null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:21:20 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: ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.ins Phases from ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.phi Native data from ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.hkl Listing output to ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.lst Phases output to ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.phs Poly-Ala trace output to ./1vra-2.2-parrot-hancs/1vra-2.2-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 41 21 2 Allowed origin shift code: 9 29473 Reflections read from file ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.phi 29473 Reflections read from file ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.hkl 29473 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000099h^2 +0.000099k^2 -0.000012l^2 +0.000000kl +0.000000hl +0.000000hk 37 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 39 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.804 = 0.290, Contrast = 0.452, Connect. = 0.679 for dens.mod. cycle 1 = 0.290, Contrast = 0.563, Connect. = 0.708 for dens.mod. cycle 2 = 0.290, Contrast = 0.665, Connect. = 0.738 for dens.mod. cycle 3 = 0.290, Contrast = 0.687, Connect. = 0.745 for dens.mod. cycle 4 = 0.290, Contrast = 0.694, Connect. = 0.748 for dens.mod. cycle 5 = 0.290, Contrast = 0.697, Connect. = 0.750 for dens.mod. cycle 6 = 0.290, Contrast = 0.698, Connect. = 0.751 for dens.mod. cycle 7 = 0.290, Contrast = 0.698, Connect. = 0.752 for dens.mod. cycle 8 = 0.290, Contrast = 0.697, Connect. = 0.752 for dens.mod. cycle 9 = 0.290, Contrast = 0.696, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2312 peaks > 0.5 sigma used to seed fragment search Space for about 610 unique residues taking solvent into account 472 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 19.767 2.019 0.799 0.828 1.000 0.692 CA 1.136 B: 15 16.514 1.850 0.543 0.834 1.000 0.714 CB 1.159 15 residues pruned to eliminate duplicates C: 27 32.925 2.059 0.931 0.876 1.000 0.731 CA 1.180 D: 13 21.531 1.897 0.937 0.904 1.000 0.833 CA 1.204 E: 13 21.969 2.130 0.758 0.883 0.833 0.583 CA 1.470 F: 15 25.361 2.135 1.170 0.886 0.929 0.786 CB 1.137 G: 21 34.958 2.093 1.119 0.933 0.950 0.650 CB 1.294 H: 14 20.368 2.019 0.674 0.874 1.000 0.692 CA 1.216 15 residues pruned to eliminate duplicates I: 15 31.380 2.106 1.265 0.929 1.000 0.857 CB 1.230 15 residues pruned to eliminate duplicates J: 21 36.312 2.044 1.319 0.893 1.000 0.600 CB 1.229 21 residues pruned to eliminate duplicates K: 26 37.944 2.099 0.979 0.906 1.000 0.800 CA 1.299 27 residues pruned to eliminate duplicates L: 20 39.054 2.167 1.201 0.904 1.000 0.474 CA 1.338 19 residues pruned to eliminate duplicates M: 21 32.767 2.086 1.131 0.898 0.950 0.850 CB 1.241 21 residues pruned to eliminate duplicates N: 9 18.371 2.048 0.541 0.888 1.000 0.750 CB 1.483 O: 18 35.934 2.219 0.999 0.940 0.941 0.529 CA 1.450 19 residues pruned to eliminate duplicates P: 15 26.747 2.148 1.048 0.902 1.000 0.857 CB 1.159 15 residues pruned to eliminate duplicates Q: 19 44.137 2.136 1.414 0.949 1.000 0.833 CB 1.393 19 residues pruned to eliminate duplicates R: 11 25.053 1.951 1.147 0.909 1.000 0.900 CB 1.342 S: 9 11.358 1.985 0.620 0.621 0.875 0.500 CB 1.273 T: 111 55.674 2.075 0.896 0.565 0.900 0.645 CB 1.408 67 residues pruned to eliminate duplicates U: 26 37.756 2.089 0.943 0.858 1.000 0.840 CA 1.370 26 residues pruned to eliminate duplicates V: 21 30.761 2.054 1.108 0.901 0.950 0.700 CB 1.194 21 residues pruned to eliminate duplicates W: 7 9.977 1.692 0.876 0.735 1.000 0.500 CA 1.039 7 residues pruned to eliminate duplicates X: 17 10.085 1.764 0.699 0.300 0.750 0.500 CA 1.403 Y: 23 28.185 2.118 0.543 0.920 1.000 0.909 CA 1.295 23 residues pruned to eliminate duplicates Z: 11 16.767 2.176 0.478 0.892 1.000 0.700 CB 1.185 Z: 18 41.458 2.235 1.174 0.908 1.000 0.882 CA 1.469 18 residues pruned to eliminate duplicates Z: 25 34.381 2.108 0.764 0.908 1.000 0.875 CA 1.341 25 residues pruned to eliminate duplicates Z: 16 18.079 2.024 0.401 0.863 1.000 0.867 CA 1.208 16 residues pruned to eliminate duplicates Z: 21 31.933 2.077 0.947 0.906 1.000 0.800 CA 1.256 21 residues pruned to eliminate duplicates Z: 15 23.287 1.959 0.742 0.907 1.000 0.643 CA 1.296 15 residues pruned to eliminate duplicates Z: 19 29.549 2.016 1.124 0.658 1.000 0.778 CB 1.405 9 residues pruned to eliminate duplicates Z: 26 44.531 2.059 1.204 0.889 1.000 0.360 CA 1.412 26 residues pruned to eliminate duplicates Z: 11 23.251 2.045 0.934 0.918 1.000 0.900 CA 1.311 11 residues pruned to eliminate duplicates Z: 26 42.704 2.105 1.169 0.881 0.960 0.520 CA 1.411 26 residues pruned to eliminate duplicates Z: 10 18.343 1.930 0.671 0.907 1.000 0.889 CB 1.348 10 residues pruned to eliminate duplicates Z: 10 21.654 2.093 1.176 0.919 0.889 0.778 CA 1.257 12 residues pruned to eliminate duplicates Z: 18 28.296 1.980 1.132 0.877 0.882 0.765 CB 1.338 Z: 14 23.157 2.120 0.755 0.832 0.923 0.846 CA 1.404 14 residues pruned to eliminate duplicates Z: 13 21.897 2.134 0.695 0.888 0.917 0.750 CA 1.373 13 residues pruned to eliminate duplicates Z: 18 47.775 2.231 1.367 0.943 1.000 0.529 CA 1.520 18 residues pruned to eliminate duplicates Z: 33 38.198 2.048 0.908 0.682 0.969 0.719 CA 1.510 18 residues pruned to eliminate duplicates Z: 15 12.045 1.845 0.783 0.362 0.857 0.571 CB 1.325 14 residues pruned to eliminate duplicates Z: 10 20.268 2.039 0.611 0.914 1.000 0.889 CA 1.454 10 residues pruned to eliminate duplicates Z: 116 65.695 2.040 1.068 0.627 0.957 0.574 CB 1.348 61 residues pruned to eliminate duplicates Z: 19 40.408 2.197 1.206 0.906 0.944 0.500 CA 1.480 19 residues pruned to eliminate duplicates Z: 11 19.711 2.160 0.819 0.916 1.000 0.800 CB 1.120 11 residues pruned to eliminate duplicates Z: 34 34.152 2.039 0.969 0.658 0.939 0.788 CA 1.361 33 residues pruned to eliminate duplicates Z: 20 33.436 2.101 1.141 0.897 0.947 0.895 CA 1.289 20 residues pruned to eliminate duplicates Z: 16 27.083 1.973 1.192 0.909 0.933 0.600 CB 1.230 16 residues pruned to eliminate duplicates Z: 82 50.854 2.056 0.987 0.547 0.926 0.679 CB 1.426 88 residues pruned to eliminate duplicates Z: 15 19.206 1.772 1.150 0.764 0.929 0.643 CB 1.148 15 residues pruned to eliminate duplicates Z: 17 36.819 2.088 1.489 0.907 1.000 0.438 CB 1.258 17 residues pruned to eliminate duplicates Z: 6 5.672 1.879 0.176 0.877 1.000 1.000 CA 0.834 6 residues pruned to eliminate duplicates Z: 80 47.926 2.063 0.913 0.549 0.924 0.582 CB 1.410 80 residues pruned to eliminate duplicates Z: 20 21.455 1.940 0.997 0.839 0.842 0.737 CB 1.127 20 residues pruned to eliminate duplicates Z: 13 21.183 1.900 0.869 0.877 1.000 1.000 CA 1.251 13 residues pruned to eliminate duplicates Z: 26 34.972 2.126 0.862 0.896 1.000 0.800 CA 1.266 26 residues pruned to eliminate duplicates Z: 17 19.060 1.984 0.517 0.866 1.000 0.812 CA 1.159 17 residues pruned to eliminate duplicates Z: 10 21.023 2.103 0.843 0.916 1.000 1.000 CA 1.278 10 residues pruned to eliminate duplicates Z: 18 25.576 2.130 0.598 0.894 1.000 0.882 CA 1.307 18 residues pruned to eliminate duplicates Z: 14 25.610 2.174 0.943 0.940 1.000 0.923 CB 1.168 14 residues pruned to eliminate duplicates Z: 49 45.167 2.063 0.977 0.622 0.979 0.750 CA 1.454 36 residues pruned to eliminate duplicates Z: 61 41.084 2.012 0.856 0.608 0.950 0.667 CB 1.349 49 residues pruned to eliminate duplicates Z: 14 25.616 2.049 0.744 0.918 1.000 0.769 CA 1.402 14 residues pruned to eliminate duplicates Z: 12 25.050 2.142 0.916 0.886 1.000 0.545 CB 1.327 12 residues pruned to eliminate duplicates Z: 48 38.050 2.042 0.906 0.579 0.915 0.660 CA 1.444 48 residues pruned to eliminate duplicates Z: 8 14.038 1.764 0.836 0.819 1.000 1.000 CB 1.242 Z: 14 26.556 2.187 1.091 0.942 1.000 0.923 CB 1.117 14 residues pruned to eliminate duplicates Z: 35 26.636 2.034 0.724 0.505 0.882 0.676 CA 1.469 35 residues pruned to eliminate duplicates Z: 12 20.158 2.080 0.711 0.899 0.909 0.818 CA 1.342 12 residues pruned to eliminate duplicates Z: 8 18.761 2.056 0.746 0.843 1.000 0.857 CA 1.471 8 residues pruned to eliminate duplicates Z: 20 26.499 2.085 0.839 0.884 0.947 0.895 CA 1.209 20 residues pruned to eliminate duplicates Z: 18 22.559 1.987 0.905 0.854 0.882 0.765 CB 1.209 18 residues pruned to eliminate duplicates Z: 35 36.024 2.106 0.904 0.635 0.912 0.735 CA 1.488 35 residues pruned to eliminate duplicates Z: 7 11.325 1.917 0.867 0.580 0.833 0.667 CA 1.435 Z: 76 40.391 2.049 0.768 0.498 0.893 0.667 CA 1.443 76 residues pruned to eliminate duplicates Z: 20 30.273 2.057 1.157 0.705 0.895 0.684 CB 1.452 20 residues pruned to eliminate duplicates Z: 12 14.065 1.819 0.602 0.808 0.909 0.727 CB 1.224 12 residues pruned to eliminate duplicates Z: 16 30.882 1.983 1.270 0.941 1.000 0.667 CB 1.230 16 residues pruned to eliminate duplicates Z: 12 19.907 1.900 0.947 0.903 1.000 0.818 CA 1.156 12 residues pruned to eliminate duplicates Z: 89 51.076 2.031 1.027 0.578 0.875 0.602 CA 1.401 87 residues pruned to eliminate duplicates Z: 15 22.856 2.157 0.581 0.873 1.000 0.929 CA 1.304 15 residues pruned to eliminate duplicates Z: 20 25.122 2.050 0.642 0.892 1.000 0.789 CA 1.231 20 residues pruned to eliminate duplicates Z: 14 22.218 2.061 0.644 0.897 1.000 0.692 CA 1.301 14 residues pruned to eliminate duplicates Z: 20 35.502 2.083 1.441 0.885 0.947 0.579 CB 1.221 20 residues pruned to eliminate duplicates Z: 16 33.037 2.135 1.173 0.863 1.000 0.933 CB 1.348 16 residues pruned to eliminate duplicates Z: 25 11.725 1.730 0.554 0.325 0.917 0.500 CB 1.178 14 residues pruned to eliminate duplicates Z: 10 25.087 2.112 1.149 0.882 1.000 0.778 CA 1.333 10 residues pruned to eliminate duplicates Z: 16 21.435 2.041 0.564 0.829 0.933 0.667 CA 1.398 16 residues pruned to eliminate duplicates Z: 16 25.321 2.026 0.836 0.922 1.000 0.867 CA 1.236 16 residues pruned to eliminate duplicates Z: 107 56.351 2.005 1.055 0.604 0.934 0.613 CB 1.288 113 residues pruned to eliminate duplicates Z: 13 19.904 1.807 0.858 0.878 1.000 0.667 CA 1.242 Z: 20 29.844 2.060 1.351 0.927 1.000 0.789 CB 0.991 20 residues pruned to eliminate duplicates Z: 11 16.956 1.929 1.047 0.869 1.000 0.900 CA 0.992 11 residues pruned to eliminate duplicates Z: 11 24.056 1.961 1.084 0.915 1.000 0.900 CA 1.316 11 residues pruned to eliminate duplicates Z: 11 23.764 1.830 0.890 0.902 1.000 0.700 CB 1.550 12 residues pruned to eliminate duplicates Z: 18 24.986 1.898 0.874 0.934 1.000 0.941 CB 1.188 18 residues pruned to eliminate duplicates Z: 13 19.232 1.857 0.961 0.769 0.917 0.833 CB 1.312 13 residues pruned to eliminate duplicates Z: 13 18.787 1.763 0.805 0.875 1.000 0.750 CA 1.239 12 residues pruned to eliminate duplicates Z: 10 16.962 2.060 1.130 0.900 1.000 0.778 CB 0.920 10 residues pruned to eliminate duplicates Z: 13 21.312 2.151 0.564 0.929 1.000 0.750 CA 1.280 13 residues pruned to eliminate duplicates Z: 32 20.333 1.945 0.652 0.508 0.839 0.419 CB 1.345 32 residues pruned to eliminate duplicates Z: 104 60.525 2.034 1.056 0.623 0.922 0.573 CB 1.377 104 residues pruned to eliminate duplicates Z: 26 42.608 2.090 1.252 0.870 0.960 0.640 CA 1.377 26 residues pruned to eliminate duplicates Z: 66 47.801 2.032 0.989 0.644 0.938 0.723 CB 1.366 92 residues pruned to eliminate duplicates Z: 11 6.995 1.905 0.415 0.373 0.800 0.400 CB 1.176 11 residues pruned to eliminate duplicates Z: 17 9.411 1.801 0.554 0.446 0.875 0.688 CB 1.016 Z: 12 15.027 1.826 0.536 0.885 1.000 0.727 CA 1.167 12 residues pruned to eliminate duplicates Z: 13 20.358 1.898 0.927 0.885 1.000 0.833 CA 1.161 13 residues pruned to eliminate duplicates Z: 85 53.551 2.081 0.936 0.530 0.952 0.690 CA 1.478 89 residues pruned to eliminate duplicates Z: 20 22.214 1.899 0.938 0.624 0.947 0.632 CB 1.300 Z: 17 26.936 1.976 0.868 0.884 1.000 1.000 CB 1.318 17 residues pruned to eliminate duplicates Z: 11 21.082 1.920 0.841 0.905 1.000 0.800 CA 1.343 11 residues pruned to eliminate duplicates Z: 140 63.247 2.023 0.966 0.594 0.906 0.705 CA 1.360 140 residues pruned to eliminate duplicates Z: 11 10.467 1.774 0.476 0.548 1.000 0.300 CB 1.207 11 residues pruned to eliminate duplicates Z: 16 29.799 2.034 1.111 0.926 1.000 0.867 CB 1.257 16 residues pruned to eliminate duplicates Z: 14 21.013 1.821 1.020 0.912 1.000 0.615 CB 1.122 14 residues pruned to eliminate duplicates Z: 150 70.260 2.046 0.953 0.601 0.913 0.651 CA 1.434 157 residues pruned to eliminate duplicates Z: 13 16.783 1.836 0.633 0.897 1.000 0.917 CA 1.157 13 residues pruned to eliminate duplicates Z: 11 26.211 2.083 0.984 0.929 1.000 1.000 CB 1.403 11 residues pruned to eliminate duplicates Z: 70 48.808 2.086 0.973 0.558 0.942 0.609 CB 1.433 70 residues pruned to eliminate duplicates Z: 18 44.999 2.165 1.392 0.942 0.941 0.353 CB 1.553 18 residues pruned to eliminate duplicates Z: 11 14.053 1.943 0.902 0.497 0.900 0.800 CB 1.340 11 residues pruned to eliminate duplicates Z: 14 6.836 1.790 0.588 0.194 0.769 0.308 CB 1.250 9 residues pruned to eliminate duplicates Z: 73 42.897 1.965 1.040 0.570 0.917 0.639 CB 1.285 67 residues pruned to eliminate duplicates Z: 9 5.414 1.727 0.077 0.609 0.750 0.625 O 1.237 Z: 9 11.179 1.766 0.563 0.736 1.000 1.000 CB 1.159 9 residues pruned to eliminate duplicates Z: 12 18.090 1.840 0.556 0.906 1.000 0.818 CA 1.355 12 residues pruned to eliminate duplicates Z: 58 42.272 2.025 0.986 0.583 0.895 0.719 CB 1.437 78 residues pruned to eliminate duplicates Z: 31 22.813 1.970 0.607 0.563 0.900 0.733 CB 1.376 31 residues pruned to eliminate duplicates Z: 15 29.309 2.166 1.077 0.880 1.000 0.714 CB 1.262 15 residues pruned to eliminate duplicates Z: 16 21.518 1.916 1.057 0.867 0.933 0.667 CB 1.105 16 residues pruned to eliminate duplicates Z: 13 22.095 2.001 1.247 0.881 0.917 0.500 CB 1.121 13 residues pruned to eliminate duplicates Z: 10 26.048 2.113 1.088 0.914 1.000 0.667 CB 1.392 10 residues pruned to eliminate duplicates Z: 34 36.855 2.083 1.020 0.655 0.939 0.758 CA 1.406 34 residues pruned to eliminate duplicates Z: 16 15.708 1.843 0.977 0.511 0.933 0.600 CB 1.180 16 residues pruned to eliminate duplicates Z: 13 28.219 2.059 1.003 0.934 1.000 0.667 CB 1.377 13 residues pruned to eliminate duplicates Z: 14 17.940 1.808 0.756 0.876 1.000 0.846 CA 1.139 14 residues pruned to eliminate duplicates Z: 11 21.104 1.858 0.775 0.907 1.000 0.900 CA 1.438 11 residues pruned to eliminate duplicates Z: 10 10.012 1.877 0.598 0.531 0.889 0.444 CB 1.215 3 residues pruned to eliminate duplicates Z: 6 9.153 1.759 0.357 0.774 1.000 0.800 CB 1.346 Z: 103 60.652 2.023 1.054 0.641 0.931 0.667 CB 1.360 103 residues pruned to eliminate duplicates Z: 22 22.213 2.004 0.627 0.646 0.905 0.667 CA 1.435 22 residues pruned to eliminate duplicates Z: 66 50.461 2.097 1.011 0.584 0.969 0.708 CB 1.413 66 residues pruned to eliminate duplicates Z: 20 17.472 1.837 0.841 0.413 0.947 0.579 CA 1.371 11 residues pruned to eliminate duplicates Z: 14 25.105 1.991 1.165 0.939 0.923 0.462 CB 1.216 14 residues pruned to eliminate duplicates Z: 12 18.914 1.759 0.782 0.878 1.000 0.636 CA 1.320 12 residues pruned to eliminate duplicates Z: 19 9.664 1.769 0.621 0.405 0.778 0.556 CB 1.129 19 residues pruned to eliminate duplicates Z: 26 32.023 2.090 0.917 0.849 0.920 0.640 CA 1.288 26 residues pruned to eliminate duplicates Z: 30 18.508 1.859 0.868 0.403 0.793 0.552 CB 1.382 30 residues pruned to eliminate duplicates Z: 7 14.997 2.067 1.106 0.401 1.000 0.500 CA 1.561 7 residues pruned to eliminate duplicates Z: 10 5.530 1.578 0.506 0.333 0.778 0.556 CB 1.197 Z: 21 35.149 2.058 1.447 0.898 0.950 0.600 CB 1.175 21 residues pruned to eliminate duplicates Z: 70 45.638 1.960 1.105 0.556 0.928 0.551 CB 1.360 70 residues pruned to eliminate duplicates Z: 112 58.875 2.034 0.897 0.630 0.928 0.721 CB 1.382 112 residues pruned to eliminate duplicates Z: 10 7.862 1.659 0.566 0.403 0.889 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 40 16.354 1.828 0.522 0.402 0.846 0.487 CB 1.233 40 residues pruned to eliminate duplicates Z: 20 10.088 1.677 0.376 0.371 0.842 0.474 CB 1.368 8 residues pruned to eliminate duplicates Z: 42 26.588 1.928 0.861 0.463 0.854 0.634 CB 1.407 42 residues pruned to eliminate duplicates Z: 10 2.958 1.602 0.367 0.362 0.667 0.444 CB 0.784 Z: 26 30.119 2.049 0.868 0.843 0.920 0.640 CA 1.274 26 residues pruned to eliminate duplicates Z: 8 5.189 1.804 -0.296 0.786 1.000 0.857 CB 1.201 Z: 48 32.181 1.994 0.857 0.536 0.957 0.638 CB 1.278 48 residues pruned to eliminate duplicates Z: 57 33.101 1.987 0.729 0.443 0.929 0.589 CA 1.471 57 residues pruned to eliminate duplicates Z: 8 5.627 1.693 0.882 0.458 0.857 0.714 CB 0.813 Z: 11 3.642 1.582 0.637 0.209 0.700 0.400 CB 0.896 Z: 6 6.637 1.761 -0.100 0.783 1.000 0.800 CB 1.459 Z: 13 9.692 1.661 0.763 0.409 0.833 0.667 N 1.262 Z: 12 15.737 2.089 0.476 0.915 1.000 0.909 CA 1.088 12 residues pruned to eliminate duplicates Z: 9 3.347 1.606 0.190 0.308 0.625 0.375 C 1.225 Z: 27 9.988 1.812 0.617 0.371 0.769 0.462 CB 0.997 27 residues pruned to eliminate duplicates Z: 12 16.651 1.807 0.610 0.898 1.000 0.818 CA 1.234 12 residues pruned to eliminate duplicates Z: 15 17.023 1.940 0.710 0.827 1.000 0.786 CA 1.034 15 residues pruned to eliminate duplicates Z: 36 29.695 2.060 0.712 0.612 0.914 0.743 CA 1.399 36 residues pruned to eliminate duplicates Z: 26 18.975 1.870 0.733 0.524 0.800 0.720 CA 1.430 26 residues pruned to eliminate duplicates Z: 14 30.163 2.040 0.961 0.916 1.000 0.692 CA 1.476 14 residues pruned to eliminate duplicates Z: 25 32.072 2.092 0.790 0.904 1.000 0.958 CA 1.245 25 residues pruned to eliminate duplicates 6 1.348 1.171 0.595 0.317 0.600 0.200 CB 0.659 ? Z: 8 8.258 1.648 0.633 0.372 1.000 0.571 CA 1.330 8 residues pruned to eliminate duplicates Z: 26 32.038 2.095 0.777 0.902 1.000 0.880 CA 1.228 26 residues pruned to eliminate duplicates Z: 8 9.226 1.736 0.769 0.528 0.857 0.429 CB 1.289 Z: 71 43.588 2.102 0.806 0.556 0.914 0.729 CA 1.421 71 residues pruned to eliminate duplicates Z: 10 11.075 1.787 0.955 0.730 0.889 0.778 CB 0.967 Z: 84 59.649 2.100 0.937 0.692 0.964 0.783 CA 1.401 84 residues pruned to eliminate duplicates Z: 11 14.432 2.108 0.354 0.873 1.000 0.900 CB 1.165 11 residues pruned to eliminate duplicates Z: 15 18.138 2.104 0.396 0.873 1.000 0.929 CA 1.202 15 residues pruned to eliminate duplicates Z: 7 3.003 1.693 0.339 0.373 1.000 0.333 CB 0.619 9 residues pruned to eliminate duplicates Z: 20 33.544 2.126 1.087 0.879 0.947 0.789 CB 1.327 20 residues pruned to eliminate duplicates Z: 13 13.744 1.977 0.438 0.890 1.000 0.750 CB 1.004 13 residues pruned to eliminate duplicates Z: 20 32.765 2.152 0.910 0.902 1.000 0.579 CA 1.304 20 residues pruned to eliminate duplicates Z: 23 22.112 1.965 0.967 0.461 1.000 0.500 CB 1.270 23 residues pruned to eliminate duplicates Z: 77 47.888 2.080 0.976 0.507 0.921 0.658 CA 1.440 77 residues pruned to eliminate duplicates Z: 93 47.202 2.042 0.915 0.544 0.913 0.652 CB 1.320 93 residues pruned to eliminate duplicates Z: 14 19.168 1.798 0.960 0.889 0.923 0.615 CA 1.176 14 residues pruned to eliminate duplicates Z: 12 23.333 2.156 0.826 0.926 1.000 0.818 CA 1.252 12 residues pruned to eliminate duplicates Z: 6 13.510 2.050 0.786 0.882 1.000 1.000 CA 1.195 6 residues pruned to eliminate duplicates Z: 19 4.527 1.475 0.320 0.359 0.722 0.556 CB 0.884 9 residues pruned to eliminate duplicates Z: 20 35.285 2.116 1.047 0.895 1.000 0.737 CA 1.339 20 residues pruned to eliminate duplicates Z: 26 42.202 2.125 1.165 0.905 1.000 0.760 CA 1.306 26 residues pruned to eliminate duplicates Z: 16 23.639 1.981 0.706 0.919 1.000 1.000 CB 1.273 16 residues pruned to eliminate duplicates Z: 13 21.891 2.160 0.681 0.891 1.000 0.833 CA 1.252 13 residues pruned to eliminate duplicates Z: 16 11.145 1.892 0.931 0.302 0.933 0.667 CB 1.053 16 residues pruned to eliminate duplicates Z: 7 4.574 1.373 0.138 0.777 1.000 0.667 CB 0.937 7 residues pruned to eliminate duplicates Z: 10 16.021 1.681 1.156 0.786 0.889 0.778 CB 1.290 Z: 6 3.229 1.639 0.263 0.497 0.600 0.600 CB 1.166 Z: 12 16.518 1.896 0.729 0.873 1.000 0.636 CA 1.107 12 residues pruned to eliminate duplicates Z: 13 19.305 1.672 1.022 0.890 1.000 0.500 CA 1.185 13 residues pruned to eliminate duplicates Z: 9 4.456 1.731 0.106 0.468 0.750 0.625 CB 1.134 9 residues pruned to eliminate duplicates Z: 15 30.042 2.136 1.234 0.912 0.929 0.857 CB 1.283 15 residues pruned to eliminate duplicates Z: 10 14.789 1.833 0.909 0.609 0.889 0.667 N 1.429 10 residues pruned to eliminate duplicates Z: 9 7.861 1.705 0.607 0.706 0.875 0.750 CB 0.961 9 residues pruned to eliminate duplicates Z: 19 26.254 2.025 0.764 0.874 0.944 0.833 CA 1.335 19 residues pruned to eliminate duplicates Z: 64 40.137 2.056 0.976 0.479 0.921 0.683 CB 1.381 64 residues pruned to eliminate duplicates Z: 15 6.363 1.655 0.091 0.431 0.857 0.357 CB 1.180 Z: 17 21.626 1.920 1.340 0.526 0.875 0.500 CB 1.340 17 residues pruned to eliminate duplicates Z: 66 40.775 1.996 0.886 0.562 0.938 0.677 CB 1.348 74 residues pruned to eliminate duplicates Z: 8 5.735 1.564 0.278 0.667 0.857 0.714 N 1.084 Z: 9 7.694 1.977 0.060 0.797 0.875 0.500 CA 1.144 9 residues pruned to eliminate duplicates Z: 20 26.109 2.069 1.184 0.862 0.842 0.579 CB 1.156 20 residues pruned to eliminate duplicates Z: 11 6.341 1.719 0.318 0.401 0.900 0.700 CB 1.092 11 residues pruned to eliminate duplicates Z: 79 39.949 1.949 0.900 0.496 0.910 0.615 CB 1.346 79 residues pruned to eliminate duplicates Z: 70 45.132 2.002 1.017 0.579 0.957 0.710 CB 1.304 70 residues pruned to eliminate duplicates Z: 6 9.165 1.754 0.664 0.583 1.000 0.800 N 1.297 9 residues pruned to eliminate duplicates Z: 24 11.750 1.665 0.489 0.456 0.870 0.652 CB 1.188 24 residues pruned to eliminate duplicates Z: 25 14.369 1.729 0.599 0.518 0.833 0.667 CA 1.251 25 residues pruned to eliminate duplicates Z: 7 3.890 1.736 0.893 0.284 0.500 0.500 CB 1.234 Z: 13 21.035 1.981 0.788 0.846 1.000 0.750 CB 1.274 13 residues pruned to eliminate duplicates Z: 45 34.170 2.045 0.905 0.557 0.886 0.591 CB 1.411 45 residues pruned to eliminate duplicates Z: 44 23.554 1.905 0.748 0.435 0.860 0.395 CB 1.341 44 residues pruned to eliminate duplicates Z: 7 5.406 1.580 0.335 0.512 0.833 0.667 CA 1.241 7 residues pruned to eliminate duplicates Z: 15 16.812 1.893 0.977 0.397 1.000 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 9 13.019 1.736 0.510 0.720 1.000 0.875 N 1.440 9 residues pruned to eliminate duplicates Z: 62 31.593 1.902 0.870 0.536 0.902 0.590 CB 1.218 62 residues pruned to eliminate duplicates Z: 18 17.175 1.911 0.670 0.389 0.941 0.706 CA 1.561 18 residues pruned to eliminate duplicates Z: 48 33.877 1.958 0.886 0.574 0.936 0.617 CB 1.331 48 residues pruned to eliminate duplicates Z: 8 14.617 2.106 0.740 0.727 0.857 0.714 CA 1.434 8 residues pruned to eliminate duplicates Z: 69 42.694 2.056 0.885 0.609 0.926 0.676 CB 1.300 69 residues pruned to eliminate duplicates Z: 6 2.399 1.659 0.036 0.459 0.800 0.600 CB 0.814 Z: 43 31.230 2.004 0.754 0.592 0.929 0.762 CB 1.352 43 residues pruned to eliminate duplicates Z: 43 27.480 1.928 0.736 0.507 0.905 0.595 CB 1.390 43 residues pruned to eliminate duplicates Z: 13 11.477 1.593 0.705 0.526 0.917 0.750 N 1.297 Z: 22 6.489 1.566 0.131 0.361 0.810 0.333 CA 1.148 22 residues pruned to eliminate duplicates Z: 137 66.060 2.072 0.904 0.569 0.934 0.669 CB 1.439 137 residues pruned to eliminate duplicates Z: 7 2.387 1.364 0.036 0.256 0.833 0.500 O 1.095 Z: 21 27.633 2.073 0.809 0.886 1.000 0.950 CA 1.189 21 residues pruned to eliminate duplicates Z: 16 29.484 2.016 0.935 0.929 1.000 0.867 CB 1.366 16 residues pruned to eliminate duplicates Z: 15 8.409 1.806 0.796 0.333 0.714 0.500 CB 1.165 15 residues pruned to eliminate duplicates Z: 13 9.382 1.568 0.915 0.525 0.917 0.583 CB 0.960 9 residues pruned to eliminate duplicates Z: 7 3.559 1.521 0.252 0.658 0.833 0.667 N 0.791 Z: 14 18.393 1.859 0.821 0.844 0.923 0.538 CB 1.215 14 residues pruned to eliminate duplicates Z: 10 5.199 1.383 0.601 0.350 0.889 0.333 O 1.036 Z: 32 28.292 2.001 0.927 0.573 0.935 0.677 CB 1.314 32 residues pruned to eliminate duplicates Z: 9 12.690 1.761 0.841 0.701 0.875 0.875 N 1.317 8 residues pruned to eliminate duplicates Z: 6 4.651 1.661 0.387 0.701 0.800 0.600 CA 0.940 6 residues pruned to eliminate duplicates Z: 6 10.277 1.776 1.068 0.691 1.000 0.600 CB 1.051 Z: 43 26.779 2.022 0.872 0.495 0.833 0.548 CB 1.316 43 residues pruned to eliminate duplicates 6 1.287 1.230 0.148 0.308 0.800 0.400 CB 0.630 ? Z: 13 4.507 1.598 -0.103 0.402 0.917 0.417 CB 1.097 13 residues pruned to eliminate duplicates Z: 26 13.960 1.740 0.537 0.412 0.880 0.560 CB 1.302 26 residues pruned to eliminate duplicates Z: 9 4.860 1.446 0.413 0.519 0.750 0.500 CB 1.100 Z: 21 24.743 2.020 0.540 0.889 1.000 0.850 CA 1.280 21 residues pruned to eliminate duplicates Z: 54 34.132 1.974 0.870 0.541 0.868 0.736 CB 1.406 54 residues pruned to eliminate duplicates Z: 12 21.808 2.049 0.876 0.923 1.000 0.818 CB 1.202 12 residues pruned to eliminate duplicates Z: 7 16.432 1.798 0.955 0.769 1.000 0.833 CA 1.504 Z: 49 33.022 2.006 0.747 0.606 0.938 0.646 CB 1.313 49 residues pruned to eliminate duplicates Z: 11 8.686 1.664 0.989 0.453 0.900 0.400 CB 0.968 11 residues pruned to eliminate duplicates Z: 13 4.755 1.535 0.177 0.472 0.917 0.583 CB 0.853 Z: 48 35.270 2.020 0.772 0.500 0.979 0.681 CA 1.469 48 residues pruned to eliminate duplicates Z: 30 19.182 1.754 0.986 0.374 0.862 0.586 CB 1.356 30 residues pruned to eliminate duplicates Z: 12 11.845 1.780 0.334 0.847 1.000 0.636 CA 1.116 12 residues pruned to eliminate duplicates Z: 6 3.383 1.530 0.144 0.581 0.800 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 143 61.120 2.045 0.951 0.522 0.923 0.634 CB 1.364 167 residues pruned to eliminate duplicates Z: 12 20.977 2.135 0.762 0.913 0.909 0.818 CB 1.309 12 residues pruned to eliminate duplicates Z: 15 7.296 1.680 0.406 0.384 0.714 0.500 N 1.308 15 residues pruned to eliminate duplicates Z: 13 7.248 1.592 0.478 0.397 0.833 0.500 CB 1.190 7 residues pruned to eliminate duplicates 6 1.724 1.528 -0.256 0.324 0.800 0.600 CB 1.029 ? Z: 47 36.788 2.024 0.908 0.588 0.978 0.587 CB 1.320 47 residues pruned to eliminate duplicates Z: 16 23.642 2.089 0.665 0.866 1.000 0.667 CB 1.285 16 residues pruned to eliminate duplicates Z: 9 10.508 1.824 0.907 0.649 1.000 0.750 CB 0.930 8 residues pruned to eliminate duplicates Z: 15 20.930 1.989 0.746 0.927 1.000 1.000 CA 1.129 15 residues pruned to eliminate duplicates Z: 17 9.035 1.789 0.526 0.485 0.875 0.688 CB 0.959 7 residues pruned to eliminate duplicates Z: 107 53.347 2.030 0.867 0.543 0.925 0.660 CB 1.418 107 residues pruned to eliminate duplicates Z: 59 41.760 2.025 0.842 0.658 0.948 0.741 CB 1.339 59 residues pruned to eliminate duplicates Z: 8 2.570 1.394 0.434 0.266 0.571 0.429 CA 1.110 Z: 9 5.609 1.772 -0.110 0.592 0.875 0.625 N 1.316 Z: 9 4.953 1.517 0.493 0.595 0.750 0.500 CB 0.942 Z: 8 2.444 1.487 0.134 0.231 0.714 0.429 CB 1.048 Z: 13 5.220 1.547 0.404 0.464 0.833 0.667 CB 0.863 Z: 9 5.613 1.507 0.044 0.666 0.875 0.750 CB 1.237 7 residues pruned to eliminate duplicates 6 1.924 1.371 0.048 0.300 1.000 0.600 CB 0.749 ? Z: 6 2.271 1.181 0.385 0.394 0.800 0.400 CB 0.869 Z: 27 12.398 1.752 0.735 0.392 0.769 0.577 CB 1.167 27 residues pruned to eliminate duplicates Z: 6 4.397 1.491 0.576 0.488 0.800 0.800 N 1.059 Z: 8 3.708 1.618 0.068 0.683 0.857 0.714 CB 0.800 8 residues pruned to eliminate duplicates Z: 6 2.155 1.218 0.542 0.684 0.800 0.800 CB 0.542 Z: 14 23.147 1.990 0.729 0.909 0.923 0.538 CB 1.434 14 residues pruned to eliminate duplicates Z: 18 10.234 1.763 0.777 0.357 0.882 0.294 CB 1.048 18 residues pruned to eliminate duplicates Z: 9 5.965 1.562 0.352 0.708 1.000 0.875 CB 0.827 13 residues pruned to eliminate duplicates Z: 13 20.747 2.128 0.676 0.912 1.000 0.833 CA 1.189 13 residues pruned to eliminate duplicates Z: 38 18.111 1.823 0.801 0.379 0.811 0.486 CB 1.273 38 residues pruned to eliminate duplicates Z: 22 25.631 2.005 0.910 0.587 1.000 0.762 CA 1.343 22 residues pruned to eliminate duplicates Z: 15 28.167 2.119 1.304 0.906 0.929 0.714 CB 1.181 15 residues pruned to eliminate duplicates Z: 10 20.295 2.166 0.643 0.900 1.000 1.000 CA 1.358 10 residues pruned to eliminate duplicates Z: 10 5.321 1.519 0.293 0.457 0.778 0.667 C 1.214 10 residues pruned to eliminate duplicates Z: 26 9.791 1.704 0.710 0.283 0.720 0.280 CB 1.191 25 residues pruned to eliminate duplicates Z: 36 29.207 2.003 0.808 0.622 0.914 0.771 CA 1.329 36 residues pruned to eliminate duplicates Z: 7 6.309 1.348 0.555 0.579 1.000 0.667 O 1.138 9 residues pruned to eliminate duplicates Z: 10 2.551 1.600 -0.047 0.435 0.778 0.444 CB 0.766 Z: 10 6.653 1.620 0.276 0.505 0.889 0.778 CB 1.200 12 residues pruned to eliminate duplicates Z: 11 13.370 1.856 0.296 0.909 1.000 1.000 CA 1.247 11 residues pruned to eliminate duplicates Z: 94 58.092 2.041 1.057 0.651 0.935 0.634 CB 1.333 94 residues pruned to eliminate duplicates Z: 70 45.565 1.962 1.089 0.657 0.913 0.536 CB 1.267 70 residues pruned to eliminate duplicates Z: 10 5.945 1.505 0.408 0.616 0.778 0.333 CA 1.077 10 residues pruned to eliminate duplicates Z: 12 12.021 1.991 0.255 0.919 1.000 1.000 CA 1.023 12 residues pruned to eliminate duplicates Z: 28 19.403 1.783 0.567 0.549 0.926 0.630 CA 1.376 26 residues pruned to eliminate duplicates Z: 7 2.661 1.276 0.712 0.380 0.833 0.500 CB 0.678 Z: 24 25.523 2.105 0.610 0.903 1.000 0.913 CA 1.120 24 residues pruned to eliminate duplicates Z: 22 23.660 1.890 0.945 0.664 0.905 0.714 CB 1.334 22 residues pruned to eliminate duplicates Z: 7 2.057 1.388 0.146 0.515 0.667 0.667 CA 0.780 7 residues pruned to eliminate duplicates Z: 56 41.365 1.988 0.994 0.608 0.927 0.618 CB 1.369 56 residues pruned to eliminate duplicates Z: 9 4.730 1.422 0.209 0.474 0.875 0.500 CB 1.141 Z: 11 13.870 2.005 0.376 0.877 0.900 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 52 26.495 1.892 1.018 0.459 0.824 0.529 CB 1.231 52 residues pruned to eliminate duplicates Z: 8 6.284 1.837 0.450 0.311 0.857 0.571 CA 1.282 8 residues pruned to eliminate duplicates Z: 30 28.808 1.988 0.902 0.569 0.931 0.552 CB 1.421 30 residues pruned to eliminate duplicates Z: 7 3.890 1.776 0.363 0.413 0.667 0.667 CA 1.078 7 residues pruned to eliminate duplicates Z: 17 16.543 1.753 0.749 0.686 0.875 0.750 CA 1.300 17 residues pruned to eliminate duplicates Z: 6 2.842 1.755 -0.455 0.595 1.000 0.600 CB 1.213 6 residues pruned to eliminate duplicates Z: 11 12.013 1.842 1.098 0.844 0.900 0.400 CB 0.813 11 residues pruned to eliminate duplicates Z: 9 9.992 1.792 0.617 0.656 0.875 0.750 CA 1.206 13 residues pruned to eliminate duplicates Z: 23 14.075 1.889 0.668 0.519 0.909 0.636 CB 1.028 23 residues pruned to eliminate duplicates 6 1.042 1.196 0.825 0.457 0.800 0.400 CB 0.279 ? Z: 7 2.699 1.588 0.662 0.242 0.500 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 10 3.120 1.262 0.687 0.348 0.778 0.333 CB 0.740 365 residues left after pruning, divided into chains as follows: A: 19 B: 10 C: 6 D: 299 E: 6 F: 12 G: 13 CC for partial structure against native data = 40.96 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.290, Contrast = 0.452, Connect. = 0.659 for dens.mod. cycle 1 = 0.289, Contrast = 0.533, Connect. = 0.694 for dens.mod. cycle 2 = 0.286, Contrast = 0.639, Connect. = 0.732 for dens.mod. cycle 3 = 0.284, Contrast = 0.662, Connect. = 0.738 for dens.mod. cycle 4 = 0.284, Contrast = 0.677, Connect. = 0.742 for dens.mod. cycle 5 = 0.284, Contrast = 0.682, Connect. = 0.745 for dens.mod. cycle 6 = 0.284, Contrast = 0.686, Connect. = 0.746 for dens.mod. cycle 7 = 0.284, Contrast = 0.688, Connect. = 0.748 for dens.mod. cycle 8 = 0.284, Contrast = 0.688, Connect. = 0.748 for dens.mod. cycle 9 = 0.284, Contrast = 0.688, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2454 peaks > 0.5 sigma used to seed fragment search Space for about 610 unique residues taking solvent into account 468 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 21.592 2.022 0.644 0.913 1.000 0.769 CB 1.275 B: 15 27.853 2.160 1.158 0.913 1.000 0.643 CB 1.130 C: 9 32.372 2.252 1.287 0.914 1.000 0.875 CA 1.571 D: 15 29.028 2.186 1.041 0.914 1.000 0.786 CB 1.230 15 residues pruned to eliminate duplicates E: 16 24.758 2.093 0.769 0.875 1.000 0.400 CB 1.255 16 residues pruned to eliminate duplicates F: 21 38.454 2.182 1.123 0.904 0.950 0.800 CA 1.392 G: 15 19.575 1.952 0.656 0.879 1.000 0.857 CA 1.173 14 residues pruned to eliminate duplicates H: 21 38.831 2.154 1.163 0.859 0.950 0.500 CA 1.443 21 residues pruned to eliminate duplicates I: 9 20.781 2.174 0.685 0.896 1.000 0.875 CA 1.437 J: 12 25.850 1.936 1.262 0.881 1.000 0.727 CA 1.289 11 residues pruned to eliminate duplicates K: 72 43.235 2.046 0.754 0.609 0.901 0.648 CA 1.430 15 residues pruned to eliminate duplicates L: 19 42.520 2.228 1.220 0.934 0.944 0.556 CA 1.495 21 residues pruned to eliminate duplicates M: 26 32.344 2.114 0.885 0.879 1.000 0.840 CA 1.177 19 residues pruned to eliminate duplicates N: 25 37.550 2.132 0.874 0.918 1.000 0.667 CA 1.353 24 residues pruned to eliminate duplicates O: 10 19.285 2.042 1.055 0.868 0.889 0.778 CA 1.260 9 residues pruned to eliminate duplicates P: 26 39.132 2.118 1.120 0.906 0.920 0.560 CA 1.348 26 residues pruned to eliminate duplicates Q: 21 32.109 2.130 0.993 0.882 0.950 0.600 CA 1.288 21 residues pruned to eliminate duplicates R: 12 22.653 1.966 1.007 0.926 1.000 0.818 CA 1.214 12 residues pruned to eliminate duplicates S: 19 40.681 2.159 1.249 0.939 0.944 0.444 CB 1.453 T: 25 45.965 2.177 1.164 0.888 1.000 0.833 CA 1.435 26 residues pruned to eliminate duplicates U: 24 26.941 2.103 0.662 0.896 1.000 0.696 CA 1.152 24 residues pruned to eliminate duplicates V: 21 32.573 2.115 1.066 0.889 0.950 0.700 CB 1.264 21 residues pruned to eliminate duplicates W: 7 13.072 2.136 0.352 0.754 1.000 0.667 CB 1.473 X: 26 38.687 2.172 0.988 0.876 1.000 0.800 CA 1.303 26 residues pruned to eliminate duplicates Y: 20 34.825 2.155 1.023 0.896 0.947 0.789 CA 1.386 20 residues pruned to eliminate duplicates Z: 18 23.959 1.882 0.727 0.839 1.000 0.882 CA 1.336 Z: 26 39.385 2.107 1.216 0.863 0.960 0.440 CA 1.289 26 residues pruned to eliminate duplicates Z: 20 34.079 2.114 0.951 0.906 1.000 0.842 CB 1.348 20 residues pruned to eliminate duplicates Z: 15 27.178 2.183 0.925 0.908 1.000 1.000 CB 1.227 15 residues pruned to eliminate duplicates Z: 6 7.872 1.773 0.599 0.813 1.000 1.000 CB 0.946 Z: 13 14.845 1.973 0.623 0.860 1.000 0.750 CB 0.984 Z: 15 26.581 2.171 0.897 0.909 1.000 0.714 CB 1.225 15 residues pruned to eliminate duplicates Z: 21 38.610 2.119 1.125 0.913 1.000 0.800 CB 1.357 20 residues pruned to eliminate duplicates Z: 10 23.070 2.182 0.909 0.831 1.000 0.778 CA 1.387 10 residues pruned to eliminate duplicates Z: 11 28.598 2.074 1.151 0.860 1.000 0.700 CA 1.491 11 residues pruned to eliminate duplicates Z: 11 14.198 2.165 0.104 0.916 1.000 0.900 CB 1.327 13 residues pruned to eliminate duplicates Z: 11 24.715 2.000 1.093 0.890 1.000 0.600 CA 1.343 11 residues pruned to eliminate duplicates Z: 13 23.989 1.928 1.082 0.848 1.000 0.667 CA 1.280 13 residues pruned to eliminate duplicates Z: 20 35.577 2.173 1.163 0.875 0.842 0.526 CA 1.500 21 residues pruned to eliminate duplicates Z: 20 30.378 2.070 0.983 0.888 0.947 0.737 CB 1.292 20 residues pruned to eliminate duplicates Z: 26 22.134 1.883 0.931 0.499 0.880 0.480 CB 1.385 Z: 21 15.261 1.989 0.331 0.891 0.950 0.850 CA 0.975 21 residues pruned to eliminate duplicates Z: 27 37.602 2.114 1.021 0.906 1.000 0.769 CA 1.228 26 residues pruned to eliminate duplicates Z: 15 24.898 2.043 0.894 0.831 0.929 0.786 CA 1.392 16 residues pruned to eliminate duplicates Z: 15 21.352 2.013 0.612 0.906 0.929 0.857 CA 1.348 15 residues pruned to eliminate duplicates Z: 13 22.168 2.161 0.624 0.910 0.917 0.833 CA 1.410 13 residues pruned to eliminate duplicates Z: 19 34.298 2.052 1.446 0.671 1.000 0.778 CB 1.375 10 residues pruned to eliminate duplicates Z: 13 24.929 2.048 0.809 0.919 1.000 0.917 CA 1.370 13 residues pruned to eliminate duplicates Z: 14 28.602 2.058 0.877 0.918 1.000 0.462 CB 1.448 14 residues pruned to eliminate duplicates Z: 17 18.421 1.963 0.561 0.778 0.875 0.750 CA 1.344 17 residues pruned to eliminate duplicates Z: 11 15.301 1.915 1.046 0.442 0.900 0.600 CA 1.458 Z: 19 47.791 2.230 1.357 0.920 1.000 0.333 CA 1.510 20 residues pruned to eliminate duplicates Z: 55 24.527 1.970 0.655 0.410 0.833 0.685 CA 1.350 36 residues pruned to eliminate duplicates Z: 13 24.643 2.150 0.858 0.902 0.917 0.750 CA 1.385 13 residues pruned to eliminate duplicates Z: 10 23.683 2.049 0.989 0.884 1.000 1.000 CA 1.399 10 residues pruned to eliminate duplicates Z: 12 22.779 2.073 0.748 0.911 1.000 0.818 CA 1.343 12 residues pruned to eliminate duplicates Z: 18 39.115 2.172 1.225 0.931 1.000 0.706 CB 1.371 18 residues pruned to eliminate duplicates Z: 17 29.270 1.997 1.016 0.911 1.000 0.812 CA 1.288 17 residues pruned to eliminate duplicates Z: 21 25.913 2.097 0.824 0.892 0.950 0.850 CA 1.146 21 residues pruned to eliminate duplicates Z: 17 20.004 1.863 0.753 0.824 0.875 0.625 CA 1.321 17 residues pruned to eliminate duplicates Z: 62 44.860 2.101 0.851 0.613 0.984 0.672 CB 1.348 36 residues pruned to eliminate duplicates Z: 21 32.655 2.061 1.038 0.889 0.950 0.950 CB 1.317 20 residues pruned to eliminate duplicates Z: 8 15.283 1.869 0.736 0.875 1.000 1.000 CB 1.294 Z: 11 19.193 1.795 0.600 0.883 1.000 0.700 CA 1.528 Z: 15 27.443 2.174 1.061 0.875 1.000 0.571 CB 1.190 15 residues pruned to eliminate duplicates Z: 14 27.737 2.207 0.964 0.924 1.000 0.846 CB 1.246 14 residues pruned to eliminate duplicates Z: 17 23.959 2.062 0.638 0.828 1.000 0.812 CA 1.335 17 residues pruned to eliminate duplicates Z: 133 62.957 2.068 0.878 0.560 0.939 0.629 CB 1.417 132 residues pruned to eliminate duplicates Z: 25 38.779 2.119 1.074 0.930 0.958 0.708 CA 1.314 25 residues pruned to eliminate duplicates Z: 22 27.434 2.109 0.664 0.933 1.000 1.000 CA 1.191 22 residues pruned to eliminate duplicates Z: 79 52.414 2.120 0.928 0.562 0.936 0.564 CB 1.462 91 residues pruned to eliminate duplicates Z: 16 8.723 1.779 0.878 0.499 0.800 0.600 CB 0.844 Z: 15 12.512 1.784 0.713 0.358 0.857 0.571 N 1.489 Z: 17 27.740 1.976 1.050 0.926 1.000 0.688 CB 1.200 21 residues pruned to eliminate duplicates Z: 26 16.237 1.773 0.858 0.421 0.920 0.440 CB 1.163 26 residues pruned to eliminate duplicates Z: 37 31.482 2.077 0.760 0.559 0.944 0.667 CA 1.436 37 residues pruned to eliminate duplicates Z: 6 6.929 2.068 0.119 0.579 0.800 0.800 CA 1.550 Z: 13 20.419 1.943 0.823 0.882 1.000 0.917 CA 1.204 13 residues pruned to eliminate duplicates Z: 84 50.418 2.040 0.922 0.559 0.940 0.663 CA 1.418 56 residues pruned to eliminate duplicates Z: 12 18.854 2.012 0.747 0.838 0.909 0.909 CB 1.330 12 residues pruned to eliminate duplicates Z: 15 26.964 2.063 1.107 0.901 0.929 0.786 CB 1.274 15 residues pruned to eliminate duplicates Z: 117 56.495 2.095 0.815 0.552 0.922 0.698 CA 1.421 117 residues pruned to eliminate duplicates Z: 17 26.282 1.996 0.853 0.879 1.000 0.812 CB 1.289 17 residues pruned to eliminate duplicates Z: 138 60.685 2.058 0.808 0.575 0.912 0.664 CB 1.421 135 residues pruned to eliminate duplicates Z: 11 20.144 1.862 0.733 0.857 1.000 0.800 CA 1.455 11 residues pruned to eliminate duplicates Z: 16 31.490 2.010 1.140 0.921 1.000 0.533 CB 1.330 16 residues pruned to eliminate duplicates Z: 9 15.497 1.807 0.640 0.785 1.000 0.875 CB 1.438 9 residues pruned to eliminate duplicates Z: 16 30.846 2.009 1.171 0.942 1.000 0.667 CA 1.267 16 residues pruned to eliminate duplicates Z: 37 38.404 2.135 0.960 0.599 0.944 0.750 CA 1.474 37 residues pruned to eliminate duplicates Z: 104 62.515 2.058 1.003 0.646 0.961 0.612 CB 1.357 95 residues pruned to eliminate duplicates Z: 34 31.703 2.051 0.933 0.627 0.909 0.758 CA 1.359 34 residues pruned to eliminate duplicates Z: 18 27.538 1.989 0.924 0.904 1.000 0.882 CA 1.242 18 residues pruned to eliminate duplicates Z: 12 18.489 2.120 0.696 0.850 1.000 0.818 CA 1.149 12 residues pruned to eliminate duplicates Z: 6 3.811 1.858 0.261 0.508 1.000 0.600 CB 0.722 Z: 11 20.716 1.976 1.142 0.761 1.000 0.800 CB 1.228 11 residues pruned to eliminate duplicates Z: 27 14.709 1.844 0.804 0.484 0.615 0.500 CA 1.433 27 residues pruned to eliminate duplicates Z: 110 60.740 2.079 0.845 0.574 0.963 0.716 CA 1.466 89 residues pruned to eliminate duplicates Z: 110 54.860 2.039 0.812 0.602 0.927 0.679 CA 1.393 111 residues pruned to eliminate duplicates Z: 19 29.306 1.905 1.066 0.917 0.944 0.889 CA 1.311 25 residues pruned to eliminate duplicates Z: 15 28.562 2.190 0.850 0.918 1.000 0.643 CB 1.329 15 residues pruned to eliminate duplicates Z: 26 32.118 2.120 0.870 0.886 1.000 0.800 CA 1.170 26 residues pruned to eliminate duplicates Z: 43 35.357 1.960 1.019 0.603 0.905 0.571 CA 1.381 43 residues pruned to eliminate duplicates Z: 11 18.841 1.862 0.686 0.847 1.000 0.700 CA 1.408 11 residues pruned to eliminate duplicates Z: 6 7.712 1.822 0.025 0.839 1.000 0.800 CB 1.378 Z: 12 18.141 1.752 0.780 0.885 1.000 0.727 CA 1.266 11 residues pruned to eliminate duplicates Z: 14 25.453 2.065 1.013 0.920 1.000 0.538 CB 1.196 14 residues pruned to eliminate duplicates Z: 14 18.032 1.982 0.594 0.905 1.000 0.846 CA 1.127 14 residues pruned to eliminate duplicates Z: 13 14.788 2.116 0.163 0.895 1.000 0.917 CA 1.243 13 residues pruned to eliminate duplicates Z: 12 23.994 1.998 0.901 0.926 1.000 1.000 CA 1.335 12 residues pruned to eliminate duplicates Z: 14 19.283 2.043 1.037 0.515 0.923 0.615 CA 1.372 14 residues pruned to eliminate duplicates Z: 71 48.352 2.076 1.008 0.607 0.957 0.686 CB 1.309 71 residues pruned to eliminate duplicates Z: 17 8.719 1.705 0.592 0.358 0.812 0.500 CB 1.153 17 residues pruned to eliminate duplicates Z: 10 26.389 2.201 0.987 0.882 1.000 1.000 CB 1.455 10 residues pruned to eliminate duplicates Z: 26 16.111 1.820 0.638 0.393 0.920 0.600 CB 1.315 26 residues pruned to eliminate duplicates Z: 9 11.983 1.824 1.118 0.509 0.750 0.625 CB 1.449 Z: 10 8.634 1.531 0.838 0.665 0.889 0.556 CB 0.988 Z: 16 19.189 1.949 0.487 0.900 1.000 0.933 CA 1.221 16 residues pruned to eliminate duplicates Z: 14 13.313 1.742 1.028 0.600 0.923 0.692 CB 1.029 14 residues pruned to eliminate duplicates Z: 16 17.249 1.845 0.704 0.514 1.000 0.667 CB 1.396 16 residues pruned to eliminate duplicates Z: 13 16.360 1.869 0.856 0.514 0.917 0.833 CA 1.466 13 residues pruned to eliminate duplicates Z: 24 18.919 1.965 0.711 0.543 0.870 0.565 CB 1.293 24 residues pruned to eliminate duplicates Z: 49 33.682 2.022 0.950 0.535 0.896 0.646 CB 1.331 49 residues pruned to eliminate duplicates Z: 30 24.919 2.032 0.667 0.600 0.897 0.586 CA 1.385 30 residues pruned to eliminate duplicates Z: 73 51.634 2.137 0.976 0.580 0.917 0.583 CB 1.455 73 residues pruned to eliminate duplicates Z: 109 50.091 2.036 0.814 0.557 0.889 0.676 CB 1.389 109 residues pruned to eliminate duplicates Z: 38 32.573 2.083 0.651 0.550 0.946 0.514 CB 1.568 38 residues pruned to eliminate duplicates Z: 61 30.654 1.917 0.782 0.545 0.900 0.650 CB 1.232 57 residues pruned to eliminate duplicates Z: 83 58.319 2.081 1.061 0.641 0.939 0.610 CB 1.402 83 residues pruned to eliminate duplicates Z: 89 52.824 2.045 1.024 0.573 0.898 0.580 CB 1.412 89 residues pruned to eliminate duplicates Z: 123 58.005 2.028 0.993 0.582 0.918 0.590 CB 1.308 123 residues pruned to eliminate duplicates Z: 14 14.927 2.045 0.561 0.872 1.000 0.846 CA 0.946 14 residues pruned to eliminate duplicates Z: 123 60.314 2.018 0.886 0.605 0.943 0.631 CB 1.377 111 residues pruned to eliminate duplicates Z: 77 47.553 2.096 0.889 0.568 0.908 0.645 CB 1.421 77 residues pruned to eliminate duplicates Z: 15 19.160 2.091 0.388 0.906 1.000 1.000 CA 1.254 15 residues pruned to eliminate duplicates Z: 98 50.753 1.958 1.058 0.546 0.887 0.443 CB 1.380 98 residues pruned to eliminate duplicates Z: 20 46.117 2.157 1.304 0.946 1.000 0.263 CA 1.472 20 residues pruned to eliminate duplicates Z: 16 9.328 1.778 0.606 0.459 0.733 0.467 CB 1.200 16 residues pruned to eliminate duplicates Z: 16 25.312 2.005 0.928 0.939 1.000 0.933 CA 1.175 16 residues pruned to eliminate duplicates Z: 12 14.666 2.054 0.422 0.848 1.000 0.727 CB 1.123 12 residues pruned to eliminate duplicates Z: 73 44.552 1.943 0.995 0.585 0.931 0.486 CB 1.341 92 residues pruned to eliminate duplicates Z: 22 31.279 2.034 1.098 0.659 0.952 0.667 CB 1.449 Z: 11 10.172 1.744 0.874 0.520 0.900 0.800 CA 1.073 11 residues pruned to eliminate duplicates Z: 13 20.225 1.752 0.881 0.900 1.000 0.667 CA 1.265 13 residues pruned to eliminate duplicates Z: 18 19.386 1.893 0.871 0.575 0.882 0.529 N 1.399 18 residues pruned to eliminate duplicates Z: 41 27.778 2.048 0.722 0.464 0.925 0.625 CA 1.397 41 residues pruned to eliminate duplicates Z: 11 19.897 2.199 0.705 0.924 1.000 0.900 CB 1.179 11 residues pruned to eliminate duplicates Z: 20 34.297 2.143 0.901 0.929 1.000 0.789 CB 1.352 20 residues pruned to eliminate duplicates Z: 12 16.987 1.799 0.623 0.895 1.000 0.909 CA 1.258 12 residues pruned to eliminate duplicates Z: 12 16.199 1.766 0.496 0.909 1.000 0.909 CA 1.311 12 residues pruned to eliminate duplicates Z: 28 18.613 1.780 0.601 0.471 0.889 0.593 CB 1.457 28 residues pruned to eliminate duplicates Z: 52 27.943 1.960 0.740 0.445 0.922 0.647 CB 1.317 52 residues pruned to eliminate duplicates Z: 21 19.082 2.001 0.734 0.617 0.950 0.650 CB 1.158 21 residues pruned to eliminate duplicates Z: 105 63.924 2.106 0.877 0.650 0.971 0.740 CB 1.419 105 residues pruned to eliminate duplicates Z: 50 27.378 1.931 0.803 0.508 0.898 0.673 CB 1.241 50 residues pruned to eliminate duplicates Z: 9 4.879 1.684 0.627 0.271 0.750 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 10 5.120 1.642 0.378 0.194 0.778 0.222 CA 1.398 Z: 13 17.113 1.764 0.613 0.917 1.000 0.917 CA 1.225 13 residues pruned to eliminate duplicates Z: 23 22.087 1.932 0.803 0.694 0.818 0.591 CB 1.385 23 residues pruned to eliminate duplicates Z: 57 34.344 2.004 0.878 0.489 0.911 0.571 CB 1.354 57 residues pruned to eliminate duplicates Z: 13 22.042 2.167 0.640 0.899 0.917 0.500 CA 1.396 13 residues pruned to eliminate duplicates Z: 7 6.731 1.621 0.686 0.446 1.000 0.833 CB 1.063 Z: 13 17.456 1.756 0.741 0.892 1.000 0.583 CA 1.184 13 residues pruned to eliminate duplicates Z: 12 12.933 1.961 0.550 0.825 0.818 0.727 CB 1.184 12 residues pruned to eliminate duplicates Z: 20 40.747 2.134 1.449 0.897 0.947 0.421 CB 1.351 20 residues pruned to eliminate duplicates Z: 9 21.880 2.191 0.685 0.902 1.000 0.875 CA 1.495 9 residues pruned to eliminate duplicates Z: 98 61.022 2.071 1.043 0.634 0.938 0.598 CB 1.377 98 residues pruned to eliminate duplicates Z: 14 12.981 1.648 0.734 0.570 0.923 0.692 CB 1.277 Z: 10 8.674 1.532 0.971 0.671 0.778 0.667 CB 1.052 10 residues pruned to eliminate duplicates Z: 8 4.536 1.622 0.000 0.751 0.857 0.857 CB 0.985 Z: 15 15.610 1.944 0.479 0.869 1.000 0.929 CA 1.060 15 residues pruned to eliminate duplicates Z: 27 25.119 2.102 0.576 0.884 0.962 0.846 CA 1.118 27 residues pruned to eliminate duplicates Z: 12 22.739 1.993 0.790 0.934 1.000 0.818 CA 1.340 12 residues pruned to eliminate duplicates Z: 90 57.211 2.070 1.016 0.663 0.921 0.629 CB 1.355 96 residues pruned to eliminate duplicates Z: 9 14.587 1.790 0.975 0.738 0.875 0.750 N 1.347 14 residues pruned to eliminate duplicates Z: 24 12.324 1.610 0.714 0.316 0.870 0.391 CB 1.313 24 residues pruned to eliminate duplicates Z: 12 25.933 2.104 0.986 0.928 1.000 0.818 CA 1.311 12 residues pruned to eliminate duplicates Z: 12 15.086 1.734 0.631 0.903 1.000 0.909 CA 1.146 12 residues pruned to eliminate duplicates Z: 52 31.164 2.018 0.871 0.532 0.882 0.549 CB 1.270 52 residues pruned to eliminate duplicates Z: 95 59.838 2.064 0.998 0.635 0.968 0.564 CB 1.362 95 residues pruned to eliminate duplicates Z: 70 48.619 2.048 1.031 0.612 0.957 0.638 CB 1.323 70 residues pruned to eliminate duplicates Z: 13 23.862 2.155 0.735 0.877 0.917 0.750 CA 1.459 13 residues pruned to eliminate duplicates Z: 15 9.330 1.701 0.803 0.455 0.714 0.571 CB 1.192 15 residues pruned to eliminate duplicates Z: 16 26.256 1.961 1.105 0.919 1.000 0.933 CA 1.158 16 residues pruned to eliminate duplicates Z: 19 36.867 2.156 1.323 0.891 0.944 0.611 CB 1.321 19 residues pruned to eliminate duplicates Z: 9 5.408 1.674 0.101 0.731 0.875 0.750 CB 0.963 Z: 6 4.267 1.678 0.154 0.568 0.800 0.400 CB 1.154 6 residues pruned to eliminate duplicates Z: 10 3.691 1.646 0.020 0.244 0.889 0.444 CB 1.108 10 residues pruned to eliminate duplicates Z: 41 21.601 1.794 0.736 0.471 0.850 0.600 CB 1.329 41 residues pruned to eliminate duplicates Z: 6 7.975 1.742 0.474 0.686 1.000 1.000 CB 1.171 Z: 25 15.333 1.858 0.723 0.352 0.875 0.458 CA 1.312 25 residues pruned to eliminate duplicates Z: 14 13.205 1.730 0.840 0.509 1.000 0.538 CB 1.141 14 residues pruned to eliminate duplicates Z: 59 22.678 1.852 0.723 0.461 0.810 0.517 CB 1.199 59 residues pruned to eliminate duplicates Z: 9 6.931 1.830 0.061 0.747 0.875 0.875 CB 1.157 Z: 13 12.857 1.755 0.349 0.904 1.000 0.917 CA 1.117 13 residues pruned to eliminate duplicates Z: 9 4.058 1.684 -0.020 0.588 0.875 0.625 CB 0.913 Z: 11 17.023 1.864 0.391 0.938 1.000 1.000 CA 1.445 11 residues pruned to eliminate duplicates Z: 6 6.380 1.741 0.010 0.867 1.000 1.000 CB 1.187 6 residues pruned to eliminate duplicates Z: 23 24.002 2.081 0.509 0.921 1.000 0.773 CA 1.147 23 residues pruned to eliminate duplicates Z: 12 18.099 2.094 0.488 0.828 1.000 0.727 CA 1.319 12 residues pruned to eliminate duplicates Z: 42 28.170 1.996 0.752 0.583 0.902 0.659 CB 1.287 42 residues pruned to eliminate duplicates Z: 9 3.785 1.498 0.310 0.343 0.750 0.250 CB 1.079 9 residues pruned to eliminate duplicates Z: 39 26.694 2.017 0.761 0.500 0.868 0.526 CA 1.404 39 residues pruned to eliminate duplicates Z: 15 17.865 2.143 0.296 0.872 1.000 0.929 CA 1.252 15 residues pruned to eliminate duplicates Z: 13 7.411 1.708 0.599 0.253 0.833 0.417 CA 1.248 Z: 11 17.555 1.715 0.816 0.899 1.000 0.600 CA 1.275 11 residues pruned to eliminate duplicates Z: 46 33.719 2.047 0.857 0.500 0.889 0.644 CA 1.488 46 residues pruned to eliminate duplicates Z: 34 29.271 2.036 0.854 0.603 0.970 0.636 CB 1.262 40 residues pruned to eliminate duplicates Z: 8 12.960 1.799 1.062 0.756 0.857 0.857 N 1.227 8 residues pruned to eliminate duplicates Z: 38 23.695 1.878 0.686 0.565 0.892 0.568 CB 1.296 38 residues pruned to eliminate duplicates Z: 13 13.998 1.709 0.587 0.817 0.917 0.833 CA 1.234 13 residues pruned to eliminate duplicates Z: 103 57.892 2.030 0.988 0.613 0.951 0.578 CB 1.342 103 residues pruned to eliminate duplicates Z: 29 16.832 1.927 0.826 0.384 0.714 0.464 CA 1.431 29 residues pruned to eliminate duplicates Z: 20 11.334 1.725 0.562 0.427 0.789 0.526 CB 1.318 20 residues pruned to eliminate duplicates Z: 37 25.146 2.022 0.627 0.527 0.889 0.556 CB 1.395 37 residues pruned to eliminate duplicates Z: 8 3.671 1.584 0.693 0.656 0.714 0.714 CB 0.626 Z: 10 13.145 2.030 0.673 0.883 0.889 0.778 CA 1.050 10 residues pruned to eliminate duplicates Z: 6 2.042 1.338 -0.055 0.432 0.800 0.400 C 0.969 Z: 53 31.784 2.039 0.769 0.448 0.904 0.635 CB 1.426 53 residues pruned to eliminate duplicates Z: 28 18.027 1.776 0.805 0.417 0.963 0.630 CB 1.226 28 residues pruned to eliminate duplicates Z: 23 34.110 2.172 0.916 0.929 1.000 0.864 CA 1.222 23 residues pruned to eliminate duplicates Z: 36 14.834 1.805 0.587 0.480 0.829 0.629 CB 1.078 31 residues pruned to eliminate duplicates 6 1.715 1.413 0.130 0.603 0.600 0.600 C 0.726 ? Z: 68 49.522 2.074 0.931 0.623 0.970 0.716 CB 1.386 68 residues pruned to eliminate duplicates Z: 62 34.172 1.936 0.759 0.550 0.951 0.672 CA 1.287 62 residues pruned to eliminate duplicates Z: 15 24.246 1.990 0.866 0.849 1.000 0.643 CB 1.294 15 residues pruned to eliminate duplicates Z: 15 27.252 2.192 0.844 0.910 1.000 0.786 CB 1.278 15 residues pruned to eliminate duplicates Z: 15 17.740 1.782 0.851 0.789 0.929 0.643 CA 1.201 15 residues pruned to eliminate duplicates Z: 14 14.063 1.899 0.935 0.440 0.846 0.615 CA 1.334 14 residues pruned to eliminate duplicates Z: 6 3.031 1.512 0.175 0.455 0.800 0.600 CB 0.999 Z: 71 49.060 2.066 0.958 0.631 0.914 0.643 CB 1.402 71 residues pruned to eliminate duplicates Z: 10 9.964 1.574 0.715 0.742 0.889 0.333 CB 1.114 10 residues pruned to eliminate duplicates Z: 61 36.989 2.005 0.738 0.578 0.900 0.667 CA 1.412 61 residues pruned to eliminate duplicates Z: 6 2.850 0.953 0.511 0.866 1.000 0.800 C 0.648 Z: 9 7.906 1.707 0.285 0.632 0.875 0.750 C 1.287 8 residues pruned to eliminate duplicates Z: 9 7.805 1.662 0.711 0.455 0.750 0.500 CB 1.354 Z: 11 9.328 1.828 1.087 0.799 0.900 0.700 CB 0.662 11 residues pruned to eliminate duplicates Z: 12 12.910 1.767 0.841 0.437 0.909 0.818 CA 1.404 12 residues pruned to eliminate duplicates Z: 10 8.218 1.524 0.647 0.500 0.889 0.778 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 6.095 1.649 0.569 0.581 0.833 0.833 CB 1.068 Z: 35 29.583 2.024 0.811 0.630 0.912 0.765 CA 1.343 35 residues pruned to eliminate duplicates Z: 38 40.558 2.113 1.101 0.603 0.946 0.568 CB 1.440 38 residues pruned to eliminate duplicates Z: 12 4.371 1.649 0.140 0.317 0.727 0.455 CB 1.180 7 residues pruned to eliminate duplicates Z: 25 30.800 2.103 0.805 0.902 0.958 0.917 CA 1.234 25 residues pruned to eliminate duplicates Z: 11 8.921 1.618 0.835 0.570 0.900 0.600 CB 0.987 Z: 7 2.633 1.492 -0.097 0.433 1.000 0.833 CB 0.855 Z: 7 2.752 1.550 0.257 0.333 0.833 0.333 CB 0.831 Z: 15 22.460 2.177 0.502 0.907 1.000 0.929 CA 1.305 15 residues pruned to eliminate duplicates Z: 11 16.190 2.144 0.292 0.909 1.000 0.800 CA 1.312 11 residues pruned to eliminate duplicates Z: 14 11.441 1.777 0.638 0.746 0.769 0.538 CB 1.138 14 residues pruned to eliminate duplicates Z: 15 10.677 1.902 0.767 0.313 0.857 0.500 CB 1.218 15 residues pruned to eliminate duplicates Z: 8 3.567 1.367 0.644 0.417 0.857 0.714 CB 0.764 Z: 8 14.618 1.796 0.754 0.782 1.000 0.857 CB 1.368 8 residues pruned to eliminate duplicates Z: 35 31.727 2.057 0.793 0.553 0.941 0.588 CA 1.489 35 residues pruned to eliminate duplicates Z: 6 3.274 1.403 0.593 0.359 0.800 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 12 14.763 1.838 0.992 0.521 0.909 0.545 CA 1.310 12 residues pruned to eliminate duplicates Z: 38 29.513 1.958 0.908 0.599 0.865 0.622 CA 1.367 38 residues pruned to eliminate duplicates Z: 25 28.483 2.077 0.901 0.641 0.958 0.833 CA 1.347 25 residues pruned to eliminate duplicates Z: 10 13.732 1.879 0.923 0.623 1.000 0.778 CB 1.128 10 residues pruned to eliminate duplicates Z: 51 54.026 2.131 1.197 0.682 0.960 0.500 CB 1.438 51 residues pruned to eliminate duplicates Z: 21 6.930 1.735 0.820 0.318 0.650 0.400 CB 0.923 21 residues pruned to eliminate duplicates Z: 44 36.807 1.978 1.020 0.643 0.884 0.349 CB 1.390 44 residues pruned to eliminate duplicates Z: 7 4.096 1.663 0.549 0.690 0.833 0.667 CB 0.655 Z: 10 13.983 1.846 1.033 0.589 0.889 0.778 N 1.283 9 residues pruned to eliminate duplicates Z: 7 3.857 1.719 0.230 0.500 0.833 0.667 CB 0.894 7 residues pruned to eliminate duplicates Z: 15 22.987 1.947 0.900 0.878 0.929 0.571 CA 1.298 15 residues pruned to eliminate duplicates Z: 8 15.823 1.909 1.054 0.750 1.000 0.857 CB 1.220 11 residues pruned to eliminate duplicates Z: 8 3.488 1.428 0.143 0.373 0.857 0.429 CB 1.079 8 residues pruned to eliminate duplicates Z: 61 41.369 2.061 0.780 0.610 0.967 0.750 CB 1.357 61 residues pruned to eliminate duplicates Z: 48 31.236 1.973 0.797 0.575 0.894 0.660 CB 1.337 48 residues pruned to eliminate duplicates Z: 8 9.598 1.810 0.469 0.832 0.857 0.571 CA 1.195 8 residues pruned to eliminate duplicates Z: 9 4.393 1.583 0.488 0.508 0.625 0.500 CB 1.046 7 residues pruned to eliminate duplicates Z: 11 5.180 1.670 0.256 0.368 0.900 0.700 CB 1.000 Z: 12 6.245 1.668 0.739 0.438 0.636 0.455 CB 1.087 11 residues pruned to eliminate duplicates Z: 9 11.856 2.100 0.517 0.876 1.000 0.875 CA 0.956 9 residues pruned to eliminate duplicates Z: 9 16.063 2.061 0.899 0.736 0.875 0.500 CA 1.342 9 residues pruned to eliminate duplicates Z: 16 10.335 1.715 0.526 0.489 0.800 0.733 CB 1.288 16 residues pruned to eliminate duplicates Z: 27 35.624 2.127 0.912 0.862 1.000 0.731 CA 1.261 27 residues pruned to eliminate duplicates Z: 14 23.505 2.153 0.952 0.936 1.000 0.385 CB 1.080 14 residues pruned to eliminate duplicates Z: 40 27.797 2.075 0.586 0.592 0.923 0.718 CA 1.342 40 residues pruned to eliminate duplicates Z: 41 28.859 2.010 0.679 0.659 0.900 0.725 CA 1.296 41 residues pruned to eliminate duplicates Z: 12 9.682 1.578 0.786 0.381 0.909 0.636 N 1.292 Z: 21 22.337 1.985 1.031 0.437 0.950 0.500 CA 1.392 21 residues pruned to eliminate duplicates Z: 6 8.401 1.594 0.963 0.874 1.000 1.000 CB 0.874 8 residues pruned to eliminate duplicates Z: 9 10.948 1.835 0.931 0.411 0.875 0.375 CB 1.371 9 residues pruned to eliminate duplicates Z: 36 26.952 1.989 0.722 0.611 0.914 0.686 CA 1.310 36 residues pruned to eliminate duplicates Z: 6 4.301 1.605 0.174 0.460 0.800 0.800 N 1.328 6 residues pruned to eliminate duplicates Z: 52 39.065 1.981 0.986 0.600 0.941 0.490 CA 1.342 52 residues pruned to eliminate duplicates 6 1.774 1.160 0.305 0.475 0.800 0.400 CB 0.672 ? Z: 43 32.136 1.988 0.799 0.537 0.929 0.714 CB 1.439 43 residues pruned to eliminate duplicates Z: 89 49.028 1.990 0.842 0.611 0.955 0.659 CA 1.344 89 residues pruned to eliminate duplicates Z: 110 53.780 2.078 0.835 0.552 0.917 0.633 CB 1.400 110 residues pruned to eliminate duplicates Z: 38 23.554 1.912 0.925 0.474 0.811 0.568 CB 1.332 38 residues pruned to eliminate duplicates Z: 30 25.072 1.949 0.702 0.654 0.862 0.552 CB 1.411 37 residues pruned to eliminate duplicates Z: 11 15.170 1.845 0.336 0.903 1.000 1.000 CA 1.387 11 residues pruned to eliminate duplicates Z: 6 3.653 1.467 -0.058 0.792 0.800 0.600 CA 1.144 6 residues pruned to eliminate duplicates Z: 66 39.701 2.082 0.709 0.602 0.892 0.692 CB 1.408 66 residues pruned to eliminate duplicates Z: 28 18.090 1.893 0.752 0.367 0.889 0.630 CB 1.362 28 residues pruned to eliminate duplicates Z: 18 6.817 1.536 0.402 0.461 0.882 0.647 CB 0.905 18 residues pruned to eliminate duplicates Z: 14 13.894 1.979 0.373 0.894 1.000 0.923 CA 1.018 14 residues pruned to eliminate duplicates Z: 26 33.191 2.134 0.969 0.885 1.000 0.880 CA 1.141 26 residues pruned to eliminate duplicates Z: 47 34.212 2.038 0.927 0.512 0.913 0.630 CA 1.391 47 residues pruned to eliminate duplicates 6 1.454 1.423 0.418 0.190 0.600 0.400 CB 0.779 ? Z: 6 6.353 1.601 0.442 0.784 1.000 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 7 4.235 1.658 0.299 0.860 1.000 0.833 CB 0.591 7 residues pruned to eliminate duplicates Z: 6 2.487 1.620 0.190 0.670 0.600 0.600 CA 0.821 6 residues pruned to eliminate duplicates Z: 27 21.398 1.806 0.656 0.506 0.923 0.692 CA 1.511 27 residues pruned to eliminate duplicates Z: 6 3.840 1.570 0.621 0.293 0.800 0.600 N 1.064 Z: 8 4.796 1.617 -0.040 0.692 1.000 0.857 CB 0.980 8 residues pruned to eliminate duplicates Z: 20 15.717 1.764 0.460 0.619 0.895 0.789 CA 1.398 20 residues pruned to eliminate duplicates Z: 43 29.440 1.964 0.791 0.526 0.881 0.548 CA 1.428 43 residues pruned to eliminate duplicates Z: 12 4.445 1.652 0.029 0.420 0.727 0.364 CB 1.179 Z: 12 12.587 1.846 0.998 0.742 1.000 0.818 CB 0.828 13 residues pruned to eliminate duplicates Z: 128 63.817 2.048 0.986 0.586 0.929 0.638 CB 1.380 128 residues pruned to eliminate duplicates Z: 24 36.329 2.131 0.985 0.932 1.000 0.957 CA 1.250 24 residues pruned to eliminate duplicates Z: 7 4.696 1.640 0.034 0.516 1.000 0.500 CB 1.113 Z: 16 18.574 1.866 0.934 0.826 0.867 0.533 CA 1.157 16 residues pruned to eliminate duplicates Z: 7 7.285 1.587 1.400 0.659 0.833 0.500 CB 0.809 Z: 6 8.362 1.707 0.593 0.814 1.000 1.000 CA 1.046 Z: 8 3.365 1.326 0.379 0.331 0.857 0.571 O 0.976 8 residues pruned to eliminate duplicates Z: 13 16.673 1.897 0.413 0.803 0.917 0.583 CA 1.503 13 residues pruned to eliminate duplicates Z: 41 28.379 1.987 0.787 0.508 0.900 0.700 CB 1.392 47 residues pruned to eliminate duplicates Z: 23 14.892 1.812 0.571 0.586 0.773 0.773 CA 1.329 23 residues pruned to eliminate duplicates Z: 16 17.068 1.840 0.974 0.615 0.933 0.733 CB 1.165 16 residues pruned to eliminate duplicates Z: 24 20.722 1.888 1.134 0.411 0.870 0.522 CA 1.353 24 residues pruned to eliminate duplicates Z: 55 37.046 2.036 0.725 0.546 0.963 0.593 CB 1.425 55 residues pruned to eliminate duplicates Z: 15 6.022 1.575 0.783 0.182 0.714 0.429 CB 1.176 15 residues pruned to eliminate duplicates Z: 88 52.550 2.048 0.936 0.600 0.931 0.517 CB 1.387 88 residues pruned to eliminate duplicates Z: 6 4.555 1.442 0.381 0.469 1.000 0.400 CA 1.056 Z: 19 3.968 1.507 0.098 0.381 0.611 0.444 CB 1.050 Using tripeptides from previous cycle as seeds 6 1.699 1.306 0.437 0.431 1.000 0.600 N 0.435 ? Z: 14 21.431 2.012 1.146 0.630 1.000 0.615 CA 1.218 14 residues pruned to eliminate duplicates Z: 20 30.575 2.084 1.084 0.674 0.947 0.842 CB 1.452 21 residues pruned to eliminate duplicates Z: 11 15.596 1.971 0.679 0.785 1.000 0.800 CA 1.160 11 residues pruned to eliminate duplicates Z: 19 35.287 2.070 1.414 0.728 0.944 0.833 CB 1.435 20 residues pruned to eliminate duplicates Z: 10 23.623 2.152 0.932 0.881 1.000 1.000 CA 1.372 10 residues pruned to eliminate duplicates Z: 11 18.873 2.022 0.996 0.759 0.900 0.800 CA 1.305 11 residues pruned to eliminate duplicates Z: 32 30.057 1.988 1.131 0.567 0.935 0.645 CB 1.277 32 residues pruned to eliminate duplicates Z: 12 15.794 1.920 0.633 0.827 0.909 0.727 CA 1.259 12 residues pruned to eliminate duplicates Z: 20 33.455 2.081 1.226 0.732 0.947 0.789 CB 1.420 20 residues pruned to eliminate duplicates Z: 12 8.632 1.759 0.883 0.493 0.818 0.455 CB 0.967 12 residues pruned to eliminate duplicates Z: 6 3.049 1.349 0.669 0.381 0.800 0.600 N 0.859 7 1.770 1.102 0.897 0.322 1.000 0.167 C 0.421 ? Z: 7 2.111 1.446 1.269 0.169 0.667 0.500 CB 0.589 Z: 8 7.098 1.551 0.620 0.669 0.857 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 13 4.485 1.701 0.554 0.334 0.667 0.417 CB 0.882 13 residues pruned to eliminate duplicates Z: 17 7.734 1.777 0.506 0.370 0.750 0.438 CB 1.106 17 residues pruned to eliminate duplicates Z: 10 4.792 1.551 0.362 0.371 0.778 0.333 CA 1.116 10 residues pruned to eliminate duplicates Z: 10 11.733 1.864 0.613 0.616 1.000 0.556 CB 1.165 10 residues pruned to eliminate duplicates Z: 10 9.408 1.814 0.656 0.610 0.889 0.556 CB 1.058 10 residues pruned to eliminate duplicates Z: 19 10.192 1.727 0.635 0.365 0.778 0.389 CB 1.264 19 residues pruned to eliminate duplicates Z: 10 10.752 1.853 0.642 0.705 0.889 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 16 9.853 1.769 0.782 0.416 0.867 0.467 CB 1.017 16 residues pruned to eliminate duplicates Z: 6 5.945 1.757 0.776 0.261 1.000 0.400 CA 1.120 6 residues pruned to eliminate duplicates Z: 8 4.555 1.693 0.713 0.164 0.857 0.286 CA 1.043 8 residues pruned to eliminate duplicates Z: 20 14.042 1.896 0.867 0.367 0.895 0.368 CB 1.174 21 residues pruned to eliminate duplicates Z: 6 4.747 1.761 0.262 0.445 1.000 0.400 CA 1.011 6 residues pruned to eliminate duplicates Z: 10 6.143 1.630 0.725 0.224 0.778 0.222 CA 1.293 10 residues pruned to eliminate duplicates Z: 22 12.540 1.709 0.743 0.378 0.857 0.381 CB 1.221 22 residues pruned to eliminate duplicates Z: 12 11.973 1.897 0.770 0.408 0.909 0.455 CB 1.303 12 residues pruned to eliminate duplicates Z: 15 8.190 1.813 0.761 0.231 0.857 0.143 CB 1.094 15 residues pruned to eliminate duplicates Z: 13 14.129 1.855 0.886 0.425 0.917 0.583 CB 1.375 13 residues pruned to eliminate duplicates Z: 13 16.593 1.964 0.724 0.498 0.917 0.667 CB 1.546 13 residues pruned to eliminate duplicates Z: 12 10.583 1.808 0.967 0.347 0.727 0.636 CA 1.457 12 residues pruned to eliminate duplicates Z: 15 13.384 1.864 0.876 0.388 0.857 0.643 CB 1.345 15 residues pruned to eliminate duplicates Z: 17 14.650 1.774 0.675 0.373 0.938 0.562 CB 1.506 17 residues pruned to eliminate duplicates Z: 35 29.954 2.035 0.844 0.541 0.882 0.529 CA 1.491 35 residues pruned to eliminate duplicates Z: 22 13.614 1.780 0.471 0.379 0.905 0.524 CA 1.426 22 residues pruned to eliminate duplicates Z: 126 56.630 2.084 0.743 0.533 0.920 0.656 CA 1.467 126 residues pruned to eliminate duplicates Z: 20 13.710 1.789 0.660 0.327 0.895 0.526 CA 1.430 20 residues pruned to eliminate duplicates Z: 59 35.567 2.059 0.753 0.459 0.914 0.603 CB 1.477 59 residues pruned to eliminate duplicates Z: 81 50.458 2.122 0.853 0.534 0.938 0.637 CA 1.481 81 residues pruned to eliminate duplicates Z: 41 31.325 2.037 0.749 0.502 0.925 0.550 CB 1.500 41 residues pruned to eliminate duplicates Z: 32 29.266 1.988 0.766 0.565 0.935 0.387 CA 1.502 32 residues pruned to eliminate duplicates Z: 37 31.300 2.034 0.846 0.504 0.917 0.639 CA 1.510 37 residues pruned to eliminate duplicates Z: 38 28.348 1.995 0.746 0.555 0.892 0.649 CA 1.422 38 residues pruned to eliminate duplicates Z: 121 60.856 2.104 0.843 0.552 0.925 0.650 CA 1.472 121 residues pruned to eliminate duplicates Z: 73 45.726 2.129 0.770 0.524 0.931 0.639 CB 1.501 73 residues pruned to eliminate duplicates Z: 54 31.941 2.058 0.794 0.444 0.868 0.566 CB 1.451 54 residues pruned to eliminate duplicates Z: 73 48.745 2.129 0.878 0.572 0.875 0.681 CB 1.531 73 residues pruned to eliminate duplicates Z: 67 44.596 2.095 0.847 0.546 0.955 0.621 CA 1.421 67 residues pruned to eliminate duplicates Z: 80 47.213 2.114 0.821 0.553 0.911 0.684 CB 1.438 80 residues pruned to eliminate duplicates Z: 40 37.232 2.103 0.888 0.521 0.974 0.641 CA 1.509 40 residues pruned to eliminate duplicates Z: 44 28.505 2.060 0.699 0.449 0.907 0.605 CB 1.443 44 residues pruned to eliminate duplicates Z: 56 32.338 2.008 0.816 0.419 0.909 0.655 CA 1.431 56 residues pruned to eliminate duplicates Z: 39 30.023 2.056 0.790 0.474 0.921 0.737 CB 1.476 39 residues pruned to eliminate duplicates Z: 40 30.760 2.022 0.827 0.489 0.949 0.692 CA 1.421 40 residues pruned to eliminate duplicates Z: 134 65.594 2.071 0.879 0.574 0.940 0.654 CB 1.448 134 residues pruned to eliminate duplicates Z: 140 64.829 2.044 0.833 0.574 0.942 0.691 CA 1.450 140 residues pruned to eliminate duplicates Z: 38 32.142 2.029 0.900 0.502 0.892 0.676 CA 1.533 38 residues pruned to eliminate duplicates Z: 64 41.225 2.118 0.787 0.576 0.905 0.730 CA 1.410 64 residues pruned to eliminate duplicates Z: 34 30.110 2.072 0.802 0.528 0.970 0.606 CA 1.408 34 residues pruned to eliminate duplicates Z: 60 31.979 2.002 0.761 0.419 0.898 0.610 CB 1.430 60 residues pruned to eliminate duplicates Z: 71 46.092 2.109 0.869 0.544 0.943 0.743 CA 1.420 71 residues pruned to eliminate duplicates Z: 53 32.237 2.062 0.780 0.449 0.904 0.558 CA 1.420 53 residues pruned to eliminate duplicates Z: 49 32.222 2.014 0.830 0.458 0.896 0.708 CB 1.471 49 residues pruned to eliminate duplicates Z: 50 28.497 1.998 0.707 0.452 0.898 0.612 CA 1.397 50 residues pruned to eliminate duplicates Z: 49 41.410 2.079 0.944 0.593 0.958 0.708 CB 1.411 49 residues pruned to eliminate duplicates Z: 15 14.591 1.739 1.034 0.434 0.857 0.714 CB 1.378 15 residues pruned to eliminate duplicates Z: 86 51.189 2.096 0.859 0.517 0.953 0.694 CA 1.471 86 residues pruned to eliminate duplicates Z: 71 51.733 2.144 0.901 0.567 0.957 0.686 CB 1.486 71 residues pruned to eliminate duplicates Z: 18 9.018 1.854 0.660 0.364 0.706 0.529 CA 1.165 18 residues pruned to eliminate duplicates Z: 85 49.299 2.065 0.920 0.527 0.929 0.679 CB 1.423 85 residues pruned to eliminate duplicates Z: 47 38.740 2.147 0.825 0.556 0.935 0.717 CB 1.476 47 residues pruned to eliminate duplicates Z: 70 48.055 2.145 0.895 0.565 0.913 0.739 CA 1.464 70 residues pruned to eliminate duplicates Z: 121 57.397 2.083 0.820 0.552 0.917 0.675 CA 1.433 121 residues pruned to eliminate duplicates Z: 67 40.542 2.045 0.853 0.562 0.833 0.667 CA 1.488 67 residues pruned to eliminate duplicates Z: 45 39.888 2.152 0.875 0.562 0.955 0.750 CA 1.470 45 residues pruned to eliminate duplicates Z: 82 49.123 2.115 0.771 0.547 0.951 0.716 CA 1.464 82 residues pruned to eliminate duplicates Z: 73 49.607 2.146 0.778 0.599 0.944 0.750 CB 1.477 73 residues pruned to eliminate duplicates Z: 70 47.847 2.128 0.869 0.557 0.928 0.783 CA 1.477 70 residues pruned to eliminate duplicates Z: 48 37.542 2.092 0.957 0.547 0.915 0.638 CB 1.397 48 residues pruned to eliminate duplicates Z: 37 33.319 2.142 0.869 0.569 0.944 0.750 CA 1.374 37 residues pruned to eliminate duplicates Z: 86 45.174 2.065 0.887 0.527 0.882 0.706 CB 1.387 86 residues pruned to eliminate duplicates Z: 75 50.793 2.122 0.854 0.585 0.932 0.770 CA 1.484 75 residues pruned to eliminate duplicates Z: 40 37.852 2.110 0.891 0.630 0.974 0.795 CB 1.379 40 residues pruned to eliminate duplicates Z: 75 45.541 2.070 0.892 0.601 0.892 0.635 CA 1.377 75 residues pruned to eliminate duplicates Z: 91 52.574 2.098 0.871 0.541 0.944 0.633 CA 1.437 91 residues pruned to eliminate duplicates Z: 86 49.236 2.080 0.874 0.525 0.918 0.612 CA 1.457 86 residues pruned to eliminate duplicates Z: 92 53.040 2.030 0.889 0.609 0.912 0.681 CA 1.433 92 residues pruned to eliminate duplicates Z: 71 49.856 2.132 0.913 0.573 0.929 0.657 CB 1.466 71 residues pruned to eliminate duplicates Z: 76 48.793 2.005 0.946 0.575 0.933 0.627 CB 1.438 76 residues pruned to eliminate duplicates Z: 73 49.943 2.103 0.985 0.581 0.917 0.639 CB 1.422 73 residues pruned to eliminate duplicates Z: 36 39.286 2.187 1.035 0.597 0.886 0.629 CB 1.536 36 residues pruned to eliminate duplicates Z: 35 32.094 2.115 1.026 0.590 0.853 0.559 CB 1.382 35 residues pruned to eliminate duplicates Z: 50 39.340 2.081 1.008 0.603 0.918 0.592 CB 1.327 50 residues pruned to eliminate duplicates Z: 71 48.001 2.121 0.895 0.576 0.914 0.671 CB 1.451 71 residues pruned to eliminate duplicates Z: 78 49.007 2.019 0.898 0.578 0.948 0.649 CB 1.427 78 residues pruned to eliminate duplicates Z: 33 37.146 2.168 1.023 0.646 0.906 0.719 CA 1.442 33 residues pruned to eliminate duplicates Z: 71 51.992 2.126 0.986 0.576 0.957 0.614 CB 1.429 71 residues pruned to eliminate duplicates Z: 68 46.181 1.981 0.969 0.570 0.940 0.627 CB 1.438 68 residues pruned to eliminate duplicates Z: 39 37.327 2.144 0.897 0.612 0.947 0.658 CB 1.414 39 residues pruned to eliminate duplicates Z: 91 51.029 2.044 0.903 0.512 0.933 0.600 CA 1.464 91 residues pruned to eliminate duplicates Z: 39 37.898 2.077 0.940 0.645 0.921 0.632 CB 1.447 39 residues pruned to eliminate duplicates Z: 103 57.026 2.063 0.866 0.560 0.951 0.657 CA 1.455 103 residues pruned to eliminate duplicates Z: 81 48.987 2.104 0.830 0.591 0.938 0.600 CB 1.391 81 residues pruned to eliminate duplicates Z: 40 37.399 2.159 0.971 0.594 0.949 0.590 CB 1.356 40 residues pruned to eliminate duplicates Z: 85 50.191 2.100 0.805 0.537 0.940 0.619 CA 1.481 85 residues pruned to eliminate duplicates Z: 41 38.957 2.141 0.950 0.598 0.925 0.675 CB 1.453 41 residues pruned to eliminate duplicates Z: 70 49.416 2.099 0.874 0.641 0.928 0.609 CB 1.429 70 residues pruned to eliminate duplicates Z: 103 48.451 2.027 0.807 0.539 0.912 0.657 CB 1.382 103 residues pruned to eliminate duplicates Z: 74 48.618 2.100 0.822 0.583 0.973 0.644 CB 1.412 74 residues pruned to eliminate duplicates Z: 72 35.450 1.958 0.753 0.549 0.887 0.634 CB 1.316 72 residues pruned to eliminate duplicates Z: 86 47.883 2.090 0.880 0.567 0.894 0.588 CB 1.386 86 residues pruned to eliminate duplicates Z: 42 37.109 2.132 0.988 0.577 0.927 0.683 CB 1.369 42 residues pruned to eliminate duplicates Z: 35 26.951 2.033 0.809 0.541 0.912 0.618 CA 1.323 35 residues pruned to eliminate duplicates Z: 44 28.949 2.000 0.727 0.522 0.884 0.512 CB 1.416 44 residues pruned to eliminate duplicates Z: 53 34.904 2.040 0.786 0.550 0.923 0.577 CB 1.371 53 residues pruned to eliminate duplicates Z: 21 20.746 1.987 0.905 0.605 0.900 0.450 CB 1.232 21 residues pruned to eliminate duplicates Z: 41 30.040 2.030 0.760 0.581 0.850 0.550 CA 1.446 41 residues pruned to eliminate duplicates Z: 21 20.019 2.047 0.503 0.587 0.900 0.700 CA 1.487 21 residues pruned to eliminate duplicates Z: 81 39.075 2.027 0.641 0.502 0.925 0.588 CA 1.416 81 residues pruned to eliminate duplicates Z: 52 40.167 2.042 0.945 0.578 0.941 0.647 CB 1.395 52 residues pruned to eliminate duplicates Z: 61 32.645 1.960 0.710 0.558 0.883 0.633 CB 1.346 61 residues pruned to eliminate duplicates Z: 31 28.384 2.038 0.732 0.612 0.933 0.733 CA 1.414 31 residues pruned to eliminate duplicates Z: 35 27.112 2.022 0.732 0.581 0.941 0.765 CA 1.305 35 residues pruned to eliminate duplicates Z: 59 34.710 1.962 0.722 0.571 0.931 0.690 CA 1.353 63 residues pruned to eliminate duplicates Z: 13 17.741 1.957 0.871 0.854 0.833 0.750 CA 1.240 13 residues pruned to eliminate duplicates Z: 37 26.936 2.036 0.861 0.595 0.889 0.722 CA 1.217 37 residues pruned to eliminate duplicates Z: 52 34.663 1.989 0.744 0.590 0.941 0.627 CA 1.364 52 residues pruned to eliminate duplicates Z: 35 27.217 2.040 0.756 0.642 0.941 0.735 CA 1.212 35 residues pruned to eliminate duplicates Z: 60 37.223 1.987 0.790 0.557 0.932 0.695 CA 1.384 60 residues pruned to eliminate duplicates Z: 39 31.767 2.046 0.706 0.624 0.947 0.737 CA 1.387 39 residues pruned to eliminate duplicates Z: 52 39.557 2.028 0.798 0.628 0.941 0.706 CB 1.431 48 residues pruned to eliminate duplicates Z: 6 5.257 1.449 1.101 0.290 0.800 0.400 C 1.223 6 residues pruned to eliminate duplicates Z: 64 34.173 1.920 0.830 0.567 0.873 0.635 CB 1.315 64 residues pruned to eliminate duplicates Z: 102 42.748 2.006 0.751 0.492 0.891 0.564 CB 1.369 59 residues pruned to eliminate duplicates Z: 15 18.617 2.011 0.408 0.924 1.000 0.857 CA 1.235 15 residues pruned to eliminate duplicates Z: 112 59.961 2.116 0.827 0.591 0.946 0.667 CB 1.426 112 residues pruned to eliminate duplicates Z: 41 35.286 2.030 0.886 0.562 0.950 0.625 CA 1.444 41 residues pruned to eliminate duplicates Z: 41 28.192 2.013 0.898 0.563 0.875 0.725 CB 1.255 41 residues pruned to eliminate duplicates Z: 39 27.592 1.987 0.766 0.620 0.842 0.684 CB 1.353 39 residues pruned to eliminate duplicates Z: 59 37.139 1.982 0.905 0.563 0.862 0.638 CB 1.410 59 residues pruned to eliminate duplicates Z: 64 37.178 1.928 0.864 0.554 0.889 0.619 CB 1.391 64 residues pruned to eliminate duplicates Z: 62 41.191 2.008 0.879 0.592 0.934 0.590 CB 1.369 62 residues pruned to eliminate duplicates Z: 52 35.581 2.016 0.680 0.612 0.941 0.686 CB 1.405 52 residues pruned to eliminate duplicates Z: 31 24.720 2.050 0.701 0.665 0.900 0.733 CA 1.234 31 residues pruned to eliminate duplicates Z: 23 23.110 1.998 0.754 0.606 1.000 0.636 CA 1.272 23 residues pruned to eliminate duplicates Z: 39 30.364 2.003 0.714 0.627 0.947 0.711 CA 1.344 39 residues pruned to eliminate duplicates Z: 73 42.299 2.083 0.712 0.555 0.931 0.611 CA 1.424 73 residues pruned to eliminate duplicates Z: 32 38.064 2.073 1.041 0.683 0.935 0.742 CB 1.459 32 residues pruned to eliminate duplicates Z: 33 34.200 2.120 0.830 0.665 0.938 0.750 CA 1.427 33 residues pruned to eliminate duplicates Z: 54 38.653 2.067 0.920 0.538 0.906 0.547 CA 1.423 54 residues pruned to eliminate duplicates Z: 69 35.866 1.982 0.843 0.473 0.926 0.603 CB 1.321 69 residues pruned to eliminate duplicates Z: 68 37.584 1.988 0.848 0.490 0.881 0.567 CB 1.434 68 residues pruned to eliminate duplicates Z: 88 48.712 2.061 0.784 0.569 0.920 0.598 CB 1.444 88 residues pruned to eliminate duplicates Z: 156 68.383 2.074 0.881 0.586 0.916 0.645 CB 1.416 156 residues pruned to eliminate duplicates Z: 53 40.581 2.079 0.912 0.552 0.904 0.635 CA 1.489 53 residues pruned to eliminate duplicates Z: 53 37.411 2.064 0.761 0.536 0.942 0.673 CB 1.462 53 residues pruned to eliminate duplicates Z: 50 30.315 2.030 0.751 0.455 0.939 0.551 CA 1.359 50 residues pruned to eliminate duplicates Z: 25 37.912 2.157 0.999 0.703 1.000 0.875 CA 1.493 25 residues pruned to eliminate duplicates Z: 54 34.968 2.031 0.788 0.527 0.906 0.642 CB 1.422 54 residues pruned to eliminate duplicates Z: 32 32.804 2.061 0.943 0.612 0.903 0.774 CA 1.465 32 residues pruned to eliminate duplicates Z: 29 31.455 2.071 0.862 0.616 0.964 0.750 CB 1.432 29 residues pruned to eliminate duplicates Z: 31 35.274 2.090 0.896 0.674 0.967 0.633 CA 1.432 31 residues pruned to eliminate duplicates Z: 29 38.879 2.108 1.141 0.694 0.964 0.929 CA 1.414 29 residues pruned to eliminate duplicates Z: 30 29.455 2.060 0.848 0.573 0.966 0.828 CB 1.386 30 residues pruned to eliminate duplicates Z: 40 37.422 2.094 0.963 0.550 0.949 0.615 CA 1.462 40 residues pruned to eliminate duplicates Z: 59 36.989 2.014 0.876 0.515 0.897 0.655 CA 1.413 59 residues pruned to eliminate duplicates Z: 45 29.188 1.991 0.870 0.491 0.886 0.614 CB 1.346 45 residues pruned to eliminate duplicates Z: 22 29.015 2.089 0.899 0.681 0.952 0.714 CB 1.419 22 residues pruned to eliminate duplicates Z: 52 40.520 2.072 0.896 0.537 0.961 0.569 CB 1.449 52 residues pruned to eliminate duplicates Z: 64 37.883 1.988 0.887 0.532 0.889 0.524 CB 1.387 64 residues pruned to eliminate duplicates Z: 46 34.885 2.058 0.872 0.545 0.911 0.578 CB 1.418 46 residues pruned to eliminate duplicates Z: 30 36.611 2.126 1.050 0.703 0.931 0.724 CB 1.393 30 residues pruned to eliminate duplicates Z: 65 38.811 2.016 0.835 0.504 0.922 0.609 CB 1.417 65 residues pruned to eliminate duplicates Z: 154 73.219 2.061 0.945 0.585 0.948 0.641 CB 1.436 154 residues pruned to eliminate duplicates Z: 56 39.233 2.037 0.891 0.517 0.927 0.491 CB 1.456 56 residues pruned to eliminate duplicates Z: 139 67.587 2.093 0.884 0.628 0.928 0.688 CA 1.395 139 residues pruned to eliminate duplicates Z: 36 19.385 1.945 0.695 0.361 0.829 0.400 CB 1.394 36 residues pruned to eliminate duplicates Z: 7 5.689 2.023 0.271 0.336 0.667 0.500 CA 1.621 7 residues pruned to eliminate duplicates Z: 46 31.720 2.045 0.760 0.514 0.911 0.622 CA 1.423 46 residues pruned to eliminate duplicates Z: 44 35.693 2.073 0.951 0.510 0.930 0.488 CA 1.432 44 residues pruned to eliminate duplicates Z: 156 65.881 2.084 0.853 0.536 0.903 0.645 CA 1.464 156 residues pruned to eliminate duplicates Z: 51 35.730 2.055 0.901 0.544 0.880 0.580 CA 1.408 51 residues pruned to eliminate duplicates Z: 63 40.186 2.024 0.961 0.518 0.935 0.613 CB 1.350 63 residues pruned to eliminate duplicates Z: 18 9.259 1.867 0.644 0.301 0.765 0.294 CB 1.194 18 residues pruned to eliminate duplicates Z: 21 17.511 1.920 0.803 0.421 0.850 0.500 CB 1.444 21 residues pruned to eliminate duplicates Z: 105 58.900 2.101 0.830 0.642 0.913 0.712 CA 1.440 105 residues pruned to eliminate duplicates Z: 16 20.203 2.044 1.080 0.476 0.933 0.667 CA 1.347 16 residues pruned to eliminate duplicates Z: 122 64.034 2.078 0.847 0.601 0.942 0.653 CB 1.461 122 residues pruned to eliminate duplicates Z: 18 19.261 2.011 1.121 0.435 0.882 0.588 CA 1.327 18 residues pruned to eliminate duplicates Z: 24 20.561 1.898 0.934 0.396 0.913 0.478 CB 1.428 24 residues pruned to eliminate duplicates Z: 37 23.205 1.963 0.784 0.400 0.889 0.528 CB 1.381 37 residues pruned to eliminate duplicates Z: 20 18.988 1.948 1.072 0.432 0.842 0.421 CA 1.375 20 residues pruned to eliminate duplicates Z: 147 69.341 2.086 0.867 0.593 0.932 0.671 CB 1.448 147 residues pruned to eliminate duplicates Z: 22 19.939 1.933 0.920 0.419 0.905 0.524 CA 1.410 22 residues pruned to eliminate duplicates Z: 21 17.076 1.993 0.980 0.400 0.750 0.450 CB 1.434 21 residues pruned to eliminate duplicates Z: 26 15.351 1.906 0.815 0.342 0.800 0.520 CB 1.318 26 residues pruned to eliminate duplicates Z: 144 62.888 2.048 0.829 0.577 0.909 0.664 CB 1.434 144 residues pruned to eliminate duplicates Z: 26 16.964 1.838 0.814 0.366 0.960 0.640 CB 1.224 26 residues pruned to eliminate duplicates Z: 25 16.696 1.904 0.932 0.381 0.833 0.458 CB 1.262 25 residues pruned to eliminate duplicates Z: 124 56.199 2.030 0.849 0.583 0.902 0.659 CA 1.382 124 residues pruned to eliminate duplicates Z: 16 8.135 1.710 0.489 0.373 0.800 0.333 CB 1.182 16 residues pruned to eliminate duplicates Z: 77 49.642 2.047 0.859 0.628 0.934 0.711 CA 1.419 77 residues pruned to eliminate duplicates Z: 121 62.300 2.067 0.881 0.590 0.950 0.708 CB 1.412 121 residues pruned to eliminate duplicates Z: 13 5.170 1.654 0.227 0.289 0.750 0.250 CB 1.243 13 residues pruned to eliminate duplicates Z: 22 14.826 1.830 0.645 0.417 0.905 0.571 CB 1.296 22 residues pruned to eliminate duplicates Z: 92 52.923 2.073 0.808 0.629 0.934 0.714 CA 1.404 92 residues pruned to eliminate duplicates Z: 29 19.763 1.899 0.900 0.380 0.857 0.536 CB 1.372 29 residues pruned to eliminate duplicates Z: 35 35.966 2.074 0.963 0.692 0.971 0.676 CA 1.309 35 residues pruned to eliminate duplicates Z: 35 34.752 2.081 0.833 0.765 0.941 0.853 CA 1.312 35 residues pruned to eliminate duplicates Z: 95 53.939 2.084 0.773 0.647 0.926 0.745 CA 1.418 95 residues pruned to eliminate duplicates Z: 104 54.221 2.048 0.820 0.609 0.922 0.660 CA 1.401 104 residues pruned to eliminate duplicates Z: 114 60.961 2.071 0.886 0.606 0.938 0.655 CA 1.416 114 residues pruned to eliminate duplicates Z: 123 60.938 2.055 0.962 0.586 0.910 0.631 CB 1.385 123 residues pruned to eliminate duplicates Z: 39 30.599 2.014 0.885 0.686 0.842 0.684 CA 1.309 39 residues pruned to eliminate duplicates Z: 52 39.200 1.949 0.940 0.630 0.922 0.667 CA 1.393 52 residues pruned to eliminate duplicates Z: 101 61.836 2.088 0.962 0.633 0.940 0.690 CB 1.418 101 residues pruned to eliminate duplicates Z: 110 60.737 2.037 0.960 0.615 0.963 0.670 CB 1.356 110 residues pruned to eliminate duplicates Z: 94 60.818 2.091 0.925 0.644 0.957 0.645 CA 1.431 94 residues pruned to eliminate duplicates Z: 100 55.971 2.077 0.953 0.621 0.919 0.687 CB 1.346 100 residues pruned to eliminate duplicates Z: 121 60.447 2.059 0.928 0.594 0.925 0.625 CB 1.374 121 residues pruned to eliminate duplicates Z: 77 52.900 2.085 0.996 0.649 0.895 0.645 CB 1.419 77 residues pruned to eliminate duplicates Z: 107 55.609 2.057 0.892 0.607 0.915 0.660 CB 1.370 107 residues pruned to eliminate duplicates Z: 92 64.021 2.095 0.965 0.671 0.978 0.604 CB 1.423 92 residues pruned to eliminate duplicates Z: 102 61.532 2.070 0.987 0.618 0.960 0.634 CB 1.386 102 residues pruned to eliminate duplicates Z: 93 61.216 2.107 0.997 0.634 0.946 0.598 CB 1.415 93 residues pruned to eliminate duplicates Z: 114 60.594 2.055 0.927 0.594 0.938 0.619 CB 1.403 114 residues pruned to eliminate duplicates Z: 86 61.922 2.103 0.992 0.698 0.941 0.565 CB 1.421 86 residues pruned to eliminate duplicates Z: 105 59.579 2.088 0.937 0.622 0.913 0.663 CB 1.409 105 residues pruned to eliminate duplicates Z: 54 46.359 2.045 1.206 0.627 0.925 0.434 CB 1.355 54 residues pruned to eliminate duplicates Z: 122 59.539 2.056 0.977 0.580 0.909 0.595 CB 1.357 122 residues pruned to eliminate duplicates Z: 84 57.609 2.076 0.959 0.658 0.952 0.566 CB 1.410 84 residues pruned to eliminate duplicates Z: 109 57.050 2.022 0.954 0.620 0.935 0.620 CB 1.327 109 residues pruned to eliminate duplicates Z: 103 59.815 2.061 0.940 0.612 0.971 0.588 CB 1.373 103 residues pruned to eliminate duplicates Z: 91 64.329 2.102 1.069 0.633 0.944 0.622 CB 1.457 91 residues pruned to eliminate duplicates Z: 94 58.950 2.075 1.008 0.607 0.935 0.559 CB 1.418 94 residues pruned to eliminate duplicates Z: 72 41.522 2.049 0.766 0.582 0.944 0.648 CB 1.334 72 residues pruned to eliminate duplicates Z: 98 52.274 2.082 0.825 0.636 0.897 0.670 CB 1.372 98 residues pruned to eliminate duplicates Z: 95 60.859 2.089 0.923 0.648 0.968 0.617 CB 1.406 95 residues pruned to eliminate duplicates Z: 99 60.133 2.075 0.916 0.636 0.949 0.633 CB 1.416 99 residues pruned to eliminate duplicates Z: 71 58.189 2.109 1.109 0.672 0.929 0.743 CA 1.436 71 residues pruned to eliminate duplicates Z: 59 42.762 2.096 0.896 0.613 0.914 0.741 CB 1.389 59 residues pruned to eliminate duplicates Z: 53 39.717 2.125 0.695 0.661 0.962 0.750 CB 1.370 53 residues pruned to eliminate duplicates Z: 72 49.036 2.076 0.923 0.590 0.958 0.704 CB 1.396 72 residues pruned to eliminate duplicates Z: 64 41.932 2.079 0.824 0.566 0.937 0.667 CB 1.396 64 residues pruned to eliminate duplicates Z: 107 52.879 2.056 0.857 0.598 0.915 0.651 CB 1.339 107 residues pruned to eliminate duplicates Z: 110 51.337 2.036 0.801 0.576 0.890 0.606 CB 1.400 110 residues pruned to eliminate duplicates Z: 64 45.141 2.103 0.852 0.602 0.968 0.698 CB 1.369 64 residues pruned to eliminate duplicates Z: 117 60.179 2.042 1.009 0.607 0.931 0.603 CB 1.321 117 residues pruned to eliminate duplicates Z: 95 56.334 2.085 0.897 0.642 0.926 0.681 CB 1.390 95 residues pruned to eliminate duplicates Z: 123 59.056 2.036 0.952 0.585 0.910 0.598 CB 1.362 123 residues pruned to eliminate duplicates Z: 120 56.212 2.026 0.968 0.573 0.916 0.630 CB 1.315 120 residues pruned to eliminate duplicates Z: 47 39.643 2.071 0.831 0.588 0.978 0.761 CB 1.449 47 residues pruned to eliminate duplicates Z: 107 63.317 2.058 1.014 0.630 0.953 0.632 CB 1.378 107 residues pruned to eliminate duplicates Z: 52 38.952 2.061 0.808 0.644 0.961 0.765 CB 1.332 52 residues pruned to eliminate duplicates Z: 106 66.220 2.101 1.023 0.632 0.952 0.638 CB 1.410 106 residues pruned to eliminate duplicates Z: 102 49.345 2.019 0.925 0.578 0.921 0.554 CB 1.273 102 residues pruned to eliminate duplicates Z: 72 55.398 2.084 1.044 0.655 0.944 0.549 CB 1.417 72 residues pruned to eliminate duplicates Z: 74 65.443 2.171 1.064 0.712 0.973 0.603 CA 1.450 74 residues pruned to eliminate duplicates Z: 91 57.569 2.099 1.005 0.632 0.911 0.678 CB 1.398 91 residues pruned to eliminate duplicates Z: 55 38.827 2.091 0.847 0.619 0.889 0.648 CB 1.375 55 residues pruned to eliminate duplicates Z: 101 53.987 2.019 0.886 0.592 0.950 0.580 CB 1.367 101 residues pruned to eliminate duplicates Z: 106 64.157 2.090 0.955 0.628 0.971 0.676 CB 1.399 106 residues pruned to eliminate duplicates Z: 62 45.595 2.101 0.938 0.611 0.934 0.672 CB 1.381 62 residues pruned to eliminate duplicates Z: 105 62.039 2.066 1.052 0.618 0.962 0.625 CB 1.335 105 residues pruned to eliminate duplicates Z: 57 44.846 2.092 1.025 0.619 0.946 0.643 CB 1.335 57 residues pruned to eliminate duplicates Z: 57 41.317 2.072 0.865 0.606 0.964 0.679 CB 1.339 57 residues pruned to eliminate duplicates Z: 58 45.426 2.121 0.908 0.631 0.965 0.667 CB 1.362 58 residues pruned to eliminate duplicates Z: 36 27.370 2.047 0.913 0.553 0.914 0.571 CB 1.227 36 residues pruned to eliminate duplicates Z: 71 44.597 2.039 0.913 0.596 0.929 0.700 CB 1.343 71 residues pruned to eliminate duplicates Z: 63 45.810 2.084 0.972 0.608 0.952 0.613 CB 1.343 63 residues pruned to eliminate duplicates Z: 37 31.609 2.056 0.900 0.617 0.944 0.611 CB 1.278 37 residues pruned to eliminate duplicates Z: 69 42.819 2.041 0.867 0.569 0.956 0.574 CB 1.333 69 residues pruned to eliminate duplicates Z: 104 60.125 2.086 0.990 0.622 0.932 0.602 CB 1.364 104 residues pruned to eliminate duplicates Z: 71 48.375 2.058 0.916 0.600 0.971 0.729 CB 1.372 71 residues pruned to eliminate duplicates Z: 102 60.910 2.078 0.975 0.626 0.931 0.624 CB 1.409 102 residues pruned to eliminate duplicates Z: 61 45.223 2.077 0.915 0.593 0.950 0.650 CB 1.413 61 residues pruned to eliminate duplicates Z: 109 57.356 2.029 0.980 0.602 0.944 0.574 CB 1.320 109 residues pruned to eliminate duplicates Z: 32 21.223 1.916 0.787 0.522 0.935 0.581 CB 1.165 32 residues pruned to eliminate duplicates Z: 95 59.581 2.068 0.919 0.637 0.957 0.596 CB 1.422 95 residues pruned to eliminate duplicates Z: 83 62.048 2.110 1.038 0.681 0.963 0.610 CB 1.400 83 residues pruned to eliminate duplicates Z: 101 55.117 2.057 0.967 0.613 0.910 0.590 CB 1.345 101 residues pruned to eliminate duplicates Z: 101 61.339 2.069 1.056 0.624 0.930 0.580 CB 1.379 101 residues pruned to eliminate duplicates Z: 154 72.951 2.070 1.042 0.590 0.928 0.601 CB 1.379 154 residues pruned to eliminate duplicates Z: 91 46.836 1.982 0.910 0.597 0.889 0.589 CB 1.338 91 residues pruned to eliminate duplicates Z: 33 20.750 1.902 0.813 0.501 0.938 0.531 CB 1.133 33 residues pruned to eliminate duplicates Z: 69 47.068 2.072 0.977 0.573 0.956 0.750 CB 1.358 69 residues pruned to eliminate duplicates Z: 22 21.812 2.029 0.921 0.595 0.905 0.571 CB 1.233 22 residues pruned to eliminate duplicates Z: 40 19.600 1.780 0.867 0.466 0.897 0.513 CB 1.089 40 residues pruned to eliminate duplicates Z: 111 57.783 2.040 0.926 0.574 0.945 0.609 CB 1.382 111 residues pruned to eliminate duplicates Z: 106 58.222 2.024 1.051 0.597 0.933 0.533 CB 1.337 106 residues pruned to eliminate duplicates Z: 112 64.064 2.083 0.974 0.611 0.946 0.568 CB 1.407 112 residues pruned to eliminate duplicates Z: 121 64.251 2.061 1.033 0.597 0.933 0.567 CB 1.367 121 residues pruned to eliminate duplicates Z: 19 11.553 1.691 0.854 0.311 0.944 0.389 CB 1.133 19 residues pruned to eliminate duplicates Z: 121 63.144 2.061 1.017 0.589 0.925 0.567 CB 1.377 121 residues pruned to eliminate duplicates Z: 104 64.793 2.063 1.061 0.630 0.951 0.660 CB 1.396 104 residues pruned to eliminate duplicates Z: 16 9.179 1.773 0.689 0.304 0.933 0.333 CB 1.054 16 residues pruned to eliminate duplicates Z: 9 9.734 1.704 0.879 0.628 0.875 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 16 11.968 1.784 0.769 0.446 0.933 0.600 CB 1.110 16 residues pruned to eliminate duplicates Z: 16 13.565 1.768 0.852 0.442 0.933 0.667 CB 1.216 16 residues pruned to eliminate duplicates Z: 71 38.935 2.005 0.831 0.555 0.943 0.671 CB 1.274 71 residues pruned to eliminate duplicates Z: 31 21.806 1.911 0.812 0.574 0.933 0.667 CB 1.147 31 residues pruned to eliminate duplicates Z: 107 54.326 2.032 0.924 0.601 0.915 0.623 CB 1.339 107 residues pruned to eliminate duplicates Z: 106 57.155 2.046 0.927 0.630 0.924 0.638 CB 1.355 106 residues pruned to eliminate duplicates Z: 45 22.882 1.934 0.624 0.549 0.886 0.545 CB 1.181 45 residues pruned to eliminate duplicates Z: 62 40.217 2.022 0.913 0.591 0.984 0.672 CB 1.241 62 residues pruned to eliminate duplicates Z: 60 34.534 1.982 0.759 0.575 0.949 0.661 CB 1.264 60 residues pruned to eliminate duplicates Z: 19 7.979 1.473 0.612 0.462 0.778 0.556 CA 1.059 27 residues pruned to eliminate duplicates Z: 6 8.106 1.519 0.600 0.754 1.000 0.800 O 1.190 Z: 6 3.899 1.473 0.556 0.367 0.800 0.600 N 1.097 6 residues pruned to eliminate duplicates Z: 92 44.026 1.967 0.802 0.577 0.912 0.703 CB 1.326 92 residues pruned to eliminate duplicates Z: 25 17.110 1.804 0.643 0.498 0.833 0.542 CA 1.417 25 residues pruned to eliminate duplicates Z: 18 11.422 1.704 0.697 0.278 0.882 0.588 CA 1.396 18 residues pruned to eliminate duplicates Z: 121 64.733 2.020 0.961 0.617 0.958 0.625 CB 1.394 121 residues pruned to eliminate duplicates Z: 7 2.917 1.365 0.623 0.399 0.833 0.167 CA 0.717 7 residues pruned to eliminate duplicates Z: 115 59.627 2.023 0.973 0.595 0.939 0.614 CB 1.361 115 residues pruned to eliminate duplicates Z: 16 8.526 1.712 0.674 0.261 0.800 0.667 CB 1.262 16 residues pruned to eliminate duplicates Z: 22 8.981 1.639 0.346 0.418 0.857 0.524 CB 1.129 22 residues pruned to eliminate duplicates Z: 19 14.380 1.752 0.388 0.649 0.944 0.833 CA 1.285 19 residues pruned to eliminate duplicates Z: 29 15.760 1.733 0.690 0.359 0.893 0.464 CB 1.325 20 residues pruned to eliminate duplicates Z: 13 14.662 1.768 0.653 0.740 0.917 0.583 CA 1.273 13 residues pruned to eliminate duplicates Z: 105 44.773 1.983 0.789 0.536 0.904 0.644 CB 1.321 114 residues pruned to eliminate duplicates Z: 6 6.443 1.627 0.925 0.429 1.000 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 10 15.152 1.950 0.926 0.496 0.889 0.667 CA 1.519 10 residues pruned to eliminate duplicates Z: 12 12.605 1.853 1.025 0.405 0.818 0.545 CB 1.368 12 residues pruned to eliminate duplicates Z: 12 7.688 1.827 0.557 0.336 0.818 0.545 CB 1.191 12 residues pruned to eliminate duplicates Z: 125 60.621 2.020 0.901 0.593 0.935 0.532 CB 1.386 125 residues pruned to eliminate duplicates 385 residues left after pruning, divided into chains as follows: A: 21 B: 7 C: 20 D: 9 E: 328 CC for partial structure against native data = 44.18 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.284, Contrast = 0.451, Connect. = 0.664 for dens.mod. cycle 1 = 0.284, Contrast = 0.531, Connect. = 0.697 for dens.mod. cycle 2 = 0.284, Contrast = 0.638, Connect. = 0.733 for dens.mod. cycle 3 = 0.284, Contrast = 0.659, Connect. = 0.739 for dens.mod. cycle 4 = 0.284, Contrast = 0.673, Connect. = 0.742 for dens.mod. cycle 5 = 0.284, Contrast = 0.678, Connect. = 0.744 for dens.mod. cycle 6 = 0.284, Contrast = 0.681, Connect. = 0.746 for dens.mod. cycle 7 = 0.284, Contrast = 0.682, Connect. = 0.747 for dens.mod. cycle 8 = 0.284, Contrast = 0.683, Connect. = 0.747 for dens.mod. cycle 9 = 0.284, Contrast = 0.682, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2468 peaks > 0.5 sigma used to seed fragment search Space for about 610 unique residues taking solvent into account 472 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 26.341 2.219 1.035 0.875 0.929 0.786 CB 1.221 B: 14 32.918 2.221 1.132 0.919 1.000 0.692 CB 1.358 15 residues pruned to eliminate duplicates C: 25 35.101 2.109 0.915 0.895 1.000 0.750 CA 1.272 D: 21 33.249 2.159 1.159 0.839 0.950 0.550 CA 1.254 20 residues pruned to eliminate duplicates E: 11 19.779 2.014 0.877 0.842 1.000 0.700 CA 1.233 F: 16 21.832 2.066 1.034 0.871 1.000 0.667 CB 0.978 16 residues pruned to eliminate duplicates G: 97 44.960 1.994 0.761 0.537 0.917 0.646 CB 1.375 H: 11 15.689 2.034 0.463 0.853 0.900 0.800 CA 1.369 I: 14 19.007 2.021 0.561 0.856 1.000 0.692 CA 1.233 J: 20 29.881 2.041 1.187 0.685 0.947 0.684 CB 1.368 11 residues pruned to eliminate duplicates K: 25 32.615 2.122 0.869 0.889 1.000 0.750 CA 1.208 25 residues pruned to eliminate duplicates L: 19 35.821 2.116 1.045 0.920 1.000 0.722 CB 1.374 M: 10 19.954 2.153 1.020 0.893 0.889 0.778 CA 1.236 10 residues pruned to eliminate duplicates N: 19 21.688 2.064 1.032 0.795 0.833 0.278 CB 1.130 19 residues pruned to eliminate duplicates O: 20 34.835 2.122 1.055 0.903 0.895 0.579 CA 1.459 20 residues pruned to eliminate duplicates P: 20 37.850 2.039 1.252 0.909 1.000 0.526 CB 1.342 19 residues pruned to eliminate duplicates Q: 12 26.172 2.180 0.918 0.871 1.000 0.727 CA 1.376 12 residues pruned to eliminate duplicates R: 15 24.773 2.125 0.870 0.896 1.000 0.857 CB 1.193 15 residues pruned to eliminate duplicates S: 26 42.622 2.082 1.221 0.906 0.960 0.480 CA 1.367 26 residues pruned to eliminate duplicates T: 14 20.573 1.974 0.590 0.879 0.923 0.769 CB 1.428 14 residues pruned to eliminate duplicates U: 20 42.022 2.206 1.298 0.908 1.000 0.632 CA 1.350 20 residues pruned to eliminate duplicates V: 11 27.452 2.028 1.292 0.815 1.000 0.800 CA 1.419 11 residues pruned to eliminate duplicates W: 15 23.566 2.171 0.955 0.894 0.929 0.500 CB 1.146 15 residues pruned to eliminate duplicates X: 11 19.336 2.076 0.651 0.913 1.000 0.800 CA 1.263 11 residues pruned to eliminate duplicates Y: 21 31.688 2.058 1.090 0.902 0.950 0.750 CB 1.237 20 residues pruned to eliminate duplicates Z: 25 31.081 2.106 0.822 0.890 0.958 0.833 CA 1.241 25 residues pruned to eliminate duplicates Z: 21 38.250 2.149 1.128 0.878 1.000 0.500 CA 1.357 21 residues pruned to eliminate duplicates Z: 27 32.867 2.012 0.981 0.869 0.885 0.538 CB 1.335 27 residues pruned to eliminate duplicates Z: 9 11.342 1.991 0.089 0.634 1.000 0.375 CB 1.631 Z: 7 9.103 1.512 0.876 0.833 1.000 0.500 CA 0.983 Z: 12 13.408 2.072 0.522 0.857 1.000 0.727 CB 0.945 Z: 24 34.172 2.129 0.904 0.905 1.000 0.826 CA 1.251 24 residues pruned to eliminate duplicates Z: 20 32.136 2.167 0.854 0.927 0.947 0.895 CA 1.358 20 residues pruned to eliminate duplicates Z: 9 20.039 2.123 0.753 0.889 1.000 0.875 CA 1.371 12 residues pruned to eliminate duplicates Z: 26 38.078 2.097 1.089 0.859 1.000 0.800 CA 1.280 26 residues pruned to eliminate duplicates Z: 15 22.840 1.930 0.901 0.882 1.000 0.571 CB 1.204 15 residues pruned to eliminate duplicates Z: 18 10.271 1.884 0.436 0.430 0.765 0.471 CA 1.295 6 residues pruned to eliminate duplicates Z: 11 21.387 2.031 1.050 0.838 0.900 0.600 CA 1.349 11 residues pruned to eliminate duplicates Z: 18 22.329 1.951 0.831 0.786 0.941 0.647 CA 1.253 18 residues pruned to eliminate duplicates Z: 10 21.736 2.162 0.849 0.916 1.000 0.667 CA 1.280 11 residues pruned to eliminate duplicates Z: 32 33.189 2.012 0.899 0.622 0.968 0.613 CA 1.437 32 residues pruned to eliminate duplicates Z: 10 26.184 2.197 1.070 0.928 1.000 0.889 CA 1.344 10 residues pruned to eliminate duplicates Z: 12 20.850 2.027 0.941 0.818 0.909 0.545 CA 1.333 12 residues pruned to eliminate duplicates Z: 20 28.962 2.160 0.593 0.914 1.000 0.947 CA 1.365 20 residues pruned to eliminate duplicates Z: 9 28.051 2.258 1.262 0.908 1.000 0.750 CA 1.379 9 residues pruned to eliminate duplicates Z: 14 18.200 1.819 0.709 0.872 1.000 0.923 CA 1.184 14 residues pruned to eliminate duplicates Z: 12 27.461 2.218 0.804 0.926 1.000 0.909 CA 1.451 13 residues pruned to eliminate duplicates Z: 14 22.101 2.140 0.562 0.835 0.923 0.846 CA 1.488 15 residues pruned to eliminate duplicates Z: 12 21.219 1.938 0.877 0.845 1.000 0.636 CB 1.308 12 residues pruned to eliminate duplicates Z: 10 19.280 2.054 0.676 0.869 1.000 0.889 CA 1.363 10 residues pruned to eliminate duplicates Z: 21 31.600 2.088 0.865 0.854 0.950 0.550 CA 1.410 21 residues pruned to eliminate duplicates Z: 16 24.606 2.076 0.804 0.898 1.000 0.867 CA 1.214 15 residues pruned to eliminate duplicates Z: 13 17.611 1.800 0.649 0.901 1.000 0.917 CA 1.222 Z: 14 15.611 1.816 0.713 0.880 1.000 0.769 CA 1.008 14 residues pruned to eliminate duplicates Z: 19 37.029 2.119 1.157 0.934 1.000 0.500 CB 1.331 19 residues pruned to eliminate duplicates Z: 23 27.874 2.151 0.754 0.619 0.909 0.636 CA 1.550 20 residues pruned to eliminate duplicates Z: 53 33.584 2.018 0.723 0.577 0.904 0.615 CA 1.376 50 residues pruned to eliminate duplicates Z: 12 21.848 2.120 1.046 0.798 0.818 0.636 CB 1.430 12 residues pruned to eliminate duplicates Z: 13 22.470 2.131 0.717 0.901 0.917 0.917 CA 1.380 13 residues pruned to eliminate duplicates Z: 65 31.663 1.978 0.656 0.498 0.922 0.594 CB 1.313 63 residues pruned to eliminate duplicates Z: 19 36.085 2.108 1.254 0.925 0.944 0.722 CB 1.331 21 residues pruned to eliminate duplicates Z: 14 18.370 1.842 0.755 0.886 1.000 0.692 CA 1.137 14 residues pruned to eliminate duplicates Z: 12 26.414 2.165 0.846 0.929 1.000 0.818 CB 1.395 12 residues pruned to eliminate duplicates Z: 10 19.426 2.061 0.913 0.794 0.889 0.778 CA 1.428 10 residues pruned to eliminate duplicates Z: 15 29.874 2.179 1.079 0.905 1.000 0.857 CB 1.254 15 residues pruned to eliminate duplicates Z: 20 35.243 2.134 1.114 0.888 0.947 0.684 CB 1.362 20 residues pruned to eliminate duplicates Z: 16 22.287 2.054 0.769 0.909 1.000 0.867 CA 1.124 16 residues pruned to eliminate duplicates Z: 74 50.486 2.119 0.944 0.573 0.932 0.644 CB 1.435 52 residues pruned to eliminate duplicates Z: 65 44.567 1.992 1.115 0.569 0.906 0.594 CA 1.365 55 residues pruned to eliminate duplicates Z: 14 23.709 1.839 0.838 0.933 1.000 0.923 CB 1.358 14 residues pruned to eliminate duplicates Z: 34 28.643 2.051 0.604 0.585 0.970 0.727 CA 1.441 34 residues pruned to eliminate duplicates Z: 20 24.408 2.089 0.437 0.937 1.000 0.947 CA 1.298 20 residues pruned to eliminate duplicates Z: 10 18.937 2.169 0.942 0.906 0.889 0.667 CA 1.200 10 residues pruned to eliminate duplicates Z: 13 15.217 1.789 0.678 0.869 0.917 0.917 CA 1.166 13 residues pruned to eliminate duplicates Z: 19 26.768 2.066 0.789 0.739 0.944 0.778 CA 1.458 19 residues pruned to eliminate duplicates Z: 13 14.672 1.902 0.393 0.833 1.000 0.833 CA 1.198 13 residues pruned to eliminate duplicates Z: 51 39.819 2.052 0.994 0.566 0.940 0.580 CB 1.374 51 residues pruned to eliminate duplicates Z: 56 37.123 2.029 0.772 0.613 0.945 0.709 CB 1.323 56 residues pruned to eliminate duplicates Z: 20 34.889 2.194 1.195 0.893 0.947 0.526 CA 1.259 20 residues pruned to eliminate duplicates Z: 23 30.858 2.144 0.773 0.932 1.000 0.818 CA 1.209 23 residues pruned to eliminate duplicates Z: 15 23.586 1.964 0.791 0.917 1.000 0.429 CB 1.265 15 residues pruned to eliminate duplicates Z: 99 50.620 2.018 0.817 0.586 0.908 0.622 CB 1.414 98 residues pruned to eliminate duplicates Z: 10 20.650 2.097 0.905 0.904 1.000 0.889 CA 1.227 10 residues pruned to eliminate duplicates Z: 7 6.297 1.497 0.886 0.687 0.667 0.333 C 1.151 7 residues pruned to eliminate duplicates Z: 37 37.969 2.123 0.952 0.631 0.917 0.556 CB 1.472 37 residues pruned to eliminate duplicates Z: 47 32.479 2.001 0.768 0.519 0.957 0.696 CB 1.389 47 residues pruned to eliminate duplicates Z: 105 55.939 2.059 0.889 0.613 0.942 0.587 CB 1.345 102 residues pruned to eliminate duplicates Z: 26 22.196 2.064 0.581 0.887 0.960 0.880 CA 1.022 26 residues pruned to eliminate duplicates Z: 14 17.211 1.807 0.814 0.856 1.000 0.846 CA 1.074 14 residues pruned to eliminate duplicates Z: 12 21.240 1.975 1.051 0.873 1.000 0.818 CA 1.152 12 residues pruned to eliminate duplicates Z: 11 32.173 2.228 1.138 0.913 1.000 0.800 CA 1.512 11 residues pruned to eliminate duplicates Z: 16 27.455 1.992 1.078 0.890 0.933 0.667 CB 1.321 16 residues pruned to eliminate duplicates Z: 12 17.097 1.829 0.551 0.870 1.000 0.727 CA 1.327 12 residues pruned to eliminate duplicates Z: 12 12.486 1.757 0.870 0.432 0.909 0.727 CB 1.351 14 residues pruned to eliminate duplicates Z: 14 25.162 2.078 0.692 0.912 1.000 0.769 CA 1.406 14 residues pruned to eliminate duplicates Z: 16 20.869 1.848 0.784 0.816 1.000 0.533 CA 1.242 16 residues pruned to eliminate duplicates Z: 13 20.022 1.923 0.828 0.858 1.000 0.750 CA 1.211 13 residues pruned to eliminate duplicates Z: 25 20.440 1.921 1.010 0.531 0.875 0.583 CB 1.198 12 residues pruned to eliminate duplicates Z: 10 22.361 2.074 0.894 0.877 1.000 0.889 CA 1.378 10 residues pruned to eliminate duplicates Z: 6 9.699 1.799 0.651 0.621 1.000 0.800 CB 1.303 Z: 15 20.675 2.026 0.712 0.899 1.000 0.857 CA 1.138 15 residues pruned to eliminate duplicates Z: 22 18.115 1.884 0.680 0.531 0.857 0.571 CA 1.413 22 residues pruned to eliminate duplicates Z: 16 24.548 1.908 1.033 0.890 1.000 0.733 CA 1.176 16 residues pruned to eliminate duplicates Z: 23 22.583 2.073 0.560 0.924 0.955 0.955 CA 1.095 23 residues pruned to eliminate duplicates Z: 16 7.133 1.680 0.574 0.381 0.800 0.533 CB 0.988 Z: 13 19.654 2.133 0.444 0.930 1.000 0.833 CA 1.288 13 residues pruned to eliminate duplicates Z: 19 23.117 2.050 0.716 0.835 0.889 0.778 CB 1.305 19 residues pruned to eliminate duplicates Z: 13 14.097 1.797 0.850 0.537 0.917 0.667 CB 1.288 Z: 15 15.024 1.887 0.573 0.851 1.000 0.857 CA 1.002 15 residues pruned to eliminate duplicates Z: 17 11.300 1.760 0.569 0.424 0.938 0.562 CB 1.181 17 residues pruned to eliminate duplicates Z: 15 15.691 1.955 0.762 0.448 0.929 0.500 CA 1.384 15 residues pruned to eliminate duplicates Z: 18 40.714 2.178 1.126 0.942 1.000 0.647 CB 1.479 18 residues pruned to eliminate duplicates Z: 44 27.450 2.042 0.588 0.475 0.930 0.535 CB 1.423 44 residues pruned to eliminate duplicates Z: 12 17.653 1.812 0.704 0.885 1.000 0.636 CA 1.244 12 residues pruned to eliminate duplicates Z: 21 32.808 2.075 0.984 0.848 0.950 0.500 CB 1.391 21 residues pruned to eliminate duplicates Z: 44 32.800 2.029 0.891 0.534 0.884 0.512 CB 1.426 44 residues pruned to eliminate duplicates Z: 15 15.424 1.766 0.723 0.762 0.929 0.786 CA 1.156 15 residues pruned to eliminate duplicates Z: 66 41.874 2.078 0.788 0.556 0.923 0.692 CA 1.434 66 residues pruned to eliminate duplicates Z: 72 43.199 2.021 0.831 0.541 0.901 0.648 CA 1.477 72 residues pruned to eliminate duplicates Z: 8 7.754 1.940 -0.053 0.847 1.000 0.857 CB 1.185 8 residues pruned to eliminate duplicates Z: 20 12.168 1.763 0.603 0.527 0.842 0.737 CB 1.142 20 residues pruned to eliminate duplicates Z: 20 22.817 1.909 0.897 0.871 0.947 0.737 CA 1.113 20 residues pruned to eliminate duplicates Z: 84 52.851 2.100 0.852 0.562 0.952 0.639 CB 1.476 84 residues pruned to eliminate duplicates Z: 11 19.493 1.867 0.591 0.884 1.000 0.800 CA 1.499 11 residues pruned to eliminate duplicates Z: 16 23.663 1.957 1.047 0.901 1.000 0.933 CA 1.089 16 residues pruned to eliminate duplicates Z: 25 39.781 2.069 1.076 0.866 1.000 0.500 CA 1.383 25 residues pruned to eliminate duplicates Z: 32 29.218 1.989 0.909 0.566 0.968 0.710 CB 1.340 33 residues pruned to eliminate duplicates Z: 11 18.930 1.932 0.546 0.903 1.000 0.700 CA 1.429 11 residues pruned to eliminate duplicates Z: 9 8.821 1.791 0.581 0.570 0.875 0.750 CB 1.177 Z: 20 33.463 2.115 1.044 0.881 0.895 0.789 CA 1.437 20 residues pruned to eliminate duplicates Z: 52 39.173 2.074 0.829 0.558 0.941 0.667 CB 1.451 52 residues pruned to eliminate duplicates Z: 15 19.254 2.079 0.465 0.847 1.000 0.786 CA 1.254 15 residues pruned to eliminate duplicates Z: 18 13.940 1.894 0.309 0.811 0.882 0.706 CA 1.180 18 residues pruned to eliminate duplicates Z: 7 17.696 1.880 0.915 0.802 1.000 0.833 O 1.541 Z: 114 60.553 2.036 0.988 0.618 0.929 0.611 CB 1.355 109 residues pruned to eliminate duplicates Z: 16 25.480 2.113 0.759 0.897 1.000 0.933 CA 1.267 16 residues pruned to eliminate duplicates Z: 12 19.313 2.028 0.884 0.862 0.909 0.182 CB 1.231 12 residues pruned to eliminate duplicates Z: 13 16.015 1.768 0.579 0.871 1.000 0.833 CA 1.208 13 residues pruned to eliminate duplicates Z: 20 34.703 2.088 1.100 0.922 0.947 0.684 CA 1.348 20 residues pruned to eliminate duplicates Z: 22 22.931 2.075 0.658 0.424 1.000 0.762 CA 1.574 22 residues pruned to eliminate duplicates Z: 100 56.910 2.065 0.908 0.637 0.919 0.687 CB 1.389 100 residues pruned to eliminate duplicates Z: 66 47.001 2.035 0.995 0.629 0.969 0.769 CB 1.312 66 residues pruned to eliminate duplicates Z: 10 15.857 2.075 0.676 0.885 1.000 0.889 CA 1.098 10 residues pruned to eliminate duplicates Z: 13 17.491 1.720 0.741 0.835 1.000 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 96 60.289 2.057 1.114 0.611 0.937 0.642 CB 1.367 96 residues pruned to eliminate duplicates Z: 8 8.496 1.732 0.575 0.524 1.000 0.571 CB 1.150 8 residues pruned to eliminate duplicates Z: 17 26.469 2.008 0.912 0.865 1.000 0.562 CB 1.263 17 residues pruned to eliminate duplicates Z: 46 19.194 1.811 0.618 0.490 0.800 0.422 CB 1.232 46 residues pruned to eliminate duplicates Z: 14 18.474 2.013 0.652 0.850 1.000 0.769 CA 1.141 14 residues pruned to eliminate duplicates Z: 16 28.743 2.044 1.074 0.932 1.000 0.867 CA 1.223 16 residues pruned to eliminate duplicates Z: 8 8.301 1.735 0.505 0.614 1.000 0.571 CA 1.079 Z: 17 26.726 1.948 1.185 0.918 0.938 0.562 CA 1.181 17 residues pruned to eliminate duplicates Z: 14 11.011 1.822 0.450 0.460 0.923 0.692 CA 1.304 14 residues pruned to eliminate duplicates Z: 43 24.240 1.995 0.708 0.502 0.905 0.667 CB 1.211 43 residues pruned to eliminate duplicates Z: 10 5.151 1.630 0.766 0.487 0.667 0.667 CB 0.907 8 residues pruned to eliminate duplicates Z: 11 23.400 1.990 0.798 0.929 1.000 0.700 CA 1.447 11 residues pruned to eliminate duplicates Z: 9 8.265 1.679 0.716 0.687 0.875 0.625 CA 0.976 Z: 26 20.443 1.890 0.934 0.440 0.920 0.400 CA 1.293 26 residues pruned to eliminate duplicates Z: 40 42.375 2.089 1.174 0.597 0.923 0.615 CB 1.475 40 residues pruned to eliminate duplicates Z: 32 13.877 1.698 0.564 0.408 0.806 0.581 CB 1.281 17 residues pruned to eliminate duplicates Z: 26 30.623 2.035 0.806 0.888 1.000 0.760 CA 1.201 26 residues pruned to eliminate duplicates Z: 12 8.961 1.721 0.564 0.462 0.818 0.727 CB 1.276 12 residues pruned to eliminate duplicates Z: 14 17.341 1.797 0.770 0.861 1.000 0.923 CA 1.111 14 residues pruned to eliminate duplicates Z: 33 27.445 1.954 0.942 0.548 0.938 0.531 CB 1.302 33 residues pruned to eliminate duplicates Z: 7 8.258 1.754 0.428 0.655 0.833 0.667 N 1.399 7 residues pruned to eliminate duplicates Z: 12 14.571 1.804 0.461 0.887 1.000 0.818 CA 1.202 12 residues pruned to eliminate duplicates Z: 14 17.834 1.762 0.780 0.848 1.000 0.769 CA 1.170 14 residues pruned to eliminate duplicates Z: 17 22.394 2.048 0.556 0.930 1.000 1.000 CA 1.229 17 residues pruned to eliminate duplicates Z: 20 39.136 2.118 1.294 0.885 1.000 0.684 CA 1.334 20 residues pruned to eliminate duplicates Z: 20 9.629 1.872 0.632 0.309 0.737 0.474 CB 1.212 Z: 6 2.242 1.572 0.253 0.292 0.800 0.800 CB 0.804 6 residues pruned to eliminate duplicates Z: 42 27.150 1.997 0.666 0.558 0.902 0.634 CB 1.335 62 residues pruned to eliminate duplicates Z: 28 21.389 1.835 0.605 0.471 0.963 0.741 CA 1.495 30 residues pruned to eliminate duplicates Z: 14 11.621 1.770 0.463 0.527 1.000 0.692 CB 1.212 14 residues pruned to eliminate duplicates 8 1.678 1.591 0.183 0.330 0.571 0.429 CB 0.711 ? Z: 11 10.767 2.088 0.375 0.858 0.900 0.700 CB 0.970 11 residues pruned to eliminate duplicates Z: 44 28.907 1.999 0.821 0.547 0.884 0.558 CA 1.309 44 residues pruned to eliminate duplicates Z: 31 19.812 1.969 0.366 0.637 0.967 0.700 CA 1.224 31 residues pruned to eliminate duplicates Z: 99 52.308 2.044 0.835 0.603 0.929 0.653 CB 1.375 99 residues pruned to eliminate duplicates Z: 9 7.514 1.708 0.826 0.592 0.875 0.625 CB 0.892 Z: 84 57.396 2.097 0.950 0.685 0.928 0.675 CB 1.402 84 residues pruned to eliminate duplicates Z: 9 8.805 1.872 0.710 0.404 1.000 0.625 CA 1.076 9 residues pruned to eliminate duplicates Z: 12 4.807 1.693 0.245 0.439 0.818 0.455 CB 0.895 12 residues pruned to eliminate duplicates Z: 59 32.716 1.998 0.720 0.557 0.897 0.603 CA 1.320 59 residues pruned to eliminate duplicates Z: 6 4.808 1.791 -0.082 0.607 1.000 0.800 CB 1.182 6 residues pruned to eliminate duplicates Z: 7 9.392 1.888 0.339 0.472 1.000 0.833 CA 1.561 7 residues pruned to eliminate duplicates Z: 15 15.306 1.685 0.749 0.782 0.929 0.786 CA 1.166 15 residues pruned to eliminate duplicates Z: 31 22.788 1.891 0.706 0.596 0.967 0.600 CB 1.218 31 residues pruned to eliminate duplicates Z: 15 15.090 1.702 0.735 0.817 1.000 0.571 CA 1.037 15 residues pruned to eliminate duplicates Z: 11 7.679 1.528 0.787 0.355 0.800 0.600 O 1.301 Z: 10 7.976 1.684 0.214 0.490 0.889 0.667 N 1.478 Z: 10 7.630 1.720 0.039 0.656 0.889 0.778 CB 1.385 Z: 12 6.146 1.561 0.658 0.219 0.818 0.364 CB 1.217 11 residues pruned to eliminate duplicates Z: 12 7.070 1.870 0.632 0.188 0.818 0.455 CB 1.240 12 residues pruned to eliminate duplicates Z: 29 24.522 1.967 0.685 0.665 0.929 0.786 CB 1.293 29 residues pruned to eliminate duplicates Z: 17 24.193 1.928 0.792 0.884 1.000 0.750 CA 1.264 17 residues pruned to eliminate duplicates Z: 13 16.809 1.823 0.507 0.919 1.000 0.750 CA 1.244 13 residues pruned to eliminate duplicates Z: 7 7.452 1.760 0.394 0.750 1.000 0.667 CA 0.992 7 residues pruned to eliminate duplicates Z: 23 23.089 1.918 0.960 0.648 0.955 0.727 CB 1.195 23 residues pruned to eliminate duplicates Z: 7 4.438 1.432 0.680 0.348 0.833 0.667 CA 1.066 Z: 112 56.906 2.058 0.855 0.568 0.937 0.613 CB 1.414 112 residues pruned to eliminate duplicates Z: 15 13.179 1.902 0.702 0.847 0.929 0.786 CA 0.870 15 residues pruned to eliminate duplicates Z: 20 33.692 2.125 1.017 0.900 1.000 0.579 CB 1.288 20 residues pruned to eliminate duplicates Z: 11 19.983 1.970 0.885 0.867 1.000 0.700 CA 1.244 12 residues pruned to eliminate duplicates Z: 8 5.859 1.651 0.643 0.352 0.857 0.286 CB 1.117 Z: 53 25.734 2.013 0.657 0.390 0.865 0.519 CB 1.390 53 residues pruned to eliminate duplicates Z: 9 16.631 1.815 1.286 0.788 0.875 0.875 CB 1.258 8 residues pruned to eliminate duplicates Z: 19 9.126 1.701 0.458 0.356 0.833 0.556 CB 1.215 Z: 14 26.400 2.081 0.834 0.929 1.000 0.769 CA 1.342 14 residues pruned to eliminate duplicates Z: 6 7.362 2.026 -0.030 0.888 1.000 1.000 CA 1.207 6 residues pruned to eliminate duplicates Z: 16 19.894 1.966 1.140 0.448 0.933 0.533 CA 1.379 16 residues pruned to eliminate duplicates Z: 7 2.996 1.653 0.363 0.680 0.833 0.667 CB 0.552 Z: 13 20.056 2.134 0.927 0.841 0.917 0.750 CA 1.145 13 residues pruned to eliminate duplicates Z: 11 19.071 2.142 0.756 0.908 1.000 0.800 CB 1.139 11 residues pruned to eliminate duplicates Z: 13 22.963 2.164 0.810 0.876 0.917 0.750 CA 1.342 13 residues pruned to eliminate duplicates Z: 10 6.338 1.611 0.389 0.329 0.889 0.444 CB 1.281 7 residues pruned to eliminate duplicates Z: 9 14.124 1.891 0.793 0.741 0.875 0.875 CB 1.356 10 residues pruned to eliminate duplicates Z: 69 47.562 2.063 0.942 0.604 0.985 0.632 CB 1.323 69 residues pruned to eliminate duplicates Z: 9 3.862 1.714 -0.297 0.653 1.000 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 7 3.119 1.661 0.255 0.391 0.833 0.500 CB 0.823 Z: 7 6.894 1.759 0.173 0.674 1.000 0.833 CB 1.162 6 1.077 1.698 0.246 0.263 0.800 0.400 CB 0.373 ? Z: 17 11.202 1.603 0.555 0.611 1.000 0.625 CB 1.011 Z: 16 25.798 2.086 0.810 0.883 1.000 0.800 CA 1.276 16 residues pruned to eliminate duplicates Z: 15 10.054 1.660 0.789 0.444 0.786 0.643 CA 1.219 12 residues pruned to eliminate duplicates Z: 6 4.699 1.764 -0.285 0.816 1.000 0.800 C 1.265 Z: 27 22.625 1.843 0.876 0.537 0.846 0.654 CB 1.463 3 residues pruned to eliminate duplicates Z: 11 16.421 1.914 0.421 0.858 1.000 0.700 CA 1.406 11 residues pruned to eliminate duplicates Z: 10 7.256 1.785 0.052 0.807 0.889 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 5.318 1.347 0.641 0.684 1.000 0.800 CA 0.908 Z: 13 15.335 1.764 0.701 0.840 0.917 0.750 CA 1.201 13 residues pruned to eliminate duplicates Z: 6 5.276 1.675 0.494 0.633 0.800 0.400 CA 1.040 6 residues pruned to eliminate duplicates Z: 9 7.783 1.445 1.145 0.333 1.000 0.500 O 1.066 Z: 6 4.371 1.558 0.269 0.826 0.800 0.600 N 0.932 6 residues pruned to eliminate duplicates Z: 61 42.923 2.070 0.956 0.621 0.933 0.683 CB 1.308 61 residues pruned to eliminate duplicates Z: 10 5.123 1.746 -0.085 0.608 0.778 0.444 CB 1.240 Z: 13 15.794 1.761 0.682 0.902 1.000 0.833 CA 1.098 13 residues pruned to eliminate duplicates Z: 11 18.093 2.085 0.936 0.879 0.800 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 15 32.967 2.207 1.305 0.901 0.929 0.714 CB 1.332 15 residues pruned to eliminate duplicates Z: 9 3.073 1.572 0.061 0.405 0.750 0.250 CB 0.959 Z: 13 21.538 1.974 0.753 0.911 1.000 0.667 CA 1.274 13 residues pruned to eliminate duplicates Z: 12 15.482 2.145 0.275 0.930 1.000 0.818 CA 1.194 12 residues pruned to eliminate duplicates Z: 29 16.908 1.746 0.509 0.452 0.893 0.607 CB 1.426 29 residues pruned to eliminate duplicates Z: 10 18.284 1.952 0.858 0.719 1.000 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 14 17.036 1.991 0.412 0.895 1.000 0.846 CA 1.205 14 residues pruned to eliminate duplicates Z: 24 18.714 1.959 0.757 0.559 0.870 0.609 CB 1.232 24 residues pruned to eliminate duplicates Z: 25 25.947 2.079 0.562 0.883 1.000 0.750 CA 1.179 25 residues pruned to eliminate duplicates Z: 14 24.822 2.090 0.821 0.929 1.000 0.769 CB 1.266 14 residues pruned to eliminate duplicates Z: 42 32.300 2.011 0.843 0.552 0.902 0.610 CB 1.434 42 residues pruned to eliminate duplicates Z: 6 3.145 1.477 0.320 0.662 0.800 0.400 CB 0.776 Z: 16 22.507 1.931 0.837 0.870 1.000 0.867 CA 1.195 16 residues pruned to eliminate duplicates Z: 17 24.726 1.937 0.916 0.860 1.000 0.688 CA 1.225 17 residues pruned to eliminate duplicates Z: 7 2.814 1.442 0.002 0.571 0.833 0.500 CB 0.891 7 residues pruned to eliminate duplicates Z: 12 7.330 1.661 0.305 0.550 0.727 0.545 CA 1.335 Z: 38 23.706 1.977 0.620 0.572 0.892 0.703 CB 1.274 45 residues pruned to eliminate duplicates Z: 7 5.482 1.659 0.044 0.721 0.833 0.833 CB 1.270 Z: 8 6.001 1.563 0.463 0.462 0.857 0.571 CA 1.203 8 residues pruned to eliminate duplicates Z: 49 38.695 2.063 0.846 0.607 0.958 0.750 CB 1.382 49 residues pruned to eliminate duplicates 7 1.419 1.370 -0.075 0.366 1.000 0.667 CB 0.528 ? Z: 34 25.511 1.956 0.702 0.609 0.909 0.606 CB 1.323 34 residues pruned to eliminate duplicates Z: 12 12.420 1.779 0.761 0.435 0.909 0.545 CB 1.406 13 residues pruned to eliminate duplicates Z: 48 35.566 2.060 0.932 0.549 0.894 0.745 CA 1.391 48 residues pruned to eliminate duplicates Z: 19 15.570 1.931 0.552 0.429 0.944 0.611 CB 1.395 23 residues pruned to eliminate duplicates Z: 12 14.267 2.060 0.398 0.874 1.000 0.909 CB 1.088 12 residues pruned to eliminate duplicates Z: 11 9.503 1.809 0.606 0.490 0.800 0.600 CA 1.306 11 residues pruned to eliminate duplicates Z: 9 3.593 1.566 -0.034 0.470 0.875 0.750 CB 0.988 8 residues pruned to eliminate duplicates Z: 31 19.815 1.778 0.692 0.477 0.933 0.667 CB 1.318 31 residues pruned to eliminate duplicates Z: 8 3.903 1.479 0.356 0.338 0.857 0.429 CB 1.024 Z: 18 14.368 1.909 0.595 0.619 0.882 0.647 CB 1.159 18 residues pruned to eliminate duplicates Z: 7 6.649 1.619 0.886 0.649 1.000 0.667 CB 0.774 Z: 6 7.290 1.510 1.268 0.563 0.800 0.600 N 1.119 Z: 6 3.190 1.584 -0.031 0.413 0.800 0.400 CA 1.273 Z: 43 25.944 1.983 0.500 0.528 0.929 0.595 CB 1.409 51 residues pruned to eliminate duplicates Z: 17 7.964 1.723 0.307 0.518 0.812 0.625 CB 1.069 9 residues pruned to eliminate duplicates Z: 14 18.239 1.968 0.811 0.658 0.846 0.769 CB 1.449 14 residues pruned to eliminate duplicates Z: 15 8.536 1.937 0.463 0.447 0.786 0.643 CB 1.081 15 residues pruned to eliminate duplicates Z: 12 7.087 1.564 0.350 0.497 0.818 0.455 C 1.241 11 residues pruned to eliminate duplicates Z: 19 19.512 2.005 0.531 0.831 0.944 0.889 CA 1.192 19 residues pruned to eliminate duplicates Z: 23 14.537 1.758 0.785 0.484 0.909 0.682 CB 1.104 23 residues pruned to eliminate duplicates Z: 6 2.815 1.783 0.237 0.351 0.800 0.400 CB 0.839 Z: 12 4.034 1.362 0.533 0.274 0.727 0.455 CB 1.034 Z: 17 14.028 1.816 0.535 0.492 0.938 0.625 CB 1.353 17 residues pruned to eliminate duplicates Z: 68 48.240 2.006 0.913 0.594 0.955 0.537 CB 1.469 103 residues pruned to eliminate duplicates Z: 103 47.568 2.025 0.708 0.576 0.902 0.637 CA 1.403 103 residues pruned to eliminate duplicates Z: 100 62.648 2.055 1.090 0.605 0.949 0.616 CB 1.398 100 residues pruned to eliminate duplicates Z: 22 17.905 1.953 0.630 0.644 0.905 0.762 CA 1.186 22 residues pruned to eliminate duplicates Z: 12 6.012 1.695 0.423 0.358 0.727 0.273 CB 1.204 Z: 8 6.307 1.611 0.790 0.449 0.857 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 47 17.866 1.793 0.564 0.440 0.826 0.543 CB 1.210 47 residues pruned to eliminate duplicates Z: 7 6.298 1.688 0.284 0.612 1.000 0.500 CA 1.067 7 residues pruned to eliminate duplicates Z: 35 24.257 1.904 0.774 0.533 0.912 0.588 CB 1.307 35 residues pruned to eliminate duplicates Z: 10 5.346 1.551 0.507 0.546 0.889 0.667 CB 0.820 Z: 62 29.099 1.920 0.749 0.542 0.869 0.590 CB 1.226 62 residues pruned to eliminate duplicates 6 1.990 1.259 0.594 0.338 0.800 0.000 C 0.661 ? Z: 9 7.912 1.638 0.587 0.729 0.875 0.375 CA 1.001 9 residues pruned to eliminate duplicates Z: 11 12.826 2.042 0.282 0.881 1.000 0.900 CB 1.122 11 residues pruned to eliminate duplicates Z: 10 11.778 1.982 0.717 0.624 0.889 0.667 CA 1.154 10 residues pruned to eliminate duplicates 6 1.640 1.362 0.410 0.673 1.000 0.600 CB 0.325 ? Z: 7 3.607 1.455 0.333 0.246 1.000 0.500 CA 1.017 6 residues pruned to eliminate duplicates Z: 38 24.840 1.935 0.700 0.580 0.919 0.649 CB 1.251 46 residues pruned to eliminate duplicates Z: 13 18.530 1.693 0.669 0.905 1.000 0.500 CB 1.347 13 residues pruned to eliminate duplicates Z: 7 4.189 1.636 0.324 0.693 0.833 0.667 CB 0.794 7 residues pruned to eliminate duplicates Z: 6 4.065 1.448 0.475 0.431 0.800 0.600 CA 1.143 Z: 16 7.968 1.677 0.469 0.398 0.733 0.467 CB 1.268 16 residues pruned to eliminate duplicates Z: 11 15.984 1.917 1.201 0.737 1.000 0.700 CB 0.969 11 residues pruned to eliminate duplicates Z: 7 2.218 1.270 -0.063 0.347 0.833 0.333 CA 1.078 7 residues pruned to eliminate duplicates Z: 6 2.704 1.258 0.526 0.459 0.600 0.400 CA 1.094 Z: 15 12.922 1.996 0.830 0.190 0.857 0.357 CB 1.600 Z: 9 5.708 1.626 0.446 0.496 0.750 0.500 CB 1.149 15 residues pruned to eliminate duplicates Z: 24 14.660 1.708 0.562 0.518 0.826 0.522 CB 1.362 24 residues pruned to eliminate duplicates Z: 15 5.108 1.656 0.206 0.341 0.714 0.429 CB 1.138 15 residues pruned to eliminate duplicates Z: 8 4.669 1.487 0.716 0.540 0.857 0.571 CB 0.775 8 residues pruned to eliminate duplicates Z: 12 18.741 1.838 0.664 0.906 1.000 0.818 CA 1.314 12 residues pruned to eliminate duplicates Z: 21 13.089 1.883 0.663 0.424 0.850 0.650 CB 1.190 37 residues pruned to eliminate duplicates Z: 26 17.793 1.876 0.616 0.552 0.880 0.440 CB 1.267 26 residues pruned to eliminate duplicates Z: 21 15.944 1.921 0.418 0.647 0.950 0.750 CB 1.202 21 residues pruned to eliminate duplicates 6 1.297 1.300 0.075 0.426 0.600 0.400 N 0.747 ? Z: 6 4.971 1.521 0.375 0.328 1.000 0.800 CA 1.283 Z: 7 5.000 1.565 0.531 0.403 0.833 0.333 CA 1.132 7 residues pruned to eliminate duplicates Z: 47 31.320 2.017 0.674 0.509 0.957 0.696 CB 1.418 47 residues pruned to eliminate duplicates Z: 68 38.587 1.971 1.027 0.551 0.851 0.478 CB 1.320 68 residues pruned to eliminate duplicates Z: 7 2.406 1.476 0.109 0.472 0.833 0.333 N 0.741 Z: 25 29.235 2.059 0.621 0.890 1.000 0.917 CA 1.286 25 residues pruned to eliminate duplicates Z: 7 4.020 1.138 0.703 0.684 1.000 0.667 C 0.715 Z: 25 24.260 2.038 0.581 0.945 0.958 0.833 CA 1.110 25 residues pruned to eliminate duplicates Z: 9 9.182 1.766 0.362 0.703 0.875 0.500 CA 1.283 9 residues pruned to eliminate duplicates Z: 49 35.343 2.039 0.707 0.620 0.917 0.708 CB 1.428 64 residues pruned to eliminate duplicates Z: 6 3.418 1.121 0.533 0.801 1.000 0.800 CB 0.684 6 residues pruned to eliminate duplicates 6 1.569 1.222 0.518 0.284 0.800 0.600 CB 0.603 ? Z: 6 5.212 1.658 0.853 0.290 1.000 0.600 CB 0.960 Z: 12 13.470 2.033 0.571 0.830 1.000 0.818 CB 0.956 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.484 1.838 0.522 0.184 0.800 0.400 CA 1.310 Z: 6 2.932 1.714 0.707 0.320 0.600 0.600 CA 0.911 5 residues pruned to eliminate duplicates Z: 7 6.342 1.567 0.768 0.397 1.000 0.667 N 1.043 7 residues pruned to eliminate duplicates Z: 7 3.678 1.163 1.050 0.359 1.000 0.667 CB 0.733 Z: 10 3.917 1.231 0.423 0.450 0.889 0.444 CB 0.883 Z: 6 2.284 1.455 0.726 0.395 1.000 0.400 CA 0.455 6 residues pruned to eliminate duplicates Z: 56 39.675 2.041 0.872 0.571 0.927 0.673 CA 1.410 80 residues pruned to eliminate duplicates Z: 8 7.912 1.790 0.710 0.522 0.714 0.429 CB 1.338 Z: 6 2.329 1.193 0.501 0.365 0.800 0.600 O 0.841 5 residues pruned to eliminate duplicates Z: 7 7.694 1.692 0.368 0.553 1.000 0.833 CB 1.289 7 residues pruned to eliminate duplicates Z: 15 8.704 1.715 0.584 0.369 0.786 0.429 CB 1.254 16 residues pruned to eliminate duplicates Z: 9 6.013 1.516 1.073 0.339 0.750 0.125 CA 1.076 9 residues pruned to eliminate duplicates Z: 18 9.167 1.859 0.505 0.323 0.882 0.647 CB 1.094 18 residues pruned to eliminate duplicates Z: 18 11.136 1.846 0.675 0.402 0.824 0.471 CB 1.176 17 residues pruned to eliminate duplicates Z: 9 10.062 1.581 0.743 0.727 1.000 0.500 CA 1.052 9 residues pruned to eliminate duplicates Z: 28 10.494 1.843 0.528 0.315 0.778 0.444 CB 1.131 28 residues pruned to eliminate duplicates Z: 17 9.406 1.872 0.560 0.360 0.812 0.562 CB 1.152 17 residues pruned to eliminate duplicates Z: 13 6.765 1.874 0.546 0.345 0.750 0.667 CB 1.063 13 residues pruned to eliminate duplicates Z: 27 13.467 1.835 0.638 0.416 0.885 0.500 CB 1.084 37 residues pruned to eliminate duplicates Z: 27 14.133 1.871 0.659 0.423 0.808 0.538 CB 1.197 28 residues pruned to eliminate duplicates Z: 6 4.125 1.552 0.345 0.252 1.000 0.600 CB 1.175 Z: 6 3.619 1.420 0.417 0.365 0.800 0.200 CA 1.162 4 residues pruned to eliminate duplicates Z: 10 7.212 1.388 0.623 0.463 1.000 0.333 CA 1.108 8 residues pruned to eliminate duplicates Z: 6 5.185 1.869 0.998 0.413 0.800 0.800 CA 0.850 Z: 6 4.550 1.470 0.985 0.307 1.000 0.800 CA 0.864 5 residues pruned to eliminate duplicates Z: 7 3.391 1.517 1.044 0.178 0.667 0.000 N 0.988 7 residues pruned to eliminate duplicates Z: 82 44.608 2.113 0.834 0.549 0.852 0.593 CB 1.431 82 residues pruned to eliminate duplicates Z: 45 29.740 2.054 0.652 0.477 0.932 0.500 CB 1.451 45 residues pruned to eliminate duplicates Z: 35 30.901 2.105 0.792 0.509 0.912 0.559 CA 1.527 42 residues pruned to eliminate duplicates Z: 132 64.343 2.080 0.894 0.556 0.931 0.641 CB 1.450 140 residues pruned to eliminate duplicates Z: 42 28.773 2.038 0.781 0.489 0.854 0.659 CA 1.466 52 residues pruned to eliminate duplicates Z: 32 22.094 1.921 0.673 0.482 0.806 0.516 CB 1.560 32 residues pruned to eliminate duplicates Z: 44 33.088 2.071 0.902 0.475 0.930 0.581 CB 1.413 44 residues pruned to eliminate duplicates Z: 71 51.064 2.135 0.917 0.555 0.957 0.629 CA 1.476 84 residues pruned to eliminate duplicates Z: 30 27.166 2.122 0.629 0.571 0.931 0.621 CA 1.463 30 residues pruned to eliminate duplicates Z: 26 29.806 2.139 0.682 0.626 1.000 0.760 CA 1.472 26 residues pruned to eliminate duplicates Z: 28 24.244 2.028 0.689 0.532 0.889 0.593 CA 1.485 28 residues pruned to eliminate duplicates Z: 30 21.796 2.034 0.634 0.488 0.897 0.655 CB 1.374 30 residues pruned to eliminate duplicates Z: 36 25.789 2.004 0.687 0.497 0.914 0.686 CA 1.415 36 residues pruned to eliminate duplicates Z: 34 35.340 2.101 0.929 0.566 0.970 0.727 CA 1.469 40 residues pruned to eliminate duplicates Z: 81 47.230 2.077 0.892 0.504 0.925 0.625 CA 1.447 81 residues pruned to eliminate duplicates Z: 27 22.046 2.064 0.640 0.562 0.808 0.731 CB 1.489 27 residues pruned to eliminate duplicates Z: 139 56.403 2.028 0.741 0.537 0.928 0.652 CB 1.413 120 residues pruned to eliminate duplicates Z: 13 21.430 2.069 0.629 0.806 1.000 0.833 CA 1.406 13 residues pruned to eliminate duplicates Z: 22 23.995 2.124 0.587 0.605 0.952 0.810 CA 1.475 22 residues pruned to eliminate duplicates Z: 43 22.672 2.008 0.604 0.431 0.857 0.595 CB 1.362 43 residues pruned to eliminate duplicates Z: 72 35.714 1.990 0.719 0.502 0.901 0.606 CB 1.371 72 residues pruned to eliminate duplicates Z: 53 35.293 2.061 0.833 0.496 0.923 0.673 CB 1.409 53 residues pruned to eliminate duplicates Z: 74 49.444 2.120 0.839 0.581 0.945 0.726 CA 1.453 74 residues pruned to eliminate duplicates Z: 46 31.578 2.061 0.750 0.473 0.911 0.733 CA 1.473 46 residues pruned to eliminate duplicates Z: 124 55.224 2.093 0.798 0.532 0.911 0.659 CA 1.409 124 residues pruned to eliminate duplicates Z: 57 30.465 2.031 0.762 0.390 0.911 0.679 CB 1.403 57 residues pruned to eliminate duplicates Z: 27 10.216 1.802 0.761 0.242 0.731 0.500 CB 1.164 27 residues pruned to eliminate duplicates Z: 27 29.109 2.043 0.782 0.621 0.962 0.769 CB 1.454 27 residues pruned to eliminate duplicates Z: 82 50.185 2.088 0.896 0.540 0.926 0.716 CA 1.463 82 residues pruned to eliminate duplicates Z: 71 43.614 2.120 0.838 0.534 0.900 0.686 CB 1.437 71 residues pruned to eliminate duplicates Z: 71 50.693 2.138 0.926 0.568 0.943 0.643 CB 1.461 71 residues pruned to eliminate duplicates Z: 39 26.551 1.973 0.771 0.491 0.895 0.658 CB 1.390 39 residues pruned to eliminate duplicates Z: 72 44.796 2.131 0.789 0.535 0.930 0.704 CA 1.449 72 residues pruned to eliminate duplicates Z: 89 48.175 2.062 0.809 0.542 0.955 0.705 CA 1.384 89 residues pruned to eliminate duplicates Z: 92 48.167 2.079 0.784 0.570 0.901 0.648 CB 1.412 92 residues pruned to eliminate duplicates Z: 42 35.068 2.104 0.967 0.568 0.878 0.659 CA 1.411 42 residues pruned to eliminate duplicates Z: 75 52.051 2.131 0.920 0.581 0.932 0.743 CA 1.468 75 residues pruned to eliminate duplicates Z: 78 48.663 2.091 0.862 0.521 0.948 0.701 CB 1.471 78 residues pruned to eliminate duplicates Z: 101 52.140 2.058 0.857 0.553 0.900 0.700 CA 1.440 101 residues pruned to eliminate duplicates Z: 112 53.951 2.092 0.706 0.577 0.928 0.667 CA 1.435 112 residues pruned to eliminate duplicates Z: 95 52.165 2.096 0.846 0.569 0.926 0.638 CA 1.406 95 residues pruned to eliminate duplicates Z: 79 48.319 2.018 0.905 0.559 0.936 0.615 CB 1.436 79 residues pruned to eliminate duplicates Z: 40 37.069 2.066 0.970 0.615 0.923 0.744 CA 1.417 40 residues pruned to eliminate duplicates Z: 39 32.459 2.052 0.832 0.594 0.921 0.816 CB 1.390 39 residues pruned to eliminate duplicates Z: 109 49.775 2.059 0.807 0.527 0.907 0.676 CB 1.381 109 residues pruned to eliminate duplicates Z: 91 51.445 2.098 0.828 0.567 0.911 0.656 CA 1.454 91 residues pruned to eliminate duplicates Z: 109 54.061 2.088 0.782 0.565 0.926 0.685 CB 1.419 109 residues pruned to eliminate duplicates Z: 40 32.745 2.040 1.045 0.554 0.846 0.590 CB 1.410 40 residues pruned to eliminate duplicates Z: 111 60.619 2.047 0.940 0.561 0.936 0.564 CB 1.465 121 residues pruned to eliminate duplicates Z: 43 31.273 2.081 0.833 0.561 0.905 0.595 CB 1.317 43 residues pruned to eliminate duplicates Z: 36 38.504 2.159 1.051 0.581 0.914 0.657 CA 1.487 36 residues pruned to eliminate duplicates Z: 34 38.642 2.154 1.091 0.689 0.879 0.606 CB 1.430 34 residues pruned to eliminate duplicates Z: 45 37.778 2.023 0.983 0.570 0.909 0.614 CB 1.460 45 residues pruned to eliminate duplicates Z: 40 38.913 2.066 1.064 0.599 0.974 0.667 CB 1.365 40 residues pruned to eliminate duplicates Z: 160 74.291 2.088 0.889 0.592 0.950 0.673 CB 1.441 160 residues pruned to eliminate duplicates Z: 38 38.919 2.127 1.091 0.574 0.919 0.622 CA 1.457 38 residues pruned to eliminate duplicates Z: 49 36.039 2.065 0.817 0.586 0.896 0.646 CB 1.424 49 residues pruned to eliminate duplicates Z: 110 58.066 2.049 0.890 0.582 0.936 0.661 CB 1.419 110 residues pruned to eliminate duplicates Z: 73 44.760 2.086 0.891 0.568 0.917 0.611 CB 1.366 73 residues pruned to eliminate duplicates Z: 47 39.150 2.087 0.976 0.570 0.935 0.609 CB 1.400 47 residues pruned to eliminate duplicates Z: 109 54.811 2.058 0.850 0.552 0.935 0.620 CB 1.408 109 residues pruned to eliminate duplicates Z: 127 60.811 2.064 0.781 0.608 0.929 0.706 CB 1.433 127 residues pruned to eliminate duplicates Z: 54 38.947 2.052 0.983 0.565 0.887 0.585 CB 1.392 54 residues pruned to eliminate duplicates Z: 96 55.660 2.062 0.886 0.546 0.937 0.589 CB 1.498 96 residues pruned to eliminate duplicates Z: 35 39.771 2.167 1.075 0.684 0.912 0.529 CB 1.406 35 residues pruned to eliminate duplicates Z: 43 32.726 2.100 0.800 0.546 0.929 0.548 CB 1.376 43 residues pruned to eliminate duplicates Z: 61 44.419 2.090 0.890 0.594 0.933 0.533 CB 1.422 61 residues pruned to eliminate duplicates Z: 112 55.346 2.088 0.776 0.580 0.937 0.640 CA 1.400 112 residues pruned to eliminate duplicates Z: 83 48.041 2.095 0.811 0.525 0.915 0.585 CA 1.492 83 residues pruned to eliminate duplicates Z: 87 47.797 2.070 0.885 0.523 0.907 0.674 CB 1.424 87 residues pruned to eliminate duplicates Z: 80 46.758 2.104 0.828 0.555 0.911 0.608 CB 1.423 80 residues pruned to eliminate duplicates Z: 95 46.462 2.039 0.792 0.532 0.904 0.617 CB 1.406 95 residues pruned to eliminate duplicates Z: 97 55.164 2.084 0.863 0.562 0.948 0.656 CB 1.440 97 residues pruned to eliminate duplicates Z: 54 26.801 1.944 0.710 0.425 0.868 0.604 CA 1.380 54 residues pruned to eliminate duplicates Z: 56 36.448 2.065 0.983 0.511 0.873 0.509 CB 1.360 56 residues pruned to eliminate duplicates Z: 85 49.365 2.090 0.834 0.560 0.929 0.583 CB 1.427 85 residues pruned to eliminate duplicates Z: 91 50.767 2.093 0.816 0.567 0.922 0.589 CA 1.431 91 residues pruned to eliminate duplicates Z: 10 8.582 1.903 0.763 0.370 0.778 0.556 CA 1.259 10 residues pruned to eliminate duplicates Z: 112 53.358 2.052 0.831 0.539 0.937 0.550 CB 1.385 112 residues pruned to eliminate duplicates Z: 133 63.670 2.084 0.865 0.580 0.932 0.705 CB 1.417 133 residues pruned to eliminate duplicates Z: 38 23.026 2.013 0.647 0.587 0.838 0.622 CA 1.254 38 residues pruned to eliminate duplicates Z: 58 39.617 2.016 0.882 0.588 0.930 0.667 CA 1.368 58 residues pruned to eliminate duplicates Z: 41 30.081 2.039 0.775 0.542 0.900 0.675 CA 1.401 41 residues pruned to eliminate duplicates Z: 97 50.204 2.015 0.739 0.599 0.948 0.625 CB 1.404 97 residues pruned to eliminate duplicates Z: 30 17.435 1.969 0.674 0.482 0.828 0.586 CB 1.208 30 residues pruned to eliminate duplicates Z: 26 23.653 2.009 0.670 0.561 0.960 0.680 CA 1.385 26 residues pruned to eliminate duplicates Z: 20 21.296 2.022 0.630 0.638 0.947 0.684 CB 1.375 20 residues pruned to eliminate duplicates Z: 38 25.172 2.034 0.691 0.605 0.865 0.676 CA 1.259 38 residues pruned to eliminate duplicates Z: 59 35.942 1.952 0.812 0.593 0.914 0.638 CA 1.336 59 residues pruned to eliminate duplicates Z: 40 31.242 2.047 0.788 0.571 0.923 0.692 CA 1.382 40 residues pruned to eliminate duplicates Z: 60 38.948 2.002 0.862 0.590 0.915 0.678 CA 1.363 60 residues pruned to eliminate duplicates Z: 63 38.542 1.991 0.763 0.590 0.919 0.694 CA 1.391 63 residues pruned to eliminate duplicates Z: 35 28.042 2.004 0.746 0.653 0.971 0.765 CA 1.229 35 residues pruned to eliminate duplicates Z: 37 24.273 2.022 0.572 0.639 0.889 0.722 CA 1.258 37 residues pruned to eliminate duplicates Z: 61 42.796 1.986 0.909 0.620 0.967 0.717 CA 1.346 61 residues pruned to eliminate duplicates Z: 41 30.738 2.023 0.819 0.603 0.925 0.725 CA 1.295 41 residues pruned to eliminate duplicates Z: 132 66.548 2.096 0.892 0.556 0.939 0.679 CB 1.480 132 residues pruned to eliminate duplicates Z: 58 41.582 2.028 0.909 0.599 0.930 0.667 CA 1.392 58 residues pruned to eliminate duplicates Z: 54 35.477 2.019 0.771 0.595 0.943 0.660 CB 1.319 54 residues pruned to eliminate duplicates Z: 49 39.042 2.054 0.888 0.614 0.938 0.646 CB 1.391 49 residues pruned to eliminate duplicates Z: 36 30.308 1.990 0.855 0.645 0.914 0.686 CB 1.325 36 residues pruned to eliminate duplicates Z: 67 37.020 1.990 0.779 0.558 0.909 0.652 CB 1.338 74 residues pruned to eliminate duplicates Z: 57 35.717 2.026 0.708 0.572 0.911 0.625 CA 1.413 57 residues pruned to eliminate duplicates Z: 65 37.052 1.973 0.816 0.567 0.922 0.609 CB 1.314 65 residues pruned to eliminate duplicates Z: 60 29.930 1.987 0.787 0.486 0.847 0.610 CB 1.312 60 residues pruned to eliminate duplicates Z: 36 32.161 2.048 0.770 0.623 1.000 0.686 CA 1.335 36 residues pruned to eliminate duplicates Z: 49 42.364 2.089 0.930 0.620 0.958 0.688 CA 1.413 49 residues pruned to eliminate duplicates Z: 36 26.733 1.975 0.700 0.614 0.943 0.657 CA 1.282 36 residues pruned to eliminate duplicates Z: 84 42.257 2.002 0.779 0.550 0.928 0.590 CA 1.337 84 residues pruned to eliminate duplicates Z: 66 36.715 1.985 0.764 0.502 0.923 0.615 CB 1.407 66 residues pruned to eliminate duplicates Z: 65 36.217 2.004 0.721 0.515 0.906 0.562 CA 1.427 65 residues pruned to eliminate duplicates Z: 125 59.714 2.049 0.887 0.578 0.887 0.653 CA 1.451 125 residues pruned to eliminate duplicates Z: 27 31.936 2.087 0.891 0.649 1.000 0.654 CB 1.381 27 residues pruned to eliminate duplicates Z: 27 33.403 2.110 0.844 0.719 0.962 0.769 CA 1.436 27 residues pruned to eliminate duplicates Z: 146 61.104 2.049 0.813 0.577 0.910 0.634 CB 1.393 146 residues pruned to eliminate duplicates Z: 64 34.488 1.994 0.727 0.499 0.937 0.571 CB 1.348 64 residues pruned to eliminate duplicates Z: 37 33.978 2.007 0.954 0.598 0.972 0.639 CA 1.353 37 residues pruned to eliminate duplicates Z: 30 34.309 2.119 0.953 0.674 0.897 0.621 CA 1.462 30 residues pruned to eliminate duplicates Z: 66 38.502 1.982 0.782 0.516 0.938 0.585 CB 1.417 66 residues pruned to eliminate duplicates Z: 29 31.772 2.053 0.988 0.658 0.929 0.750 CA 1.368 29 residues pruned to eliminate duplicates Z: 29 30.952 2.079 0.797 0.694 0.929 0.643 CA 1.412 29 residues pruned to eliminate duplicates Z: 41 30.449 2.052 0.782 0.546 0.900 0.625 CA 1.400 41 residues pruned to eliminate duplicates Z: 42 34.707 2.073 0.879 0.577 0.927 0.659 CB 1.394 42 residues pruned to eliminate duplicates Z: 28 33.298 2.106 0.845 0.696 1.000 0.815 CB 1.379 28 residues pruned to eliminate duplicates Z: 27 33.143 2.108 0.891 0.713 0.962 0.808 CA 1.398 27 residues pruned to eliminate duplicates Z: 45 28.368 2.025 0.706 0.524 0.886 0.682 CB 1.365 45 residues pruned to eliminate duplicates Z: 40 28.150 2.034 0.705 0.512 0.923 0.538 CA 1.391 40 residues pruned to eliminate duplicates Z: 29 33.048 2.089 0.880 0.665 0.929 0.821 CB 1.470 29 residues pruned to eliminate duplicates Z: 64 39.486 2.001 0.880 0.512 0.921 0.571 CB 1.419 64 residues pruned to eliminate duplicates Z: 34 34.935 2.088 0.832 0.633 0.939 0.727 CA 1.494 34 residues pruned to eliminate duplicates Z: 59 36.973 2.028 0.781 0.484 0.966 0.621 CA 1.414 59 residues pruned to eliminate duplicates Z: 65 35.888 1.978 0.823 0.479 0.938 0.594 CB 1.355 65 residues pruned to eliminate duplicates Z: 35 33.229 2.050 0.905 0.593 0.941 0.735 CA 1.418 35 residues pruned to eliminate duplicates Z: 35 29.423 2.036 0.853 0.585 0.912 0.706 CA 1.352 35 residues pruned to eliminate duplicates Z: 35 33.055 2.093 0.857 0.584 0.941 0.706 CA 1.430 35 residues pruned to eliminate duplicates Z: 36 33.515 2.056 0.909 0.591 0.971 0.686 CB 1.362 36 residues pruned to eliminate duplicates Z: 62 39.047 2.035 0.836 0.511 0.934 0.639 CB 1.417 62 residues pruned to eliminate duplicates Z: 39 32.904 2.059 0.869 0.553 0.947 0.658 CA 1.391 39 residues pruned to eliminate duplicates Z: 42 30.179 2.013 0.819 0.513 0.927 0.634 CB 1.371 42 residues pruned to eliminate duplicates Z: 89 43.460 2.005 0.771 0.542 0.920 0.568 CB 1.360 89 residues pruned to eliminate duplicates Z: 145 64.074 2.053 0.822 0.575 0.924 0.667 CB 1.438 145 residues pruned to eliminate duplicates Z: 29 19.870 1.903 0.644 0.428 0.929 0.536 CA 1.393 29 residues pruned to eliminate duplicates Z: 55 38.440 2.034 0.861 0.525 0.944 0.593 CB 1.427 55 residues pruned to eliminate duplicates Z: 34 16.559 1.935 0.605 0.341 0.818 0.424 CB 1.349 34 residues pruned to eliminate duplicates Z: 18 22.038 2.019 0.987 0.433 1.000 0.529 CB 1.428 18 residues pruned to eliminate duplicates Z: 12 10.210 1.819 0.831 0.375 0.909 0.455 CB 1.162 12 residues pruned to eliminate duplicates Z: 30 23.882 1.910 0.851 0.448 0.897 0.517 CA 1.476 30 residues pruned to eliminate duplicates Z: 10 11.676 1.897 0.734 0.347 1.000 0.333 CB 1.396 10 residues pruned to eliminate duplicates Z: 121 57.212 2.057 0.727 0.596 0.942 0.658 CA 1.425 121 residues pruned to eliminate duplicates Z: 31 20.588 1.879 0.827 0.355 0.967 0.533 CB 1.325 31 residues pruned to eliminate duplicates Z: 15 21.696 2.041 1.063 0.506 1.000 0.643 CA 1.369 15 residues pruned to eliminate duplicates Z: 15 23.626 2.079 1.103 0.516 1.000 0.714 CA 1.421 15 residues pruned to eliminate duplicates Z: 16 20.383 1.999 0.979 0.479 1.000 0.600 CA 1.359 16 residues pruned to eliminate duplicates Z: 17 18.587 1.984 0.977 0.465 0.875 0.688 CA 1.404 17 residues pruned to eliminate duplicates Z: 16 21.466 1.997 1.213 0.495 0.933 0.600 CA 1.351 16 residues pruned to eliminate duplicates Z: 23 22.905 1.954 1.130 0.490 0.818 0.500 CA 1.449 23 residues pruned to eliminate duplicates Z: 29 20.551 1.904 0.869 0.394 0.893 0.536 CB 1.366 29 residues pruned to eliminate duplicates Z: 32 18.257 1.831 0.886 0.380 0.839 0.419 CB 1.287 32 residues pruned to eliminate duplicates Z: 29 17.889 1.897 0.749 0.416 0.857 0.393 CB 1.298 29 residues pruned to eliminate duplicates Z: 24 14.900 1.839 0.694 0.417 0.870 0.522 CB 1.250 24 residues pruned to eliminate duplicates Z: 26 15.462 1.784 0.791 0.438 0.800 0.480 CB 1.290 26 residues pruned to eliminate duplicates Z: 25 17.977 1.899 0.876 0.428 0.875 0.500 CA 1.269 25 residues pruned to eliminate duplicates Z: 20 21.046 1.972 0.853 0.471 0.947 0.684 CB 1.436 20 residues pruned to eliminate duplicates Z: 51 31.450 1.996 0.733 0.555 0.880 0.600 CB 1.384 51 residues pruned to eliminate duplicates Z: 13 8.438 1.726 0.524 0.316 0.917 0.333 CB 1.238 13 residues pruned to eliminate duplicates Z: 66 35.078 1.983 0.882 0.484 0.831 0.523 CB 1.426 66 residues pruned to eliminate duplicates Z: 18 11.300 1.722 0.620 0.433 0.824 0.353 CB 1.279 18 residues pruned to eliminate duplicates Z: 15 6.246 1.774 0.387 0.354 0.857 0.357 CB 0.927 15 residues pruned to eliminate duplicates Z: 30 18.481 1.922 0.883 0.412 0.862 0.483 CB 1.206 30 residues pruned to eliminate duplicates Z: 16 10.038 1.790 0.566 0.359 0.867 0.333 CB 1.243 16 residues pruned to eliminate duplicates Z: 24 14.211 1.814 0.734 0.465 0.870 0.652 CB 1.123 24 residues pruned to eliminate duplicates Z: 43 32.060 2.012 0.770 0.608 0.952 0.690 CA 1.316 43 residues pruned to eliminate duplicates Z: 106 55.420 2.035 0.826 0.613 0.952 0.724 CB 1.373 106 residues pruned to eliminate duplicates Z: 102 52.249 2.035 0.825 0.597 0.941 0.683 CB 1.357 102 residues pruned to eliminate duplicates Z: 82 54.857 2.110 0.898 0.671 0.926 0.667 CB 1.404 82 residues pruned to eliminate duplicates Z: 105 63.070 2.090 0.917 0.643 0.971 0.721 CA 1.390 105 residues pruned to eliminate duplicates Z: 102 52.848 2.069 0.782 0.624 0.911 0.733 CA 1.393 102 residues pruned to eliminate duplicates Z: 101 57.817 2.079 0.912 0.630 0.950 0.730 CA 1.356 101 residues pruned to eliminate duplicates Z: 41 30.592 2.000 0.796 0.662 0.900 0.650 CA 1.288 41 residues pruned to eliminate duplicates Z: 89 56.562 2.109 0.844 0.671 0.955 0.716 CB 1.388 89 residues pruned to eliminate duplicates Z: 103 50.463 2.030 0.740 0.600 0.931 0.716 CA 1.380 103 residues pruned to eliminate duplicates Z: 96 53.600 2.078 0.745 0.660 0.937 0.705 CB 1.396 96 residues pruned to eliminate duplicates Z: 78 41.741 1.999 0.872 0.542 0.909 0.675 CB 1.341 78 residues pruned to eliminate duplicates Z: 105 53.171 2.037 0.790 0.608 0.952 0.587 CB 1.355 105 residues pruned to eliminate duplicates Z: 103 62.621 2.090 1.007 0.638 0.922 0.637 CB 1.409 103 residues pruned to eliminate duplicates Z: 71 53.946 2.117 0.934 0.675 0.943 0.700 CA 1.422 71 residues pruned to eliminate duplicates Z: 39 37.345 2.013 1.043 0.653 0.947 0.553 CA 1.348 39 residues pruned to eliminate duplicates Z: 47 34.401 2.009 0.857 0.569 0.935 0.630 CA 1.360 47 residues pruned to eliminate duplicates Z: 158 65.618 2.033 0.879 0.583 0.911 0.631 CB 1.390 158 residues pruned to eliminate duplicates Z: 91 59.598 2.089 0.997 0.626 0.944 0.667 CA 1.417 91 residues pruned to eliminate duplicates Z: 111 56.476 2.028 0.849 0.614 0.955 0.627 CB 1.350 111 residues pruned to eliminate duplicates Z: 122 57.895 2.024 0.929 0.582 0.917 0.612 CB 1.359 122 residues pruned to eliminate duplicates Z: 103 53.495 2.042 0.864 0.622 0.922 0.618 CB 1.347 103 residues pruned to eliminate duplicates Z: 77 57.105 2.091 0.982 0.658 0.961 0.697 CA 1.421 77 residues pruned to eliminate duplicates Z: 132 56.708 1.986 0.805 0.609 0.924 0.618 CB 1.349 134 residues pruned to eliminate duplicates Z: 6 4.153 1.619 0.904 0.109 0.800 0.600 CA 1.237 6 residues pruned to eliminate duplicates Z: 36 34.746 2.126 0.939 0.585 0.914 0.657 CA 1.436 36 residues pruned to eliminate duplicates Z: 81 57.140 2.101 0.993 0.656 0.938 0.688 CB 1.408 81 residues pruned to eliminate duplicates Z: 121 59.610 2.045 0.891 0.604 0.942 0.567 CB 1.354 121 residues pruned to eliminate duplicates Z: 113 50.873 2.032 0.830 0.591 0.902 0.643 CB 1.313 113 residues pruned to eliminate duplicates Z: 85 61.016 2.090 1.078 0.672 0.964 0.595 CB 1.356 85 residues pruned to eliminate duplicates Z: 109 58.566 2.064 0.935 0.610 0.935 0.639 CB 1.360 109 residues pruned to eliminate duplicates Z: 97 55.812 2.056 0.887 0.642 0.938 0.688 CB 1.371 97 residues pruned to eliminate duplicates Z: 121 64.042 2.056 0.988 0.608 0.933 0.608 CB 1.382 121 residues pruned to eliminate duplicates Z: 61 41.802 2.092 0.773 0.623 0.950 0.750 CB 1.364 61 residues pruned to eliminate duplicates Z: 61 40.270 2.085 0.802 0.620 0.950 0.683 CB 1.301 61 residues pruned to eliminate duplicates Z: 61 39.619 2.078 0.744 0.588 0.950 0.750 CB 1.365 61 residues pruned to eliminate duplicates Z: 42 37.099 2.123 0.726 0.732 1.000 0.756 CB 1.283 42 residues pruned to eliminate duplicates Z: 29 31.020 2.109 0.740 0.728 0.964 0.857 CA 1.349 29 residues pruned to eliminate duplicates Z: 58 43.976 2.095 0.859 0.645 0.965 0.649 CB 1.354 58 residues pruned to eliminate duplicates Z: 91 45.090 1.985 0.765 0.595 0.900 0.678 CB 1.376 89 residues pruned to eliminate duplicates Z: 15 32.107 2.224 0.988 0.882 1.000 0.786 CA 1.404 15 residues pruned to eliminate duplicates Z: 81 58.070 2.113 1.001 0.650 0.950 0.637 CB 1.406 81 residues pruned to eliminate duplicates Z: 96 54.432 2.052 0.941 0.625 0.937 0.621 CB 1.330 96 residues pruned to eliminate duplicates Z: 62 44.770 2.090 0.930 0.609 0.984 0.656 CB 1.303 62 residues pruned to eliminate duplicates Z: 53 42.024 2.140 0.927 0.646 0.923 0.692 CB 1.335 53 residues pruned to eliminate duplicates Z: 84 59.372 2.088 1.045 0.677 0.940 0.602 CB 1.381 84 residues pruned to eliminate duplicates Z: 92 45.486 1.973 0.777 0.563 0.945 0.659 CB 1.354 92 residues pruned to eliminate duplicates Z: 51 35.203 2.066 0.909 0.609 0.920 0.620 CB 1.237 51 residues pruned to eliminate duplicates Z: 112 63.185 2.068 0.971 0.640 0.946 0.604 CB 1.365 112 residues pruned to eliminate duplicates Z: 72 44.626 2.059 0.903 0.594 0.958 0.648 CB 1.290 72 residues pruned to eliminate duplicates Z: 98 55.882 2.051 1.002 0.638 0.918 0.546 CB 1.323 98 residues pruned to eliminate duplicates Z: 105 55.773 2.043 0.947 0.603 0.923 0.587 CB 1.350 105 residues pruned to eliminate duplicates Z: 132 60.094 1.989 0.924 0.591 0.931 0.649 CB 1.350 135 residues pruned to eliminate duplicates Z: 10 26.997 2.200 1.129 0.919 1.000 0.778 CA 1.354 10 residues pruned to eliminate duplicates Z: 96 58.699 2.065 1.039 0.633 0.947 0.600 CB 1.333 96 residues pruned to eliminate duplicates Z: 122 60.648 2.031 0.940 0.597 0.950 0.603 CB 1.342 122 residues pruned to eliminate duplicates Z: 99 58.675 2.063 1.009 0.643 0.949 0.653 CB 1.319 99 residues pruned to eliminate duplicates Z: 39 39.361 2.115 1.053 0.612 0.974 0.737 CB 1.359 39 residues pruned to eliminate duplicates Z: 114 60.898 2.040 0.957 0.605 0.938 0.593 CB 1.384 114 residues pruned to eliminate duplicates Z: 92 60.405 2.090 1.029 0.648 0.956 0.626 CB 1.360 92 residues pruned to eliminate duplicates Z: 102 59.102 2.053 1.047 0.622 0.931 0.604 CB 1.341 102 residues pruned to eliminate duplicates Z: 107 60.229 2.039 1.006 0.633 0.953 0.642 CB 1.325 107 residues pruned to eliminate duplicates Z: 107 58.932 2.050 0.953 0.626 0.934 0.575 CB 1.360 107 residues pruned to eliminate duplicates Z: 108 61.233 2.074 0.975 0.618 0.916 0.617 CB 1.411 108 residues pruned to eliminate duplicates Z: 108 53.570 2.015 0.929 0.603 0.907 0.589 CB 1.332 108 residues pruned to eliminate duplicates Z: 100 60.048 2.079 1.002 0.640 0.949 0.616 CB 1.339 100 residues pruned to eliminate duplicates Z: 51 38.628 2.082 0.935 0.624 0.920 0.540 CB 1.311 51 residues pruned to eliminate duplicates Z: 104 59.096 2.047 0.939 0.639 0.951 0.641 CB 1.354 104 residues pruned to eliminate duplicates Z: 109 54.066 2.030 0.937 0.564 0.907 0.537 CB 1.370 109 residues pruned to eliminate duplicates Z: 50 40.849 2.076 0.971 0.645 0.980 0.633 CB 1.271 50 residues pruned to eliminate duplicates Z: 58 35.954 2.045 0.839 0.604 0.947 0.579 CB 1.211 58 residues pruned to eliminate duplicates Z: 112 59.573 2.051 1.023 0.598 0.937 0.550 CB 1.325 112 residues pruned to eliminate duplicates Z: 96 50.864 2.040 0.891 0.606 0.916 0.579 CB 1.336 96 residues pruned to eliminate duplicates Z: 59 44.346 2.071 1.016 0.619 0.966 0.690 CB 1.292 59 residues pruned to eliminate duplicates Z: 97 54.205 2.062 0.912 0.617 0.938 0.646 CB 1.340 97 residues pruned to eliminate duplicates Z: 145 63.577 1.997 0.977 0.579 0.903 0.618 CB 1.378 145 residues pruned to eliminate duplicates Z: 110 50.783 2.020 0.890 0.607 0.890 0.550 CB 1.294 110 residues pruned to eliminate duplicates Z: 15 10.591 1.834 0.608 0.480 0.857 0.643 CB 1.143 15 residues pruned to eliminate duplicates Z: 16 7.895 1.678 0.656 0.391 0.733 0.533 CB 1.122 16 residues pruned to eliminate duplicates Z: 122 61.031 2.046 0.968 0.611 0.926 0.636 CB 1.340 122 residues pruned to eliminate duplicates Z: 13 13.069 1.895 0.524 0.507 0.917 0.667 CB 1.415 13 residues pruned to eliminate duplicates Z: 111 57.746 2.018 0.975 0.607 0.945 0.582 CB 1.320 111 residues pruned to eliminate duplicates Z: 18 10.540 1.857 0.703 0.424 0.765 0.588 CB 1.144 18 residues pruned to eliminate duplicates Z: 109 57.956 2.021 0.962 0.621 0.944 0.602 CB 1.329 109 residues pruned to eliminate duplicates Z: 69 43.110 2.047 0.938 0.587 0.941 0.662 CB 1.288 69 residues pruned to eliminate duplicates Z: 13 9.929 1.849 0.566 0.464 0.833 0.417 CB 1.232 13 residues pruned to eliminate duplicates Z: 25 14.820 1.821 0.615 0.361 0.875 0.625 CB 1.364 25 residues pruned to eliminate duplicates Z: 59 26.421 1.847 0.718 0.497 0.879 0.621 CB 1.247 56 residues pruned to eliminate duplicates Z: 6 2.634 1.294 0.392 0.413 0.800 0.400 N 0.896 6 residues pruned to eliminate duplicates Z: 27 18.644 1.846 0.686 0.484 0.885 0.692 CB 1.349 27 residues pruned to eliminate duplicates Z: 91 43.670 1.964 0.727 0.579 0.911 0.622 CB 1.381 91 residues pruned to eliminate duplicates Z: 29 20.045 1.811 0.631 0.492 0.929 0.750 CA 1.392 29 residues pruned to eliminate duplicates Z: 36 15.697 1.709 0.642 0.387 0.829 0.571 CB 1.286 30 residues pruned to eliminate duplicates Z: 15 14.294 1.800 0.524 0.733 0.929 0.786 CA 1.216 15 residues pruned to eliminate duplicates Z: 30 19.594 1.810 0.591 0.452 0.897 0.517 CA 1.480 30 residues pruned to eliminate duplicates Z: 27 17.531 1.822 0.490 0.505 0.923 0.615 CA 1.365 27 residues pruned to eliminate duplicates Z: 28 17.847 1.797 0.548 0.469 0.889 0.704 CB 1.433 28 residues pruned to eliminate duplicates Z: 16 16.314 1.824 0.468 0.699 0.933 0.667 CA 1.406 16 residues pruned to eliminate duplicates Z: 17 16.260 1.802 0.587 0.672 0.875 0.625 CA 1.386 17 residues pruned to eliminate duplicates Z: 22 15.319 1.797 0.396 0.515 0.905 0.571 CB 1.452 22 residues pruned to eliminate duplicates Z: 29 16.238 1.773 0.481 0.431 0.893 0.500 CA 1.405 29 residues pruned to eliminate duplicates Z: 29 14.063 1.824 0.406 0.482 0.893 0.607 CB 1.181 29 residues pruned to eliminate duplicates Z: 18 17.685 1.873 0.540 0.583 0.941 0.706 CB 1.459 18 residues pruned to eliminate duplicates Z: 29 17.535 1.776 0.445 0.470 0.929 0.607 CA 1.433 29 residues pruned to eliminate duplicates Z: 28 19.716 1.868 0.586 0.497 0.926 0.667 CA 1.388 55 residues pruned to eliminate duplicates Z: 13 14.304 1.830 0.506 0.805 1.000 0.750 CA 1.148 13 residues pruned to eliminate duplicates Z: 29 17.868 1.780 0.514 0.514 0.893 0.714 CA 1.384 29 residues pruned to eliminate duplicates Z: 52 31.294 1.918 0.804 0.528 0.922 0.608 CB 1.336 52 residues pruned to eliminate duplicates Z: 23 9.232 1.755 0.554 0.255 0.773 0.500 CB 1.237 23 residues pruned to eliminate duplicates Z: 33 25.486 1.961 0.862 0.569 0.844 0.719 CB 1.368 33 residues pruned to eliminate duplicates Z: 32 17.028 1.818 0.467 0.449 0.903 0.548 CB 1.338 32 residues pruned to eliminate duplicates Z: 34 28.031 1.962 0.949 0.544 0.879 0.636 CA 1.391 34 residues pruned to eliminate duplicates Z: 104 47.186 1.958 0.816 0.559 0.932 0.680 CB 1.325 104 residues pruned to eliminate duplicates Z: 65 34.814 1.940 0.820 0.536 0.891 0.625 CA 1.335 65 residues pruned to eliminate duplicates Z: 34 26.846 1.947 1.032 0.518 0.879 0.606 CB 1.320 34 residues pruned to eliminate duplicates Z: 13 12.789 1.893 0.871 0.394 0.833 0.583 CA 1.399 13 residues pruned to eliminate duplicates Z: 32 21.610 1.949 0.944 0.446 0.839 0.581 CB 1.291 32 residues pruned to eliminate duplicates Z: 35 29.103 1.958 0.851 0.547 0.971 0.647 CB 1.355 34 residues pruned to eliminate duplicates Z: 6 2.597 1.329 0.722 0.358 1.000 0.800 N 0.592 6 residues pruned to eliminate duplicates Z: 19 33.181 2.111 1.076 0.750 0.944 0.667 CB 1.511 19 residues pruned to eliminate duplicates Z: 35 26.698 1.939 0.856 0.505 0.912 0.559 CB 1.389 35 residues pruned to eliminate duplicates Z: 65 34.068 1.910 0.926 0.520 0.938 0.641 CB 1.211 65 residues pruned to eliminate duplicates Z: 33 30.242 1.937 0.988 0.585 0.938 0.594 CB 1.365 33 residues pruned to eliminate duplicates Z: 20 35.012 2.076 1.379 0.690 0.947 0.684 CA 1.443 20 residues pruned to eliminate duplicates Z: 67 42.415 1.988 0.963 0.588 0.924 0.591 CB 1.331 67 residues pruned to eliminate duplicates Z: 22 28.530 2.012 1.217 0.673 0.952 0.714 CB 1.249 22 residues pruned to eliminate duplicates Z: 33 28.729 1.954 0.976 0.624 0.906 0.719 CB 1.291 33 residues pruned to eliminate duplicates Z: 20 31.456 2.063 1.158 0.685 1.000 0.737 CA 1.368 20 residues pruned to eliminate duplicates Z: 20 27.044 2.056 0.884 0.699 0.947 0.684 CA 1.410 20 residues pruned to eliminate duplicates Z: 21 28.826 1.996 1.134 0.649 0.950 0.800 CA 1.386 21 residues pruned to eliminate duplicates Z: 19 36.425 2.093 1.281 0.735 0.944 0.611 CB 1.542 20 residues pruned to eliminate duplicates Z: 12 21.719 1.985 0.909 0.811 1.000 0.818 CB 1.318 11 residues pruned to eliminate duplicates Z: 11 21.091 2.072 0.893 0.831 1.000 0.700 CA 1.278 11 residues pruned to eliminate duplicates Z: 12 19.323 1.905 0.948 0.797 1.000 0.818 CA 1.211 12 residues pruned to eliminate duplicates Z: 21 33.863 2.063 1.174 0.729 1.000 0.700 CB 1.375 22 residues pruned to eliminate duplicates 364 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 329 D: 20 CC for partial structure against native data = 41.69 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.284, Contrast = 0.450, Connect. = 0.657 for dens.mod. cycle 1 = 0.284, Contrast = 0.528, Connect. = 0.691 for dens.mod. cycle 2 = 0.284, Contrast = 0.635, Connect. = 0.730 for dens.mod. cycle 3 = 0.284, Contrast = 0.658, Connect. = 0.737 for dens.mod. cycle 4 = 0.284, Contrast = 0.671, Connect. = 0.741 for dens.mod. cycle 5 = 0.284, Contrast = 0.678, Connect. = 0.743 for dens.mod. cycle 6 = 0.284, Contrast = 0.681, Connect. = 0.744 for dens.mod. cycle 7 = 0.284, Contrast = 0.682, Connect. = 0.746 for dens.mod. cycle 8 = 0.284, Contrast = 0.683, Connect. = 0.746 for dens.mod. cycle 9 = 0.284, Contrast = 0.683, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2460 peaks > 0.5 sigma used to seed fragment search Space for about 610 unique residues taking solvent into account 464 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 31.475 2.134 1.258 0.858 1.000 0.667 CB 1.241 B: 15 29.931 2.216 1.042 0.886 1.000 0.643 CB 1.276 15 residues pruned to eliminate duplicates C: 11 20.356 2.232 0.391 0.914 1.000 1.000 CA 1.467 D: 16 28.981 2.062 1.187 0.874 1.000 0.733 CB 1.208 15 residues pruned to eliminate duplicates E: 10 20.589 2.156 1.104 0.889 0.889 0.778 CA 1.225 F: 142 58.719 2.065 0.662 0.592 0.936 0.660 CA 1.410 27 residues pruned to eliminate duplicates G: 7 12.453 2.157 0.268 0.728 1.000 0.667 CB 1.513 H: 26 39.691 2.137 1.087 0.880 1.000 0.640 CA 1.289 26 residues pruned to eliminate duplicates I: 25 40.811 2.141 1.053 0.885 0.958 0.625 CA 1.428 25 residues pruned to eliminate duplicates J: 21 30.096 2.071 0.790 0.918 1.000 0.900 CA 1.280 K: 25 40.245 2.044 1.247 0.885 0.917 0.583 CA 1.409 25 residues pruned to eliminate duplicates L: 11 17.182 2.017 0.912 0.829 0.900 0.700 CA 1.178 11 residues pruned to eliminate duplicates M: 6 10.087 1.761 0.864 0.842 1.000 0.800 CA 1.024 N: 17 28.536 2.095 0.919 0.857 1.000 0.875 CA 1.308 17 residues pruned to eliminate duplicates O: 26 36.394 2.145 0.961 0.882 1.000 0.840 CA 1.252 26 residues pruned to eliminate duplicates P: 15 22.895 1.957 0.828 0.886 1.000 0.857 CA 1.234 Q: 19 33.825 2.161 0.997 0.885 1.000 0.667 CB 1.334 21 residues pruned to eliminate duplicates R: 11 21.019 2.030 0.759 0.827 1.000 0.700 CA 1.403 S: 13 19.567 2.142 0.404 0.872 0.917 0.583 CA 1.492 12 residues pruned to eliminate duplicates T: 28 33.976 2.055 1.041 0.849 0.889 0.296 CA 1.301 28 residues pruned to eliminate duplicates U: 14 18.762 2.020 0.564 0.881 0.923 0.846 CA 1.292 14 residues pruned to eliminate duplicates V: 20 34.216 2.139 1.124 0.904 0.947 0.632 CB 1.300 19 residues pruned to eliminate duplicates W: 22 28.724 2.008 1.108 0.652 0.952 0.619 CB 1.350 11 residues pruned to eliminate duplicates X: 14 20.324 2.128 0.604 0.815 0.923 0.769 CA 1.360 12 residues pruned to eliminate duplicates Y: 9 27.324 2.233 1.069 0.891 1.000 0.750 CA 1.504 9 residues pruned to eliminate duplicates Z: 24 34.773 2.141 0.892 0.890 1.000 0.739 CA 1.288 24 residues pruned to eliminate duplicates Z: 20 37.380 2.134 1.251 0.905 1.000 0.684 CB 1.270 20 residues pruned to eliminate duplicates Z: 27 34.180 2.056 1.095 0.854 1.000 0.538 CA 1.150 27 residues pruned to eliminate duplicates Z: 10 23.844 2.086 0.944 0.831 1.000 1.000 CA 1.473 11 residues pruned to eliminate duplicates Z: 12 20.788 1.868 0.678 0.896 1.000 0.545 CA 1.432 Z: 16 14.154 1.867 0.682 0.454 0.867 0.600 CA 1.407 6 residues pruned to eliminate duplicates Z: 26 26.810 2.071 0.781 0.865 1.000 0.760 CA 1.065 26 residues pruned to eliminate duplicates Z: 14 23.254 2.028 0.927 0.876 0.923 0.769 CB 1.299 16 residues pruned to eliminate duplicates Z: 9 24.624 2.209 0.865 0.906 1.000 0.875 CA 1.503 9 residues pruned to eliminate duplicates Z: 25 33.618 2.162 0.889 0.922 1.000 0.917 CA 1.181 25 residues pruned to eliminate duplicates Z: 20 45.366 2.201 1.198 0.934 1.000 0.368 CA 1.500 20 residues pruned to eliminate duplicates Z: 22 28.584 1.996 1.153 0.861 0.905 0.524 CB 1.178 22 residues pruned to eliminate duplicates Z: 20 35.420 2.129 1.092 0.904 0.947 0.526 CB 1.372 20 residues pruned to eliminate duplicates Z: 13 14.976 1.968 0.492 0.871 1.000 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 12 23.821 2.132 0.700 0.904 1.000 1.000 CA 1.412 13 residues pruned to eliminate duplicates Z: 9 29.717 2.209 1.115 0.909 1.000 0.875 CA 1.596 9 residues pruned to eliminate duplicates Z: 19 23.556 2.131 0.354 0.930 1.000 0.889 CA 1.346 19 residues pruned to eliminate duplicates Z: 19 38.287 2.147 1.191 0.897 1.000 0.611 CB 1.374 19 residues pruned to eliminate duplicates Z: 15 30.655 2.184 1.257 0.887 1.000 0.643 CB 1.198 15 residues pruned to eliminate duplicates Z: 12 25.283 1.974 0.889 0.922 1.000 0.727 CB 1.438 Z: 10 19.272 2.119 0.884 0.873 1.000 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 13 18.229 1.899 0.688 0.897 1.000 0.750 CA 1.174 13 residues pruned to eliminate duplicates Z: 47 37.411 2.104 0.918 0.566 0.913 0.696 CA 1.405 26 residues pruned to eliminate duplicates Z: 96 49.974 2.047 0.818 0.583 0.895 0.600 CB 1.421 61 residues pruned to eliminate duplicates Z: 9 24.788 2.266 0.868 0.920 1.000 1.000 CA 1.458 9 residues pruned to eliminate duplicates Z: 16 18.388 1.891 0.719 0.796 0.933 0.733 CA 1.207 16 residues pruned to eliminate duplicates Z: 15 17.228 1.767 0.705 0.890 0.929 0.857 CA 1.184 15 residues pruned to eliminate duplicates Z: 14 21.957 2.077 0.556 0.909 1.000 0.923 CA 1.338 12 residues pruned to eliminate duplicates Z: 12 23.347 1.942 1.099 0.802 1.000 0.636 CB 1.327 12 residues pruned to eliminate duplicates Z: 21 30.848 2.119 0.839 0.910 0.950 0.950 CA 1.321 21 residues pruned to eliminate duplicates Z: 49 30.866 2.010 0.805 0.529 0.917 0.708 CB 1.301 48 residues pruned to eliminate duplicates Z: 12 20.883 1.953 0.846 0.825 1.000 0.909 CA 1.319 12 residues pruned to eliminate duplicates Z: 9 13.689 1.992 1.048 0.507 0.875 0.625 CB 1.346 Z: 12 24.813 2.202 0.896 0.932 0.909 0.909 CA 1.376 12 residues pruned to eliminate duplicates Z: 27 36.502 2.060 1.053 0.859 0.885 0.385 CA 1.408 27 residues pruned to eliminate duplicates Z: 27 34.378 2.107 0.788 0.888 1.000 0.846 CA 1.290 27 residues pruned to eliminate duplicates Z: 103 51.051 2.046 0.741 0.542 0.931 0.637 CA 1.462 100 residues pruned to eliminate duplicates Z: 12 19.255 1.864 0.724 0.895 1.000 0.909 CA 1.295 12 residues pruned to eliminate duplicates Z: 13 15.807 2.104 0.308 0.900 1.000 0.917 CA 1.184 13 residues pruned to eliminate duplicates Z: 7 15.025 1.957 0.530 0.822 1.000 1.000 CA 1.549 Z: 13 25.537 2.157 0.703 0.909 1.000 0.750 CA 1.424 13 residues pruned to eliminate duplicates Z: 11 23.006 2.209 0.650 0.879 1.000 0.900 CA 1.447 11 residues pruned to eliminate duplicates Z: 19 14.484 1.893 0.816 0.388 0.944 0.500 CB 1.184 19 residues pruned to eliminate duplicates Z: 24 11.009 1.704 0.554 0.337 0.870 0.348 CB 1.190 11 residues pruned to eliminate duplicates Z: 14 24.673 2.124 0.817 0.932 1.000 1.000 CA 1.238 14 residues pruned to eliminate duplicates Z: 14 18.293 1.994 0.701 0.895 0.846 0.615 CA 1.267 14 residues pruned to eliminate duplicates Z: 12 14.236 1.995 0.552 0.872 1.000 0.818 CB 1.010 12 residues pruned to eliminate duplicates Z: 10 7.889 1.792 0.670 0.498 1.000 0.556 CB 0.881 10 residues pruned to eliminate duplicates Z: 21 29.552 2.110 0.789 0.894 0.950 0.900 CA 1.322 21 residues pruned to eliminate duplicates Z: 91 49.314 2.069 0.795 0.581 0.944 0.611 CB 1.372 91 residues pruned to eliminate duplicates Z: 75 48.670 2.088 0.847 0.558 0.946 0.635 CA 1.466 75 residues pruned to eliminate duplicates Z: 34 27.659 2.043 0.819 0.578 0.909 0.697 CA 1.322 34 residues pruned to eliminate duplicates Z: 12 20.895 1.843 0.837 0.912 1.000 0.818 CA 1.319 12 residues pruned to eliminate duplicates Z: 12 27.076 2.191 0.744 0.910 1.000 0.818 CA 1.516 12 residues pruned to eliminate duplicates Z: 8 5.757 1.618 0.213 0.516 0.857 0.429 CB 1.274 8 residues pruned to eliminate duplicates Z: 84 58.232 2.111 0.963 0.673 0.940 0.675 CB 1.400 84 residues pruned to eliminate duplicates Z: 14 24.230 2.015 0.810 0.914 1.000 0.846 CA 1.303 14 residues pruned to eliminate duplicates Z: 11 10.724 1.839 0.898 0.500 0.800 0.600 CA 1.214 11 residues pruned to eliminate duplicates Z: 14 21.527 2.202 0.377 0.925 1.000 0.923 CB 1.382 14 residues pruned to eliminate duplicates Z: 30 16.626 1.762 0.754 0.460 0.897 0.517 CB 1.161 25 residues pruned to eliminate duplicates Z: 87 61.337 2.089 0.992 0.687 0.965 0.581 CB 1.388 87 residues pruned to eliminate duplicates Z: 37 36.238 2.141 0.928 0.624 0.889 0.583 CB 1.464 37 residues pruned to eliminate duplicates Z: 13 21.388 1.938 0.819 0.921 1.000 0.833 CA 1.233 13 residues pruned to eliminate duplicates Z: 17 21.621 1.969 0.610 0.867 1.000 0.688 CA 1.247 17 residues pruned to eliminate duplicates Z: 13 23.079 2.153 0.558 0.922 1.000 0.833 CA 1.396 13 residues pruned to eliminate duplicates Z: 16 26.731 2.034 1.050 0.827 1.000 0.600 CB 1.247 16 residues pruned to eliminate duplicates Z: 6 9.132 1.861 0.490 0.606 1.000 0.800 CA 1.331 Z: 21 32.008 2.092 0.902 0.906 0.950 0.700 CA 1.347 21 residues pruned to eliminate duplicates Z: 38 22.100 1.991 0.590 0.493 0.784 0.541 CA 1.474 38 residues pruned to eliminate duplicates Z: 12 16.673 1.874 0.477 0.908 1.000 0.909 CA 1.290 12 residues pruned to eliminate duplicates Z: 14 19.401 1.827 0.789 0.839 1.000 1.000 CB 1.230 14 residues pruned to eliminate duplicates Z: 16 29.425 2.021 1.201 0.897 0.933 0.667 CB 1.310 16 residues pruned to eliminate duplicates Z: 32 21.148 1.899 0.720 0.563 0.968 0.613 CB 1.130 20 residues pruned to eliminate duplicates Z: 49 37.619 1.971 0.935 0.618 0.917 0.458 CB 1.390 49 residues pruned to eliminate duplicates Z: 13 11.849 1.847 0.795 0.401 0.833 0.583 CB 1.374 13 residues pruned to eliminate duplicates Z: 24 21.849 2.089 0.412 0.893 0.957 0.870 CA 1.159 24 residues pruned to eliminate duplicates Z: 23 37.087 2.129 1.135 0.890 0.909 0.500 CA 1.377 23 residues pruned to eliminate duplicates Z: 15 19.936 2.049 0.597 0.923 1.000 0.929 CA 1.144 15 residues pruned to eliminate duplicates Z: 34 28.465 1.949 1.028 0.533 0.939 0.576 CB 1.292 47 residues pruned to eliminate duplicates Z: 21 24.812 1.961 0.857 0.656 0.950 0.750 CB 1.387 21 residues pruned to eliminate duplicates Z: 20 9.335 1.802 0.747 0.391 0.789 0.421 CB 0.967 Z: 12 18.669 1.916 0.488 0.880 1.000 0.909 CA 1.431 12 residues pruned to eliminate duplicates Z: 16 21.794 2.006 1.059 0.886 0.867 0.600 CB 1.134 16 residues pruned to eliminate duplicates Z: 16 10.008 1.669 0.564 0.750 0.800 0.667 CB 0.990 16 residues pruned to eliminate duplicates Z: 124 54.741 2.057 0.741 0.571 0.919 0.602 CB 1.401 124 residues pruned to eliminate duplicates Z: 20 24.373 2.080 0.588 0.864 1.000 0.842 CA 1.241 20 residues pruned to eliminate duplicates Z: 7 8.503 1.552 0.760 0.715 0.833 0.667 CA 1.255 Z: 121 57.508 2.030 0.923 0.603 0.900 0.592 CB 1.355 119 residues pruned to eliminate duplicates Z: 20 14.330 1.784 0.488 0.498 0.947 0.526 CA 1.309 20 residues pruned to eliminate duplicates Z: 26 27.575 2.048 0.709 0.876 1.000 0.800 CA 1.145 26 residues pruned to eliminate duplicates Z: 17 9.759 1.741 0.701 0.417 0.812 0.625 CB 1.107 17 residues pruned to eliminate duplicates Z: 15 18.553 2.027 0.426 0.897 1.000 0.929 CA 1.228 15 residues pruned to eliminate duplicates Z: 16 27.654 2.010 0.954 0.925 1.000 0.800 CB 1.276 16 residues pruned to eliminate duplicates Z: 7 9.995 1.972 0.760 0.647 1.000 0.500 CB 1.025 Z: 17 26.322 1.969 0.903 0.908 1.000 0.688 CA 1.248 17 residues pruned to eliminate duplicates Z: 24 43.966 2.118 1.171 0.923 1.000 0.304 CA 1.401 24 residues pruned to eliminate duplicates Z: 11 14.904 1.995 0.600 0.838 1.000 0.800 CA 1.103 11 residues pruned to eliminate duplicates Z: 13 26.136 1.962 1.049 0.875 1.000 0.833 CA 1.364 13 residues pruned to eliminate duplicates Z: 6 2.582 1.502 0.344 0.296 0.800 0.800 CB 0.898 6 residues pruned to eliminate duplicates Z: 10 11.401 1.687 0.628 0.738 0.889 0.778 N 1.257 6 residues pruned to eliminate duplicates Z: 7 6.021 1.906 0.101 0.558 0.833 0.667 CB 1.328 Z: 9 28.097 2.159 1.250 0.889 1.000 0.500 CA 1.472 9 residues pruned to eliminate duplicates Z: 11 19.331 1.955 0.535 0.896 1.000 0.900 CA 1.460 11 residues pruned to eliminate duplicates Z: 33 20.346 1.895 0.907 0.506 0.812 0.562 CB 1.217 33 residues pruned to eliminate duplicates Z: 98 50.009 2.015 0.925 0.618 0.897 0.526 CB 1.306 100 residues pruned to eliminate duplicates Z: 7 5.929 1.725 0.527 0.428 0.833 0.500 CB 1.188 7 residues pruned to eliminate duplicates Z: 13 19.044 1.806 0.664 0.913 1.000 0.750 CA 1.294 13 residues pruned to eliminate duplicates Z: 17 27.771 1.966 1.020 0.920 1.000 0.688 CB 1.231 17 residues pruned to eliminate duplicates Z: 21 25.434 2.103 0.774 0.887 0.950 0.600 CB 1.157 21 residues pruned to eliminate duplicates Z: 11 19.241 1.983 0.583 0.909 1.000 0.900 CB 1.375 11 residues pruned to eliminate duplicates Z: 17 17.181 2.039 0.398 0.844 0.938 0.875 CA 1.196 17 residues pruned to eliminate duplicates Z: 16 24.171 2.016 1.248 0.514 0.933 0.733 CA 1.455 16 residues pruned to eliminate duplicates Z: 9 4.885 1.772 0.856 0.376 0.625 0.375 CB 0.959 9 residues pruned to eliminate duplicates Z: 69 43.173 2.051 0.815 0.544 0.926 0.603 CA 1.454 69 residues pruned to eliminate duplicates Z: 13 16.371 1.853 0.716 0.812 0.917 0.750 CA 1.236 13 residues pruned to eliminate duplicates Z: 39 27.859 2.033 0.777 0.521 0.868 0.579 CA 1.411 46 residues pruned to eliminate duplicates Z: 13 18.550 1.816 0.591 0.899 1.000 0.833 CA 1.325 13 residues pruned to eliminate duplicates Z: 17 26.073 1.982 0.887 0.907 1.000 0.562 CA 1.239 17 residues pruned to eliminate duplicates Z: 84 52.118 2.044 1.013 0.602 0.940 0.566 CB 1.342 84 residues pruned to eliminate duplicates Z: 86 48.606 2.104 0.792 0.561 0.941 0.671 CB 1.399 86 residues pruned to eliminate duplicates Z: 10 20.354 2.144 0.955 0.885 0.889 0.889 CA 1.316 10 residues pruned to eliminate duplicates Z: 12 18.376 1.871 0.667 0.851 1.000 0.818 CA 1.315 12 residues pruned to eliminate duplicates Z: 17 29.577 1.984 1.038 0.921 1.000 0.875 CA 1.287 17 residues pruned to eliminate duplicates Z: 44 25.394 2.018 0.677 0.430 0.837 0.605 CB 1.469 44 residues pruned to eliminate duplicates Z: 15 18.037 1.957 0.776 0.523 0.929 0.786 CA 1.460 15 residues pruned to eliminate duplicates Z: 13 13.246 1.924 0.312 0.807 1.000 0.917 CA 1.159 13 residues pruned to eliminate duplicates Z: 6 3.538 1.692 0.018 0.372 0.800 0.400 CB 1.316 Z: 94 59.570 2.089 0.981 0.653 0.914 0.645 CB 1.417 94 residues pruned to eliminate duplicates Z: 20 18.661 1.957 0.620 0.503 0.947 0.526 CB 1.421 20 residues pruned to eliminate duplicates Z: 136 54.242 2.041 0.683 0.563 0.911 0.667 CB 1.403 136 residues pruned to eliminate duplicates Z: 38 25.726 1.974 0.664 0.583 0.892 0.676 CA 1.333 38 residues pruned to eliminate duplicates Z: 22 16.718 1.878 0.787 0.547 0.857 0.667 CB 1.211 22 residues pruned to eliminate duplicates Z: 29 28.945 2.068 0.910 0.652 0.893 0.536 CB 1.347 29 residues pruned to eliminate duplicates Z: 8 10.825 1.898 0.766 0.629 0.857 0.571 CB 1.261 7 residues pruned to eliminate duplicates Z: 30 17.774 1.712 0.628 0.430 0.897 0.621 CA 1.419 14 residues pruned to eliminate duplicates Z: 13 14.454 1.984 0.549 0.855 1.000 0.750 CB 1.002 13 residues pruned to eliminate duplicates Z: 13 15.838 1.967 0.630 0.887 1.000 0.833 CB 1.028 13 residues pruned to eliminate duplicates Z: 29 16.513 1.883 0.668 0.465 0.857 0.571 CB 1.201 21 residues pruned to eliminate duplicates Z: 14 12.137 1.772 0.452 0.846 0.923 0.769 CA 1.053 14 residues pruned to eliminate duplicates Z: 20 30.692 2.121 0.864 0.899 0.947 0.842 CA 1.343 20 residues pruned to eliminate duplicates Z: 11 19.266 2.164 0.636 0.901 1.000 0.900 CB 1.228 11 residues pruned to eliminate duplicates Z: 11 9.206 1.883 0.726 0.366 0.900 0.500 CB 1.149 11 residues pruned to eliminate duplicates Z: 10 10.207 2.097 -0.002 0.923 0.889 0.889 CB 1.286 10 residues pruned to eliminate duplicates Z: 21 33.016 2.126 1.121 0.883 0.950 0.500 CB 1.246 21 residues pruned to eliminate duplicates Z: 44 27.605 1.992 0.709 0.541 0.884 0.558 CA 1.344 44 residues pruned to eliminate duplicates Z: 9 2.715 1.774 0.661 0.439 0.625 0.500 CB 0.555 9 residues pruned to eliminate duplicates Z: 13 17.119 1.759 0.735 0.901 1.000 0.750 CA 1.156 12 residues pruned to eliminate duplicates Z: 62 43.813 2.047 0.997 0.608 0.934 0.639 CB 1.325 65 residues pruned to eliminate duplicates Z: 74 51.987 2.083 1.048 0.657 0.890 0.658 CB 1.384 74 residues pruned to eliminate duplicates Z: 53 31.429 2.001 0.768 0.425 0.923 0.538 CA 1.443 53 residues pruned to eliminate duplicates Z: 17 19.953 1.874 0.717 0.774 0.938 0.500 CB 1.298 17 residues pruned to eliminate duplicates Z: 13 13.966 1.775 0.540 0.838 0.917 0.833 CA 1.203 13 residues pruned to eliminate duplicates Z: 10 6.677 1.594 0.266 0.589 0.778 0.556 N 1.302 Z: 7 3.137 1.539 -0.025 0.410 0.833 0.333 CB 1.125 Z: 17 9.149 1.735 0.674 0.405 0.750 0.562 CB 1.161 17 residues pruned to eliminate duplicates Z: 11 23.302 2.167 0.886 0.932 1.000 0.400 CB 1.259 11 residues pruned to eliminate duplicates Z: 44 34.062 1.947 0.905 0.632 0.884 0.419 CB 1.401 44 residues pruned to eliminate duplicates Z: 14 21.921 2.027 0.610 0.881 1.000 0.615 CB 1.349 14 residues pruned to eliminate duplicates Z: 94 44.865 1.997 0.792 0.511 0.914 0.602 CA 1.406 94 residues pruned to eliminate duplicates Z: 41 35.873 2.042 0.908 0.575 0.925 0.600 CB 1.464 41 residues pruned to eliminate duplicates Z: 12 17.701 1.846 0.626 0.880 1.000 0.818 CA 1.289 12 residues pruned to eliminate duplicates Z: 15 13.616 1.921 0.352 0.881 1.000 0.714 CA 1.015 15 residues pruned to eliminate duplicates Z: 20 18.344 2.073 0.423 0.859 0.947 0.895 CA 1.109 20 residues pruned to eliminate duplicates Z: 6 5.704 1.628 0.693 0.520 0.800 0.400 N 1.134 Z: 6 4.579 1.744 0.053 0.466 1.000 0.600 CB 1.155 Z: 9 5.029 1.514 0.377 0.349 0.875 0.375 CA 1.147 9 residues pruned to eliminate duplicates Z: 11 15.416 1.821 0.552 0.856 1.000 0.700 CA 1.272 11 residues pruned to eliminate duplicates Z: 17 17.491 1.796 0.889 0.792 0.938 0.688 CA 1.064 17 residues pruned to eliminate duplicates Z: 23 22.693 2.031 0.890 0.424 0.909 0.636 CA 1.501 23 residues pruned to eliminate duplicates Z: 93 50.433 1.985 0.858 0.599 0.957 0.717 CB 1.356 93 residues pruned to eliminate duplicates Z: 6 8.459 1.696 0.623 0.649 1.000 0.800 CA 1.196 6 residues pruned to eliminate duplicates Z: 20 15.343 1.779 0.692 0.504 0.895 0.579 CA 1.302 20 residues pruned to eliminate duplicates Z: 30 27.388 2.007 0.820 0.653 1.000 0.724 CB 1.208 30 residues pruned to eliminate duplicates Z: 83 42.797 2.019 0.849 0.566 0.866 0.585 CB 1.372 83 residues pruned to eliminate duplicates Z: 13 19.149 1.871 0.742 0.847 1.000 0.917 CA 1.259 13 residues pruned to eliminate duplicates Z: 17 14.975 2.055 0.057 0.929 1.000 1.000 CA 1.206 17 residues pruned to eliminate duplicates Z: 46 32.820 2.073 0.745 0.587 0.889 0.689 CB 1.400 46 residues pruned to eliminate duplicates Z: 25 13.899 1.751 0.774 0.411 0.792 0.417 CA 1.267 25 residues pruned to eliminate duplicates Z: 9 10.200 1.605 0.892 0.622 0.875 0.500 CA 1.210 Z: 90 47.397 2.021 0.761 0.582 0.921 0.629 CB 1.415 90 residues pruned to eliminate duplicates Z: 14 21.159 1.973 0.767 0.906 1.000 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 18 14.416 1.893 0.735 0.423 0.882 0.647 CB 1.308 18 residues pruned to eliminate duplicates Z: 12 17.973 2.059 0.923 0.878 0.727 0.545 CA 1.366 12 residues pruned to eliminate duplicates Z: 11 13.844 1.813 0.454 0.908 1.000 0.900 CA 1.180 11 residues pruned to eliminate duplicates Z: 13 17.447 2.090 0.513 0.835 1.000 0.833 CA 1.193 13 residues pruned to eliminate duplicates Z: 44 30.248 2.048 0.735 0.550 0.930 0.674 CB 1.329 44 residues pruned to eliminate duplicates Z: 35 28.698 1.924 0.926 0.549 0.941 0.529 CB 1.346 35 residues pruned to eliminate duplicates 7 0.783 1.519 0.578 0.130 0.500 0.333 CB 0.423 ? Z: 14 4.306 1.612 0.261 0.161 0.692 0.385 CB 1.285 14 residues pruned to eliminate duplicates Z: 15 13.630 2.052 0.106 0.863 1.000 0.929 CA 1.178 15 residues pruned to eliminate duplicates Z: 12 19.626 2.032 0.863 0.839 1.000 0.727 CB 1.167 12 residues pruned to eliminate duplicates Z: 20 38.508 2.100 1.153 0.939 1.000 0.474 CA 1.358 20 residues pruned to eliminate duplicates Z: 11 28.474 2.218 0.949 0.909 1.000 0.700 CA 1.478 11 residues pruned to eliminate duplicates Z: 14 24.472 2.046 0.784 0.884 1.000 0.615 CA 1.343 14 residues pruned to eliminate duplicates Z: 14 15.605 1.799 0.538 0.882 1.000 0.769 CB 1.132 14 residues pruned to eliminate duplicates Z: 27 27.895 2.080 0.745 0.879 0.962 0.731 CA 1.137 27 residues pruned to eliminate duplicates Z: 79 37.218 1.953 0.703 0.516 0.897 0.590 CB 1.389 78 residues pruned to eliminate duplicates Z: 61 35.706 1.946 0.754 0.602 0.933 0.633 CB 1.313 61 residues pruned to eliminate duplicates Z: 34 26.211 1.968 0.731 0.605 0.939 0.727 CA 1.290 34 residues pruned to eliminate duplicates Z: 9 17.406 2.130 0.698 0.823 1.000 0.750 CA 1.286 9 residues pruned to eliminate duplicates Z: 24 29.247 2.112 0.649 0.922 1.000 0.957 CA 1.232 24 residues pruned to eliminate duplicates Z: 32 20.838 1.750 0.653 0.494 0.871 0.581 CB 1.495 30 residues pruned to eliminate duplicates Z: 7 2.124 1.602 0.027 0.551 0.667 0.667 CB 0.752 Z: 8 3.301 1.535 0.464 0.286 0.714 0.571 CB 0.989 8 residues pruned to eliminate duplicates Z: 9 8.168 1.846 0.378 0.405 1.000 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 27 27.682 2.100 0.601 0.893 0.962 0.846 CA 1.205 27 residues pruned to eliminate duplicates Z: 7 2.942 1.660 -0.131 0.345 0.833 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 12 15.207 1.893 1.076 0.493 0.818 0.636 CA 1.437 12 residues pruned to eliminate duplicates Z: 8 6.153 1.874 0.525 0.380 0.714 0.429 N 1.295 8 residues pruned to eliminate duplicates Z: 6 5.072 1.190 1.402 0.809 0.800 0.400 C 0.758 Z: 10 18.131 2.149 0.572 0.926 1.000 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 3.586 1.715 0.695 0.280 0.667 0.444 CB 0.791 10 residues pruned to eliminate duplicates Z: 7 4.555 1.666 0.299 0.328 0.833 0.500 CA 1.246 7 residues pruned to eliminate duplicates Z: 12 17.822 1.769 0.709 0.912 1.000 0.909 CA 1.259 15 residues pruned to eliminate duplicates Z: 35 23.800 1.898 0.795 0.502 0.912 0.618 CA 1.312 35 residues pruned to eliminate duplicates Z: 12 24.446 2.168 0.861 0.909 0.909 0.727 CA 1.426 12 residues pruned to eliminate duplicates Z: 7 8.767 1.629 0.897 0.623 0.833 0.667 N 1.238 Z: 9 9.555 1.809 1.093 0.717 0.875 0.875 CB 0.838 9 residues pruned to eliminate duplicates Z: 22 18.418 1.960 0.861 0.593 0.857 0.667 CB 1.177 22 residues pruned to eliminate duplicates Z: 15 12.976 1.970 0.288 0.911 1.000 0.857 CA 0.969 15 residues pruned to eliminate duplicates Z: 8 3.522 1.550 -0.028 0.362 0.857 0.429 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 3.068 1.694 0.773 0.453 0.571 0.429 CB 0.709 Z: 34 30.862 2.057 0.755 0.661 0.939 0.727 CA 1.364 34 residues pruned to eliminate duplicates Z: 14 18.457 1.810 0.884 0.883 0.923 0.692 CA 1.176 14 residues pruned to eliminate duplicates Z: 63 30.027 1.886 0.722 0.548 0.935 0.677 CB 1.198 63 residues pruned to eliminate duplicates Z: 17 17.565 2.049 0.419 0.815 1.000 0.688 CA 1.149 17 residues pruned to eliminate duplicates Z: 21 16.970 1.961 0.715 0.388 0.900 0.550 CB 1.411 28 residues pruned to eliminate duplicates Z: 21 16.443 1.905 0.411 0.534 0.850 0.550 CB 1.556 21 residues pruned to eliminate duplicates Z: 21 10.937 1.823 0.746 0.310 0.800 0.300 CB 1.186 21 residues pruned to eliminate duplicates Z: 15 26.417 2.194 1.032 0.873 0.857 0.714 CB 1.346 15 residues pruned to eliminate duplicates Z: 9 2.990 1.569 0.205 0.184 0.875 0.375 CB 0.934 Z: 102 58.796 2.062 0.897 0.649 0.941 0.703 CB 1.384 102 residues pruned to eliminate duplicates Z: 24 20.054 1.930 0.955 0.488 0.870 0.652 CB 1.291 24 residues pruned to eliminate duplicates Z: 64 36.215 1.956 0.759 0.524 0.937 0.635 CA 1.383 64 residues pruned to eliminate duplicates Z: 38 19.414 1.875 0.500 0.541 0.946 0.649 CB 1.153 44 residues pruned to eliminate duplicates Z: 7 7.117 1.550 1.078 0.791 1.000 0.833 CB 0.699 Z: 43 23.414 1.818 0.643 0.458 0.905 0.619 CB 1.395 43 residues pruned to eliminate duplicates Z: 22 8.672 1.762 0.652 0.301 0.714 0.476 CB 1.136 22 residues pruned to eliminate duplicates Z: 13 9.658 1.620 0.817 0.789 0.667 0.333 CA 1.103 13 residues pruned to eliminate duplicates Z: 14 5.683 1.649 0.538 0.284 0.769 0.385 CB 1.030 14 residues pruned to eliminate duplicates Z: 13 17.984 2.028 0.930 0.562 0.917 0.667 CA 1.363 15 residues pruned to eliminate duplicates Z: 25 27.475 2.113 0.513 0.937 1.000 0.917 CA 1.221 25 residues pruned to eliminate duplicates Z: 6 6.288 1.351 0.872 0.783 1.000 0.800 C 0.867 Z: 22 14.538 1.745 0.435 0.583 0.857 0.667 CB 1.364 22 residues pruned to eliminate duplicates Z: 16 9.658 1.635 0.457 0.492 0.867 0.533 CB 1.217 Z: 39 32.075 2.024 0.898 0.643 0.895 0.447 CB 1.325 39 residues pruned to eliminate duplicates Z: 19 8.817 1.703 0.697 0.364 0.889 0.611 CB 0.937 16 residues pruned to eliminate duplicates Z: 17 23.375 1.941 0.835 0.910 1.000 0.750 CB 1.164 17 residues pruned to eliminate duplicates Z: 37 29.808 1.944 1.013 0.560 0.917 0.500 CA 1.306 36 residues pruned to eliminate duplicates Z: 11 11.456 1.781 0.856 0.606 1.000 0.700 CB 0.991 11 residues pruned to eliminate duplicates Z: 7 3.248 1.581 -0.096 0.379 1.000 0.667 CB 1.055 Z: 27 26.545 1.949 1.065 0.539 0.923 0.654 CB 1.349 27 residues pruned to eliminate duplicates Z: 61 37.543 2.026 0.931 0.549 0.917 0.583 CB 1.289 61 residues pruned to eliminate duplicates Z: 7 6.646 1.693 0.709 0.583 0.833 0.667 CA 1.039 Z: 8 5.820 1.355 0.489 0.535 1.000 0.286 N 1.053 Z: 9 6.736 1.662 0.613 0.673 0.750 0.750 CB 1.010 Z: 9 6.029 1.877 0.615 0.345 0.625 0.250 CB 1.332 9 residues pruned to eliminate duplicates Z: 6 4.261 1.481 0.376 0.669 1.000 0.600 N 0.800 7 1.453 1.342 -0.045 0.287 0.833 0.667 CB 0.706 ? Z: 20 19.699 2.042 0.473 0.905 1.000 0.895 CA 1.069 20 residues pruned to eliminate duplicates Z: 38 40.745 2.167 0.981 0.602 0.973 0.568 CB 1.456 38 residues pruned to eliminate duplicates Z: 6 13.446 1.641 1.260 0.833 1.000 1.000 CB 1.217 7 residues pruned to eliminate duplicates Z: 19 12.526 1.687 0.687 0.514 0.889 0.556 CB 1.151 19 residues pruned to eliminate duplicates Z: 15 25.856 2.184 1.019 0.925 1.000 0.500 CB 1.100 15 residues pruned to eliminate duplicates Z: 106 44.991 1.989 0.703 0.555 0.914 0.638 CB 1.343 112 residues pruned to eliminate duplicates Z: 11 22.201 1.861 1.378 0.806 1.000 0.800 CB 1.214 11 residues pruned to eliminate duplicates Z: 9 5.185 1.607 0.523 0.310 0.750 0.250 CB 1.233 7 residues pruned to eliminate duplicates Z: 7 5.546 1.307 0.323 0.802 1.000 0.333 N 1.006 Z: 8 3.637 1.488 0.375 0.492 0.714 0.286 CA 0.948 Z: 32 25.405 1.941 0.831 0.530 0.903 0.677 CB 1.380 32 residues pruned to eliminate duplicates Z: 6 5.992 1.661 0.080 0.858 1.000 1.000 CB 1.101 Z: 46 38.788 2.057 0.942 0.641 0.911 0.533 CB 1.392 46 residues pruned to eliminate duplicates 6 1.497 1.246 0.907 0.289 0.600 0.600 CB 0.595 ? 6 1.963 1.325 0.650 0.451 0.600 0.400 N 0.703 ? Z: 16 18.434 1.933 0.612 0.886 1.000 0.867 CA 1.102 16 residues pruned to eliminate duplicates Z: 18 15.393 1.978 0.900 0.400 0.824 0.588 CB 1.341 18 residues pruned to eliminate duplicates Z: 6 2.315 1.412 0.082 0.527 0.800 0.600 N 0.825 9 1.943 1.364 0.428 0.350 0.625 0.375 CB 0.664 ? Z: 74 43.476 2.025 0.751 0.550 0.959 0.658 CA 1.426 74 residues pruned to eliminate duplicates Z: 8 15.163 1.944 0.583 0.815 1.000 0.857 CB 1.417 8 residues pruned to eliminate duplicates Z: 31 18.362 1.951 0.523 0.564 0.833 0.667 CA 1.272 31 residues pruned to eliminate duplicates Z: 13 14.855 1.863 0.788 0.458 1.000 0.667 CB 1.344 13 residues pruned to eliminate duplicates Z: 6 2.714 1.382 0.800 0.351 0.600 0.400 C 0.956 Z: 121 62.166 2.048 0.901 0.615 0.933 0.625 CB 1.401 121 residues pruned to eliminate duplicates 8 1.940 1.425 0.211 0.273 1.000 0.571 CB 0.550 ? Z: 6 6.242 1.891 0.792 0.747 0.600 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 93 51.971 2.027 0.949 0.584 0.924 0.554 CB 1.369 93 residues pruned to eliminate duplicates Z: 8 2.236 1.390 0.168 0.309 0.571 0.286 O 1.125 Z: 20 31.413 2.082 0.725 0.931 1.000 0.947 CA 1.402 20 residues pruned to eliminate duplicates Z: 109 59.050 2.031 0.932 0.617 0.944 0.583 CB 1.372 109 residues pruned to eliminate duplicates Z: 6 2.804 1.670 -0.322 0.759 1.000 1.000 CA 0.879 Z: 34 30.281 2.026 0.807 0.595 0.909 0.727 CB 1.447 34 residues pruned to eliminate duplicates Z: 16 10.073 1.670 0.611 0.520 0.933 0.600 CB 1.016 15 residues pruned to eliminate duplicates Z: 9 3.392 1.504 0.319 0.594 0.875 0.750 N 0.631 Z: 51 38.363 2.044 0.930 0.575 0.980 0.580 CB 1.305 51 residues pruned to eliminate duplicates Z: 21 18.893 1.907 0.878 0.642 0.950 0.700 CA 1.088 21 residues pruned to eliminate duplicates Z: 20 19.321 1.997 0.843 0.681 0.895 0.684 CB 1.139 20 residues pruned to eliminate duplicates Z: 9 3.339 1.341 0.348 0.517 0.750 0.625 CB 0.856 Z: 9 7.046 1.611 0.801 0.306 0.750 0.375 CA 1.421 9 residues pruned to eliminate duplicates Z: 10 5.387 1.567 0.439 0.246 0.889 0.444 N 1.202 10 residues pruned to eliminate duplicates 6 1.037 1.332 0.009 0.328 1.000 0.400 CB 0.417 ? Z: 7 7.121 1.747 0.821 0.618 1.000 1.000 CB 0.818 Using tripeptides from previous cycle as seeds Z: 10 7.452 1.717 0.938 0.496 0.778 0.444 CB 0.964 Z: 6 2.902 1.195 0.680 0.423 1.000 0.800 N 0.701 6 residues pruned to eliminate duplicates Z: 10 8.598 1.733 0.798 0.665 0.889 0.556 CB 0.888 10 residues pruned to eliminate duplicates Z: 8 2.457 1.402 0.961 0.337 0.714 0.429 CB 0.565 5 residues pruned to eliminate duplicates Z: 6 4.420 1.492 0.599 0.450 0.800 0.600 CB 1.091 Z: 7 3.311 1.271 0.910 0.414 0.833 0.333 CA 0.731 13 residues pruned to eliminate duplicates 6 1.367 1.510 0.231 0.188 0.800 0.400 CB 0.597 ? Z: 6 6.040 1.579 0.739 0.412 1.000 0.600 CA 1.079 6 residues pruned to eliminate duplicates Z: 22 13.347 1.793 0.722 0.432 0.952 0.619 CB 1.064 22 residues pruned to eliminate duplicates Z: 20 12.421 1.880 0.659 0.497 0.895 0.632 CB 1.024 20 residues pruned to eliminate duplicates Z: 23 15.507 1.824 0.753 0.425 1.000 0.636 CB 1.117 23 residues pruned to eliminate duplicates Z: 14 8.059 1.847 0.586 0.525 0.846 0.538 CB 0.880 14 residues pruned to eliminate duplicates Z: 42 15.706 1.875 0.653 0.389 0.878 0.537 CB 1.014 42 residues pruned to eliminate duplicates Z: 17 8.924 1.879 0.590 0.399 0.812 0.688 CB 1.023 17 residues pruned to eliminate duplicates Z: 40 12.683 1.786 0.727 0.288 0.769 0.436 CB 1.087 40 residues pruned to eliminate duplicates Z: 21 8.843 1.780 0.555 0.350 0.850 0.450 CB 0.989 21 residues pruned to eliminate duplicates Z: 40 15.115 1.839 0.580 0.434 0.872 0.410 CB 1.022 40 residues pruned to eliminate duplicates Z: 33 13.143 1.782 0.529 0.427 0.812 0.438 CB 1.132 33 residues pruned to eliminate duplicates Z: 43 20.531 1.910 0.564 0.417 0.881 0.405 CB 1.313 43 residues pruned to eliminate duplicates Z: 15 5.951 1.782 0.634 0.335 0.786 0.429 CB 0.832 15 residues pruned to eliminate duplicates Z: 17 9.013 1.713 0.744 0.300 0.875 0.375 CB 1.078 17 residues pruned to eliminate duplicates Z: 22 12.031 1.828 0.589 0.362 0.905 0.333 CB 1.159 22 residues pruned to eliminate duplicates Z: 15 10.711 1.705 0.820 0.386 0.857 0.357 CB 1.215 15 residues pruned to eliminate duplicates Z: 12 8.608 1.863 0.745 0.397 0.818 0.455 CB 1.088 12 residues pruned to eliminate duplicates Z: 15 12.157 1.832 0.872 0.367 0.929 0.429 CB 1.176 15 residues pruned to eliminate duplicates Z: 36 15.047 1.783 0.606 0.398 0.829 0.571 CB 1.194 36 residues pruned to eliminate duplicates Z: 16 10.355 1.758 0.767 0.316 0.733 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 16 14.388 1.937 0.741 0.467 0.867 0.467 CA 1.314 16 residues pruned to eliminate duplicates Z: 13 11.061 1.816 0.696 0.457 0.833 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 13 11.700 1.848 0.897 0.400 0.833 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 34 28.596 2.075 0.719 0.542 0.879 0.576 CA 1.524 34 residues pruned to eliminate duplicates Z: 112 53.194 2.024 0.777 0.539 0.928 0.559 CA 1.457 112 residues pruned to eliminate duplicates Z: 16 10.929 1.827 0.697 0.358 0.867 0.533 CA 1.224 16 residues pruned to eliminate duplicates Z: 16 13.463 1.877 0.697 0.360 0.933 0.667 CB 1.360 16 residues pruned to eliminate duplicates Z: 26 10.931 1.869 0.583 0.337 0.840 0.440 CB 1.051 26 residues pruned to eliminate duplicates Z: 41 29.682 1.985 0.739 0.504 0.925 0.500 CB 1.463 41 residues pruned to eliminate duplicates Z: 37 26.735 2.074 0.612 0.522 0.889 0.556 CB 1.466 37 residues pruned to eliminate duplicates Z: 12 13.406 2.020 0.633 0.367 1.000 0.455 CB 1.413 12 residues pruned to eliminate duplicates Z: 72 48.143 2.125 0.825 0.557 0.958 0.676 CB 1.456 72 residues pruned to eliminate duplicates Z: 78 48.935 2.129 0.827 0.556 0.922 0.675 CA 1.472 78 residues pruned to eliminate duplicates Z: 35 31.755 2.082 0.858 0.561 0.882 0.618 CB 1.504 35 residues pruned to eliminate duplicates Z: 136 60.242 2.066 0.783 0.559 0.926 0.652 CB 1.436 136 residues pruned to eliminate duplicates Z: 25 27.311 2.091 0.817 0.591 0.917 0.583 CB 1.467 25 residues pruned to eliminate duplicates Z: 25 31.014 2.161 0.806 0.640 0.958 0.542 CA 1.485 25 residues pruned to eliminate duplicates Z: 34 30.513 2.118 0.777 0.487 0.939 0.576 CB 1.523 34 residues pruned to eliminate duplicates Z: 24 29.427 2.177 0.709 0.645 1.000 0.783 CA 1.440 24 residues pruned to eliminate duplicates Z: 63 33.478 2.009 0.743 0.469 0.855 0.613 CB 1.466 63 residues pruned to eliminate duplicates Z: 25 29.773 2.142 0.667 0.648 1.000 0.708 CA 1.483 25 residues pruned to eliminate duplicates Z: 34 28.089 2.106 0.624 0.549 0.939 0.667 CA 1.450 34 residues pruned to eliminate duplicates Z: 126 55.531 2.082 0.723 0.544 0.928 0.696 CA 1.429 126 residues pruned to eliminate duplicates Z: 51 31.544 2.035 0.733 0.461 0.920 0.600 CA 1.431 51 residues pruned to eliminate duplicates Z: 121 54.235 2.070 0.738 0.556 0.925 0.667 CB 1.409 121 residues pruned to eliminate duplicates Z: 110 49.147 2.019 0.727 0.531 0.927 0.661 CB 1.414 110 residues pruned to eliminate duplicates Z: 27 26.146 2.085 0.709 0.598 0.923 0.615 CA 1.421 27 residues pruned to eliminate duplicates Z: 47 33.899 2.009 0.783 0.496 0.957 0.739 CA 1.465 47 residues pruned to eliminate duplicates Z: 141 60.153 2.074 0.757 0.549 0.921 0.686 CA 1.443 141 residues pruned to eliminate duplicates Z: 93 47.008 2.093 0.757 0.561 0.891 0.641 CA 1.409 93 residues pruned to eliminate duplicates Z: 117 58.082 2.102 0.854 0.545 0.914 0.647 CA 1.450 117 residues pruned to eliminate duplicates Z: 100 48.563 2.075 0.802 0.520 0.909 0.586 CB 1.408 100 residues pruned to eliminate duplicates Z: 42 27.648 1.972 0.758 0.457 0.951 0.585 CA 1.369 42 residues pruned to eliminate duplicates Z: 94 44.602 2.056 0.746 0.537 0.903 0.677 CB 1.376 94 residues pruned to eliminate duplicates Z: 48 34.393 2.096 0.803 0.532 0.894 0.745 CB 1.440 48 residues pruned to eliminate duplicates Z: 85 48.619 2.100 0.778 0.555 0.917 0.690 CB 1.469 85 residues pruned to eliminate duplicates Z: 41 28.280 2.031 0.675 0.490 0.950 0.575 CB 1.397 41 residues pruned to eliminate duplicates Z: 38 28.649 1.960 0.933 0.507 0.892 0.703 CB 1.385 38 residues pruned to eliminate duplicates Z: 75 39.021 1.965 0.771 0.554 0.905 0.568 CB 1.366 75 residues pruned to eliminate duplicates Z: 97 51.381 2.099 0.767 0.558 0.938 0.677 CB 1.426 97 residues pruned to eliminate duplicates Z: 70 40.213 2.079 0.802 0.520 0.870 0.652 CB 1.456 70 residues pruned to eliminate duplicates Z: 21 14.312 1.867 0.794 0.322 0.900 0.700 CB 1.291 21 residues pruned to eliminate duplicates Z: 132 58.505 2.064 0.808 0.560 0.916 0.672 CB 1.410 132 residues pruned to eliminate duplicates Z: 36 30.189 2.153 0.781 0.583 0.886 0.771 CA 1.387 36 residues pruned to eliminate duplicates Z: 36 33.267 2.179 0.725 0.589 0.943 0.771 CA 1.457 36 residues pruned to eliminate duplicates Z: 79 45.121 1.982 0.902 0.566 0.885 0.731 CB 1.437 79 residues pruned to eliminate duplicates Z: 76 44.234 2.099 0.758 0.598 0.933 0.733 CA 1.350 76 residues pruned to eliminate duplicates Z: 83 41.517 2.046 0.732 0.560 0.915 0.671 CA 1.334 83 residues pruned to eliminate duplicates Z: 48 34.129 2.130 0.721 0.548 0.894 0.766 CA 1.451 48 residues pruned to eliminate duplicates Z: 72 49.518 2.140 0.857 0.567 0.944 0.718 CA 1.470 72 residues pruned to eliminate duplicates Z: 71 47.869 2.127 0.763 0.643 0.943 0.643 CA 1.416 71 residues pruned to eliminate duplicates Z: 48 35.739 2.119 0.811 0.536 0.894 0.617 CB 1.468 48 residues pruned to eliminate duplicates Z: 101 45.459 1.990 0.808 0.541 0.870 0.560 CB 1.396 101 residues pruned to eliminate duplicates Z: 98 55.434 2.056 0.915 0.568 0.918 0.732 CB 1.459 98 residues pruned to eliminate duplicates Z: 71 42.192 2.070 0.729 0.586 0.900 0.671 CA 1.442 71 residues pruned to eliminate duplicates Z: 38 34.116 2.128 0.937 0.567 0.919 0.595 CA 1.388 38 residues pruned to eliminate duplicates Z: 43 35.167 2.077 0.999 0.583 0.929 0.548 CB 1.300 43 residues pruned to eliminate duplicates Z: 38 38.172 2.133 0.926 0.578 0.973 0.568 CB 1.456 38 residues pruned to eliminate duplicates Z: 64 40.394 2.036 0.839 0.566 0.905 0.492 CB 1.409 64 residues pruned to eliminate duplicates Z: 75 44.990 2.071 0.884 0.563 0.892 0.662 CB 1.414 75 residues pruned to eliminate duplicates Z: 48 43.643 2.133 1.009 0.602 0.936 0.617 CB 1.440 48 residues pruned to eliminate duplicates Z: 32 35.867 2.125 1.041 0.631 0.903 0.581 CB 1.454 32 residues pruned to eliminate duplicates Z: 74 45.096 2.015 0.968 0.554 0.918 0.575 CB 1.375 74 residues pruned to eliminate duplicates Z: 84 48.988 2.080 0.922 0.500 0.916 0.639 CA 1.468 84 residues pruned to eliminate duplicates Z: 37 35.333 2.127 0.957 0.599 0.917 0.611 CB 1.404 37 residues pruned to eliminate duplicates Z: 76 44.483 2.071 0.866 0.537 0.920 0.627 CB 1.394 76 residues pruned to eliminate duplicates Z: 77 48.025 2.091 0.821 0.589 0.947 0.618 CB 1.402 77 residues pruned to eliminate duplicates Z: 39 39.701 2.171 0.981 0.607 0.921 0.579 CA 1.469 39 residues pruned to eliminate duplicates Z: 70 47.885 2.129 0.867 0.552 0.928 0.652 CB 1.486 70 residues pruned to eliminate duplicates Z: 37 35.457 2.144 0.980 0.567 0.917 0.556 CB 1.423 37 residues pruned to eliminate duplicates Z: 47 34.886 2.104 0.871 0.529 0.913 0.630 CB 1.391 47 residues pruned to eliminate duplicates Z: 40 35.562 2.129 0.950 0.549 0.923 0.564 CB 1.417 40 residues pruned to eliminate duplicates Z: 51 37.279 2.062 0.977 0.565 0.920 0.580 CB 1.320 51 residues pruned to eliminate duplicates Z: 62 37.814 2.071 0.840 0.558 0.902 0.541 CB 1.332 62 residues pruned to eliminate duplicates Z: 84 49.353 2.094 0.831 0.537 0.928 0.602 CB 1.469 84 residues pruned to eliminate duplicates Z: 15 12.630 1.963 0.873 0.446 0.714 0.571 CA 1.359 15 residues pruned to eliminate duplicates Z: 65 46.449 1.966 1.025 0.580 0.953 0.500 CB 1.417 65 residues pruned to eliminate duplicates Z: 64 42.490 2.087 0.898 0.589 0.889 0.587 CB 1.396 64 residues pruned to eliminate duplicates Z: 40 34.362 2.132 0.899 0.579 0.923 0.564 CB 1.364 40 residues pruned to eliminate duplicates Z: 84 50.818 2.107 0.829 0.553 0.928 0.639 CA 1.481 84 residues pruned to eliminate duplicates Z: 85 47.023 2.058 0.891 0.550 0.893 0.607 CB 1.407 85 residues pruned to eliminate duplicates Z: 44 24.477 1.989 0.657 0.498 0.907 0.581 CA 1.252 44 residues pruned to eliminate duplicates Z: 37 24.630 2.026 0.587 0.610 0.917 0.556 CA 1.255 37 residues pruned to eliminate duplicates Z: 38 28.452 1.995 0.652 0.665 0.973 0.568 CA 1.251 38 residues pruned to eliminate duplicates Z: 36 25.147 2.025 0.631 0.627 0.914 0.629 CA 1.249 36 residues pruned to eliminate duplicates Z: 60 34.742 2.004 0.776 0.563 0.932 0.644 CB 1.282 60 residues pruned to eliminate duplicates Z: 37 33.226 2.070 0.854 0.619 0.917 0.611 CA 1.406 37 residues pruned to eliminate duplicates Z: 25 19.911 1.976 0.558 0.539 0.958 0.417 CB 1.326 25 residues pruned to eliminate duplicates Z: 38 24.285 2.034 0.563 0.579 0.892 0.568 CA 1.304 38 residues pruned to eliminate duplicates Z: 55 33.170 1.987 0.728 0.545 0.926 0.648 CA 1.359 55 residues pruned to eliminate duplicates Z: 54 35.136 2.014 0.670 0.593 0.943 0.679 CA 1.392 54 residues pruned to eliminate duplicates Z: 33 31.233 2.070 0.686 0.641 1.000 0.594 CA 1.387 33 residues pruned to eliminate duplicates Z: 103 47.262 1.988 0.769 0.522 0.941 0.647 CA 1.384 103 residues pruned to eliminate duplicates Z: 38 30.489 2.031 0.806 0.600 0.946 0.676 CA 1.313 38 residues pruned to eliminate duplicates Z: 59 34.524 1.973 0.730 0.577 0.914 0.638 CA 1.350 59 residues pruned to eliminate duplicates Z: 39 26.670 1.989 0.798 0.595 0.947 0.711 CA 1.165 39 residues pruned to eliminate duplicates Z: 77 37.905 1.994 0.738 0.534 0.895 0.658 CB 1.356 77 residues pruned to eliminate duplicates Z: 58 39.814 1.965 0.896 0.554 0.947 0.632 CA 1.418 58 residues pruned to eliminate duplicates Z: 62 38.256 1.960 0.782 0.598 0.967 0.639 CB 1.320 62 residues pruned to eliminate duplicates Z: 58 30.195 1.936 0.719 0.511 0.877 0.561 CB 1.355 58 residues pruned to eliminate duplicates Z: 64 41.112 1.977 0.856 0.585 0.921 0.667 CA 1.413 64 residues pruned to eliminate duplicates Z: 76 48.184 2.093 0.802 0.610 0.947 0.680 CB 1.403 76 residues pruned to eliminate duplicates Z: 61 38.377 1.997 0.834 0.601 0.933 0.700 CB 1.317 61 residues pruned to eliminate duplicates Z: 56 40.049 2.008 0.793 0.635 0.945 0.745 CA 1.398 56 residues pruned to eliminate duplicates Z: 48 30.542 1.938 0.828 0.524 0.957 0.532 CB 1.283 48 residues pruned to eliminate duplicates Z: 47 29.658 1.890 0.865 0.599 0.913 0.739 CB 1.236 47 residues pruned to eliminate duplicates Z: 98 42.429 1.967 0.826 0.512 0.897 0.557 CB 1.322 98 residues pruned to eliminate duplicates Z: 41 30.849 2.023 0.736 0.566 0.950 0.700 CA 1.372 41 residues pruned to eliminate duplicates Z: 58 35.770 2.005 0.809 0.552 0.895 0.684 CB 1.387 58 residues pruned to eliminate duplicates Z: 42 28.903 1.981 0.782 0.571 0.878 0.659 CB 1.360 42 residues pruned to eliminate duplicates Z: 38 32.597 2.075 0.854 0.642 0.919 0.703 CB 1.328 38 residues pruned to eliminate duplicates Z: 32 33.229 2.076 0.853 0.662 0.968 0.774 CA 1.380 32 residues pruned to eliminate duplicates Z: 34 31.575 2.083 0.741 0.689 0.970 0.667 CA 1.315 34 residues pruned to eliminate duplicates Z: 55 31.983 1.955 0.814 0.547 0.870 0.667 CB 1.347 55 residues pruned to eliminate duplicates Z: 21 21.120 2.067 0.890 0.578 0.850 0.550 CA 1.319 21 residues pruned to eliminate duplicates Z: 37 29.786 2.033 0.724 0.631 0.944 0.694 CA 1.326 37 residues pruned to eliminate duplicates Z: 83 40.166 2.024 0.721 0.548 0.902 0.598 CA 1.347 83 residues pruned to eliminate duplicates Z: 54 33.665 2.038 0.754 0.522 0.887 0.623 CA 1.428 54 residues pruned to eliminate duplicates Z: 47 30.264 2.026 0.700 0.528 0.935 0.565 CA 1.349 47 residues pruned to eliminate duplicates Z: 66 43.305 2.055 0.856 0.640 0.908 0.738 CA 1.362 66 residues pruned to eliminate duplicates Z: 27 40.328 2.136 1.089 0.726 0.962 0.769 CB 1.504 27 residues pruned to eliminate duplicates Z: 62 33.095 2.022 0.618 0.498 0.902 0.639 CA 1.440 62 residues pruned to eliminate duplicates Z: 48 30.624 2.011 0.687 0.536 0.936 0.638 CA 1.357 48 residues pruned to eliminate duplicates Z: 37 32.096 2.079 0.814 0.599 0.889 0.694 CA 1.452 37 residues pruned to eliminate duplicates Z: 51 34.529 2.017 0.825 0.552 0.920 0.580 CB 1.370 51 residues pruned to eliminate duplicates Z: 48 32.218 2.029 0.819 0.505 0.894 0.596 CB 1.417 48 residues pruned to eliminate duplicates Z: 60 36.515 2.021 0.753 0.511 0.949 0.593 CA 1.398 60 residues pruned to eliminate duplicates Z: 55 36.962 2.030 0.786 0.521 0.944 0.685 CB 1.439 55 residues pruned to eliminate duplicates Z: 34 33.115 2.092 0.844 0.669 0.939 0.818 CA 1.360 34 residues pruned to eliminate duplicates Z: 40 29.408 2.010 0.758 0.572 0.923 0.641 CB 1.347 40 residues pruned to eliminate duplicates Z: 26 35.471 2.093 0.960 0.745 1.000 0.920 CA 1.389 26 residues pruned to eliminate duplicates Z: 41 25.530 2.016 0.692 0.478 0.925 0.525 CA 1.307 41 residues pruned to eliminate duplicates Z: 30 35.067 2.080 0.980 0.658 0.931 0.793 CA 1.466 30 residues pruned to eliminate duplicates Z: 37 28.208 1.985 0.877 0.544 0.889 0.722 CA 1.359 37 residues pruned to eliminate duplicates Z: 46 27.250 2.017 0.726 0.504 0.911 0.578 CB 1.275 46 residues pruned to eliminate duplicates Z: 45 30.139 2.030 0.754 0.526 0.909 0.636 CB 1.369 45 residues pruned to eliminate duplicates Z: 62 36.522 2.020 0.822 0.521 0.934 0.590 CB 1.332 62 residues pruned to eliminate duplicates Z: 55 30.395 1.997 0.681 0.515 0.907 0.519 CB 1.339 55 residues pruned to eliminate duplicates Z: 42 34.968 2.065 0.815 0.562 0.976 0.610 CB 1.406 42 residues pruned to eliminate duplicates Z: 26 37.656 2.153 1.077 0.718 1.000 0.800 CB 1.383 26 residues pruned to eliminate duplicates Z: 32 30.371 2.048 0.951 0.647 0.903 0.645 CB 1.318 32 residues pruned to eliminate duplicates Z: 28 39.368 2.101 1.109 0.718 0.963 0.741 CB 1.458 28 residues pruned to eliminate duplicates Z: 66 32.549 1.960 0.692 0.471 0.923 0.508 CA 1.357 66 residues pruned to eliminate duplicates Z: 45 34.364 2.049 0.815 0.538 0.977 0.659 CA 1.374 45 residues pruned to eliminate duplicates Z: 46 34.306 2.054 0.809 0.538 0.933 0.644 CB 1.420 46 residues pruned to eliminate duplicates Z: 65 38.168 1.986 0.803 0.488 0.938 0.453 CB 1.439 65 residues pruned to eliminate duplicates Z: 44 34.090 2.077 0.864 0.535 0.930 0.651 CA 1.395 44 residues pruned to eliminate duplicates Z: 8 4.347 1.919 0.222 0.403 0.714 0.286 CB 1.086 8 residues pruned to eliminate duplicates Z: 18 11.714 2.006 0.646 0.284 0.882 0.412 CB 1.243 18 residues pruned to eliminate duplicates Z: 45 34.374 2.047 0.896 0.535 0.909 0.568 CB 1.419 45 residues pruned to eliminate duplicates Z: 43 17.222 1.844 0.501 0.313 0.857 0.286 CA 1.378 43 residues pruned to eliminate duplicates Z: 43 36.687 2.088 0.912 0.545 0.952 0.595 CB 1.425 43 residues pruned to eliminate duplicates Z: 17 9.977 1.919 0.861 0.345 0.688 0.438 CB 1.203 17 residues pruned to eliminate duplicates Z: 44 28.835 1.991 0.847 0.509 0.884 0.628 CB 1.341 44 residues pruned to eliminate duplicates Z: 11 10.009 1.894 0.624 0.347 1.000 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 16 20.355 1.981 0.991 0.480 0.933 0.600 CA 1.457 16 residues pruned to eliminate duplicates Z: 29 16.224 1.880 0.737 0.329 0.857 0.393 CB 1.321 29 residues pruned to eliminate duplicates Z: 16 16.040 1.943 0.845 0.490 0.867 0.667 CA 1.346 16 residues pruned to eliminate duplicates Z: 45 37.640 2.039 1.053 0.548 0.909 0.591 CA 1.423 45 residues pruned to eliminate duplicates Z: 12 9.935 1.880 1.079 0.231 0.818 0.455 CB 1.281 12 residues pruned to eliminate duplicates Z: 31 14.772 1.785 0.669 0.292 0.900 0.367 CB 1.271 31 residues pruned to eliminate duplicates Z: 11 8.664 1.868 0.990 0.238 0.800 0.200 CB 1.248 11 residues pruned to eliminate duplicates Z: 101 53.411 2.066 0.805 0.595 0.920 0.710 CA 1.422 101 residues pruned to eliminate duplicates Z: 27 10.968 1.701 0.664 0.332 0.846 0.500 CB 1.080 27 residues pruned to eliminate duplicates Z: 17 16.020 1.820 1.167 0.487 0.875 0.625 CA 1.175 17 residues pruned to eliminate duplicates Z: 136 53.529 1.999 0.691 0.587 0.881 0.704 CB 1.422 136 residues pruned to eliminate duplicates Z: 34 19.507 1.826 0.908 0.403 0.879 0.515 CB 1.229 34 residues pruned to eliminate duplicates Z: 52 33.153 1.967 0.700 0.628 0.882 0.667 CB 1.395 52 residues pruned to eliminate duplicates Z: 29 19.954 1.882 0.844 0.379 0.893 0.464 CA 1.385 29 residues pruned to eliminate duplicates Z: 14 6.994 1.698 0.624 0.351 0.769 0.385 CB 1.075 14 residues pruned to eliminate duplicates Z: 51 33.401 2.023 0.836 0.617 0.860 0.700 CA 1.324 51 residues pruned to eliminate duplicates Z: 24 17.137 1.772 0.903 0.467 0.870 0.609 CB 1.260 24 residues pruned to eliminate duplicates Z: 22 11.278 1.844 0.703 0.413 0.810 0.571 CB 1.060 22 residues pruned to eliminate duplicates Z: 19 8.012 1.639 0.686 0.383 0.833 0.333 CB 0.929 19 residues pruned to eliminate duplicates Z: 14 6.456 1.707 0.565 0.343 0.846 0.462 CB 0.940 14 residues pruned to eliminate duplicates Z: 21 16.044 1.838 0.905 0.409 0.900 0.600 CB 1.253 21 residues pruned to eliminate duplicates Z: 138 67.359 2.094 0.821 0.627 0.956 0.723 CB 1.401 138 residues pruned to eliminate duplicates Z: 111 55.832 2.016 0.823 0.612 0.973 0.691 CB 1.339 111 residues pruned to eliminate duplicates Z: 95 56.657 2.073 0.867 0.655 0.936 0.723 CA 1.395 95 residues pruned to eliminate duplicates Z: 90 54.892 2.095 0.865 0.674 0.921 0.618 CB 1.377 90 residues pruned to eliminate duplicates Z: 111 58.111 2.069 0.835 0.628 0.927 0.700 CB 1.396 111 residues pruned to eliminate duplicates Z: 126 56.696 2.030 0.728 0.617 0.936 0.680 CA 1.383 126 residues pruned to eliminate duplicates Z: 98 50.812 2.070 0.807 0.624 0.897 0.670 CA 1.369 98 residues pruned to eliminate duplicates Z: 103 53.813 2.073 0.806 0.635 0.922 0.627 CA 1.361 103 residues pruned to eliminate duplicates Z: 95 52.570 2.075 0.819 0.646 0.926 0.691 CB 1.355 95 residues pruned to eliminate duplicates Z: 92 51.830 2.080 0.768 0.650 0.923 0.659 CA 1.392 92 residues pruned to eliminate duplicates Z: 103 53.715 2.070 0.817 0.632 0.902 0.627 CB 1.384 103 residues pruned to eliminate duplicates Z: 52 35.349 2.021 0.839 0.633 0.882 0.608 CB 1.332 52 residues pruned to eliminate duplicates Z: 102 59.452 2.068 0.837 0.654 0.960 0.614 CB 1.404 102 residues pruned to eliminate duplicates Z: 96 57.106 2.055 0.918 0.650 0.926 0.653 CB 1.395 96 residues pruned to eliminate duplicates Z: 95 56.123 2.086 0.856 0.652 0.926 0.649 CB 1.403 95 residues pruned to eliminate duplicates Z: 86 58.244 2.106 0.932 0.679 0.941 0.682 CB 1.399 86 residues pruned to eliminate duplicates Z: 86 51.159 2.076 0.912 0.645 0.906 0.706 CB 1.348 86 residues pruned to eliminate duplicates Z: 101 54.794 2.067 0.829 0.631 0.930 0.660 CB 1.378 101 residues pruned to eliminate duplicates Z: 47 43.923 2.044 0.973 0.665 0.957 0.457 CB 1.440 47 residues pruned to eliminate duplicates Z: 118 56.516 2.008 0.887 0.614 0.923 0.658 CB 1.341 118 residues pruned to eliminate duplicates Z: 70 47.805 2.066 0.909 0.622 0.928 0.652 CB 1.402 70 residues pruned to eliminate duplicates Z: 103 53.520 2.034 0.851 0.593 0.951 0.588 CB 1.355 103 residues pruned to eliminate duplicates Z: 75 46.644 2.061 0.860 0.623 0.905 0.649 CB 1.391 75 residues pruned to eliminate duplicates Z: 65 45.322 2.028 1.059 0.589 0.906 0.422 CB 1.376 65 residues pruned to eliminate duplicates Z: 99 53.883 2.057 0.874 0.631 0.918 0.612 CB 1.359 99 residues pruned to eliminate duplicates Z: 79 57.540 2.086 1.053 0.660 0.936 0.577 CB 1.401 79 residues pruned to eliminate duplicates Z: 85 60.780 2.113 0.952 0.687 0.940 0.643 CB 1.441 85 residues pruned to eliminate duplicates Z: 73 47.580 2.124 0.791 0.610 0.931 0.625 CB 1.427 73 residues pruned to eliminate duplicates Z: 81 54.010 2.088 0.838 0.653 0.950 0.625 CA 1.436 81 residues pruned to eliminate duplicates Z: 107 55.315 2.030 0.870 0.632 0.943 0.632 CB 1.326 107 residues pruned to eliminate duplicates Z: 97 50.726 2.048 0.902 0.602 0.875 0.542 CB 1.378 97 residues pruned to eliminate duplicates Z: 66 39.329 2.029 0.817 0.586 0.923 0.677 CB 1.320 66 residues pruned to eliminate duplicates Z: 94 55.144 2.053 0.962 0.634 0.935 0.613 CB 1.338 94 residues pruned to eliminate duplicates Z: 14 18.335 2.001 1.118 0.459 0.846 0.769 CA 1.478 14 residues pruned to eliminate duplicates Z: 102 54.072 2.030 0.912 0.602 0.931 0.644 CB 1.351 102 residues pruned to eliminate duplicates Z: 94 58.061 2.079 0.927 0.655 0.946 0.634 CB 1.376 94 residues pruned to eliminate duplicates Z: 106 54.175 2.037 0.881 0.596 0.914 0.610 CB 1.378 106 residues pruned to eliminate duplicates Z: 47 38.552 1.993 0.982 0.651 0.913 0.435 CB 1.369 47 residues pruned to eliminate duplicates Z: 94 57.445 2.071 0.918 0.650 0.925 0.613 CB 1.410 94 residues pruned to eliminate duplicates Z: 106 52.410 2.028 0.794 0.629 0.895 0.667 CB 1.391 106 residues pruned to eliminate duplicates Z: 137 61.987 2.005 0.840 0.602 0.919 0.603 CB 1.423 137 residues pruned to eliminate duplicates Z: 83 41.542 1.980 0.666 0.566 0.927 0.659 CB 1.408 83 residues pruned to eliminate duplicates Z: 94 49.990 2.030 0.863 0.623 0.892 0.516 CB 1.368 94 residues pruned to eliminate duplicates Z: 116 49.754 1.996 0.868 0.567 0.904 0.548 CB 1.289 116 residues pruned to eliminate duplicates Z: 101 56.587 2.067 0.957 0.615 0.930 0.560 CB 1.349 101 residues pruned to eliminate duplicates Z: 50 37.207 2.069 0.873 0.638 0.898 0.673 CB 1.342 50 residues pruned to eliminate duplicates Z: 104 56.016 2.043 0.898 0.615 0.951 0.553 CB 1.343 104 residues pruned to eliminate duplicates Z: 57 39.250 2.058 0.841 0.630 0.946 0.607 CB 1.294 57 residues pruned to eliminate duplicates Z: 40 26.251 1.978 0.673 0.603 0.872 0.692 CB 1.321 40 residues pruned to eliminate duplicates Z: 72 42.292 2.062 0.848 0.590 0.915 0.732 CB 1.320 72 residues pruned to eliminate duplicates Z: 61 44.705 2.101 0.905 0.584 0.967 0.717 CB 1.376 61 residues pruned to eliminate duplicates Z: 83 57.245 2.087 0.950 0.676 0.951 0.622 CB 1.388 83 residues pruned to eliminate duplicates Z: 125 60.246 2.015 0.940 0.600 0.927 0.621 CB 1.357 125 residues pruned to eliminate duplicates Z: 122 57.014 2.030 0.911 0.594 0.926 0.603 CB 1.320 122 residues pruned to eliminate duplicates Z: 57 42.056 2.100 0.914 0.632 0.929 0.643 CB 1.330 57 residues pruned to eliminate duplicates Z: 70 43.701 2.047 0.867 0.601 0.971 0.725 CB 1.287 70 residues pruned to eliminate duplicates Z: 54 42.772 2.082 0.921 0.676 0.943 0.736 CB 1.324 54 residues pruned to eliminate duplicates Z: 128 60.087 2.005 0.885 0.605 0.929 0.583 CB 1.374 128 residues pruned to eliminate duplicates Z: 103 58.086 2.074 0.876 0.654 0.941 0.657 CB 1.361 103 residues pruned to eliminate duplicates Z: 52 40.664 2.086 0.876 0.653 0.922 0.706 CB 1.370 52 residues pruned to eliminate duplicates Z: 67 46.701 2.071 0.974 0.601 0.955 0.712 CB 1.338 67 residues pruned to eliminate duplicates Z: 130 56.981 2.010 0.841 0.589 0.907 0.597 CB 1.372 130 residues pruned to eliminate duplicates Z: 91 60.934 2.090 1.019 0.651 0.956 0.556 CB 1.383 91 residues pruned to eliminate duplicates Z: 94 49.502 2.037 0.981 0.590 0.914 0.548 CB 1.277 94 residues pruned to eliminate duplicates Z: 99 55.997 2.016 0.983 0.613 0.939 0.602 CA 1.354 99 residues pruned to eliminate duplicates Z: 103 58.410 2.045 0.949 0.631 0.951 0.539 CB 1.350 103 residues pruned to eliminate duplicates Z: 107 57.569 2.028 0.986 0.620 0.915 0.632 CB 1.354 107 residues pruned to eliminate duplicates Z: 94 54.869 2.084 0.945 0.632 0.914 0.602 CB 1.356 94 residues pruned to eliminate duplicates Z: 59 40.484 2.029 0.861 0.617 0.966 0.638 CB 1.306 59 residues pruned to eliminate duplicates Z: 42 39.273 2.103 0.853 0.660 0.976 0.683 CB 1.391 42 residues pruned to eliminate duplicates Z: 99 58.526 2.060 0.923 0.649 0.980 0.612 CB 1.327 99 residues pruned to eliminate duplicates Z: 102 55.641 2.053 0.868 0.622 0.921 0.624 CB 1.398 102 residues pruned to eliminate duplicates Z: 107 58.647 2.040 0.948 0.602 0.953 0.660 CB 1.365 107 residues pruned to eliminate duplicates Z: 22 16.744 1.895 0.605 0.566 0.905 0.571 CB 1.246 22 residues pruned to eliminate duplicates Z: 26 18.194 1.913 0.670 0.517 0.920 0.560 CB 1.218 26 residues pruned to eliminate duplicates Z: 78 55.950 2.104 1.024 0.633 0.935 0.636 CB 1.413 78 residues pruned to eliminate duplicates Z: 95 58.118 2.067 1.000 0.639 0.926 0.596 CB 1.375 95 residues pruned to eliminate duplicates Z: 58 39.085 2.037 0.926 0.605 0.965 0.684 CB 1.238 58 residues pruned to eliminate duplicates Z: 135 60.431 2.008 0.977 0.573 0.933 0.530 CB 1.314 135 residues pruned to eliminate duplicates Z: 46 40.403 2.127 1.060 0.659 0.911 0.689 CB 1.301 46 residues pruned to eliminate duplicates Z: 105 57.834 2.039 0.928 0.628 0.933 0.596 CB 1.370 105 residues pruned to eliminate duplicates Z: 101 61.547 2.049 1.032 0.635 0.960 0.580 CB 1.357 101 residues pruned to eliminate duplicates Z: 99 57.442 2.067 0.924 0.641 0.959 0.612 CB 1.333 99 residues pruned to eliminate duplicates Z: 33 18.016 1.884 0.620 0.485 0.875 0.656 CB 1.210 33 residues pruned to eliminate duplicates Z: 112 58.182 2.032 0.937 0.603 0.928 0.577 CB 1.371 112 residues pruned to eliminate duplicates Z: 98 59.002 2.073 0.978 0.651 0.948 0.567 CB 1.339 98 residues pruned to eliminate duplicates Z: 125 62.354 2.024 0.865 0.606 0.935 0.677 CB 1.433 125 residues pruned to eliminate duplicates Z: 128 60.567 2.018 0.870 0.605 0.937 0.591 CB 1.376 128 residues pruned to eliminate duplicates Z: 16 9.071 1.699 0.419 0.437 0.800 0.533 CB 1.297 16 residues pruned to eliminate duplicates Z: 43 29.876 1.985 0.886 0.572 0.976 0.643 CB 1.176 43 residues pruned to eliminate duplicates Z: 46 21.880 1.815 0.586 0.445 0.867 0.622 CA 1.385 46 residues pruned to eliminate duplicates Z: 15 13.572 1.787 0.843 0.455 0.857 0.500 CB 1.345 15 residues pruned to eliminate duplicates Z: 16 14.296 1.820 0.872 0.408 0.867 0.533 CB 1.377 16 residues pruned to eliminate duplicates Z: 58 29.812 1.889 0.635 0.535 0.895 0.579 CB 1.380 58 residues pruned to eliminate duplicates Z: 87 47.333 1.946 0.862 0.577 0.988 0.593 CB 1.324 87 residues pruned to eliminate duplicates Z: 62 26.302 1.836 0.723 0.502 0.836 0.639 CB 1.271 62 residues pruned to eliminate duplicates Z: 26 16.276 1.852 0.508 0.487 0.840 0.640 CA 1.406 26 residues pruned to eliminate duplicates Z: 28 18.712 1.794 0.519 0.492 0.926 0.593 CA 1.440 28 residues pruned to eliminate duplicates Z: 33 20.207 1.700 0.667 0.454 0.969 0.625 CA 1.365 33 residues pruned to eliminate duplicates Z: 34 21.400 1.839 0.691 0.506 0.848 0.667 CB 1.403 34 residues pruned to eliminate duplicates Z: 14 7.779 1.691 0.567 0.236 0.846 0.462 CA 1.307 14 residues pruned to eliminate duplicates Z: 34 19.503 1.743 0.789 0.446 0.848 0.485 CA 1.356 34 residues pruned to eliminate duplicates Z: 31 18.519 1.802 0.605 0.456 0.867 0.567 CA 1.410 31 residues pruned to eliminate duplicates Z: 30 18.648 1.749 0.529 0.473 0.897 0.655 CA 1.484 30 residues pruned to eliminate duplicates Z: 42 20.023 1.794 0.515 0.457 0.878 0.610 CB 1.369 42 residues pruned to eliminate duplicates Z: 30 16.153 1.820 0.479 0.460 0.862 0.621 CA 1.347 30 residues pruned to eliminate duplicates Z: 30 19.228 1.758 0.580 0.456 0.931 0.621 CA 1.445 30 residues pruned to eliminate duplicates Z: 31 17.582 1.820 0.465 0.452 0.900 0.633 CB 1.405 31 residues pruned to eliminate duplicates Z: 89 44.414 1.977 0.755 0.554 0.932 0.682 CB 1.390 89 residues pruned to eliminate duplicates Z: 39 23.137 1.840 0.585 0.492 0.921 0.711 CB 1.409 38 residues pruned to eliminate duplicates Z: 13 16.961 1.841 0.598 0.903 1.000 0.917 CA 1.187 13 residues pruned to eliminate duplicates Z: 81 45.717 2.004 0.826 0.604 0.913 0.700 CB 1.387 81 residues pruned to eliminate duplicates Z: 91 44.945 1.969 0.812 0.553 0.922 0.611 CB 1.367 91 residues pruned to eliminate duplicates Z: 22 13.333 1.752 0.433 0.530 0.810 0.571 CA 1.390 22 residues pruned to eliminate duplicates Z: 133 61.692 2.012 0.880 0.602 0.932 0.561 CB 1.382 133 residues pruned to eliminate duplicates Z: 28 17.691 1.851 0.438 0.466 0.889 0.667 CA 1.489 28 residues pruned to eliminate duplicates Z: 28 20.543 1.795 0.537 0.518 1.000 0.556 CB 1.409 28 residues pruned to eliminate duplicates Z: 30 19.756 1.807 0.491 0.449 0.966 0.552 CB 1.485 30 residues pruned to eliminate duplicates Z: 38 18.763 1.857 0.472 0.421 0.919 0.568 CB 1.334 36 residues pruned to eliminate duplicates Z: 13 15.853 1.794 0.576 0.780 1.000 0.500 CA 1.264 13 residues pruned to eliminate duplicates Z: 136 60.124 2.016 0.831 0.572 0.941 0.607 CB 1.389 136 residues pruned to eliminate duplicates Z: 73 32.727 1.878 0.716 0.484 0.917 0.611 CB 1.327 73 residues pruned to eliminate duplicates Z: 34 25.792 1.955 0.796 0.512 0.909 0.545 CB 1.390 34 residues pruned to eliminate duplicates Z: 34 20.013 1.816 0.652 0.449 0.909 0.606 CA 1.346 34 residues pruned to eliminate duplicates Z: 32 25.001 1.951 0.777 0.581 0.903 0.677 CB 1.327 32 residues pruned to eliminate duplicates Z: 33 28.809 1.960 0.983 0.566 0.938 0.719 CB 1.312 33 residues pruned to eliminate duplicates Z: 12 13.341 1.879 0.867 0.454 0.818 0.636 CB 1.468 12 residues pruned to eliminate duplicates Z: 33 31.689 1.993 1.014 0.578 0.969 0.625 CB 1.336 33 residues pruned to eliminate duplicates Z: 8 2.836 1.866 0.300 0.190 0.714 0.286 CB 0.896 8 residues pruned to eliminate duplicates Z: 32 31.971 1.998 0.977 0.592 0.968 0.645 CB 1.376 32 residues pruned to eliminate duplicates Z: 21 29.335 2.013 1.087 0.680 0.950 0.600 CB 1.393 21 residues pruned to eliminate duplicates Z: 10 11.348 1.797 0.928 0.602 0.889 0.444 CA 1.114 10 residues pruned to eliminate duplicates Z: 45 31.601 2.026 0.817 0.552 0.932 0.568 CB 1.321 45 residues pruned to eliminate duplicates Z: 19 27.952 2.085 1.112 0.656 1.000 0.611 CA 1.294 19 residues pruned to eliminate duplicates Z: 19 32.280 2.071 1.175 0.682 0.944 0.667 CB 1.513 19 residues pruned to eliminate duplicates Z: 32 25.880 1.969 1.035 0.458 0.935 0.516 CB 1.295 32 residues pruned to eliminate duplicates Z: 19 33.656 2.074 1.193 0.730 0.944 0.722 CB 1.502 19 residues pruned to eliminate duplicates Z: 20 33.009 2.063 1.206 0.673 0.895 0.579 CA 1.586 20 residues pruned to eliminate duplicates Z: 21 28.459 2.005 1.202 0.645 0.900 0.750 CB 1.399 21 residues pruned to eliminate duplicates Z: 55 29.131 1.957 0.754 0.567 0.907 0.648 CB 1.193 55 residues pruned to eliminate duplicates Z: 20 32.768 2.067 1.259 0.682 0.947 0.684 CB 1.438 20 residues pruned to eliminate duplicates Z: 20 33.954 2.052 1.238 0.754 0.947 0.737 CB 1.427 20 residues pruned to eliminate duplicates Z: 20 28.630 2.002 1.163 0.712 0.947 0.737 CB 1.321 20 residues pruned to eliminate duplicates Z: 20 35.117 2.070 1.176 0.725 1.000 0.842 CB 1.459 20 residues pruned to eliminate duplicates Z: 22 26.643 2.027 0.926 0.650 0.952 0.762 CB 1.359 22 residues pruned to eliminate duplicates Z: 21 28.475 1.982 0.962 0.629 1.000 0.750 CB 1.451 21 residues pruned to eliminate duplicates Z: 21 26.928 1.963 1.173 0.687 0.900 0.750 CB 1.321 21 residues pruned to eliminate duplicates 394 residues left after pruning, divided into chains as follows: A: 386 B: 8 CC for partial structure against native data = 44.10 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.284, Contrast = 0.453, Connect. = 0.664 for dens.mod. cycle 1 = 0.284, Contrast = 0.530, Connect. = 0.698 for dens.mod. cycle 2 = 0.284, Contrast = 0.638, Connect. = 0.735 for dens.mod. cycle 3 = 0.284, Contrast = 0.660, Connect. = 0.740 for dens.mod. cycle 4 = 0.284, Contrast = 0.675, Connect. = 0.743 for dens.mod. cycle 5 = 0.284, Contrast = 0.680, Connect. = 0.746 for dens.mod. cycle 6 = 0.284, Contrast = 0.685, Connect. = 0.747 for dens.mod. cycle 7 = 0.284, Contrast = 0.686, Connect. = 0.748 for dens.mod. cycle 8 = 0.284, Contrast = 0.687, Connect. = 0.749 for dens.mod. cycle 9 = 0.284, Contrast = 0.687, Connect. = 0.749 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.88 - 3.84 - 3.34 - 3.02 - 2.80 - 2.63 - 2.49 - 2.38 - 2.29 - 2.21 0.726 0.716 0.660 0.643 0.668 0.675 0.683 0.677 0.663 0.663 0.893 0.921 0.892 0.862 0.880 0.875 0.865 0.843 0.816 0.816 N 2965 2948 2942 3029 2924 2953 3101 2920 2806 2885 Estimated mean FOM = 0.677 Pseudo-free CC = 74.18 % Best trace (cycle 2 with CC 44.18%) was saved as ./1vra-2.2-parrot-hancs/1vra-2.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 5.5 - FFTs and peak-searches 9.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 693.6 - Tripeptide search 13568.5 - Chain tracing 0.0 - NCS analysis 26.0 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 19:20:50 Total time: 14303.94 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 239.52 Used memory is bytes: 7553304