0.725 CA 1.758 52 residues pruned to eliminate duplicates Z: 49 62.325 2.337 1.093 0.568 0.979 0.688 CA 1.758 49 residues pruned to eliminate duplicates Z: 49 67.398 2.356 1.177 0.584 1.000 0.750 CA 1.750 49 residues pruned to eliminate duplicates Z: 56 56.818 2.222 1.044 0.510 0.982 0.727 CA 1.700 56 residues pruned to eliminate duplicates Z: 50 62.746 2.321 1.097 0.566 0.980 0.714 CA 1.764 50 residues pruned to eliminate duplicates Z: 51 58.297 2.291 1.053 0.533 1.000 0.640 CA 1.697 51 residues pruned to eliminate duplicates Z: 48 68.045 2.355 1.196 0.580 1.000 0.723 CB 1.777 48 residues pruned to eliminate duplicates Z: 49 64.701 2.320 1.265 0.553 0.958 0.688 CB 1.761 49 residues pruned to eliminate duplicates Z: 50 70.523 2.339 1.258 0.566 1.000 0.673 CA 1.789 50 residues pruned to eliminate duplicates Z: 18 48.252 2.363 1.306 0.904 1.000 0.882 CA 1.530 18 residues pruned to eliminate duplicates Z: 48 72.684 2.364 1.337 0.584 1.000 0.723 CA 1.771 48 residues pruned to eliminate duplicates Z: 49 69.982 2.349 1.239 0.579 1.000 0.667 CA 1.780 50 residues pruned to eliminate duplicates Z: 22 40.248 2.226 1.188 0.733 0.952 0.524 CA 1.535 22 residues pruned to eliminate duplicates Z: 50 68.605 2.292 1.288 0.568 1.000 0.714 CB 1.749 50 residues pruned to eliminate duplicates Z: 51 65.030 2.285 1.163 0.557 1.000 0.700 CA 1.760 51 residues pruned to eliminate duplicates Z: 49 68.593 2.347 1.263 0.585 0.979 0.708 CB 1.755 49 residues pruned to eliminate duplicates Z: 52 64.899 2.278 1.241 0.545 0.980 0.706 CB 1.737 49 residues pruned to eliminate duplicates Z: 6 4.860 1.485 0.679 0.421 1.000 0.400 CA 0.947 6 residues pruned to eliminate duplicates Z: 51 63.946 2.304 1.265 0.566 0.960 0.700 CB 1.694 53 residues pruned to eliminate duplicates Z: 6 6.017 1.837 0.984 0.271 1.000 0.200 CB 0.957 6 residues pruned to eliminate duplicates Z: 52 54.193 2.261 1.087 0.537 0.961 0.647 CA 1.614 52 residues pruned to eliminate duplicates Z: 57 58.712 2.233 1.049 0.555 0.982 0.625 CB 1.655 49 residues pruned to eliminate duplicates Z: 9 10.630 1.646 0.587 0.662 0.875 0.750 CA 1.415 Z: 8 7.650 1.797 0.337 0.548 0.857 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 8 5.006 1.850 0.289 0.583 0.714 0.429 CB 1.026 Z: 6 3.733 1.663 0.427 0.760 0.800 0.600 CB 0.698 Z: 7 5.409 1.511 0.667 0.643 0.833 0.333 CB 0.920 6 residues pruned to eliminate duplicates Z: 9 8.808 1.481 0.730 0.758 0.875 0.625 CB 1.105 7 residues pruned to eliminate duplicates Z: 10 8.126 1.482 0.715 0.777 0.889 0.667 CB 0.939 10 residues pruned to eliminate duplicates Z: 10 9.341 1.526 0.588 0.895 0.889 0.889 CB 1.036 9 residues pruned to eliminate duplicates Z: 9 7.350 1.473 0.322 0.885 1.000 1.000 CA 0.963 9 residues pruned to eliminate duplicates Z: 12 11.195 1.579 0.738 0.692 0.909 0.727 CB 1.136 10 residues pruned to eliminate duplicates Z: 11 12.134 1.419 0.761 0.838 1.000 0.900 CA 1.148 22 residues pruned to eliminate duplicates Z: 6 3.875 1.496 0.659 0.292 0.800 0.600 N 1.101 326 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 7 E: 19 F: 9 G: 104 H: 154 I: 13 CC for partial structure against native data = 41.82 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.678, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.797, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.804, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.810, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.809, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.809, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.806, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.804, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.801, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1853 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 443 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 36.254 2.162 1.141 0.837 0.944 0.722 CA 1.462 B: 14 41.086 2.481 0.998 0.897 0.923 0.769 CA 1.783 17 residues pruned to eliminate duplicates C: 17 43.508 2.343 1.309 0.841 1.000 0.812 CA 1.499 D: 16 45.914 2.376 1.272 0.885 0.933 0.867 CA 1.699 17 residues pruned to eliminate duplicates E: 16 39.808 2.410 1.179 0.854 0.933 0.733 CA 1.549 15 residues pruned to eliminate duplicates F: 15 46.561 2.447 1.106 0.912 1.000 0.786 CA 1.710 15 residues pruned to eliminate duplicates G: 13 30.641 2.128 0.996 0.911 1.000 0.833 CA 1.476 H: 16 53.344 2.361 1.434 0.931 1.000 0.733 CA 1.675 16 residues pruned to eliminate duplicates I: 79 74.622 2.361 0.993 0.592 0.923 0.679 CA 1.782 16 residues pruned to eliminate duplicates J: 18 40.548 2.154 1.035 0.882 1.000 0.706 CA 1.624 K: 17 37.857 2.274 0.996 0.883 1.000 0.750 CA 1.508 17 residues pruned to eliminate duplicates L: 13 31.284 2.221 0.818 0.922 1.000 0.917 CB 1.572 13 residues pruned to eliminate duplicates M: 18 34.035 2.360 0.629 0.898 1.000 0.941 CA 1.535 18 residues pruned to eliminate duplicates N: 17 30.635 2.227 0.445 0.946 1.000 0.938 CA 1.647 17 residues pruned to eliminate duplicates O: 141 89.141 2.292 0.958 0.534 0.950 0.664 CB 1.709 92 residues pruned to eliminate duplicates P: 16 44.715 2.348 1.130 0.881 0.933 0.533 CA 1.791 16 residues pruned to eliminate duplicates Q: 74 47.078 2.232 0.805 0.483 0.904 0.603 CB 1.538 77 residues pruned to eliminate duplicates R: 19 37.214 2.196 0.943 0.882 1.000 0.778 CB 1.487 S: 18 43.942 2.172 1.042 0.914 1.000 0.765 CA 1.700 18 residues pruned to eliminate duplicates T: 15 43.460 2.424 1.068 0.928 1.000 0.857 CA 1.624 15 residues pruned to eliminate duplicates U: 20 29.205 2.097 0.617 0.897 0.947 0.789 CA 1.493 20 residues pruned to eliminate duplicates V: 18 44.236 2.356 1.200 0.845 1.000 0.588 CB 1.538 18 residues pruned to eliminate duplicates W: 19 39.541 2.150 1.141 0.868 1.000 0.778 CB 1.480 20 residues pruned to eliminate duplicates X: 93 60.565 2.265 0.852 0.502 0.946 0.554 CB 1.589 93 residues pruned to eliminate duplicates Y: 17 32.159 2.150 0.887 0.892 1.000 0.812 CA 1.424 17 residues pruned to eliminate duplicates Z: 92 77.482 2.336 1.000 0.560 0.934 0.714 CA 1.755 92 residues pruned to eliminate duplicates Z: 18 44.977 2.351 1.042 0.899 1.000 0.882 CA 1.624 18 residues pruned to eliminate duplicates Z: 18 39.694 2.219 1.040 0.859 1.000 0.824 CA 1.565 18 residues pruned to eliminate duplicates Z: 18 38.073 2.370 0.760 0.902 1.000 0.824 CA 1.579 18 residues pruned to eliminate duplicates Z: 102 65.645 2.270 0.927 0.521 0.921 0.614 CB 1.588 93 residues pruned to eliminate duplicates Z: 15 48.640 2.517 1.313 0.894 0.857 0.429 CB 1.869 15 residues pruned to eliminate duplicates Z: 19 39.064 2.223 0.938 0.840 1.000 0.889 CB 1.596 19 residues pruned to eliminate duplicates Z: 16 39.177 2.319 1.102 0.866 1.000 0.867 CA 1.520 16 residues pruned to eliminate duplicates Z: 20 39.379 2.129 0.933 0.861 1.000 0.789 CB 1.613 19 residues pruned to eliminate duplicates Z: 18 49.351 2.355 1.241 0.862 1.000 0.765 CA 1.665 18 residues pruned to eliminate duplicates Z: 18 40.926 2.323 0.894 0.913 1.000 1.000 CA 1.597 18 residues pruned to eliminate duplicates Z: 13 23.048 2.179 0.457 0.919 1.000 0.750 CA 1.476 13 residues pruned to eliminate duplicates Z: 74 70.350 2.272 1.048 0.571 0.932 0.589 CB 1.775 35 residues pruned to eliminate duplicates Z: 20 35.416 2.121 0.959 0.865 1.000 0.789 CB 1.433 20 residues pruned to eliminate duplicates Z: 19 31.219 2.151 0.614 0.901 0.944 0.833 CA 1.602 19 residues pruned to eliminate duplicates Z: 18 38.020 2.147 0.996 0.895 0.941 0.824 CA 1.639 18 residues pruned to eliminate duplicates Z: 16 34.579 2.299 0.569 0.939 1.000 0.800 CA 1.721 16 residues pruned to eliminate duplicates Z: 45 36.543 2.191 0.723 0.508 0.977 0.568 CB 1.481 45 residues pruned to eliminate duplicates Z: 18 36.390 2.174 0.776 0.915 1.000 0.882 CA 1.615 18 residues pruned to eliminate duplicates Z: 18 28.958 2.198 0.957 0.813 0.941 0.824 CA 1.321 18 residues pruned to eliminate duplicates Z: 14 52.694 2.510 1.398 0.912 0.923 0.692 CB 1.862 14 residues pruned to eliminate duplicates Z: 15 39.334 2.388 1.136 0.919 0.929 0.571 CA 1.564 15 residues pruned to eliminate duplicates Z: 12 14.317 2.133 0.929 0.450 0.909 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 17 43.425 2.304 1.288 0.878 0.875 0.750 CA 1.707 17 residues pruned to eliminate duplicates Z: 18 49.977 2.360 1.275 0.917 1.000 0.765 CA 1.593 18 residues pruned to eliminate duplicates Z: 17 47.019 2.308 1.332 0.868 0.938 0.438 CA 1.702 17 residues pruned to eliminate duplicates Z: 16 40.035 2.298 1.133 0.907 1.000 0.933 CA 1.499 16 residues pruned to eliminate duplicates Z: 19 32.536 2.125 0.705 0.911 1.000 0.778 CB 1.500 Z: 28 34.200 2.205 0.714 0.641 0.926 0.667 CB 1.649 27 residues pruned to eliminate duplicates Z: 18 34.121 2.145 0.744 0.909 1.000 0.824 CA 1.571 18 residues pruned to eliminate duplicates Z: 18 26.878 2.314 0.427 0.901 1.000 1.000 CA 1.409 18 residues pruned to eliminate duplicates Z: 17 39.635 2.325 1.173 0.814 1.000 0.750 CA 1.493 17 residues pruned to eliminate duplicates Z: 49 68.968 2.368 1.197 0.581 1.000 0.854 CA 1.771 51 residues pruned to eliminate duplicates Z: 18 29.309 2.124 0.514 0.876 1.000 0.882 CA 1.606 18 residues pruned to eliminate duplicates Z: 17 38.840 2.263 1.159 0.867 0.875 0.625 CA 1.662 17 residues pruned to eliminate duplicates Z: 19 31.547 2.125 0.560 0.915 0.944 0.833 CB 1.678 19 residues pruned to eliminate duplicates Z: 145 88.228 2.298 0.987 0.560 0.924 0.597 CB 1.645 145 residues pruned to eliminate duplicates Z: 16 47.457 2.350 1.297 0.894 1.000 0.733 CA 1.628 16 residues pruned to eliminate duplicates Z: 11 15.092 1.956 1.097 0.620 0.800 0.600 CB 1.299 Z: 18 37.004 2.247 0.629 0.935 1.000 0.824 CA 1.708 18 residues pruned to eliminate duplicates Z: 17 28.650 2.189 0.925 0.861 0.938 0.750 CA 1.332 17 residues pruned to eliminate duplicates Z: 49 66.553 2.357 1.221 0.587 0.958 0.771 CA 1.762 49 residues pruned to eliminate duplicates Z: 20 34.511 2.056 0.751 0.908 1.000 0.842 CB 1.563 19 residues pruned to eliminate duplicates Z: 19 34.419 2.178 0.684 0.862 1.000 0.889 CB 1.624 19 residues pruned to eliminate duplicates Z: 18 30.256 2.151 0.660 0.862 0.941 0.765 CB 1.603 18 residues pruned to eliminate duplicates Z: 17 25.736 2.357 0.339 0.922 1.000 0.938 CA 1.435 17 residues pruned to eliminate duplicates Z: 20 33.241 2.060 0.707 0.876 1.000 0.789 CB 1.577 20 residues pruned to eliminate duplicates Z: 82 77.463 2.274 1.051 0.609 0.963 0.691 CB 1.727 74 residues pruned to eliminate duplicates Z: 82 76.426 2.273 1.020 0.610 0.975 0.728 CA 1.709 82 residues pruned to eliminate duplicates Z: 18 37.409 2.357 0.804 0.912 1.000 0.941 CA 1.512 18 residues pruned to eliminate duplicates Z: 49 68.997 2.372 1.157 0.582 1.000 0.688 CA 1.799 50 residues pruned to eliminate duplicates Z: 18 49.857 2.374 1.262 0.908 1.000 0.882 CA 1.599 18 residues pruned to eliminate duplicates Z: 20 31.127 2.050 0.625 0.882 1.000 0.842 CB 1.551 20 residues pruned to eliminate duplicates Z: 18 34.394 2.213 0.683 0.941 0.941 0.765 CA 1.652 18 residues pruned to eliminate duplicates Z: 18 35.338 2.212 0.884 0.909 0.941 0.824 CB 1.551 18 residues pruned to eliminate duplicates Z: 19 31.588 2.099 0.640 0.889 1.000 0.889 CB 1.557 19 residues pruned to eliminate duplicates Z: 13 29.640 2.165 0.918 0.892 1.000 0.750 CA 1.480 13 residues pruned to eliminate duplicates Z: 18 29.460 2.107 0.888 0.858 0.941 0.882 CA 1.406 18 residues pruned to eliminate duplicates Z: 29 14.985 1.913 0.540 0.335 0.857 0.464 CB 1.343 29 residues pruned to eliminate duplicates Z: 18 46.057 2.342 1.116 0.910 1.000 0.706 CA 1.599 18 residues pruned to eliminate duplicates Z: 13 15.527 1.695 0.731 0.753 1.000 0.667 CB 1.220 Z: 30 41.737 2.329 0.976 0.636 0.862 0.655 CB 1.720 30 residues pruned to eliminate duplicates Z: 147 89.879 2.282 1.009 0.543 0.959 0.630 CB 1.623 146 residues pruned to eliminate duplicates Z: 83 71.163 2.252 0.922 0.608 0.963 0.707 CA 1.701 83 residues pruned to eliminate duplicates Z: 19 30.150 2.116 0.627 0.922 0.944 0.889 CA 1.538 19 residues pruned to eliminate duplicates Z: 104 79.190 2.340 0.863 0.548 0.981 0.689 CB 1.742 104 residues pruned to eliminate duplicates Z: 47 55.980 2.356 0.933 0.575 0.978 0.739 CA 1.723 47 residues pruned to eliminate duplicates Z: 29 23.581 1.937 0.857 0.591 0.857 0.607 CB 1.324 Z: 13 21.780 2.211 0.390 0.908 1.000 0.833 CA 1.454 13 residues pruned to eliminate duplicates Z: 59 35.915 2.136 0.887 0.459 0.862 0.586 CB 1.416 59 residues pruned to eliminate duplicates Z: 9 17.026 2.075 0.761 0.719 0.875 0.625 CB 1.544 9 residues pruned to eliminate duplicates Z: 50 58.168 2.357 1.015 0.562 0.959 0.735 CA 1.717 50 residues pruned to eliminate duplicates Z: 77 71.042 2.291 1.011 0.618 0.908 0.684 CB 1.743 77 residues pruned to eliminate duplicates Z: 19 41.657 2.141 1.040 0.920 1.000 0.611 CB 1.583 19 residues pruned to eliminate duplicates Z: 24 28.371 2.250 0.751 0.552 0.870 0.696 CB 1.642 26 residues pruned to eliminate duplicates Z: 19 47.120 2.167 1.075 0.936 1.000 0.667 CB 1.720 19 residues pruned to eliminate duplicates Z: 19 41.332 2.190 0.960 0.925 1.000 0.722 CA 1.592 19 residues pruned to eliminate duplicates Z: 11 25.619 1.983 0.810 0.920 1.000 0.800 CA 1.589 11 residues pruned to eliminate duplicates Z: 19 35.029 2.120 1.006 0.908 0.944 0.722 CB 1.460 20 residues pruned to eliminate duplicates Z: 17 31.953 2.284 0.824 0.807 0.938 0.812 CA 1.565 17 residues pruned to eliminate duplicates Z: 54 51.335 2.211 0.901 0.515 0.962 0.623 CB 1.719 54 residues pruned to eliminate duplicates Z: 56 54.406 2.174 0.974 0.522 0.964 0.673 CA 1.736 56 residues pruned to eliminate duplicates Z: 143 79.795 2.281 0.912 0.525 0.944 0.676 CB 1.588 143 residues pruned to eliminate duplicates Z: 18 40.305 2.278 1.155 0.885 0.941 0.824 CB 1.528 18 residues pruned to eliminate duplicates Z: 62 41.707 2.050 0.884 0.535 0.820 0.541 CB 1.630 62 residues pruned to eliminate duplicates Z: 22 22.020 1.880 0.963 0.671 0.905 0.714 CB 1.229 24 residues pruned to eliminate duplicates Z: 20 30.863 2.053 0.675 0.888 0.947 0.895 CB 1.566 20 residues pruned to eliminate duplicates Z: 20 31.879 2.034 0.785 0.888 1.000 0.895 CB 1.451 19 residues pruned to eliminate duplicates Z: 16 41.960 2.347 1.232 0.886 0.933 0.667 CA 1.599 16 residues pruned to eliminate duplicates Z: 46 34.094 2.197 0.779 0.500 0.911 0.600 CB 1.427 46 residues pruned to eliminate duplicates Z: 59 54.267 2.198 0.931 0.554 0.966 0.690 CA 1.649 59 residues pruned to eliminate duplicates Z: 17 40.903 2.359 1.212 0.895 1.000 0.562 CB 1.404 17 residues pruned to eliminate duplicates Z: 135 86.361 2.320 0.981 0.553 0.940 0.672 CB 1.640 135 residues pruned to eliminate duplicates Z: 50 57.274 2.286 0.983 0.575 0.959 0.612 CA 1.750 47 residues pruned to eliminate duplicates Z: 17 32.046 2.219 0.855 0.916 0.938 0.875 CA 1.465 17 residues pruned to eliminate duplicates Z: 51 60.717 2.307 1.086 0.559 0.980 0.700 CA 1.720 51 residues pruned to eliminate duplicates Z: 72 80.986 2.338 1.141 0.627 0.958 0.662 CA 1.780 72 residues pruned to eliminate duplicates Z: 13 28.424 2.199 0.933 0.919 1.000 0.667 CB 1.360 13 residues pruned to eliminate duplicates Z: 13 32.867 2.202 0.922 0.896 1.000 0.750 CA 1.606 13 residues pruned to eliminate duplicates Z: 6 7.579 1.956 0.024 0.785 1.000 1.000 CB 1.316 Z: 19 35.037 2.170 0.875 0.881 1.000 0.889 CB 1.469 19 residues pruned to eliminate duplicates Z: 13 12.979 1.969 0.802 0.483 0.833 0.500 CB 1.289 13 residues pruned to eliminate duplicates Z: 17 27.975 2.388 0.392 0.924 1.000 0.938 CA 1.477 17 residues pruned to eliminate duplicates Z: 83 78.629 2.275 1.081 0.616 0.963 0.671 CA 1.707 82 residues pruned to eliminate duplicates Z: 121 75.318 2.299 0.908 0.529 0.917 0.608 CB 1.662 121 residues pruned to eliminate duplicates Z: 76 72.222 2.298 0.892 0.616 0.973 0.707 CB 1.766 76 residues pruned to eliminate duplicates Z: 19 41.159 2.203 1.065 0.874 1.000 0.889 CB 1.553 19 residues pruned to eliminate duplicates Z: 11 13.886 1.756 0.713 0.705 0.900 0.700 CB 1.346 11 residues pruned to eliminate duplicates Z: 87 69.779 2.225 1.071 0.591 0.907 0.628 CB 1.650 87 residues pruned to eliminate duplicates Z: 44 32.906 2.154 0.715 0.415 0.930 0.535 CB 1.595 44 residues pruned to eliminate duplicates Z: 77 67.807 2.262 0.869 0.617 0.961 0.697 CA 1.716 77 residues pruned to eliminate duplicates Z: 18 27.440 2.116 0.810 0.927 0.941 0.471 CB 1.294 18 residues pruned to eliminate duplicates Z: 102 85.015 2.354 1.030 0.545 0.970 0.644 CB 1.746 105 residues pruned to eliminate duplicates Z: 85 76.528 2.240 1.095 0.621 0.940 0.643 CB 1.688 85 residues pruned to eliminate duplicates Z: 72 35.894 2.115 0.756 0.429 0.887 0.493 CB 1.392 72 residues pruned to eliminate duplicates Z: 53 63.449 2.271 1.147 0.566 0.962 0.654 CB 1.761 53 residues pruned to eliminate duplicates Z: 19 38.903 2.203 1.004 0.875 1.000 0.944 CB 1.510 19 residues pruned to eliminate duplicates Z: 12 16.509 1.815 0.980 0.575 0.909 0.727 CB 1.417 12 residues pruned to eliminate duplicates Z: 13 14.351 1.903 0.702 0.635 0.917 0.500 CB 1.230 Z: 84 45.384 2.200 0.698 0.486 0.892 0.578 CB 1.516 84 residues pruned to eliminate duplicates Z: 19 35.300 2.094 0.711 0.893 1.000 0.833 CB 1.667 20 residues pruned to eliminate duplicates Z: 6 8.538 1.671 0.388 0.797 1.000 0.600 CA 1.269 Z: 15 49.459 2.414 1.448 0.898 1.000 0.786 CA 1.601 15 residues pruned to eliminate duplicates Z: 7 4.796 1.587 0.998 0.552 1.000 0.333 N 0.587 Z: 6 8.748 1.655 1.178 0.717 1.000 0.800 CA 0.892 6 residues pruned to eliminate duplicates Z: 50 50.207 2.258 0.933 0.521 0.939 0.612 CA 1.715 50 residues pruned to eliminate duplicates Z: 17 46.768 2.399 1.242 0.934 1.000 0.875 CA 1.516 17 residues pruned to eliminate duplicates Z: 61 48.941 2.153 0.858 0.546 0.917 0.683 CB 1.646 61 residues pruned to eliminate duplicates Z: 11 20.699 1.979 0.678 0.894 1.000 0.900 CA 1.414 11 residues pruned to eliminate duplicates Z: 58 30.441 2.151 0.774 0.421 0.772 0.509 CB 1.486 58 residues pruned to eliminate duplicates Z: 18 45.309 2.344 1.081 0.919 1.000 0.765 CB 1.588 18 residues pruned to eliminate duplicates Z: 51 55.375 2.252 0.932 0.569 0.940 0.660 CB 1.792 51 residues pruned to eliminate duplicates Z: 18 39.038 2.211 1.251 0.881 0.941 0.529 CA 1.464 18 residues pruned to eliminate duplicates Z: 29 51.832 2.323 1.194 0.736 0.893 0.607 CB 1.742 28 residues pruned to eliminate duplicates Z: 19 27.547 2.323 0.980 0.379 0.889 0.556 CA 1.806 19 residues pruned to eliminate duplicates Z: 15 17.039 2.009 0.919 0.421 0.929 0.714 CB 1.382 15 residues pruned to eliminate duplicates Z: 12 19.538 1.916 0.521 0.873 1.000 0.545 CB 1.472 12 residues pruned to eliminate duplicates Z: 36 49.413 2.257 1.140 0.651 0.886 0.571 CA 1.696 36 residues pruned to eliminate duplicates Z: 71 65.380 2.231 1.073 0.616 0.900 0.571 CB 1.681 71 residues pruned to eliminate duplicates Z: 18 34.451 2.252 0.659 0.903 1.000 0.824 CB 1.595 18 residues pruned to eliminate duplicates Z: 40 28.191 2.160 0.671 0.412 0.949 0.641 CB 1.445 40 residues pruned to eliminate duplicates Z: 18 33.262 2.164 0.700 0.896 1.000 0.824 CA 1.572 18 residues pruned to eliminate duplicates Z: 18 34.650 2.146 1.036 0.942 1.000 0.824 CB 1.334 18 residues pruned to eliminate duplicates Z: 57 31.568 2.146 0.773 0.389 0.857 0.571 CB 1.456 57 residues pruned to eliminate duplicates Z: 14 17.040 1.723 0.649 0.847 0.923 0.692 CB 1.337 14 residues pruned to eliminate duplicates Z: 51 51.130 2.242 0.918 0.539 0.940 0.660 CA 1.721 51 residues pruned to eliminate duplicates Z: 12 17.204 2.011 0.571 0.622 1.000 0.818 CA 1.462 12 residues pruned to eliminate duplicates Z: 67 66.808 2.293 0.983 0.602 0.939 0.667 CB 1.748 67 residues pruned to eliminate duplicates Z: 14 10.495 1.883 0.690 0.548 0.846 0.692 CB 1.031 11 residues pruned to eliminate duplicates Z: 19 34.726 2.103 1.014 0.885 1.000 0.722 CB 1.396 19 residues pruned to eliminate duplicates Z: 19 25.516 2.124 0.441 0.921 0.944 0.889 CA 1.464 19 residues pruned to eliminate duplicates Z: 15 42.599 2.336 1.106 0.918 1.000 0.786 CA 1.631 15 residues pruned to eliminate duplicates Z: 18 36.892 2.148 1.120 0.837 0.941 0.647 CA 1.562 18 residues pruned to eliminate duplicates Z: 8 8.511 1.793 0.590 0.531 0.857 0.571 CA 1.277 8 residues pruned to eliminate duplicates Z: 6 4.630 1.915 0.485 0.336 0.800 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 48 65.906 2.382 1.192 0.582 0.957 0.638 CA 1.777 48 residues pruned to eliminate duplicates Z: 13 6.803 1.751 0.550 0.412 0.750 0.500 CB 1.058 Z: 8 6.127 1.526 0.528 0.833 0.714 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 38 24.890 2.050 0.661 0.378 0.892 0.568 CB 1.536 38 residues pruned to eliminate duplicates Z: 9 10.895 1.699 0.807 0.647 1.000 0.625 CB 1.093 Z: 25 24.733 2.189 0.646 0.469 0.958 0.583 CB 1.509 25 residues pruned to eliminate duplicates Z: 12 29.459 2.196 1.107 0.907 0.909 0.727 CB 1.501 12 residues pruned to eliminate duplicates Z: 28 16.938 2.043 0.621 0.350 0.926 0.556 CB 1.250 28 residues pruned to eliminate duplicates Z: 13 26.957 2.214 0.829 0.922 1.000 0.750 CB 1.352 13 residues pruned to eliminate duplicates Z: 79 58.807 2.169 0.903 0.540 0.949 0.679 CB 1.635 78 residues pruned to eliminate duplicates Z: 106 75.455 2.333 0.910 0.532 0.943 0.619 CB 1.699 106 residues pruned to eliminate duplicates Z: 8 7.011 1.614 0.712 0.514 0.857 0.714 N 1.104 Z: 11 4.932 1.740 0.157 0.512 0.800 0.800 CB 0.957 Z: 11 13.480 1.779 0.618 0.476 1.000 0.600 CB 1.518 11 residues pruned to eliminate duplicates Z: 13 24.887 2.189 1.006 0.880 1.000 0.750 CB 1.186 13 residues pruned to eliminate duplicates Z: 39 45.080 2.191 0.855 0.586 0.947 0.711 CA 1.749 39 residues pruned to eliminate duplicates Z: 6 7.742 1.447 1.107 0.806 1.000 0.800 CA 0.870 6 residues pruned to eliminate duplicates Z: 19 33.516 2.182 0.726 0.878 0.944 0.778 CB 1.612 19 residues pruned to eliminate duplicates Z: 9 9.663 1.623 0.278 0.868 1.000 1.000 CB 1.204 9 residues pruned to eliminate duplicates Z: 144 89.755 2.309 0.960 0.561 0.951 0.643 CB 1.643 144 residues pruned to eliminate duplicates Z: 12 18.062 1.902 0.530 0.878 1.000 0.818 CA 1.358 12 residues pruned to eliminate duplicates Z: 12 19.988 1.952 0.627 0.890 1.000 0.818 CA 1.365 12 residues pruned to eliminate duplicates Z: 8 4.490 1.934 -0.223 0.467 0.857 0.714 CB 1.363 Z: 13 20.198 2.123 0.748 0.702 0.833 0.833 CB 1.569 13 residues pruned to eliminate duplicates Z: 43 27.736 2.167 0.518 0.428 0.881 0.571 CB 1.591 51 residues pruned to eliminate duplicates Z: 8 13.014 1.785 0.745 0.714 1.000 1.000 O 1.301 9 residues pruned to eliminate duplicates Z: 12 27.265 2.149 1.348 0.899 0.909 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 46 34.151 2.196 0.831 0.483 0.889 0.511 CB 1.448 46 residues pruned to eliminate duplicates Z: 135 83.629 2.306 0.908 0.549 0.955 0.679 CB 1.639 135 residues pruned to eliminate duplicates Z: 21 18.752 1.966 0.898 0.374 0.800 0.550 CB 1.606 21 residues pruned to eliminate duplicates Z: 11 2.828 1.682 0.029 0.352 0.700 0.300 CB 0.866 10 residues pruned to eliminate duplicates Z: 16 45.396 2.406 1.286 0.869 1.000 0.800 CA 1.557 16 residues pruned to eliminate duplicates Z: 51 63.376 2.314 1.176 0.549 0.960 0.680 CA 1.768 51 residues pruned to eliminate duplicates Z: 57 53.882 2.201 0.986 0.546 0.946 0.696 CA 1.663 57 residues pruned to eliminate duplicates Z: 8 12.075 1.965 1.138 0.663 0.857 0.714 CB 1.089 Z: 22 29.759 2.087 0.822 0.732 0.905 0.762 CB 1.531 21 residues pruned to eliminate duplicates Z: 10 11.578 1.627 0.575 0.847 1.000 0.667 CA 1.118 10 residues pruned to eliminate duplicates Z: 7 6.201 1.732 -0.007 0.648 1.000 0.667 CB 1.281 Z: 16 27.923 2.212 1.021 0.479 0.933 0.733 CB 1.764 16 residues pruned to eliminate duplicates Z: 10 4.495 1.542 0.355 0.320 0.889 0.333 O 0.983 Z: 80 77.124 2.378 1.012 0.588 0.949 0.658 CA 1.755 80 residues pruned to eliminate duplicates Z: 27 26.937 2.153 1.057 0.367 0.885 0.462 CA 1.556 27 residues pruned to eliminate duplicates Z: 11 30.533 2.000 1.132 0.851 1.000 1.000 CA 1.675 11 residues pruned to eliminate duplicates Z: 45 27.493 2.117 0.668 0.426 0.932 0.636 CB 1.361 45 residues pruned to eliminate duplicates Z: 19 32.543 2.062 1.056 0.844 1.000 0.667 CB 1.346 20 residues pruned to eliminate duplicates Z: 19 35.353 2.150 0.777 0.901 1.000 1.000 CB 1.557 19 residues pruned to eliminate duplicates Z: 99 80.363 2.332 1.021 0.582 0.929 0.673 CB 1.714 99 residues pruned to eliminate duplicates Z: 21 19.345 1.831 0.628 0.612 0.850 0.700 CB 1.535 21 residues pruned to eliminate duplicates Z: 8 5.753 1.778 0.160 0.539 0.857 0.714 CB 1.183 8 residues pruned to eliminate duplicates Z: 141 85.330 2.272 0.960 0.528 0.950 0.657 CB 1.658 141 residues pruned to eliminate duplicates Z: 17 32.060 2.178 0.681 0.906 1.000 0.875 CA 1.557 17 residues pruned to eliminate duplicates Z: 18 23.441 2.072 0.857 0.838 0.941 0.824 CA 1.173 18 residues pruned to eliminate duplicates Z: 13 15.706 1.829 0.739 0.567 0.917 0.667 CB 1.458 9 residues pruned to eliminate duplicates Z: 13 5.056 1.709 0.425 0.412 0.750 0.583 CB 0.876 Z: 16 23.301 2.266 0.227 0.951 1.000 1.000 CA 1.491 16 residues pruned to eliminate duplicates Z: 18 40.128 2.179 1.011 0.940 1.000 0.765 CB 1.542 18 residues pruned to eliminate duplicates Z: 49 60.309 2.347 0.995 0.577 0.979 0.750 CA 1.763 49 residues pruned to eliminate duplicates Z: 6 3.437 1.683 0.640 0.622 0.800 0.800 CB 0.620 6 residues pruned to eliminate duplicates Z: 7 11.281 1.528 1.017 0.763 1.000 0.500 CA 1.183 7 residues pruned to eliminate duplicates Z: 7 3.351 1.571 0.188 0.391 0.833 0.500 CA 0.987 Z: 34 24.962 2.096 0.651 0.372 0.970 0.545 CB 1.486 34 residues pruned to eliminate duplicates Z: 18 32.399 2.118 0.806 0.903 0.941 0.824 CB 1.556 18 residues pruned to eliminate duplicates Z: 64 69.776 2.300 1.134 0.565 0.952 0.651 CB 1.765 64 residues pruned to eliminate duplicates Z: 6 2.432 1.807 -0.091 0.416 0.800 0.600 CB 0.904 Z: 91 73.958 2.322 0.943 0.543 0.944 0.733 CA 1.754 91 residues pruned to eliminate duplicates Z: 12 14.866 1.883 0.330 0.822 0.909 0.909 CA 1.489 12 residues pruned to eliminate duplicates Z: 49 56.845 2.364 0.924 0.560 0.979 0.708 CA 1.739 49 residues pruned to eliminate duplicates Z: 49 54.171 2.220 0.994 0.563 0.938 0.667 CA 1.771 49 residues pruned to eliminate duplicates Z: 18 45.183 2.246 1.144 0.935 1.000 0.882 CB 1.586 19 residues pruned to eliminate duplicates Z: 83 72.651 2.218 1.051 0.593 0.951 0.585 CB 1.696 83 residues pruned to eliminate duplicates Z: 20 35.905 2.119 0.890 0.861 1.000 0.842 CB 1.512 20 residues pruned to eliminate duplicates Z: 6 4.338 1.860 0.796 0.529 0.400 0.400 CA 1.410 6 residues pruned to eliminate duplicates Z: 13 22.482 2.106 1.244 0.901 0.917 0.250 CB 1.070 13 residues pruned to eliminate duplicates Z: 34 31.869 2.162 0.980 0.598 0.758 0.424 CB 1.557 34 residues pruned to eliminate duplicates Z: 13 19.996 1.768 0.930 0.866 0.917 0.667 CB 1.350 13 residues pruned to eliminate duplicates Z: 17 16.253 2.073 0.590 0.620 0.812 0.812 CB 1.355 17 residues pruned to eliminate duplicates Z: 11 13.635 1.983 0.598 0.640 0.900 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 141 87.369 2.297 0.930 0.557 0.950 0.679 CB 1.658 141 residues pruned to eliminate duplicates Z: 17 40.325 2.353 0.871 0.934 1.000 0.562 CA 1.597 17 residues pruned to eliminate duplicates Z: 44 27.573 2.148 0.698 0.379 0.907 0.605 CB 1.445 44 residues pruned to eliminate duplicates Z: 43 44.737 2.179 0.876 0.595 0.976 0.619 CA 1.580 43 residues pruned to eliminate duplicates Z: 67 73.183 2.316 1.070 0.605 0.955 0.697 CA 1.782 67 residues pruned to eliminate duplicates Z: 6 4.020 1.260 0.381 0.563 1.000 0.400 N 0.972 4 residues pruned to eliminate duplicates Z: 8 5.365 1.846 -0.094 0.499 0.857 0.429 N 1.417 Z: 9 6.903 1.620 0.410 0.856 0.875 0.875 CB 0.901 9 residues pruned to eliminate duplicates Z: 9 11.386 1.921 0.374 0.574 1.000 0.625 CA 1.420 9 residues pruned to eliminate duplicates Z: 106 61.654 2.220 0.875 0.522 0.895 0.600 CB 1.579 106 residues pruned to eliminate duplicates Z: 20 41.582 2.121 1.062 0.903 1.000 0.947 CA 1.555 21 residues pruned to eliminate duplicates Z: 6 3.998 1.581 0.452 0.295 0.800 0.400 CB 1.224 6 residues pruned to eliminate duplicates Z: 6 2.588 1.673 0.180 0.324 0.600 0.400 CB 1.186 Z: 18 47.721 2.163 1.181 0.939 1.000 0.882 CA 1.705 18 residues pruned to eliminate duplicates 6 1.732 1.705 -0.114 0.205 0.600 0.400 CB 1.213 ? Z: 85 43.481 2.186 0.721 0.464 0.881 0.595 CB 1.485 85 residues pruned to eliminate duplicates Z: 16 7.791 1.674 0.534 0.348 0.800 0.400 CB 1.155 Z: 7 2.068 1.445 0.023 0.272 0.667 0.333 CA 1.109 Z: 9 17.440 1.690 1.044 0.816 1.000 0.250 C 1.356 9 residues pruned to eliminate duplicates Z: 20 28.454 2.025 0.422 0.884 1.000 0.684 CB 1.638 20 residues pruned to eliminate duplicates Z: 11 9.425 1.782 0.542 0.573 0.900 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 81 70.361 2.239 0.920 0.607 0.963 0.700 CB 1.717 81 residues pruned to eliminate duplicates Z: 18 39.247 2.161 1.032 0.923 1.000 1.000 CA 1.524 18 residues pruned to eliminate duplicates Z: 18 34.417 2.142 1.378 0.919 0.882 0.471 CB 1.309 18 residues pruned to eliminate duplicates Z: 40 26.871 2.113 0.739 0.537 0.795 0.513 CB 1.421 40 residues pruned to eliminate duplicates Z: 19 32.942 2.091 0.545 0.914 1.000 0.889 CB 1.699 19 residues pruned to eliminate duplicates Z: 8 4.519 1.364 0.477 0.452 0.857 0.429 O 1.039 Z: 6 8.975 1.903 0.954 0.806 1.000 0.800 CB 0.827 Z: 11 8.587 1.465 0.443 0.826 0.900 0.700 CB 1.077 11 residues pruned to eliminate duplicates Z: 79 66.407 2.271 0.912 0.579 0.936 0.628 CB 1.715 79 residues pruned to eliminate duplicates Z: 80 66.404 2.247 0.937 0.596 0.924 0.633 CB 1.696 80 residues pruned to eliminate duplicates Z: 50 51.921 2.238 0.816 0.576 0.980 0.653 CA 1.732 50 residues pruned to eliminate duplicates Z: 12 8.433 1.945 0.019 0.563 0.909 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 107 60.945 2.193 0.918 0.510 0.877 0.575 CB 1.588 107 residues pruned to eliminate duplicates Z: 67 44.106 2.222 0.735 0.470 0.909 0.561 CB 1.597 67 residues pruned to eliminate duplicates Z: 83 66.634 2.348 0.914 0.551 0.915 0.695 CA 1.703 83 residues pruned to eliminate duplicates Z: 17 7.980 1.859 0.536 0.348 0.812 0.500 CB 1.014 16 residues pruned to eliminate duplicates Z: 17 21.172 1.940 0.535 0.756 0.938 0.812 CA 1.509 19 residues pruned to eliminate duplicates Z: 10 4.621 1.652 0.429 0.263 0.778 0.333 CA 1.099 Z: 8 5.697 1.790 0.562 0.371 0.857 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 50 60.733 2.325 1.049 0.568 0.980 0.694 CA 1.741 50 residues pruned to eliminate duplicates Z: 59 55.927 2.188 0.932 0.539 0.966 0.672 CB 1.731 59 residues pruned to eliminate duplicates Z: 39 17.319 1.820 0.701 0.389 0.763 0.474 CB 1.337 55 residues pruned to eliminate duplicates Z: 9 5.337 1.755 0.578 0.326 0.875 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 41 42.261 2.191 0.883 0.557 0.900 0.625 CA 1.702 41 residues pruned to eliminate duplicates Z: 56 55.596 2.211 0.859 0.610 0.964 0.745 CA 1.704 56 residues pruned to eliminate duplicates Z: 19 40.767 2.158 0.928 0.931 1.000 0.556 CB 1.613 19 residues pruned to eliminate duplicates Z: 20 31.774 2.249 0.883 0.694 0.895 0.579 CB 1.611 20 residues pruned to eliminate duplicates Z: 11 17.257 1.885 0.681 0.825 0.900 0.700 CB 1.445 11 residues pruned to eliminate duplicates Z: 6 10.915 1.663 0.840 0.726 1.000 0.800 CA 1.302 6 residues pruned to eliminate duplicates Z: 25 27.403 2.020 0.711 0.712 0.958 0.458 CB 1.394 25 residues pruned to eliminate duplicates Z: 15 6.284 1.655 0.602 0.406 0.786 0.714 CB 0.890 15 residues pruned to eliminate duplicates Z: 98 78.987 2.330 0.968 0.566 0.948 0.670 CA 1.731 98 residues pruned to eliminate duplicates Z: 45 25.067 2.048 0.720 0.450 0.864 0.591 CB 1.308 45 residues pruned to eliminate duplicates Z: 13 29.123 2.167 1.168 0.915 0.917 0.417 CB 1.380 13 residues pruned to eliminate duplicates Z: 10 21.444 1.988 0.743 0.913 1.000 0.889 CB 1.461 10 residues pruned to eliminate duplicates Z: 18 33.821 2.162 0.871 0.926 0.941 0.882 CB 1.512 18 residues pruned to eliminate duplicates Z: 15 12.450 1.915 0.625 0.615 0.857 0.571 CB 1.119 20 residues pruned to eliminate duplicates Z: 6 5.301 1.762 0.426 0.291 0.800 0.600 O 1.490 6 residues pruned to eliminate duplicates Z: 7 8.983 1.593 0.584 0.734 1.000 0.667 CA 1.178 7 residues pruned to eliminate duplicates Z: 13 17.688 1.848 0.463 0.841 1.000 0.833 CA 1.408 13 residues pruned to eliminate duplicates Z: 20 16.193 1.983 0.631 0.456 0.895 0.632 CB 1.344 20 residues pruned to eliminate duplicates Z: 13 4.517 1.647 0.578 0.268 0.583 0.250 CB 1.120 22 residues pruned to eliminate duplicates Z: 9 13.481 1.738 1.112 0.635 0.875 0.750 CA 1.307 9 residues pruned to eliminate duplicates Z: 7 8.172 1.614 0.673 0.667 0.833 0.833 O 1.270 7 residues pruned to eliminate duplicates Z: 139 82.268 2.277 0.959 0.526 0.935 0.652 CB 1.636 139 residues pruned to eliminate duplicates Z: 8 2.861 1.640 0.349 0.372 0.714 0.429 CB 0.784 8 residues pruned to eliminate duplicates Z: 51 64.463 2.334 1.153 0.624 0.920 0.660 CA 1.755 51 residues pruned to eliminate duplicates Z: 11 9.681 2.018 0.356 0.451 0.800 0.500 CA 1.471 11 residues pruned to eliminate duplicates 11 0.970 1.364 -0.075 0.150 0.500 0.300 CB 0.748 ? Z: 26 27.895 2.164 0.783 0.551 0.960 0.680 CB 1.433 26 residues pruned to eliminate duplicates Z: 19 41.864 2.169 1.042 0.938 0.944 0.556 CA 1.641 19 residues pruned to eliminate duplicates Z: 63 66.660 2.344 1.027 0.583 0.952 0.710 CA 1.730 63 residues pruned to eliminate duplicates Z: 22 9.517 1.757 0.351 0.349 0.905 0.571 CB 1.138 22 residues pruned to eliminate duplicates Z: 17 42.700 2.214 1.098 0.938 1.000 0.500 CB 1.598 17 residues pruned to eliminate duplicates Z: 106 78.359 2.293 0.992 0.538 0.933 0.667 CB 1.729 106 residues pruned to eliminate duplicates Z: 41 44.600 2.241 1.098 0.601 0.850 0.425 CB 1.602 41 residues pruned to eliminate duplicates Z: 7 4.755 1.492 0.396 0.545 1.000 0.500 N 0.892 8 residues pruned to eliminate duplicates Z: 12 32.430 2.168 1.319 0.935 0.909 0.364 CB 1.491 12 residues pruned to eliminate duplicates Z: 6 4.842 1.673 0.204 0.440 0.800 0.600 CA 1.430 6 residues pruned to eliminate duplicates Z: 37 49.979 2.371 0.934 0.608 0.972 0.750 CA 1.686 37 residues pruned to eliminate duplicates Z: 7 2.633 1.654 0.646 0.100 0.500 0.333 C 1.317 Using tripeptides from previous cycle as seeds Z: 6 3.443 1.431 0.347 0.335 0.800 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 6 2.563 1.533 0.103 0.322 0.600 0.400 O 1.375 6 residues pruned to eliminate duplicates Z: 6 6.055 1.593 0.316 0.546 1.000 0.800 CB 1.235 5 residues pruned to eliminate duplicates Z: 6 3.430 1.472 0.584 0.270 0.800 0.400 N 1.068 6 residues pruned to eliminate duplicates Z: 14 10.999 1.701 0.684 0.495 0.923 0.538 CB 1.160 10 residues pruned to eliminate duplicates Z: 6 9.418 1.708 0.465 0.755 1.000 0.600 CA 1.341 6 residues pruned to eliminate duplicates Z: 6 10.055 1.715 0.558 0.752 1.000 0.600 CA 1.345 6 residues pruned to eliminate duplicates Z: 6 3.990 1.438 0.617 0.448 1.000 1.000 CB 0.810 6 residues pruned to eliminate duplicates Z: 6 4.981 1.421 0.561 0.427 1.000 0.800 CB 1.083 Z: 19 37.836 2.192 0.957 0.860 1.000 0.722 CB 1.529 27 residues pruned to eliminate duplicates Z: 19 37.766 2.228 1.117 0.882 0.944 0.611 CB 1.446 19 residues pruned to eliminate duplicates Z: 21 39.286 2.220 1.136 0.745 0.950 0.650 CB 1.566 21 residues pruned to eliminate duplicates Z: 21 34.843 2.173 1.167 0.739 0.900 0.800 CB 1.483 21 residues pruned to eliminate duplicates Z: 20 41.905 2.287 1.039 0.788 1.000 0.895 CB 1.600 20 residues pruned to eliminate duplicates Z: 19 41.821 2.176 1.210 0.917 0.944 0.722 CB 1.532 19 residues pruned to eliminate duplicates Z: 20 45.459 2.303 1.222 0.780 1.000 0.842 CB 1.593 26 residues pruned to eliminate duplicates Z: 19 40.547 2.237 1.041 0.891 1.000 0.722 CB 1.504 20 residues pruned to eliminate duplicates Z: 20 35.935 2.135 1.122 0.865 0.947 0.632 CB 1.407 20 residues pruned to eliminate duplicates Z: 20 44.118 2.297 1.223 0.762 1.000 0.684 CB 1.571 20 residues pruned to eliminate duplicates Z: 20 44.327 2.288 1.195 0.771 1.000 0.684 CB 1.594 20 residues pruned to eliminate duplicates Z: 21 43.265 2.257 1.260 0.747 0.950 0.750 CB 1.601 21 residues pruned to eliminate duplicates Z: 19 42.986 2.219 1.099 0.876 1.000 0.833 CB 1.580 19 residues pruned to eliminate duplicates Z: 20 40.910 2.299 1.127 0.781 0.947 0.632 CB 1.581 20 residues pruned to eliminate duplicates Z: 21 40.719 2.247 1.150 0.767 0.950 0.800 CB 1.565 21 residues pruned to eliminate duplicates Z: 21 36.680 2.214 1.147 0.733 0.950 0.700 CB 1.472 21 residues pruned to eliminate duplicates Z: 24 33.886 2.114 1.095 0.644 0.913 0.696 CB 1.527 24 residues pruned to eliminate duplicates Z: 9 5.645 1.563 0.501 0.388 0.750 0.625 CA 1.277 7 residues pruned to eliminate duplicates Z: 6 4.069 1.562 1.010 0.367 0.600 0.400 O 1.114 6 residues pruned to eliminate duplicates Z: 87 66.771 2.204 0.969 0.564 0.942 0.616 CA 1.655 93 residues pruned to eliminate duplicates Z: 6 4.629 1.659 0.390 0.416 0.800 0.600 N 1.226 6 residues pruned to eliminate duplicates Z: 83 72.969 2.264 0.961 0.618 0.951 0.707 CA 1.706 83 residues pruned to eliminate duplicates Z: 6 5.279 1.917 0.628 0.201 0.800 0.400 CA 1.348 6 residues pruned to eliminate duplicates Z: 25 48.860 2.357 1.045 0.757 0.958 0.667 CA 1.718 25 residues pruned to eliminate duplicates Z: 84 74.512 2.263 1.054 0.611 0.940 0.687 CB 1.685 84 residues pruned to eliminate duplicates Z: 84 76.367 2.266 1.019 0.618 0.952 0.675 CB 1.723 84 residues pruned to eliminate duplicates Z: 77 72.546 2.300 1.008 0.606 0.947 0.711 CB 1.720 77 residues pruned to eliminate duplicates Z: 26 49.905 2.356 1.061 0.757 0.920 0.640 CA 1.777 26 residues pruned to eliminate duplicates Z: 77 74.606 2.287 1.055 0.599 0.961 0.658 CB 1.725 77 residues pruned to eliminate duplicates Z: 76 76.321 2.310 1.056 0.611 0.960 0.613 CB 1.740 76 residues pruned to eliminate duplicates Z: 71 66.795 2.310 1.021 0.582 0.914 0.600 CB 1.729 71 residues pruned to eliminate duplicates Z: 84 72.314 2.254 0.966 0.607 0.952 0.675 CB 1.701 84 residues pruned to eliminate duplicates Z: 86 69.150 2.213 0.965 0.599 0.965 0.659 CB 1.628 86 residues pruned to eliminate duplicates Z: 74 73.901 2.275 1.071 0.630 0.945 0.644 CA 1.720 74 residues pruned to eliminate duplicates Z: 27 49.519 2.268 1.240 0.756 0.923 0.692 CA 1.648 27 residues pruned to eliminate duplicates Z: 75 79.073 2.315 1.087 0.627 0.959 0.635 CB 1.761 75 residues pruned to eliminate duplicates Z: 81 66.255 2.259 1.003 0.569 0.900 0.562 CB 1.702 81 residues pruned to eliminate duplicates Z: 82 68.665 2.255 0.956 0.577 0.926 0.593 CB 1.735 82 residues pruned to eliminate duplicates Z: 83 76.860 2.269 1.012 0.618 0.976 0.683 CA 1.705 84 residues pruned to eliminate duplicates Z: 20 35.631 2.238 1.313 0.738 0.842 0.316 CA 1.515 20 residues pruned to eliminate duplicates Z: 51 58.383 2.249 1.018 0.552 1.000 0.660 CA 1.730 51 residues pruned to eliminate duplicates Z: 81 67.632 2.218 0.989 0.553 0.950 0.637 CA 1.713 81 residues pruned to eliminate duplicates Z: 60 60.046 2.193 0.955 0.564 0.983 0.661 CA 1.744 60 residues pruned to eliminate duplicates Z: 58 58.606 2.218 0.973 0.557 0.982 0.632 CA 1.708 58 residues pruned to eliminate duplicates Z: 59 53.953 2.214 0.861 0.552 0.966 0.724 CA 1.693 59 residues pruned to eliminate duplicates Z: 85 70.907 2.245 1.008 0.608 0.917 0.571 CB 1.690 85 residues pruned to eliminate duplicates Z: 66 71.932 2.338 1.057 0.612 0.938 0.662 CA 1.777 66 residues pruned to eliminate duplicates Z: 50 61.221 2.238 1.131 0.565 0.980 0.673 CA 1.758 50 residues pruned to eliminate duplicates Z: 58 60.072 2.220 1.021 0.562 0.982 0.737 CA 1.699 58 residues pruned to eliminate duplicates Z: 61 49.700 2.185 0.891 0.553 0.917 0.683 CB 1.609 61 residues pruned to eliminate duplicates Z: 56 50.447 2.247 0.885 0.508 0.909 0.545 CA 1.753 56 residues pruned to eliminate duplicates Z: 81 77.329 2.250 1.080 0.616 0.950 0.675 CA 1.742 88 residues pruned to eliminate duplicates Z: 6 5.056 1.729 0.611 0.379 1.000 0.400 CA 0.923 6 residues pruned to eliminate duplicates Z: 76 78.637 2.312 1.100 0.619 0.947 0.707 CA 1.766 76 residues pruned to eliminate duplicates Z: 22 36.252 2.089 0.816 0.800 1.000 0.905 CA 1.605 22 residues pruned to eliminate duplicates Z: 59 55.284 2.194 0.963 0.539 0.948 0.655 CA 1.710 59 residues pruned to eliminate duplicates Z: 61 53.190 2.170 0.952 0.532 0.933 0.583 CA 1.684 61 residues pruned to eliminate duplicates Z: 59 60.487 2.198 1.052 0.552 0.966 0.707 CA 1.734 59 residues pruned to eliminate duplicates Z: 76 70.759 2.247 1.052 0.610 0.947 0.640 CB 1.686 76 residues pruned to eliminate duplicates Z: 84 66.837 2.185 0.936 0.589 0.940 0.699 CA 1.694 84 residues pruned to eliminate duplicates Z: 78 72.077 2.257 1.042 0.582 0.948 0.610 CB 1.737 78 residues pruned to eliminate duplicates Z: 75 79.592 2.299 1.094 0.628 0.959 0.662 CB 1.775 75 residues pruned to eliminate duplicates Z: 78 77.660 2.277 1.141 0.606 0.948 0.623 CB 1.732 78 residues pruned to eliminate duplicates Z: 80 78.833 2.274 1.117 0.604 0.949 0.620 CB 1.758 80 residues pruned to eliminate duplicates Z: 77 70.516 2.257 1.010 0.596 0.947 0.645 CA 1.717 77 residues pruned to eliminate duplicates Z: 58 53.682 2.210 0.977 0.545 0.930 0.614 CB 1.674 58 residues pruned to eliminate duplicates Z: 77 79.181 2.294 1.159 0.612 0.961 0.684 CB 1.716 77 residues pruned to eliminate duplicates Z: 83 67.286 2.212 1.020 0.572 0.915 0.610 CA 1.695 83 residues pruned to eliminate duplicates Z: 76 77.742 2.288 1.074 0.628 0.947 0.747 CB 1.772 76 residues pruned to eliminate duplicates Z: 74 67.279 2.260 1.063 0.565 0.918 0.589 CB 1.728 74 residues pruned to eliminate duplicates Z: 72 78.469 2.279 1.175 0.616 0.944 0.690 CB 1.784 72 residues pruned to eliminate duplicates Z: 80 78.117 2.271 1.099 0.611 0.949 0.633 CA 1.748 80 residues pruned to eliminate duplicates Z: 79 70.372 2.247 1.065 0.588 0.936 0.577 CB 1.687 79 residues pruned to eliminate duplicates Z: 59 51.087 2.135 1.066 0.490 0.914 0.569 CA 1.681 59 residues pruned to eliminate duplicates Z: 83 62.839 2.196 0.969 0.566 0.902 0.659 CB 1.668 83 residues pruned to eliminate duplicates Z: 48 62.800 2.298 1.145 0.566 0.979 0.596 CA 1.781 48 residues pruned to eliminate duplicates Z: 58 60.877 2.212 1.054 0.565 0.965 0.596 CA 1.728 58 residues pruned to eliminate duplicates Z: 60 61.694 2.197 1.123 0.547 0.966 0.746 CB 1.702 60 residues pruned to eliminate duplicates Z: 83 76.334 2.252 1.040 0.626 0.951 0.756 CB 1.713 83 residues pruned to eliminate duplicates Z: 83 75.426 2.249 1.048 0.606 0.951 0.695 CB 1.720 83 residues pruned to eliminate duplicates Z: 84 72.858 2.256 1.048 0.611 0.928 0.614 CB 1.680 84 residues pruned to eliminate duplicates Z: 76 73.402 2.263 1.064 0.596 0.947 0.587 CA 1.748 76 residues pruned to eliminate duplicates Z: 59 55.507 2.198 0.973 0.538 0.948 0.638 CA 1.707 59 residues pruned to eliminate duplicates Z: 75 76.613 2.289 1.105 0.620 0.932 0.676 CB 1.769 75 residues pruned to eliminate duplicates Z: 73 78.032 2.308 1.100 0.620 0.958 0.722 CA 1.767 73 residues pruned to eliminate duplicates Z: 61 56.797 2.173 1.047 0.534 0.950 0.667 CB 1.679 61 residues pruned to eliminate duplicates Z: 58 57.386 2.206 1.003 0.564 0.965 0.719 CB 1.676 58 residues pruned to eliminate duplicates Z: 84 74.018 2.261 0.996 0.609 0.964 0.687 CB 1.684 84 residues pruned to eliminate duplicates Z: 20 29.597 2.110 0.691 0.864 1.000 0.947 CB 1.396 20 residues pruned to eliminate duplicates Z: 22 32.039 2.099 0.720 0.750 1.000 0.667 CB 1.549 22 residues pruned to eliminate duplicates Z: 22 34.489 2.120 0.775 0.747 1.000 0.714 CB 1.604 22 residues pruned to eliminate duplicates Z: 22 30.367 2.118 0.701 0.705 0.952 0.810 CB 1.602 22 residues pruned to eliminate duplicates Z: 22 32.141 2.129 0.750 0.740 0.952 0.762 CB 1.594 22 residues pruned to eliminate duplicates Z: 22 30.835 2.100 0.719 0.740 0.952 0.762 CB 1.578 22 residues pruned to eliminate duplicates Z: 22 32.853 2.108 0.802 0.736 0.952 0.810 CB 1.603 22 residues pruned to eliminate duplicates Z: 22 32.880 2.108 0.695 0.731 1.000 0.762 CB 1.631 22 residues pruned to eliminate duplicates Z: 21 36.079 2.173 0.863 0.761 1.000 0.650 CB 1.581 21 residues pruned to eliminate duplicates Z: 22 31.828 2.100 0.723 0.736 0.952 0.810 CB 1.630 22 residues pruned to eliminate duplicates Z: 81 58.396 2.159 0.788 0.591 0.963 0.675 CB 1.610 100 residues pruned to eliminate duplicates Z: 21 33.724 2.166 0.779 0.784 0.950 0.750 CB 1.604 Z: 19 40.303 2.138 0.975 0.936 1.000 0.944 CB 1.566 21 residues pruned to eliminate duplicates Z: 20 36.356 2.054 0.973 0.903 1.000 0.842 CB 1.467 20 residues pruned to eliminate duplicates Z: 23 28.650 2.020 0.763 0.713 0.955 0.727 CB 1.482 23 residues pruned to eliminate duplicates Z: 21 33.515 2.171 0.753 0.781 0.950 0.750 CB 1.619 21 residues pruned to eliminate duplicates Z: 21 32.379 2.098 0.750 0.843 0.950 0.800 CB 1.545 21 residues pruned to eliminate duplicates Z: 19 40.616 2.144 0.938 0.914 1.000 0.889 CB 1.629 19 residues pruned to eliminate duplicates Z: 6 2.491 1.503 0.386 0.336 0.800 0.600 CB 0.800 4 residues pruned to eliminate duplicates Z: 6 2.148 1.459 0.529 0.352 0.800 0.400 CA 0.632 6 residues pruned to eliminate duplicates Z: 145 87.324 2.302 0.908 0.551 0.958 0.667 CB 1.644 145 residues pruned to eliminate duplicates Z: 14 14.614 1.952 0.944 0.466 0.846 0.538 CB 1.307 14 residues pruned to eliminate duplicates Z: 13 11.927 1.992 0.633 0.494 0.833 0.667 CB 1.277 13 residues pruned to eliminate duplicates Z: 15 11.459 2.028 0.702 0.406 0.857 0.714 CB 1.142 15 residues pruned to eliminate duplicates Z: 146 77.603 2.280 0.831 0.541 0.924 0.710 CB 1.604 146 residues pruned to eliminate duplicates Z: 55 30.691 2.116 0.764 0.440 0.889 0.519 CB 1.339 55 residues pruned to eliminate duplicates Z: 25 32.470 2.269 0.861 0.548 0.958 0.667 CB 1.563 27 residues pruned to eliminate duplicates Z: 6 4.139 1.683 0.309 0.424 1.000 1.000 CA 0.909 6 residues pruned to eliminate duplicates Z: 81 42.616 2.150 0.754 0.474 0.913 0.600 CB 1.421 81 residues pruned to eliminate duplicates Z: 135 85.436 2.315 0.956 0.544 0.940 0.634 CB 1.660 135 residues pruned to eliminate duplicates Z: 47 40.800 2.160 0.972 0.551 0.891 0.652 CB 1.508 47 residues pruned to eliminate duplicates Z: 56 35.951 2.211 0.746 0.476 0.873 0.564 CB 1.475 56 residues pruned to eliminate duplicates Z: 50 33.467 2.185 0.728 0.487 0.898 0.571 CB 1.428 50 residues pruned to eliminate duplicates Z: 31 31.790 2.155 0.763 0.588 0.900 0.500 CB 1.560 31 residues pruned to eliminate duplicates Z: 66 43.193 2.146 0.822 0.512 0.923 0.538 CB 1.466 66 residues pruned to eliminate duplicates Z: 115 69.945 2.293 0.917 0.519 0.904 0.596 CB 1.618 115 residues pruned to eliminate duplicates Z: 55 39.908 2.191 0.880 0.509 0.926 0.556 CB 1.410 55 residues pruned to eliminate duplicates Z: 103 59.996 2.218 0.904 0.497 0.912 0.608 CB 1.547 103 residues pruned to eliminate duplicates Z: 135 91.159 2.310 1.036 0.567 0.940 0.627 CB 1.669 135 residues pruned to eliminate duplicates Z: 47 28.343 2.108 0.889 0.435 0.913 0.500 CB 1.230 47 residues pruned to eliminate duplicates Z: 135 80.157 2.280 1.026 0.536 0.910 0.627 CB 1.589 135 residues pruned to eliminate duplicates Z: 53 32.105 2.143 0.787 0.481 0.846 0.558 CB 1.401 53 residues pruned to eliminate duplicates Z: 145 79.307 2.281 0.823 0.555 0.938 0.625 CB 1.606 145 residues pruned to eliminate duplicates Z: 30 33.209 2.164 0.908 0.602 0.931 0.483 CB 1.455 30 residues pruned to eliminate duplicates Z: 76 37.685 2.138 0.700 0.454 0.880 0.640 CB 1.426 76 residues pruned to eliminate duplicates Z: 146 87.684 2.306 0.959 0.552 0.924 0.655 CB 1.657 146 residues pruned to eliminate duplicates Z: 58 36.827 2.171 0.952 0.488 0.860 0.561 CB 1.355 58 residues pruned to eliminate duplicates Z: 56 35.267 2.193 0.764 0.490 0.855 0.582 CB 1.453 56 residues pruned to eliminate duplicates Z: 58 32.168 2.117 0.736 0.475 0.877 0.509 CB 1.356 58 residues pruned to eliminate duplicates Z: 27 17.545 2.122 0.683 0.329 0.885 0.538 CB 1.314 27 residues pruned to eliminate duplicates Z: 116 73.518 2.286 0.939 0.514 0.904 0.609 CB 1.687 116 residues pruned to eliminate duplicates Z: 19 16.275 1.987 0.825 0.380 0.889 0.722 CB 1.352 19 residues pruned to eliminate duplicates Z: 145 86.872 2.309 0.956 0.545 0.931 0.660 CB 1.648 145 residues pruned to eliminate duplicates Z: 82 49.128 2.227 0.807 0.495 0.914 0.605 CB 1.492 82 residues pruned to eliminate duplicates Z: 47 36.133 2.190 0.860 0.466 0.957 0.522 CB 1.417 47 residues pruned to eliminate duplicates Z: 57 43.760 2.203 0.917 0.501 0.964 0.554 CB 1.434 57 residues pruned to eliminate duplicates Z: 25 24.827 2.183 0.770 0.396 1.000 0.667 CB 1.464 25 residues pruned to eliminate duplicates Z: 47 30.576 2.110 0.839 0.442 0.891 0.630 CB 1.384 47 residues pruned to eliminate duplicates Z: 142 68.967 2.177 0.864 0.499 0.915 0.603 CB 1.566 142 residues pruned to eliminate duplicates Z: 141 83.947 2.278 0.916 0.520 0.957 0.686 CB 1.666 141 residues pruned to eliminate duplicates Z: 106 76.387 2.336 0.855 0.526 0.952 0.648 CA 1.762 106 residues pruned to eliminate duplicates Z: 47 24.508 2.096 0.566 0.354 0.913 0.609 CB 1.411 47 residues pruned to eliminate duplicates Z: 146 86.759 2.296 0.927 0.537 0.952 0.648 CB 1.650 146 residues pruned to eliminate duplicates Z: 103 83.067 2.358 0.992 0.540 0.961 0.637 CA 1.753 103 residues pruned to eliminate duplicates Z: 27 22.529 2.091 0.794 0.362 0.923 0.538 CB 1.479 27 residues pruned to eliminate duplicates Z: 81 66.403 2.339 0.902 0.513 0.925 0.575 CB 1.781 81 residues pruned to eliminate duplicates Z: 144 84.167 2.307 0.892 0.532 0.937 0.629 CB 1.668 144 residues pruned to eliminate duplicates Z: 104 82.926 2.337 0.953 0.544 0.981 0.689 CB 1.748 104 residues pruned to eliminate duplicates Z: 137 87.111 2.306 0.929 0.527 0.956 0.610 CB 1.712 137 residues pruned to eliminate duplicates Z: 101 84.566 2.360 1.003 0.556 0.970 0.710 CB 1.747 101 residues pruned to eliminate duplicates Z: 74 41.607 2.185 0.725 0.491 0.918 0.575 CB 1.421 74 residues pruned to eliminate duplicates Z: 115 78.825 2.313 0.911 0.518 0.965 0.702 CB 1.701 115 residues pruned to eliminate duplicates Z: 105 82.876 2.346 0.965 0.538 0.962 0.712 CB 1.767 105 residues pruned to eliminate duplicates Z: 103 82.871 2.331 0.968 0.552 0.980 0.676 CA 1.735 103 residues pruned to eliminate duplicates Z: 76 48.773 2.192 0.871 0.475 0.920 0.573 CB 1.531 76 residues pruned to eliminate duplicates Z: 107 77.356 2.307 0.895 0.533 0.962 0.660 CB 1.729 107 residues pruned to eliminate duplicates Z: 75 43.892 2.204 0.824 0.481 0.878 0.554 CB 1.472 75 residues pruned to eliminate duplicates Z: 136 83.158 2.304 0.942 0.534 0.941 0.644 CB 1.645 136 residues pruned to eliminate duplicates Z: 104 74.875 2.318 0.933 0.532 0.942 0.631 CA 1.695 104 residues pruned to eliminate duplicates Z: 102 75.708 2.343 0.885 0.542 0.941 0.693 CA 1.740 102 residues pruned to eliminate duplicates Z: 48 25.579 2.055 0.643 0.376 0.936 0.553 CB 1.348 48 residues pruned to eliminate duplicates Z: 143 84.525 2.283 0.971 0.525 0.923 0.648 CB 1.668 143 residues pruned to eliminate duplicates Z: 118 74.029 2.268 1.007 0.509 0.906 0.641 CB 1.645 118 residues pruned to eliminate duplicates Z: 103 78.167 2.328 0.972 0.538 0.941 0.667 CB 1.725 103 residues pruned to eliminate duplicates Z: 102 76.124 2.333 0.948 0.545 0.941 0.653 CB 1.697 102 residues pruned to eliminate duplicates Z: 146 84.484 2.290 0.920 0.532 0.924 0.676 CB 1.673 146 residues pruned to eliminate duplicates Z: 94 82.836 2.363 0.963 0.581 0.968 0.677 CA 1.770 94 residues pruned to eliminate duplicates Z: 117 73.777 2.285 0.888 0.518 0.931 0.621 CB 1.676 117 residues pruned to eliminate duplicates Z: 102 79.473 2.336 0.933 0.544 0.960 0.673 CA 1.746 102 residues pruned to eliminate duplicates Z: 107 83.047 2.317 0.949 0.567 0.972 0.689 CB 1.724 107 residues pruned to eliminate duplicates Z: 56 33.816 2.148 0.785 0.439 0.855 0.564 CB 1.482 56 residues pruned to eliminate duplicates Z: 88 67.117 2.296 0.947 0.563 0.931 0.575 CB 1.626 88 residues pruned to eliminate duplicates Z: 102 83.250 2.351 1.051 0.558 0.931 0.703 CB 1.744 102 residues pruned to eliminate duplicates Z: 146 74.898 2.222 0.866 0.524 0.890 0.676 CB 1.646 146 residues pruned to eliminate duplicates Z: 135 89.332 2.325 0.981 0.554 0.940 0.627 CB 1.691 135 residues pruned to eliminate duplicates Z: 116 82.891 2.300 0.988 0.532 0.948 0.643 CB 1.729 116 residues pruned to eliminate duplicates Z: 106 81.346 2.315 0.967 0.542 0.971 0.686 CB 1.721 106 residues pruned to eliminate duplicates Z: 115 83.678 2.327 1.017 0.552 0.956 0.667 CB 1.660 115 residues pruned to eliminate duplicates Z: 115 77.154 2.310 0.870 0.522 0.956 0.649 CB 1.711 115 residues pruned to eliminate duplicates Z: 145 85.453 2.292 0.956 0.525 0.931 0.590 CB 1.664 145 residues pruned to eliminate duplicates Z: 103 86.596 2.325 1.045 0.559 0.971 0.696 CA 1.754 103 residues pruned to eliminate duplicates Z: 60 50.337 2.314 0.884 0.496 0.932 0.576 CB 1.619 60 residues pruned to eliminate duplicates Z: 135 84.441 2.315 0.966 0.535 0.918 0.634 CB 1.687 135 residues pruned to eliminate duplicates Z: 152 80.231 2.261 0.919 0.524 0.914 0.636 CB 1.608 152 residues pruned to eliminate duplicates Z: 137 81.982 2.283 0.928 0.558 0.919 0.654 CB 1.642 137 residues pruned to eliminate duplicates Z: 104 81.398 2.330 0.976 0.549 0.971 0.689 CB 1.712 104 residues pruned to eliminate duplicates Z: 148 83.939 2.265 0.884 0.528 0.952 0.612 CB 1.657 148 residues pruned to eliminate duplicates Z: 75 73.242 2.348 1.102 0.577 0.919 0.649 CB 1.743 75 residues pruned to eliminate duplicates Z: 114 81.493 2.337 0.953 0.537 0.947 0.637 CB 1.711 114 residues pruned to eliminate duplicates Z: 107 75.373 2.299 0.966 0.541 0.925 0.670 CB 1.682 107 residues pruned to eliminate duplicates Z: 144 86.927 2.322 0.920 0.547 0.930 0.671 CB 1.673 144 residues pruned to eliminate duplicates Z: 144 83.295 2.231 0.954 0.536 0.951 0.629 CB 1.622 143 residues pruned to eliminate duplicates Z: 21 39.343 2.271 1.198 0.685 0.900 0.650 CA 1.654 21 residues pruned to eliminate duplicates Z: 87 65.061 2.304 0.885 0.500 0.965 0.674 CB 1.674 87 residues pruned to eliminate duplicates Z: 49 61.995 2.359 1.039 0.572 0.979 0.688 CA 1.772 49 residues pruned to eliminate duplicates Z: 34 50.049 2.406 0.981 0.608 0.970 0.818 CA 1.701 34 residues pruned to eliminate duplicates Z: 50 56.646 2.325 0.947 0.551 0.959 0.633 CA 1.773 50 residues pruned to eliminate duplicates Z: 51 57.559 2.316 1.004 0.543 0.960 0.680 CA 1.751 51 residues pruned to eliminate duplicates Z: 54 62.534 2.296 1.073 0.548 0.981 0.698 CB 1.755 54 residues pruned to eliminate duplicates Z: 50 66.766 2.332 1.158 0.556 1.000 0.735 CB 1.796 50 residues pruned to eliminate duplicates Z: 53 62.745 2.289 1.037 0.569 1.000 0.692 CA 1.745 53 residues pruned to eliminate duplicates Z: 36 53.950 2.395 1.142 0.598 0.914 0.686 CA 1.770 36 residues pruned to eliminate duplicates Z: 54 62.256 2.299 1.088 0.530 0.981 0.736 CB 1.763 54 residues pruned to eliminate duplicates Z: 52 58.592 2.297 1.008 0.545 0.980 0.647 CA 1.737 52 residues pruned to eliminate duplicates Z: 50 54.360 2.308 0.968 0.565 0.918 0.714 CA 1.748 50 residues pruned to eliminate duplicates Z: 49 69.106 2.369 1.237 0.583 0.979 0.688 CA 1.775 49 residues pruned to eliminate duplicates Z: 137 82.509 2.294 0.925 0.543 0.919 0.640 CB 1.670 137 residues pruned to eliminate duplicates Z: 146 85.416 2.289 0.990 0.545 0.903 0.703 CB 1.649 146 residues pruned to eliminate duplicates Z: 143 86.325 2.307 0.930 0.555 0.937 0.648 CB 1.647 143 residues pruned to eliminate duplicates Z: 48 62.996 2.390 1.037 0.595 0.979 0.766 CA 1.761 48 residues pruned to eliminate duplicates Z: 146 82.592 2.270 0.953 0.540 0.917 0.586 CB 1.622 146 residues pruned to eliminate duplicates Z: 144 81.572 2.230 0.924 0.531 0.930 0.629 CB 1.658 144 residues pruned to eliminate duplicates Z: 18 38.949 2.330 0.976 0.903 1.000 0.941 CA 1.462 18 residues pruned to eliminate duplicates Z: 116 83.555 2.308 1.047 0.532 0.957 0.617 CB 1.671 116 residues pruned to eliminate duplicates Z: 49 64.572 2.389 1.073 0.576 0.979 0.750 CA 1.786 49 residues pruned to eliminate duplicates Z: 49 61.460 2.338 1.149 0.591 0.979 0.729 CA 1.653 49 residues pruned to eliminate duplicates Z: 144 86.130 2.287 0.981 0.560 0.916 0.587 CB 1.637 144 residues pruned to eliminate duplicates Z: 49 66.773 2.358 1.192 0.574 1.000 0.750 CB 1.737 49 residues pruned to eliminate duplicates Z: 122 76.219 2.272 0.953 0.517 0.926 0.669 CB 1.659 122 residues pruned to eliminate duplicates Z: 49 65.914 2.373 1.175 0.573 0.958 0.729 CA 1.792 49 residues pruned to eliminate duplicates Z: 50 65.646 2.361 1.130 0.572 0.980 0.735 CA 1.776 50 residues pruned to eliminate duplicates Z: 54 58.967 2.289 1.074 0.555 0.943 0.585 CA 1.714 54 residues pruned to eliminate duplicates Z: 49 69.983 2.377 1.231 0.566 1.000 0.688 CA 1.786 49 residues pruned to eliminate duplicates Z: 49 65.607 2.355 1.139 0.592 1.000 0.708 CA 1.720 49 residues pruned to eliminate duplicates Z: 50 67.691 2.359 1.192 0.560 0.980 0.694 CA 1.802 50 residues pruned to eliminate duplicates Z: 145 82.343 2.290 0.947 0.525 0.924 0.604 CB 1.625 145 residues pruned to eliminate duplicates Z: 103 75.555 2.341 0.908 0.567 0.912 0.716 CB 1.721 103 residues pruned to eliminate duplicates Z: 55 59.661 2.273 1.146 0.528 0.944 0.685 CB 1.715 55 residues pruned to eliminate duplicates Z: 61 61.161 2.243 1.145 0.546 0.933 0.667 CB 1.681 61 residues pruned to eliminate duplicates Z: 50 63.327 2.308 1.082 0.575 1.000 0.735 CA 1.751 50 residues pruned to eliminate duplicates Z: 18 22.331 2.178 0.857 0.382 0.941 0.647 CB 1.614 18 residues pruned to eliminate duplicates Z: 119 74.980 2.280 0.974 0.515 0.915 0.653 CB 1.651 119 residues pruned to eliminate duplicates Z: 49 69.836 2.392 1.195 0.585 0.979 0.750 CA 1.807 49 residues pruned to eliminate duplicates Z: 53 56.753 2.281 1.005 0.549 0.962 0.673 CA 1.707 53 residues pruned to eliminate duplicates Z: 54 58.254 2.233 1.156 0.553 0.925 0.660 CA 1.708 54 residues pruned to eliminate duplicates Z: 54 58.778 2.268 1.074 0.546 0.962 0.717 CA 1.705 54 residues pruned to eliminate duplicates Z: 49 67.435 2.388 1.173 0.583 0.979 0.771 CA 1.769 49 residues pruned to eliminate duplicates Z: 51 64.068 2.304 1.104 0.563 1.000 0.680 CA 1.758 51 residues pruned to eliminate duplicates Z: 54 64.713 2.297 1.124 0.559 0.981 0.604 CB 1.754 54 residues pruned to eliminate duplicates Z: 75 76.093 2.319 1.112 0.598 0.932 0.689 CA 1.764 75 residues pruned to eliminate duplicates Z: 53 64.025 2.267 1.170 0.556 1.000 0.654 CB 1.708 53 residues pruned to eliminate duplicates Z: 78 66.818 2.194 0.996 0.576 0.948 0.714 CA 1.704 79 residues pruned to eliminate duplicates Z: 9 10.543 1.751 0.504 0.633 0.875 0.625 CB 1.427 9 residues pruned to eliminate duplicates Z: 9 12.572 1.863 0.625 0.669 1.000 0.625 CB 1.256 9 residues pruned to eliminate duplicates Z: 18 18.650 1.892 0.744 0.590 0.882 0.765 CB 1.425 18 residues pruned to eliminate duplicates Z: 11 13.835 1.735 0.912 0.648 0.800 0.800 CB 1.436 11 residues pruned to eliminate duplicates Z: 13 11.690 1.717 0.667 0.642 0.917 0.583 CB 1.126 13 residues pruned to eliminate duplicates Z: 9 11.581 1.608 0.811 0.824 1.000 0.750 CA 1.062 9 residues pruned to eliminate duplicates Z: 11 14.151 1.684 0.777 0.662 1.000 0.500 CA 1.288 11 residues pruned to eliminate duplicates Z: 12 14.252 1.710 0.713 0.648 0.909 0.545 CA 1.406 12 residues pruned to eliminate duplicates Z: 12 15.724 1.676 0.591 0.771 1.000 0.818 CB 1.399 12 residues pruned to eliminate duplicates Z: 25 18.221 1.751 0.784 0.637 0.917 0.750 CB 1.143 25 residues pruned to eliminate duplicates 337 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 19 D: 9 E: 83 F: 19 G: 172 H: 21 CC for partial structure against native data = 44.48 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.796, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.803, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.803, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.804, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.802, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.800, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.797, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1872 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 431 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 38.131 2.300 0.955 0.881 0.938 0.750 CA 1.638 B: 16 39.522 2.324 0.972 0.918 1.000 0.667 CA 1.570 C: 15 39.302 2.446 0.821 0.908 0.929 0.714 CA 1.803 16 residues pruned to eliminate duplicates D: 16 32.487 2.312 0.721 0.885 0.933 0.867 CA 1.632 16 residues pruned to eliminate duplicates E: 15 46.464 2.448 1.254 0.882 1.000 0.857 CA 1.628 15 residues pruned to eliminate duplicates F: 17 32.142 2.313 0.851 0.863 0.938 0.812 CA 1.469 17 residues pruned to eliminate duplicates G: 17 38.642 2.279 1.169 0.850 0.938 0.875 CA 1.544 17 residues pruned to eliminate duplicates H: 15 40.369 2.397 1.155 0.929 0.929 0.857 CA 1.573 16 residues pruned to eliminate duplicates I: 18 34.549 2.237 0.978 0.864 0.941 0.765 CA 1.475 18 residues pruned to eliminate duplicates J: 105 81.370 2.326 0.973 0.565 0.942 0.644 CB 1.733 15 residues pruned to eliminate duplicates K: 13 29.242 2.158 0.891 0.930 1.000 0.833 CA 1.447 L: 16 39.476 2.278 0.853 0.894 1.000 0.800 CB 1.732 M: 14 54.072 2.518 1.322 0.933 1.000 0.846 CA 1.790 14 residues pruned to eliminate duplicates N: 16 27.580 2.305 0.453 0.904 0.933 0.733 CA 1.624 16 residues pruned to eliminate duplicates O: 18 44.886 2.240 0.956 0.955 1.000 0.706 CB 1.707 16 residues pruned to eliminate duplicates P: 19 30.863 2.185 0.561 0.882 0.944 0.722 CA 1.633 19 residues pruned to eliminate duplicates Q: 16 42.226 2.296 1.081 0.895 1.000 0.800 CA 1.636 16 residues pruned to eliminate duplicates R: 19 36.377 2.159 0.714 0.935 1.000 0.778 CA 1.614 19 residues pruned to eliminate duplicates S: 18 35.666 2.387 0.946 0.883 0.941 0.882 CA 1.430 18 residues pruned to eliminate duplicates T: 17 39.880 2.381 0.904 0.915 1.000 0.812 CA 1.555 17 residues pruned to eliminate duplicates U: 50 56.419 2.334 0.987 0.557 0.918 0.755 CA 1.790 50 residues pruned to eliminate duplicates V: 14 18.493 2.057 0.279 0.936 1.000 0.923 CA 1.358 14 residues pruned to eliminate duplicates W: 18 44.404 2.291 1.097 0.905 1.000 0.882 CB 1.595 X: 129 64.243 2.196 0.782 0.495 0.922 0.609 CB 1.582 101 residues pruned to eliminate duplicates Y: 19 33.775 2.087 1.026 0.877 0.944 0.722 CA 1.448 19 residues pruned to eliminate duplicates Z: 18 45.948 2.343 1.179 0.911 1.000 0.471 CB 1.547 18 residues pruned to eliminate duplicates Z: 18 31.553 2.212 0.843 0.839 0.941 0.765 CA 1.490 18 residues pruned to eliminate duplicates Z: 16 44.392 2.410 1.398 0.863 0.867 0.600 CA 1.679 16 residues pruned to eliminate duplicates Z: 16 44.567 2.404 1.156 0.872 1.000 0.800 CA 1.618 16 residues pruned to eliminate duplicates Z: 96 72.225 2.300 0.971 0.544 0.926 0.611 CB 1.691 96 residues pruned to eliminate duplicates Z: 146 83.406 2.270 0.877 0.539 0.938 0.621 CB 1.668 120 residues pruned to eliminate duplicates Z: 19 36.355 2.185 0.737 0.934 1.000 0.778 CA 1.574 18 residues pruned to eliminate duplicates Z: 16 46.742 2.375 1.197 0.859 1.000 0.733 CA 1.702 16 residues pruned to eliminate duplicates Z: 19 41.440 2.256 1.072 0.856 1.000 0.833 CA 1.541 19 residues pruned to eliminate duplicates Z: 18 38.717 2.271 1.138 0.882 0.941 0.824 CB 1.487 18 residues pruned to eliminate duplicates Z: 13 25.563 1.979 0.794 0.845 1.000 0.750 CA 1.545 17 residues pruned to eliminate duplicates Z: 19 41.953 2.197 1.091 0.915 1.000 0.833 CB 1.521 19 residues pruned to eliminate duplicates Z: 19 36.953 2.209 0.708 0.907 1.000 0.833 CA 1.640 19 residues pruned to eliminate duplicates Z: 15 35.090 2.358 0.867 0.917 0.929 0.643 CA 1.620 15 residues pruned to eliminate duplicates Z: 26 32.232 2.186 0.879 0.561 0.960 0.640 CB 1.541 25 residues pruned to eliminate duplicates Z: 69 69.549 2.308 1.092 0.589 0.941 0.662 CB 1.704 38 residues pruned to eliminate duplicates Z: 18 36.359 2.206 0.765 0.885 1.000 0.824 CA 1.636 18 residues pruned to eliminate duplicates Z: 19 37.654 2.240 0.996 0.829 1.000 0.611 CA 1.494 19 residues pruned to eliminate duplicates Z: 18 20.278 2.252 0.208 0.880 0.941 0.882 CA 1.391 18 residues pruned to eliminate duplicates Z: 17 39.319 2.296 1.156 0.852 1.000 0.875 CA 1.469 17 residues pruned to eliminate duplicates Z: 16 39.447 2.396 1.121 0.830 0.867 0.533 CA 1.738 16 residues pruned to eliminate duplicates Z: 13 21.085 2.165 0.282 0.945 1.000 1.000 CB 1.517 13 residues pruned to eliminate duplicates Z: 19 39.217 2.120 0.852 0.910 1.000 0.667 CB 1.670 Z: 76 81.351 2.385 1.058 0.621 0.947 0.693 CA 1.804 76 residues pruned to eliminate duplicates Z: 17 41.940 2.355 0.970 0.901 1.000 0.750 CA 1.613 17 residues pruned to eliminate duplicates Z: 19 38.067 2.075 0.905 0.912 1.000 0.667 CB 1.608 19 residues pruned to eliminate duplicates Z: 11 15.584 2.086 0.664 0.613 0.900 0.600 CB 1.418 11 residues pruned to eliminate duplicates Z: 15 45.732 2.419 1.068 0.935 0.929 0.643 CA 1.834 15 residues pruned to eliminate duplicates Z: 8 7.533 1.925 0.737 0.382 0.714 0.714 CB 1.350 Z: 20 34.178 2.039 0.700 0.907 1.000 0.895 CB 1.608 19 residues pruned to eliminate duplicates Z: 23 24.752 2.212 0.762 0.447 0.909 0.591 CB 1.573 23 residues pruned to eliminate duplicates Z: 52 48.330 2.243 0.810 0.580 0.941 0.588 CA 1.641 52 residues pruned to eliminate duplicates Z: 18 39.201 2.272 0.885 0.915 1.000 0.882 CB 1.569 18 residues pruned to eliminate duplicates Z: 73 74.327 2.294 1.144 0.577 0.958 0.639 CB 1.725 73 residues pruned to eliminate duplicates Z: 14 20.227 2.139 1.034 0.431 0.846 0.615 CB 1.636 14 residues pruned to eliminate duplicates Z: 15 45.657 2.417 1.457 0.931 0.857 0.643 CA 1.676 15 residues pruned to eliminate duplicates Z: 17 39.522 2.258 1.094 0.844 1.000 0.875 CA 1.555 17 residues pruned to eliminate duplicates Z: 20 22.115 2.131 0.680 0.505 0.947 0.579 CB 1.488 20 residues pruned to eliminate duplicates Z: 6 3.798 1.625 0.604 0.465 0.800 0.400 N 0.844 Z: 19 33.593 2.191 0.819 0.854 0.944 0.778 CB 1.554 18 residues pruned to eliminate duplicates Z: 19 30.020 2.079 0.739 0.892 0.944 0.667 CB 1.489 19 residues pruned to eliminate duplicates Z: 16 41.125 2.354 1.083 0.892 0.933 0.667 CA 1.667 16 residues pruned to eliminate duplicates Z: 18 30.539 2.173 0.993 0.845 0.824 0.706 CA 1.544 18 residues pruned to eliminate duplicates Z: 19 39.382 2.126 0.919 0.911 1.000 0.722 CA 1.613 19 residues pruned to eliminate duplicates Z: 17 37.811 2.255 1.213 0.885 0.938 0.750 CA 1.459 17 residues pruned to eliminate duplicates Z: 17 41.372 2.275 1.186 0.867 0.938 0.688 CA 1.622 17 residues pruned to eliminate duplicates Z: 26 54.222 2.400 1.151 0.760 0.920 0.760 CA 1.812 16 residues pruned to eliminate duplicates Z: 39 22.119 1.933 0.747 0.455 0.789 0.474 CB 1.409 21 residues pruned to eliminate duplicates Z: 147 87.650 2.271 0.938 0.525 0.952 0.630 CB 1.690 148 residues pruned to eliminate duplicates Z: 18 52.032 2.387 1.259 0.905 1.000 0.647 CA 1.665 18 residues pruned to eliminate duplicates Z: 19 38.655 2.127 0.939 0.899 1.000 0.833 CB 1.578 20 residues pruned to eliminate duplicates Z: 17 45.258 2.336 1.175 0.906 1.000 0.688 CA 1.583 17 residues pruned to eliminate duplicates Z: 18 36.545 2.281 0.877 0.883 1.000 0.647 CB 1.497 18 residues pruned to eliminate duplicates Z: 18 20.442 2.109 0.191 0.937 1.000 1.000 CA 1.373 18 residues pruned to eliminate duplicates Z: 79 74.405 2.273 1.073 0.607 0.949 0.718 CB 1.703 77 residues pruned to eliminate duplicates Z: 51 61.895 2.308 1.128 0.554 0.960 0.680 CA 1.760 51 residues pruned to eliminate duplicates Z: 13 21.946 2.000 0.691 0.811 0.917 0.833 CA 1.559 13 residues pruned to eliminate duplicates Z: 19 32.057 2.168 0.645 0.876 1.000 0.611 CB 1.540 19 residues pruned to eliminate duplicates Z: 83 74.337 2.280 0.960 0.620 0.963 0.707 CB 1.702 83 residues pruned to eliminate duplicates Z: 77 78.193 2.301 1.108 0.611 0.947 0.684 CB 1.758 78 residues pruned to eliminate duplicates Z: 112 72.241 2.260 0.935 0.500 0.946 0.631 CB 1.657 112 residues pruned to eliminate duplicates Z: 19 33.885 2.078 0.768 0.880 1.000 0.778 CB 1.576 19 residues pruned to eliminate duplicates Z: 18 32.993 2.348 0.583 0.906 1.000 0.824 CA 1.531 18 residues pruned to eliminate duplicates Z: 12 8.425 1.695 0.652 0.633 0.818 0.636 CB 0.979 Z: 56 50.543 2.204 1.048 0.511 0.909 0.636 CB 1.643 56 residues pruned to eliminate duplicates Z: 12 25.413 2.123 0.555 0.887 1.000 0.818 N 1.673 12 residues pruned to eliminate duplicates Z: 49 59.638 2.366 0.975 0.572 0.979 0.688 CA 1.755 49 residues pruned to eliminate duplicates Z: 20 19.044 1.914 0.932 0.630 0.842 0.632 CB 1.241 11 residues pruned to eliminate duplicates Z: 19 34.786 2.186 0.939 0.890 0.944 0.833 CB 1.474 20 residues pruned to eliminate duplicates Z: 28 23.710 2.108 0.709 0.443 0.926 0.630 CB 1.450 28 residues pruned to eliminate duplicates Z: 25 27.590 2.209 0.935 0.575 0.917 0.708 CB 1.338 25 residues pruned to eliminate duplicates Z: 18 47.045 2.335 1.080 0.902 1.000 0.647 CB 1.675 18 residues pruned to eliminate duplicates Z: 18 36.708 2.339 0.932 0.885 0.941 0.824 CA 1.511 18 residues pruned to eliminate duplicates Z: 38 26.217 1.994 0.685 0.497 0.865 0.595 CB 1.487 38 residues pruned to eliminate duplicates Z: 13 19.502 2.139 0.503 0.880 0.917 0.833 CB 1.384 13 residues pruned to eliminate duplicates Z: 104 74.463 2.305 0.915 0.522 0.942 0.650 CA 1.728 104 residues pruned to eliminate duplicates Z: 13 26.164 2.178 0.719 0.916 1.000 0.750 CB 1.425 13 residues pruned to eliminate duplicates Z: 49 53.831 2.223 0.910 0.566 0.979 0.771 CB 1.754 52 residues pruned to eliminate duplicates Z: 24 16.258 1.819 0.625 0.611 0.870 0.739 CB 1.186 23 residues pruned to eliminate duplicates Z: 18 21.358 2.268 0.300 0.879 0.941 0.941 CA 1.353 18 residues pruned to eliminate duplicates Z: 20 20.708 1.946 0.646 0.582 0.895 0.684 CB 1.531 20 residues pruned to eliminate duplicates Z: 81 73.288 2.238 1.004 0.603 0.950 0.663 CA 1.744 72 residues pruned to eliminate duplicates Z: 129 79.279 2.257 0.905 0.554 0.938 0.602 CB 1.649 129 residues pruned to eliminate duplicates Z: 16 25.889 2.071 0.653 0.858 0.933 0.667 CB 1.541 16 residues pruned to eliminate duplicates Z: 15 41.303 2.392 1.371 0.914 0.857 0.500 CA 1.606 15 residues pruned to eliminate duplicates Z: 50 56.764 2.251 0.978 0.551 0.959 0.633 CB 1.807 50 residues pruned to eliminate duplicates Z: 8 8.978 1.769 0.375 0.440 1.000 0.857 CA 1.484 8 residues pruned to eliminate duplicates Z: 18 45.736 2.246 1.020 0.950 1.000 0.706 CA 1.686 18 residues pruned to eliminate duplicates Z: 6 4.143 1.566 1.163 0.287 0.600 0.400 N 1.159 6 residues pruned to eliminate duplicates Z: 145 83.437 2.300 0.913 0.550 0.924 0.660 CB 1.629 145 residues pruned to eliminate duplicates Z: 17 42.570 2.251 0.990 0.912 1.000 0.625 CB 1.683 17 residues pruned to eliminate duplicates Z: 13 29.429 2.172 0.932 0.932 1.000 0.833 CB 1.414 13 residues pruned to eliminate duplicates Z: 73 64.559 2.249 0.984 0.571 0.944 0.681 CB 1.685 73 residues pruned to eliminate duplicates Z: 15 46.329 2.421 1.067 0.922 1.000 0.714 CA 1.740 15 residues pruned to eliminate duplicates Z: 7 6.142 1.773 0.677 0.270 0.833 0.500 O 1.314 Z: 11 18.120 2.134 0.363 0.840 1.000 0.800 CA 1.470 11 residues pruned to eliminate duplicates Z: 41 26.653 2.123 0.654 0.424 0.900 0.625 CB 1.443 41 residues pruned to eliminate duplicates Z: 20 38.644 2.122 0.934 0.855 1.000 0.842 CA 1.595 20 residues pruned to eliminate duplicates Z: 50 51.866 2.197 0.974 0.544 0.959 0.673 CA 1.707 50 residues pruned to eliminate duplicates Z: 20 37.308 2.135 0.826 0.868 1.000 0.842 CA 1.605 19 residues pruned to eliminate duplicates Z: 19 30.392 2.065 0.733 0.886 1.000 0.889 CB 1.445 19 residues pruned to eliminate duplicates Z: 6 2.819 1.610 1.169 0.588 0.600 0.600 CB 0.553 Z: 20 33.411 2.097 0.762 0.848 1.000 0.842 CB 1.539 20 residues pruned to eliminate duplicates Z: 13 22.898 1.918 0.680 0.876 1.000 0.833 CA 1.490 13 residues pruned to eliminate duplicates Z: 19 30.836 2.122 0.628 0.907 1.000 0.833 CB 1.495 19 residues pruned to eliminate duplicates Z: 51 35.902 2.157 0.890 0.483 0.920 0.640 CB 1.378 51 residues pruned to eliminate duplicates Z: 12 20.179 2.030 0.359 0.894 1.000 0.818 CA 1.583 12 residues pruned to eliminate duplicates Z: 16 47.176 2.317 1.175 0.935 1.000 0.800 CA 1.684 16 residues pruned to eliminate duplicates Z: 53 59.972 2.258 1.060 0.537 0.962 0.596 CB 1.793 53 residues pruned to eliminate duplicates Z: 20 30.966 2.036 0.762 0.878 0.947 0.737 CB 1.517 20 residues pruned to eliminate duplicates Z: 20 35.762 2.044 0.869 0.896 1.000 0.789 CB 1.538 20 residues pruned to eliminate duplicates Z: 58 60.023 2.215 0.980 0.559 0.982 0.667 CB 1.742 58 residues pruned to eliminate duplicates Z: 12 16.032 2.053 0.277 0.906 1.000 1.000 CA 1.311 12 residues pruned to eliminate duplicates Z: 18 38.707 2.341 0.845 0.891 1.000 0.882 CA 1.563 18 residues pruned to eliminate duplicates Z: 19 37.708 2.194 0.945 0.883 0.944 0.778 CB 1.595 19 residues pruned to eliminate duplicates Z: 48 56.044 2.317 0.951 0.585 0.979 0.745 CA 1.702 48 residues pruned to eliminate duplicates Z: 16 43.719 2.322 1.182 0.923 0.933 0.600 CA 1.677 16 residues pruned to eliminate duplicates Z: 72 63.530 2.209 0.930 0.591 0.944 0.676 CB 1.718 71 residues pruned to eliminate duplicates Z: 19 34.875 2.133 1.026 0.844 1.000 0.833 CB 1.416 19 residues pruned to eliminate duplicates Z: 80 72.946 2.281 1.059 0.595 0.937 0.671 CB 1.705 80 residues pruned to eliminate duplicates Z: 6 4.876 1.783 0.291 0.781 1.000 0.400 CB 0.739 6 residues pruned to eliminate duplicates Z: 7 3.227 1.667 -0.085 0.285 0.833 0.500 N 1.321 Z: 19 38.098 2.119 1.037 0.928 1.000 0.944 CB 1.457 19 residues pruned to eliminate duplicates Z: 99 74.060 2.298 0.978 0.550 0.929 0.612 CB 1.687 99 residues pruned to eliminate duplicates Z: 6 6.573 1.656 0.842 0.408 0.800 0.200 CA 1.326 6 residues pruned to eliminate duplicates Z: 23 18.344 1.852 0.706 0.634 0.909 0.727 CB 1.201 22 residues pruned to eliminate duplicates Z: 73 78.582 2.341 1.091 0.618 0.931 0.639 CB 1.818 73 residues pruned to eliminate duplicates Z: 20 32.048 1.999 0.891 0.906 1.000 0.474 CB 1.383 20 residues pruned to eliminate duplicates Z: 57 34.109 2.131 0.753 0.487 0.857 0.625 CB 1.443 57 residues pruned to eliminate duplicates Z: 17 49.134 2.287 1.376 0.869 1.000 0.688 CA 1.651 17 residues pruned to eliminate duplicates Z: 31 34.362 2.173 0.861 0.635 0.867 0.600 CB 1.577 31 residues pruned to eliminate duplicates Z: 65 43.548 2.153 0.818 0.475 0.938 0.641 CB 1.522 65 residues pruned to eliminate duplicates Z: 51 60.759 2.309 1.010 0.556 1.000 0.660 CA 1.753 51 residues pruned to eliminate duplicates Z: 6 2.255 1.725 -0.153 0.675 1.000 1.000 CB 0.587 Z: 7 8.129 1.562 0.562 0.803 0.833 0.500 CA 1.253 7 residues pruned to eliminate duplicates Z: 14 38.393 2.378 0.959 0.913 0.923 0.846 CA 1.753 14 residues pruned to eliminate duplicates Z: 83 73.196 2.254 0.952 0.618 0.963 0.634 CB 1.706 83 residues pruned to eliminate duplicates Z: 49 33.794 2.193 0.856 0.451 0.896 0.604 CB 1.407 49 residues pruned to eliminate duplicates Z: 78 73.903 2.282 1.044 0.613 0.948 0.649 CB 1.711 78 residues pruned to eliminate duplicates Z: 50 55.854 2.301 1.027 0.549 0.959 0.755 CA 1.700 50 residues pruned to eliminate duplicates Z: 11 14.077 1.899 0.881 0.531 0.800 0.600 N 1.511 Z: 58 50.435 2.162 0.900 0.521 0.947 0.544 CA 1.681 58 residues pruned to eliminate duplicates Z: 38 52.625 2.318 1.223 0.662 0.865 0.595 CB 1.670 38 residues pruned to eliminate duplicates Z: 17 34.375 2.190 1.097 0.881 0.938 0.688 CA 1.445 17 residues pruned to eliminate duplicates Z: 18 48.435 2.134 1.360 0.909 1.000 0.471 CB 1.656 18 residues pruned to eliminate duplicates Z: 19 39.275 2.202 0.983 0.922 0.889 0.611 CB 1.677 19 residues pruned to eliminate duplicates Z: 8 7.572 1.774 0.463 0.534 0.857 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 137 83.750 2.276 0.941 0.529 0.941 0.632 CB 1.678 137 residues pruned to eliminate duplicates Z: 51 57.816 2.227 1.020 0.560 0.960 0.600 CA 1.787 51 residues pruned to eliminate duplicates Z: 25 28.932 2.197 0.814 0.503 0.958 0.625 CB 1.541 25 residues pruned to eliminate duplicates Z: 6 7.145 1.397 0.903 0.806 1.000 1.000 CA 0.920 6 residues pruned to eliminate duplicates Z: 72 42.200 2.184 0.791 0.434 0.930 0.577 CB 1.475 72 residues pruned to eliminate duplicates Z: 6 5.918 1.759 0.823 0.497 0.600 0.600 O 1.379 6 residues pruned to eliminate duplicates Z: 9 8.427 1.977 0.387 0.633 1.000 0.875 CB 0.958 9 residues pruned to eliminate duplicates Z: 12 18.984 1.980 0.459 0.905 1.000 0.909 CA 1.410 12 residues pruned to eliminate duplicates Z: 11 7.004 1.765 0.154 0.561 0.800 0.600 O 1.281 11 residues pruned to eliminate duplicates Z: 29 50.599 2.342 1.061 0.723 0.929 0.750 CB 1.745 29 residues pruned to eliminate duplicates Z: 60 51.455 2.236 0.841 0.537 0.932 0.712 CA 1.684 60 residues pruned to eliminate duplicates Z: 109 73.544 2.285 0.925 0.535 0.935 0.639 CB 1.662 109 residues pruned to eliminate duplicates Z: 19 37.082 2.108 0.856 0.901 1.000 0.833 CB 1.594 19 residues pruned to eliminate duplicates Z: 16 42.250 2.328 1.122 0.894 0.933 0.600 CB 1.698 16 residues pruned to eliminate duplicates Z: 13 24.577 1.955 0.778 0.863 1.000 0.833 CA 1.498 13 residues pruned to eliminate duplicates Z: 12 21.039 2.025 0.582 0.816 1.000 0.818 CA 1.505 12 residues pruned to eliminate duplicates Z: 68 71.408 2.272 1.028 0.639 0.940 0.687 CB 1.768 68 residues pruned to eliminate duplicates Z: 19 31.749 2.113 0.601 0.917 1.000 0.944 CB 1.561 19 residues pruned to eliminate duplicates Z: 84 70.107 2.255 0.977 0.610 0.916 0.687 CB 1.699 84 residues pruned to eliminate duplicates Z: 100 64.430 2.256 0.892 0.549 0.929 0.606 CB 1.557 100 residues pruned to eliminate duplicates Z: 19 22.893 2.113 0.381 0.868 0.944 0.667 CA 1.432 19 residues pruned to eliminate duplicates Z: 10 9.371 1.588 0.431 0.831 1.000 0.778 CB 1.032 10 residues pruned to eliminate duplicates Z: 76 46.640 2.167 0.870 0.504 0.907 0.627 CB 1.460 75 residues pruned to eliminate duplicates Z: 18 40.648 2.207 0.930 0.911 1.000 0.529 CA 1.640 18 residues pruned to eliminate duplicates Z: 18 30.405 2.331 0.583 0.895 1.000 0.882 CA 1.433 18 residues pruned to eliminate duplicates Z: 23 22.978 2.137 1.011 0.328 0.909 0.591 CA 1.514 23 residues pruned to eliminate duplicates Z: 18 40.807 2.274 1.188 0.890 1.000 0.765 CB 1.431 19 residues pruned to eliminate duplicates Z: 30 26.063 1.976 0.508 0.551 0.931 0.586 CB 1.659 30 residues pruned to eliminate duplicates Z: 138 82.999 2.278 0.926 0.526 0.927 0.657 CB 1.700 138 residues pruned to eliminate duplicates Z: 29 26.039 2.018 0.626 0.564 0.929 0.607 CB 1.518 29 residues pruned to eliminate duplicates Z: 19 35.460 2.142 1.097 0.885 0.944 0.611 CB 1.423 18 residues pruned to eliminate duplicates Z: 62 53.440 2.232 0.892 0.511 0.951 0.672 CB 1.685 62 residues pruned to eliminate duplicates Z: 12 11.353 1.960 0.531 0.586 0.909 0.727 CB 1.156 11 residues pruned to eliminate duplicates Z: 15 14.883 2.068 0.746 0.383 0.857 0.429 CB 1.456 15 residues pruned to eliminate duplicates Z: 12 22.161 1.945 0.846 0.780 0.909 0.909 CA 1.599 12 residues pruned to eliminate duplicates Z: 18 37.963 2.178 0.945 0.929 1.000 0.941 CB 1.522 18 residues pruned to eliminate duplicates Z: 27 48.342 2.318 1.168 0.730 0.885 0.654 CA 1.734 27 residues pruned to eliminate duplicates Z: 21 12.740 1.971 0.529 0.393 0.850 0.500 CB 1.245 28 residues pruned to eliminate duplicates Z: 14 26.481 2.152 1.233 0.483 1.000 0.692 CB 1.555 14 residues pruned to eliminate duplicates Z: 9 10.471 1.634 0.402 0.877 1.000 0.875 CB 1.173 9 residues pruned to eliminate duplicates Z: 13 26.959 2.175 0.970 0.921 1.000 0.667 CB 1.278 13 residues pruned to eliminate duplicates Z: 83 66.709 2.229 1.009 0.588 0.939 0.671 CB 1.610 84 residues pruned to eliminate duplicates Z: 9 13.033 2.192 0.749 0.797 0.625 0.375 CA 1.482 9 residues pruned to eliminate duplicates Z: 18 28.422 2.146 0.619 0.882 0.941 0.471 CA 1.525 18 residues pruned to eliminate duplicates Z: 18 32.537 2.168 0.619 0.901 1.000 0.882 CB 1.604 18 residues pruned to eliminate duplicates Z: 6 8.797 1.600 0.785 0.645 1.000 0.400 CB 1.203 Z: 6 4.178 1.756 0.450 0.627 1.000 0.600 CB 0.651 Z: 18 41.057 2.279 1.030 0.871 1.000 0.706 CB 1.570 19 residues pruned to eliminate duplicates Z: 12 25.915 2.080 1.006 0.857 0.909 0.636 CA 1.518 31 residues pruned to eliminate duplicates Z: 18 12.285 1.948 0.434 0.343 0.882 0.471 CB 1.433 18 residues pruned to eliminate duplicates Z: 45 61.929 2.380 1.080 0.616 1.000 0.705 CA 1.690 45 residues pruned to eliminate duplicates Z: 81 70.122 2.252 0.944 0.614 0.938 0.738 CB 1.715 81 residues pruned to eliminate duplicates Z: 9 7.330 1.748 0.644 0.604 0.875 0.625 CB 0.934 Z: 57 33.128 2.115 0.753 0.459 0.857 0.536 CB 1.453 57 residues pruned to eliminate duplicates Z: 13 28.584 2.189 0.988 0.901 1.000 0.417 CB 1.353 13 residues pruned to eliminate duplicates Z: 12 18.363 2.046 0.385 0.838 0.909 0.909 CA 1.607 12 residues pruned to eliminate duplicates Z: 17 13.913 1.939 0.205 0.525 0.875 0.688 CB 1.659 17 residues pruned to eliminate duplicates Z: 31 32.572 2.139 0.866 0.625 0.867 0.567 CB 1.528 31 residues pruned to eliminate duplicates Z: 7 4.140 2.007 -0.333 0.532 1.000 0.833 CB 1.223 Z: 13 12.515 2.099 0.553 0.428 0.917 0.583 CB 1.302 13 residues pruned to eliminate duplicates Z: 15 22.303 2.151 1.178 0.762 0.714 0.286 CB 1.412 15 residues pruned to eliminate duplicates Z: 10 12.181 1.937 0.926 0.670 0.778 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 21 32.424 2.139 0.827 0.782 0.950 0.650 CB 1.523 21 residues pruned to eliminate duplicates Z: 7 8.663 1.723 0.861 0.783 0.833 0.667 CB 1.032 Z: 16 29.427 2.164 0.650 0.736 1.000 0.800 CB 1.722 16 residues pruned to eliminate duplicates Z: 18 48.666 2.239 1.280 0.943 1.000 0.824 CB 1.602 18 residues pruned to eliminate duplicates Z: 38 57.170 2.346 1.068 0.611 0.973 0.757 CA 1.792 38 residues pruned to eliminate duplicates Z: 10 5.876 1.610 0.572 0.365 0.778 0.444 N 1.151 Z: 6 4.191 2.011 0.023 0.351 1.000 0.200 CB 1.070 Z: 12 15.232 1.899 0.894 0.645 0.909 0.636 CB 1.226 12 residues pruned to eliminate duplicates Z: 72 80.048 2.284 1.112 0.632 0.944 0.676 CA 1.843 80 residues pruned to eliminate duplicates Z: 15 29.744 2.222 1.238 0.494 0.929 0.786 CB 1.733 15 residues pruned to eliminate duplicates Z: 25 27.563 2.175 0.741 0.577 0.917 0.667 CB 1.505 25 residues pruned to eliminate duplicates Z: 16 36.940 2.287 1.038 0.869 0.933 0.800 CA 1.601 16 residues pruned to eliminate duplicates Z: 19 26.620 2.034 0.571 0.734 1.000 0.778 CA 1.590 19 residues pruned to eliminate duplicates Z: 54 52.787 2.209 0.937 0.518 0.962 0.660 CB 1.730 54 residues pruned to eliminate duplicates Z: 10 9.309 1.624 0.155 0.845 1.000 1.000 CA 1.230 10 residues pruned to eliminate duplicates Z: 82 78.291 2.298 1.067 0.615 0.938 0.728 CB 1.751 82 residues pruned to eliminate duplicates Z: 30 19.460 2.084 0.736 0.393 0.897 0.517 CB 1.247 30 residues pruned to eliminate duplicates Z: 15 50.390 2.440 1.185 0.935 1.000 0.643 CB 1.761 15 residues pruned to eliminate duplicates Z: 13 23.346 1.885 0.965 0.844 0.917 0.500 CA 1.477 13 residues pruned to eliminate duplicates Z: 8 4.506 1.393 0.028 0.835 1.000 0.714 CB 0.891 8 residues pruned to eliminate duplicates Z: 17 7.692 1.725 0.627 0.216 0.812 0.500 CB 1.177 17 residues pruned to eliminate duplicates Z: 49 54.378 2.251 0.848 0.580 0.979 0.708 CA 1.785 49 residues pruned to eliminate duplicates Z: 7 4.069 1.709 0.343 0.386 0.667 0.500 CA 1.226 Z: 36 56.217 2.382 1.065 0.642 0.943 0.800 CA 1.794 36 residues pruned to eliminate duplicates Z: 10 5.342 1.751 0.138 0.475 0.778 0.556 CB 1.177 7 residues pruned to eliminate duplicates Z: 38 23.240 1.958 0.550 0.441 0.865 0.595 CB 1.547 38 residues pruned to eliminate duplicates Z: 59 47.522 2.181 0.919 0.510 0.914 0.690 CA 1.615 59 residues pruned to eliminate duplicates Z: 12 3.648 1.731 0.303 0.238 0.636 0.364 CB 1.038 Z: 11 15.303 1.999 0.709 0.651 1.000 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 24 21.286 2.114 0.631 0.419 0.913 0.522 CA 1.534 24 residues pruned to eliminate duplicates Z: 46 43.667 2.108 0.813 0.615 0.956 0.733 CB 1.599 46 residues pruned to eliminate duplicates Z: 17 49.595 2.261 1.155 0.920 1.000 0.812 CB 1.792 17 residues pruned to eliminate duplicates Z: 6 7.547 1.572 0.702 0.625 1.000 0.800 CB 1.122 Z: 8 7.917 1.895 0.430 0.709 1.000 0.571 CB 0.914 Z: 37 46.393 2.288 0.829 0.660 0.972 0.806 CA 1.638 37 residues pruned to eliminate duplicates Z: 73 70.763 2.274 0.987 0.612 0.944 0.708 CA 1.758 73 residues pruned to eliminate duplicates Z: 13 13.756 2.047 0.687 0.840 0.833 0.417 CB 1.030 13 residues pruned to eliminate duplicates Z: 12 20.871 2.198 0.693 0.718 0.818 0.545 CB 1.697 12 residues pruned to eliminate duplicates Z: 10 21.950 2.088 0.960 0.690 1.000 0.889 CB 1.503 11 residues pruned to eliminate duplicates Z: 14 9.012 1.813 0.505 0.488 0.846 0.769 CB 1.095 14 residues pruned to eliminate duplicates Z: 13 5.956 1.620 0.925 0.334 0.583 0.500 N 1.133 Z: 30 42.795 2.256 1.034 0.709 0.862 0.759 CB 1.661 30 residues pruned to eliminate duplicates Z: 112 81.743 2.299 1.056 0.556 0.946 0.658 CB 1.643 112 residues pruned to eliminate duplicates Z: 13 10.590 1.871 0.401 0.465 0.833 0.417 CB 1.450 13 residues pruned to eliminate duplicates Z: 21 28.336 2.097 0.786 0.789 0.900 0.700 CB 1.459 21 residues pruned to eliminate duplicates Z: 37 47.232 2.259 1.070 0.569 0.944 0.667 CA 1.668 37 residues pruned to eliminate duplicates Z: 27 18.700 1.861 0.586 0.506 0.808 0.654 CB 1.529 27 residues pruned to eliminate duplicates Z: 145 85.744 2.286 0.915 0.545 0.944 0.611 CB 1.654 145 residues pruned to eliminate duplicates Z: 17 44.975 2.341 1.095 0.914 1.000 0.750 CA 1.622 17 residues pruned to eliminate duplicates Z: 50 63.408 2.326 1.145 0.573 0.959 0.714 CA 1.764 50 residues pruned to eliminate duplicates Z: 75 39.507 2.153 0.825 0.447 0.838 0.541 CB 1.474 75 residues pruned to eliminate duplicates Z: 18 35.665 2.265 0.843 0.880 0.941 0.706 CB 1.596 18 residues pruned to eliminate duplicates Z: 12 10.434 1.972 0.645 0.473 0.727 0.545 CB 1.370 12 residues pruned to eliminate duplicates Z: 20 33.558 2.034 0.812 0.916 1.000 0.842 CB 1.475 20 residues pruned to eliminate duplicates Z: 19 29.532 2.167 0.775 0.705 0.944 0.889 CB 1.589 19 residues pruned to eliminate duplicates Z: 21 23.199 1.899 0.608 0.662 1.000 0.600 CB 1.462 21 residues pruned to eliminate duplicates Z: 31 40.362 2.269 0.958 0.675 0.900 0.700 CB 1.568 31 residues pruned to eliminate duplicates Z: 11 19.977 2.036 0.495 0.818 1.000 0.600 CA 1.575 11 residues pruned to eliminate duplicates Z: 14 27.133 2.199 0.778 0.846 0.846 0.615 CA 1.690 14 residues pruned to eliminate duplicates Z: 81 66.554 2.196 1.079 0.609 0.887 0.575 CB 1.656 81 residues pruned to eliminate duplicates Z: 79 65.445 2.212 1.047 0.576 0.923 0.551 CB 1.648 79 residues pruned to eliminate duplicates Z: 48 39.376 2.137 0.937 0.472 0.936 0.617 CB 1.524 48 residues pruned to eliminate duplicates Z: 20 18.823 1.946 0.644 0.405 1.000 0.421 CB 1.491 20 residues pruned to eliminate duplicates Z: 92 77.363 2.352 0.953 0.562 0.956 0.692 CA 1.739 92 residues pruned to eliminate duplicates Z: 65 65.132 2.253 1.011 0.601 0.969 0.656 CB 1.685 65 residues pruned to eliminate duplicates Z: 72 64.338 2.257 0.979 0.578 0.901 0.493 CB 1.759 72 residues pruned to eliminate duplicates 9 1.969 1.697 0.208 0.425 0.500 0.500 CB 0.734 ? Z: 7 3.505 1.286 0.599 0.453 0.833 0.333 CB 0.876 Z: 6 3.831 1.232 0.280 0.809 1.000 0.800 N 0.830 6 residues pruned to eliminate duplicates Z: 76 43.288 2.166 0.735 0.460 0.933 0.600 CB 1.484 76 residues pruned to eliminate duplicates Z: 22 17.375 1.849 0.759 0.555 0.762 0.619 CB 1.451 22 residues pruned to eliminate duplicates Z: 29 27.140 2.076 0.651 0.556 0.929 0.571 CB 1.525 29 residues pruned to eliminate duplicates Z: 12 12.269 1.854 0.184 0.884 1.000 0.909 CA 1.217 12 residues pruned to eliminate duplicates Z: 52 56.933 2.284 1.029 0.563 0.961 0.765 CB 1.683 52 residues pruned to eliminate duplicates Z: 65 56.784 2.268 1.016 0.540 0.922 0.672 CB 1.619 65 residues pruned to eliminate duplicates Z: 13 29.562 2.154 0.971 0.910 1.000 0.667 CB 1.426 13 residues pruned to eliminate duplicates Z: 113 75.957 2.274 0.851 0.555 0.929 0.679 CB 1.740 113 residues pruned to eliminate duplicates Z: 38 25.643 1.949 0.750 0.539 0.919 0.703 CB 1.294 38 residues pruned to eliminate duplicates Z: 146 83.929 2.278 0.904 0.538 0.931 0.683 CB 1.662 146 residues pruned to eliminate duplicates Z: 7 6.109 1.533 0.902 0.610 0.667 0.333 CA 1.155 7 residues pruned to eliminate duplicates Z: 51 48.189 2.150 0.989 0.527 0.920 0.640 CB 1.688 51 residues pruned to eliminate duplicates Z: 13 17.273 2.122 0.755 0.435 0.917 0.750 CB 1.561 13 residues pruned to eliminate duplicates Z: 7 13.926 1.666 0.890 0.774 1.000 0.833 N 1.417 Z: 10 8.676 1.900 0.660 0.375 0.778 0.556 CA 1.347 10 residues pruned to eliminate duplicates Z: 71 53.494 2.245 0.923 0.519 0.929 0.657 CB 1.565 71 residues pruned to eliminate duplicates Z: 18 40.857 2.291 0.996 0.883 1.000 0.824 CB 1.567 18 residues pruned to eliminate duplicates Z: 35 27.225 2.121 0.712 0.474 0.882 0.500 CB 1.496 35 residues pruned to eliminate duplicates Z: 49 24.504 2.105 0.541 0.403 0.854 0.583 CB 1.414 49 residues pruned to eliminate duplicates Z: 10 3.785 1.576 0.158 0.347 0.778 0.444 CB 1.050 Z: 11 25.299 2.313 0.899 0.832 0.900 0.600 CA 1.520 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.788 1.783 0.592 0.522 0.800 0.200 CA 1.309 10 residues pruned to eliminate duplicates Z: 6 6.070 1.620 0.628 0.567 0.800 0.400 CA 1.206 6 residues pruned to eliminate duplicates Z: 6 8.034 1.632 0.680 0.646 1.000 0.600 CA 1.144 6 residues pruned to eliminate duplicates Z: 9 6.370 1.683 0.626 0.398 0.875 0.375 CB 1.047 5 residues pruned to eliminate duplicates Z: 6 8.737 1.732 0.408 0.720 1.000 0.600 CA 1.313 Z: 6 8.177 1.781 0.296 0.720 1.000 0.600 CA 1.300 6 residues pruned to eliminate duplicates Z: 6 6.320 1.725 0.363 0.681 0.800 0.600 CA 1.273 6 residues pruned to eliminate duplicates Z: 20 45.935 2.314 1.241 0.773 1.000 0.789 CB 1.596 19 residues pruned to eliminate duplicates Z: 19 44.203 2.213 1.176 0.860 1.000 0.833 CB 1.591 19 residues pruned to eliminate duplicates Z: 21 41.123 2.243 1.096 0.737 1.000 0.750 CB 1.581 21 residues pruned to eliminate duplicates Z: 22 38.539 2.143 1.187 0.717 1.000 0.762 CB 1.474 22 residues pruned to eliminate duplicates Z: 20 43.228 2.323 1.144 0.775 0.947 0.684 CB 1.648 20 residues pruned to eliminate duplicates Z: 19 37.871 2.182 1.166 0.835 0.889 0.722 CB 1.592 19 residues pruned to eliminate duplicates Z: 21 38.139 2.211 1.177 0.732 0.950 0.800 CB 1.514 21 residues pruned to eliminate duplicates Z: 20 45.211 2.317 1.260 0.779 0.947 0.789 CB 1.635 20 residues pruned to eliminate duplicates Z: 18 40.167 2.290 1.022 0.889 1.000 0.765 CB 1.514 18 residues pruned to eliminate duplicates Z: 20 43.076 2.319 1.150 0.773 0.947 0.737 CB 1.643 20 residues pruned to eliminate duplicates Z: 21 37.901 2.210 1.141 0.745 0.950 0.700 CB 1.514 20 residues pruned to eliminate duplicates Z: 18 42.407 2.277 1.122 0.910 1.000 0.824 CB 1.510 18 residues pruned to eliminate duplicates Z: 20 45.881 2.321 1.250 0.782 0.947 0.789 CB 1.660 20 residues pruned to eliminate duplicates Z: 19 37.680 2.193 1.043 0.850 1.000 0.611 CB 1.468 19 residues pruned to eliminate duplicates Z: 20 44.337 2.294 1.225 0.775 0.947 0.579 CB 1.649 20 residues pruned to eliminate duplicates Z: 22 34.748 2.141 1.153 0.701 0.952 0.762 CB 1.438 21 residues pruned to eliminate duplicates Z: 19 45.002 2.324 1.204 0.805 1.000 0.611 CB 1.588 19 residues pruned to eliminate duplicates Z: 11 6.122 1.640 0.483 0.313 0.700 0.400 CB 1.399 7 residues pruned to eliminate duplicates Z: 6 2.380 1.352 0.168 0.410 0.800 0.600 N 0.927 6 residues pruned to eliminate duplicates Z: 7 5.284 1.803 0.183 0.405 0.833 0.667 CA 1.341 7 residues pruned to eliminate duplicates Z: 77 72.759 2.308 0.991 0.611 0.947 0.671 CB 1.726 77 residues pruned to eliminate duplicates Z: 76 75.805 2.311 1.000 0.626 0.960 0.680 CB 1.753 76 residues pruned to eliminate duplicates Z: 27 45.466 2.346 0.990 0.724 0.885 0.692 CB 1.764 27 residues pruned to eliminate duplicates Z: 83 73.822 2.284 0.945 0.625 0.939 0.756 CA 1.737 83 residues pruned to eliminate duplicates Z: 73 75.609 2.304 1.006 0.650 0.944 0.667 CA 1.775 73 residues pruned to eliminate duplicates Z: 83 73.985 2.277 0.954 0.615 0.951 0.707 CB 1.731 83 residues pruned to eliminate duplicates Z: 84 70.414 2.270 0.944 0.616 0.916 0.699 CB 1.714 84 residues pruned to eliminate duplicates Z: 82 73.058 2.283 0.949 0.620 0.951 0.753 CB 1.714 82 residues pruned to eliminate duplicates Z: 28 47.497 2.304 1.045 0.746 0.889 0.667 CB 1.751 28 residues pruned to eliminate duplicates Z: 75 73.480 2.302 0.974 0.615 0.959 0.649 CB 1.758 75 residues pruned to eliminate duplicates Z: 27 42.369 2.315 0.906 0.697 0.923 0.615 CB 1.704 27 residues pruned to eliminate duplicates Z: 77 65.304 2.277 0.923 0.570 0.934 0.658 CB 1.710 77 residues pruned to eliminate duplicates Z: 77 76.549 2.312 1.009 0.621 0.961 0.684 CB 1.755 77 residues pruned to eliminate duplicates Z: 73 72.893 2.323 0.992 0.633 0.944 0.694 CB 1.734 73 residues pruned to eliminate duplicates Z: 76 70.838 2.309 0.991 0.613 0.920 0.720 CB 1.738 76 residues pruned to eliminate duplicates Z: 77 66.399 2.304 0.890 0.582 0.921 0.632 CA 1.755 77 residues pruned to eliminate duplicates Z: 26 51.483 2.387 1.178 0.725 0.920 0.760 CA 1.757 26 residues pruned to eliminate duplicates Z: 75 70.189 2.295 0.980 0.600 0.946 0.662 CB 1.726 75 residues pruned to eliminate duplicates Z: 84 75.340 2.271 1.018 0.618 0.952 0.711 CB 1.696 84 residues pruned to eliminate duplicates Z: 83 70.557 2.275 0.871 0.626 0.939 0.683 CB 1.731 83 residues pruned to eliminate duplicates Z: 77 74.175 2.300 1.022 0.608 0.947 0.697 CB 1.744 77 residues pruned to eliminate duplicates Z: 88 69.913 2.261 1.001 0.601 0.931 0.667 CB 1.616 88 residues pruned to eliminate duplicates Z: 74 77.866 2.329 1.063 0.629 0.932 0.685 CB 1.804 74 residues pruned to eliminate duplicates Z: 77 76.259 2.299 1.055 0.623 0.947 0.684 CB 1.740 77 residues pruned to eliminate duplicates Z: 77 75.994 2.308 1.048 0.620 0.934 0.737 CB 1.762 77 residues pruned to eliminate duplicates Z: 78 71.228 2.283 0.977 0.610 0.948 0.701 CB 1.708 78 residues pruned to eliminate duplicates Z: 77 76.561 2.300 1.026 0.628 0.947 0.737 CB 1.765 77 residues pruned to eliminate duplicates Z: 84 73.399 2.257 0.966 0.627 0.952 0.795 CB 1.693 84 residues pruned to eliminate duplicates Z: 76 73.684 2.301 1.026 0.622 0.947 0.667 CB 1.717 76 residues pruned to eliminate duplicates Z: 84 75.571 2.271 1.027 0.614 0.964 0.735 CB 1.678 84 residues pruned to eliminate duplicates Z: 84 74.047 2.251 1.033 0.620 0.928 0.675 CB 1.710 84 residues pruned to eliminate duplicates Z: 74 71.099 2.297 1.001 0.610 0.904 0.726 CB 1.804 74 residues pruned to eliminate duplicates Z: 76 67.931 2.269 1.015 0.599 0.933 0.587 CB 1.672 76 residues pruned to eliminate duplicates Z: 97 71.048 2.184 0.939 0.610 0.927 0.698 CB 1.665 105 residues pruned to eliminate duplicates Z: 8 11.499 1.794 1.038 0.520 0.857 0.571 CA 1.360 8 residues pruned to eliminate duplicates Z: 57 54.870 2.223 0.892 0.551 0.982 0.643 CB 1.690 57 residues pruned to eliminate duplicates Z: 81 70.703 2.249 0.977 0.596 0.938 0.650 CB 1.731 81 residues pruned to eliminate duplicates Z: 75 75.640 2.266 1.033 0.616 0.959 0.649 CB 1.782 75 residues pruned to eliminate duplicates Z: 81 68.023 2.251 0.904 0.587 0.938 0.725 CB 1.742 81 residues pruned to eliminate duplicates Z: 85 67.416 2.214 0.967 0.601 0.917 0.714 CB 1.674 85 residues pruned to eliminate duplicates Z: 71 72.494 2.278 0.964 0.636 0.971 0.729 CA 1.755 71 residues pruned to eliminate duplicates Z: 71 79.749 2.298 1.103 0.632 0.957 0.700 CA 1.819 71 residues pruned to eliminate duplicates Z: 77 76.399 2.298 1.064 0.624 0.947 0.632 CB 1.735 77 residues pruned to eliminate duplicates Z: 84 67.299 2.228 0.939 0.596 0.952 0.578 CB 1.639 84 residues pruned to eliminate duplicates Z: 59 56.788 2.186 0.968 0.555 0.966 0.655 CB 1.702 59 residues pruned to eliminate duplicates Z: 85 73.029 2.246 0.993 0.605 0.952 0.667 CB 1.691 85 residues pruned to eliminate duplicates Z: 83 69.842 2.247 1.047 0.592 0.927 0.610 CB 1.657 83 residues pruned to eliminate duplicates Z: 59 56.288 2.199 0.986 0.565 0.966 0.655 CB 1.646 59 residues pruned to eliminate duplicates Z: 80 66.179 2.229 0.978 0.582 0.949 0.646 CB 1.645 80 residues pruned to eliminate duplicates Z: 73 79.071 2.298 1.066 0.632 0.958 0.653 CB 1.810 73 residues pruned to eliminate duplicates Z: 76 80.483 2.317 1.120 0.625 0.973 0.680 CB 1.728 76 residues pruned to eliminate duplicates Z: 74 80.827 2.302 1.141 0.629 0.973 0.603 CB 1.748 74 residues pruned to eliminate duplicates Z: 49 60.806 2.263 1.082 0.586 0.958 0.625 CB 1.790 49 residues pruned to eliminate duplicates Z: 73 72.193 2.271 1.095 0.589 0.931 0.681 CB 1.764 73 residues pruned to eliminate duplicates Z: 54 53.837 2.220 1.003 0.539 0.943 0.509 CB 1.697 54 residues pruned to eliminate duplicates Z: 49 55.947 2.257 0.978 0.549 1.000 0.646 CB 1.725 49 residues pruned to eliminate duplicates Z: 59 54.361 2.174 1.024 0.525 0.948 0.603 CB 1.669 59 residues pruned to eliminate duplicates Z: 83 75.468 2.270 1.068 0.623 0.951 0.598 CB 1.662 83 residues pruned to eliminate duplicates Z: 74 76.151 2.307 1.094 0.605 0.945 0.616 CB 1.766 74 residues pruned to eliminate duplicates Z: 80 74.243 2.242 1.000 0.593 0.975 0.684 CB 1.749 80 residues pruned to eliminate duplicates Z: 50 58.390 2.270 1.021 0.573 0.980 0.714 CB 1.731 50 residues pruned to eliminate duplicates Z: 59 52.080 2.174 0.933 0.558 0.966 0.724 CB 1.593 59 residues pruned to eliminate duplicates Z: 59 56.858 2.200 0.954 0.560 0.966 0.741 CA 1.697 59 residues pruned to eliminate duplicates Z: 78 72.112 2.300 1.015 0.613 0.948 0.675 CB 1.680 78 residues pruned to eliminate duplicates Z: 62 57.217 2.187 1.019 0.545 0.934 0.639 CB 1.699 62 residues pruned to eliminate duplicates Z: 60 56.638 2.200 1.000 0.551 0.949 0.661 CB 1.680 60 residues pruned to eliminate duplicates Z: 55 54.627 2.228 1.017 0.533 0.944 0.685 CB 1.695 55 residues pruned to eliminate duplicates Z: 77 74.312 2.277 1.046 0.600 0.934 0.632 CA 1.779 77 residues pruned to eliminate duplicates Z: 76 74.382 2.297 1.091 0.614 0.933 0.667 CB 1.720 76 residues pruned to eliminate duplicates Z: 57 55.008 2.232 0.967 0.564 0.929 0.589 CB 1.694 57 residues pruned to eliminate duplicates Z: 83 74.198 2.253 1.022 0.624 0.951 0.598 CB 1.682 83 residues pruned to eliminate duplicates Z: 58 56.756 2.223 0.983 0.566 0.965 0.579 CB 1.658 58 residues pruned to eliminate duplicates Z: 22 14.671 2.006 0.458 0.356 0.905 0.381 CB 1.413 22 residues pruned to eliminate duplicates Z: 58 56.500 2.226 0.895 0.566 0.982 0.614 CB 1.693 58 residues pruned to eliminate duplicates Z: 58 54.602 2.230 0.912 0.548 0.947 0.754 CA 1.708 58 residues pruned to eliminate duplicates Z: 83 63.051 2.177 0.982 0.548 0.927 0.573 CB 1.661 83 residues pruned to eliminate duplicates Z: 58 61.098 2.219 1.028 0.574 0.965 0.596 CB 1.735 58 residues pruned to eliminate duplicates Z: 84 75.586 2.261 1.073 0.625 0.940 0.663 CB 1.675 84 residues pruned to eliminate duplicates Z: 8 10.571 1.832 0.542 0.660 0.857 0.857 CB 1.423 Z: 19 31.907 2.111 0.672 0.919 1.000 1.000 CB 1.501 19 residues pruned to eliminate duplicates Z: 22 32.216 2.069 0.813 0.733 1.000 0.714 CB 1.519 22 residues pruned to eliminate duplicates Z: 22 30.555 2.104 0.721 0.739 0.952 0.714 CB 1.561 22 residues pruned to eliminate duplicates Z: 22 33.532 2.081 0.761 0.746 1.000 0.762 CB 1.602 22 residues pruned to eliminate duplicates Z: 22 28.935 2.056 0.663 0.749 0.952 0.762 CB 1.552 22 residues pruned to eliminate duplicates Z: 21 29.608 2.106 0.742 0.741 0.950 0.700 CB 1.530 21 residues pruned to eliminate duplicates Z: 22 33.897 2.092 0.830 0.732 1.000 0.762 CB 1.568 21 residues pruned to eliminate duplicates Z: 19 40.840 2.137 0.980 0.931 1.000 1.000 CB 1.591 19 residues pruned to eliminate duplicates Z: 19 37.429 2.134 0.912 0.905 1.000 0.833 CB 1.540 19 residues pruned to eliminate duplicates Z: 22 32.294 2.086 0.793 0.741 0.952 0.810 CB 1.594 22 residues pruned to eliminate duplicates Z: 21 34.058 2.101 0.836 0.792 0.950 0.750 CB 1.608 21 residues pruned to eliminate duplicates Z: 20 35.250 2.144 0.858 0.764 1.000 0.842 CB 1.606 20 residues pruned to eliminate duplicates Z: 21 34.295 2.136 0.857 0.783 0.950 0.700 CB 1.586 21 residues pruned to eliminate duplicates Z: 22 31.063 2.089 0.759 0.747 0.952 0.619 CB 1.553 22 residues pruned to eliminate duplicates Z: 23 27.490 2.041 0.830 0.670 0.909 0.773 CB 1.476 23 residues pruned to eliminate duplicates Z: 22 31.657 2.037 0.794 0.821 0.952 0.810 CB 1.503 22 residues pruned to eliminate duplicates Z: 21 34.944 2.081 0.873 0.845 0.950 0.850 CB 1.568 21 residues pruned to eliminate duplicates Z: 12 15.303 2.067 0.862 0.517 0.909 0.727 CB 1.297 11 residues pruned to eliminate duplicates Z: 6 5.078 1.604 0.549 0.386 1.000 0.800 N 1.031 6 residues pruned to eliminate duplicates Z: 53 30.425 2.139 0.723 0.423 0.885 0.577 CB 1.402 53 residues pruned to eliminate duplicates Z: 25 29.661 2.225 0.791 0.549 0.917 0.708 CB 1.580 25 residues pruned to eliminate duplicates Z: 25 31.692 2.232 0.920 0.552 0.917 0.667 CB 1.566 25 residues pruned to eliminate duplicates Z: 26 27.244 2.198 0.645 0.565 0.920 0.720 CB 1.538 26 residues pruned to eliminate duplicates Z: 28 33.399 2.205 0.839 0.591 0.889 0.704 CB 1.635 28 residues pruned to eliminate duplicates Z: 54 30.185 2.142 0.805 0.416 0.868 0.566 CB 1.349 54 residues pruned to eliminate duplicates Z: 6 5.425 1.938 0.354 0.276 1.000 0.600 CA 1.192 6 residues pruned to eliminate duplicates Z: 132 84.338 2.313 0.947 0.556 0.939 0.656 CB 1.650 132 residues pruned to eliminate duplicates Z: 53 29.356 2.133 0.678 0.436 0.846 0.635 CB 1.437 53 residues pruned to eliminate duplicates Z: 25 31.457 2.226 0.941 0.562 0.917 0.625 CB 1.527 25 residues pruned to eliminate duplicates Z: 144 83.148 2.284 0.909 0.545 0.916 0.657 CB 1.665 144 residues pruned to eliminate duplicates Z: 24 29.768 2.275 0.842 0.553 0.913 0.609 CB 1.540 24 residues pruned to eliminate duplicates Z: 55 36.674 2.182 0.723 0.503 0.870 0.611 CB 1.520 55 residues pruned to eliminate duplicates Z: 40 33.085 2.121 0.753 0.563 0.897 0.538 CB 1.493 40 residues pruned to eliminate duplicates Z: 145 80.851 2.270 0.883 0.509 0.938 0.611 CB 1.666 145 residues pruned to eliminate duplicates Z: 45 34.080 2.167 1.021 0.513 0.841 0.500 CB 1.378 45 residues pruned to eliminate duplicates Z: 138 88.236 2.287 0.979 0.549 0.949 0.650 CB 1.674 138 residues pruned to eliminate duplicates Z: 32 30.321 2.156 0.802 0.571 0.903 0.484 CB 1.450 32 residues pruned to eliminate duplicates Z: 47 31.400 2.158 0.841 0.425 0.891 0.435 CB 1.413 47 residues pruned to eliminate duplicates Z: 40 32.716 2.199 0.912 0.546 0.846 0.538 CB 1.408 40 residues pruned to eliminate duplicates Z: 62 40.482 2.140 0.809 0.521 0.902 0.525 CB 1.454 62 residues pruned to eliminate duplicates Z: 46 34.197 2.155 0.830 0.494 0.911 0.556 CB 1.427 46 residues pruned to eliminate duplicates Z: 56 41.886 2.160 0.952 0.520 0.927 0.527 CB 1.416 56 residues pruned to eliminate duplicates Z: 6 2.161 1.225 0.845 0.264 0.600 0.400 CB 0.934 6 residues pruned to eliminate duplicates Z: 46 32.597 2.187 0.812 0.431 0.889 0.511 CB 1.482 46 residues pruned to eliminate duplicates Z: 58 34.653 2.124 0.766 0.468 0.895 0.509 CB 1.413 58 residues pruned to eliminate duplicates Z: 26 15.674 2.041 0.614 0.368 0.840 0.520 CB 1.305 26 residues pruned to eliminate duplicates Z: 58 35.682 2.104 0.867 0.479 0.930 0.561 CB 1.322 58 residues pruned to eliminate duplicates Z: 55 33.890 2.117 0.784 0.453 0.889 0.574 CB 1.441 55 residues pruned to eliminate duplicates Z: 28 15.831 2.049 0.701 0.308 0.889 0.593 CB 1.218 28 residues pruned to eliminate duplicates Z: 138 81.112 2.287 0.935 0.529 0.905 0.635 CB 1.681 138 residues pruned to eliminate duplicates Z: 62 37.945 2.142 0.817 0.507 0.869 0.492 CB 1.427 62 residues pruned to eliminate duplicates Z: 146 86.220 2.288 0.975 0.534 0.924 0.662 CB 1.658 146 residues pruned to eliminate duplicates Z: 45 27.936 2.070 0.841 0.388 0.886 0.500 CB 1.404 45 residues pruned to eliminate duplicates Z: 56 34.884 2.162 0.805 0.493 0.855 0.636 CB 1.421 56 residues pruned to eliminate duplicates Z: 56 38.767 2.178 0.804 0.497 0.927 0.673 CB 1.438 56 residues pruned to eliminate duplicates Z: 44 31.825 2.139 0.768 0.443 0.953 0.698 CB 1.428 44 residues pruned to eliminate duplicates Z: 56 43.468 2.189 0.934 0.525 0.927 0.673 CB 1.457 56 residues pruned to eliminate duplicates Z: 58 32.892 2.118 0.750 0.453 0.912 0.561 CB 1.353 58 residues pruned to eliminate duplicates Z: 75 47.415 2.144 0.836 0.473 0.959 0.662 CB 1.500 75 residues pruned to eliminate duplicates Z: 54 33.056 2.165 0.765 0.397 0.906 0.566 CB 1.463 54 residues pruned to eliminate duplicates Z: 55 28.827 2.089 0.756 0.385 0.852 0.481 CB 1.418 55 residues pruned to eliminate duplicates Z: 105 80.085 2.297 1.000 0.543 0.952 0.673 CB 1.722 105 residues pruned to eliminate duplicates Z: 147 86.053 2.266 0.903 0.531 0.959 0.630 CB 1.671 147 residues pruned to eliminate duplicates Z: 57 36.242 2.170 0.777 0.463 0.875 0.607 CB 1.490 57 residues pruned to eliminate duplicates Z: 45 32.974 2.174 0.752 0.436 0.909 0.500 CB 1.533 45 residues pruned to eliminate duplicates Z: 116 77.315 2.296 0.953 0.524 0.930 0.626 CB 1.687 116 residues pruned to eliminate duplicates Z: 140 75.598 2.240 0.886 0.529 0.899 0.655 CB 1.639 140 residues pruned to eliminate duplicates Z: 104 79.984 2.326 0.980 0.527 0.961 0.680 CA 1.733 104 residues pruned to eliminate duplicates Z: 120 74.378 2.258 0.944 0.491 0.924 0.630 CA 1.695 120 residues pruned to eliminate duplicates Z: 76 46.540 2.145 0.829 0.474 0.947 0.533 CB 1.486 77 residues pruned to eliminate duplicates Z: 6 8.700 1.913 0.411 0.445 1.000 0.800 CA 1.525 6 residues pruned to eliminate duplicates Z: 143 80.732 2.260 0.856 0.517 0.944 0.627 CB 1.682 143 residues pruned to eliminate duplicates Z: 115 80.118 2.317 0.972 0.527 0.947 0.649 CB 1.689 115 residues pruned to eliminate duplicates Z: 103 78.902 2.315 0.923 0.538 0.971 0.578 CB 1.742 103 residues pruned to eliminate duplicates Z: 145 86.555 2.297 0.972 0.537 0.938 0.618 CB 1.638 145 residues pruned to eliminate duplicates Z: 103 79.191 2.322 0.926 0.533 0.971 0.627 CA 1.748 103 residues pruned to eliminate duplicates Z: 95 77.075 2.325 0.941 0.554 0.968 0.660 CA 1.726 95 residues pruned to eliminate duplicates Z: 121 71.808 2.269 0.901 0.494 0.917 0.625 CB 1.668 121 residues pruned to eliminate duplicates Z: 145 80.374 2.271 0.903 0.520 0.924 0.604 CB 1.646 145 residues pruned to eliminate duplicates Z: 170 89.490 2.269 0.884 0.543 0.935 0.657 CB 1.651 170 residues pruned to eliminate duplicates Z: 122 82.894 2.292 0.990 0.526 0.950 0.579 CB 1.694 122 residues pruned to eliminate duplicates Z: 119 76.672 2.275 0.930 0.499 0.949 0.686 CB 1.696 119 residues pruned to eliminate duplicates Z: 104 78.697 2.335 0.948 0.523 0.981 0.621 CB 1.700 104 residues pruned to eliminate duplicates Z: 36 28.028 2.150 0.679 0.427 0.914 0.629 CB 1.548 36 residues pruned to eliminate duplicates Z: 145 84.716 2.289 0.933 0.533 0.944 0.632 CB 1.636 145 residues pruned to eliminate duplicates Z: 146 85.755 2.281 0.979 0.530 0.910 0.628 CB 1.682 146 residues pruned to eliminate duplicates Z: 144 85.468 2.287 0.880 0.538 0.951 0.629 CB 1.684 144 residues pruned to eliminate duplicates Z: 118 71.434 2.270 0.922 0.493 0.915 0.598 CB 1.666 118 residues pruned to eliminate duplicates Z: 95 76.218 2.335 0.928 0.566 0.957 0.702 CA 1.711 95 residues pruned to eliminate duplicates Z: 163 86.946 2.259 0.896 0.532 0.926 0.605 CB 1.669 163 residues pruned to eliminate duplicates Z: 104 81.076 2.310 1.029 0.547 0.951 0.670 CB 1.711 104 residues pruned to eliminate duplicates Z: 81 79.263 2.375 1.047 0.588 0.963 0.725 CA 1.741 81 residues pruned to eliminate duplicates Z: 114 80.535 2.324 0.977 0.530 0.956 0.708 CB 1.675 114 residues pruned to eliminate duplicates Z: 93 83.392 2.356 0.972 0.598 0.978 0.685 CA 1.742 93 residues pruned to eliminate duplicates Z: 105 83.206 2.323 1.005 0.547 0.971 0.683 CB 1.724 105 residues pruned to eliminate duplicates Z: 144 81.920 2.300 0.874 0.542 0.923 0.657 CB 1.652 144 residues pruned to eliminate duplicates Z: 116 78.962 2.288 0.975 0.527 0.939 0.678 CB 1.690 116 residues pruned to eliminate duplicates Z: 144 90.556 2.313 0.981 0.550 0.944 0.657 CB 1.669 144 residues pruned to eliminate duplicates Z: 103 70.002 2.302 0.946 0.518 0.912 0.647 CB 1.667 103 residues pruned to eliminate duplicates Z: 116 79.846 2.307 0.997 0.532 0.922 0.609 CB 1.700 116 residues pruned to eliminate duplicates Z: 96 76.960 2.317 0.972 0.583 0.937 0.600 CA 1.703 96 residues pruned to eliminate duplicates Z: 95 78.588 2.327 0.980 0.577 0.947 0.628 CA 1.726 95 residues pruned to eliminate duplicates Z: 101 80.824 2.347 0.963 0.552 0.970 0.690 CB 1.718 101 residues pruned to eliminate duplicates Z: 142 81.218 2.257 0.916 0.534 0.936 0.603 CB 1.634 142 residues pruned to eliminate duplicates Z: 145 85.747 2.287 0.909 0.561 0.944 0.708 CB 1.633 145 residues pruned to eliminate duplicates Z: 106 78.930 2.311 0.970 0.541 0.943 0.695 CB 1.724 106 residues pruned to eliminate duplicates Z: 117 77.513 2.288 0.901 0.527 0.948 0.629 CB 1.698 117 residues pruned to eliminate duplicates Z: 136 82.129 2.287 0.918 0.533 0.941 0.652 CB 1.658 136 residues pruned to eliminate duplicates Z: 49 58.843 2.351 1.009 0.563 0.979 0.771 CA 1.728 49 residues pruned to eliminate duplicates Z: 54 58.924 2.284 1.013 0.539 0.962 0.698 CB 1.761 54 residues pruned to eliminate duplicates Z: 75 63.714 2.275 0.920 0.561 0.932 0.608 CA 1.713 75 residues pruned to eliminate duplicates Z: 48 59.440 2.385 1.022 0.568 0.957 0.723 CA 1.758 48 residues pruned to eliminate duplicates Z: 103 78.728 2.296 0.978 0.546 0.951 0.706 CA 1.726 103 residues pruned to eliminate duplicates Z: 49 60.609 2.341 1.082 0.555 0.958 0.688 CA 1.775 49 residues pruned to eliminate duplicates Z: 51 57.019 2.298 1.048 0.541 0.920 0.640 CA 1.789 51 residues pruned to eliminate duplicates Z: 37 51.936 2.395 1.036 0.610 0.917 0.722 CA 1.746 37 residues pruned to eliminate duplicates Z: 51 53.217 2.290 1.039 0.540 0.920 0.620 CA 1.684 51 residues pruned to eliminate duplicates Z: 91 63.784 2.269 0.956 0.523 0.900 0.656 CB 1.646 91 residues pruned to eliminate duplicates Z: 53 51.805 2.227 0.934 0.548 0.962 0.692 CA 1.654 53 residues pruned to eliminate duplicates Z: 50 60.444 2.355 1.067 0.546 0.980 0.694 CA 1.732 50 residues pruned to eliminate duplicates Z: 121 74.629 2.260 0.980 0.505 0.942 0.642 CB 1.609 121 residues pruned to eliminate duplicates Z: 50 58.629 2.348 0.950 0.574 0.980 0.755 CA 1.739 50 residues pruned to eliminate duplicates Z: 91 78.923 2.349 1.009 0.597 0.944 0.633 CB 1.702 91 residues pruned to eliminate duplicates Z: 48 63.974 2.388 1.094 0.585 0.979 0.702 CA 1.757 48 residues pruned to eliminate duplicates Z: 89 56.469 2.150 0.910 0.505 0.909 0.636 CB 1.604 99 residues pruned to eliminate duplicates Z: 48 55.305 2.338 0.932 0.560 0.979 0.681 CA 1.721 48 residues pruned to eliminate duplicates Z: 50 58.507 2.317 1.076 0.550 0.939 0.714 CA 1.763 50 residues pruned to eliminate duplicates Z: 51 59.028 2.296 1.034 0.559 0.980 0.700 CA 1.721 51 residues pruned to eliminate duplicates Z: 38 52.938 2.330 1.193 0.581 0.892 0.622 CA 1.766 38 residues pruned to eliminate duplicates Z: 102 78.086 2.312 1.028 0.549 0.950 0.614 CB 1.662 102 residues pruned to eliminate duplicates Z: 51 64.114 2.332 1.132 0.558 0.980 0.740 CA 1.759 51 residues pruned to eliminate duplicates Z: 53 61.791 2.272 1.098 0.573 0.981 0.673 CA 1.708 53 residues pruned to eliminate duplicates Z: 52 60.865 2.316 1.078 0.540 0.961 0.686 CA 1.772 52 residues pruned to eliminate duplicates Z: 52 63.131 2.290 1.162 0.550 0.961 0.647 CA 1.770 52 residues pruned to eliminate duplicates Z: 76 67.838 2.255 1.007 0.559 0.960 0.653 CB 1.703 73 residues pruned to eliminate duplicates Z: 18 42.230 2.317 1.117 0.887 1.000 0.824 CA 1.505 18 residues pruned to eliminate duplicates Z: 51 64.676 2.327 1.094 0.563 1.000 0.740 CA 1.765 51 residues pruned to eliminate duplicates Z: 49 68.241 2.389 1.165 0.575 1.000 0.771 CA 1.771 49 residues pruned to eliminate duplicates Z: 54 60.960 2.283 1.040 0.544 1.000 0.623 CA 1.722 54 residues pruned to eliminate duplicates Z: 49 65.759 2.363 1.150 0.572 0.979 0.708 CA 1.780 49 residues pruned to eliminate duplicates Z: 56 53.573 2.247 1.046 0.504 0.909 0.673 CA 1.721 56 residues pruned to eliminate duplicates Z: 135 78.254 2.233 0.979 0.514 0.918 0.560 CB 1.643 135 residues pruned to eliminate duplicates Z: 114 76.699 2.246 0.998 0.546 0.920 0.566 CB 1.670 112 residues pruned to eliminate duplicates Z: 6 5.454 1.634 0.870 0.412 1.000 0.600 CA 0.875 6 residues pruned to eliminate duplicates Z: 58 53.761 2.232 1.016 0.529 0.912 0.614 CA 1.686 58 residues pruned to eliminate duplicates Z: 51 64.266 2.328 1.165 0.555 0.960 0.680 CA 1.780 51 residues pruned to eliminate duplicates Z: 98 64.794 2.262 0.900 0.515 0.907 0.619 CB 1.662 98 residues pruned to eliminate duplicates Z: 22 18.747 1.894 0.622 0.432 1.000 0.762 CB 1.428 22 residues pruned to eliminate duplicates Z: 149 84.347 2.250 0.953 0.549 0.932 0.635 CB 1.613 149 residues pruned to eliminate duplicates Z: 77 65.096 2.252 0.962 0.558 0.934 0.684 CB 1.710 77 residues pruned to eliminate duplicates Z: 61 60.895 2.279 1.008 0.548 0.967 0.717 CB 1.695 61 residues pruned to eliminate duplicates Z: 62 57.038 2.253 0.965 0.555 0.934 0.787 CA 1.674 62 residues pruned to eliminate duplicates Z: 27 21.380 2.081 0.489 0.537 0.846 0.615 CB 1.543 27 residues pruned to eliminate duplicates Z: 26 25.129 2.126 0.493 0.595 0.920 0.760 CB 1.571 26 residues pruned to eliminate duplicates Z: 26 25.009 2.135 0.589 0.575 0.880 0.600 CB 1.559 26 residues pruned to eliminate duplicates Z: 36 26.839 2.008 0.753 0.519 0.857 0.486 CB 1.475 36 residues pruned to eliminate duplicates Z: 33 24.905 1.993 0.581 0.562 0.875 0.562 CB 1.504 33 residues pruned to eliminate duplicates Z: 29 26.860 2.058 0.604 0.593 0.929 0.607 CB 1.516 29 residues pruned to eliminate duplicates Z: 34 29.180 2.056 0.646 0.528 0.909 0.636 CB 1.605 34 residues pruned to eliminate duplicates Z: 33 16.945 1.940 0.469 0.446 0.844 0.500 CB 1.317 33 residues pruned to eliminate duplicates Z: 38 27.708 2.019 0.564 0.491 0.946 0.676 CB 1.539 38 residues pruned to eliminate duplicates Z: 31 22.282 2.022 0.561 0.497 0.833 0.533 CB 1.551 31 residues pruned to eliminate duplicates Z: 29 28.788 2.063 0.602 0.563 0.964 0.643 CB 1.606 29 residues pruned to eliminate duplicates Z: 33 25.534 2.005 0.622 0.539 0.906 0.531 CB 1.474 33 residues pruned to eliminate duplicates Z: 20 20.286 2.026 0.375 0.572 0.947 0.684 CB 1.646 20 residues pruned to eliminate duplicates Z: 18 22.651 2.022 0.463 0.667 0.941 0.647 CA 1.691 18 residues pruned to eliminate duplicates Z: 20 25.791 1.991 0.622 0.683 1.000 0.842 CB 1.549 20 residues pruned to eliminate duplicates Z: 17 22.510 2.103 0.499 0.673 0.875 0.688 CA 1.739 17 residues pruned to eliminate duplicates Z: 31 22.125 2.003 0.498 0.567 0.867 0.633 CB 1.457 31 residues pruned to eliminate duplicates Z: 20 23.296 1.963 0.426 0.676 1.000 0.737 CA 1.623 20 residues pruned to eliminate duplicates Z: 24 16.337 1.882 0.504 0.473 0.783 0.609 N 1.580 24 residues pruned to eliminate duplicates Z: 19 27.185 2.040 0.635 0.645 1.000 0.667 CB 1.678 19 residues pruned to eliminate duplicates Z: 25 19.923 1.971 0.603 0.532 0.833 0.458 CB 1.497 25 residues pruned to eliminate duplicates Z: 18 31.434 2.073 0.810 0.642 1.000 0.706 N 1.779 18 residues pruned to eliminate duplicates Z: 17 25.458 2.055 0.787 0.616 0.875 0.625 CB 1.775 17 residues pruned to eliminate duplicates Z: 16 9.712 1.748 0.583 0.252 0.800 0.200 CB 1.505 16 residues pruned to eliminate duplicates Z: 8 19.271 2.186 0.812 0.857 1.000 0.714 CB 1.354 8 residues pruned to eliminate duplicates Z: 21 15.189 1.857 0.501 0.582 0.900 0.600 CB 1.251 21 residues pruned to eliminate duplicates Z: 21 14.870 1.854 0.903 0.523 0.800 0.500 CB 1.151 21 residues pruned to eliminate duplicates Z: 11 16.676 2.081 0.777 0.681 0.900 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 22 21.090 1.914 0.713 0.672 0.905 0.714 CB 1.324 22 residues pruned to eliminate duplicates Z: 22 21.716 1.895 0.859 0.639 0.952 0.524 CB 1.240 22 residues pruned to eliminate duplicates Z: 12 12.411 1.997 0.864 0.608 0.909 0.636 CB 0.998 12 residues pruned to eliminate duplicates Z: 24 16.294 1.827 0.621 0.565 0.913 0.652 CB 1.181 24 residues pruned to eliminate duplicates Z: 58 33.674 2.014 0.820 0.546 0.842 0.544 CB 1.382 58 residues pruned to eliminate duplicates Z: 20 16.584 1.985 0.740 0.538 0.895 0.632 CB 1.186 20 residues pruned to eliminate duplicates Z: 22 17.608 1.902 0.630 0.638 0.905 0.714 CB 1.204 22 residues pruned to eliminate duplicates Z: 16 11.901 1.617 0.683 0.576 0.867 0.733 CB 1.211 16 residues pruned to eliminate duplicates Z: 10 6.201 1.692 0.361 0.486 0.889 0.444 CB 1.024 10 residues pruned to eliminate duplicates Z: 11 15.229 1.712 0.715 0.758 0.900 0.700 N 1.449 11 residues pruned to eliminate duplicates Z: 11 10.357 1.811 0.712 0.584 0.900 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 12 15.746 1.712 0.725 0.708 1.000 0.636 N 1.331 12 residues pruned to eliminate duplicates Z: 15 14.395 1.639 0.668 0.596 1.000 0.500 CB 1.284 15 residues pruned to eliminate duplicates Z: 13 12.474 1.687 0.678 0.706 0.917 0.583 CB 1.151 13 residues pruned to eliminate duplicates Z: 12 16.081 1.734 0.515 0.712 1.000 0.636 CB 1.523 12 residues pruned to eliminate duplicates 340 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 21 E: 11 F: 96 G: 20 H: 173 CC for partial structure against native data = 43.89 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.592, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.799, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.807, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.807, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.809, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.808, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.805, Connect. = 0.789 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.66 - 3.67 - 3.20 - 2.90 - 2.69 - 2.53 - 2.40 - 2.29 - 2.20 - 2.13 0.719 0.778 0.755 0.732 0.680 0.665 0.656 0.630 0.600 0.567 0.824 0.890 0.887 0.871 0.812 0.787 0.772 0.735 0.704 0.665 N 3352 3379 3333 3396 3346 3321 3408 3480 3391 3058 Estimated mean FOM = 0.679 Pseudo-free CC = 70.15 % Best trace (cycle 3 with CC 44.48%) was saved as ./1z85-2.1-parrot-hancs/1z85-2.1-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.4 - FFTs and peak-searches 10.3 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 620.4 - Tripeptide search 12573.9 - Chain tracing 0.0 - NCS analysis 21.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:37:56 Total time: 13229.93 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 221.56 Used memory is bytes: 9210032