null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:13:18 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.ins Phases from ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.phi Native data from ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.hkl Listing output to ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.lst Phases output to ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.phs Poly-Ala trace output to ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 40620 Reflections read from file ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.phi 40620 Reflections read from file ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.hkl 40620 Unique data, highest resolution = 1.440 Angstroms Anisotropic scaling: intensities multiplied by -0.000370h^2 +0.000225k^2 +0.000106l^2 +0.000080kl +0.000198hl +0.000591hk 1490 Reflections with d > 1.640 and 0 in range 1.640 > d > 1.440 added Density sharpening factor set to 1.59 Fourier grid = 64 x 128 x 115 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.658 = 0.300, Contrast = 0.374, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.469, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.643, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1616 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 337 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.429 2.367 1.041 0.489 0.750 0.625 CB 1.127 B: 20 37.002 2.290 0.886 0.900 0.947 0.842 CB 1.481 C: 27 39.634 2.266 1.189 0.609 0.923 0.769 CB 1.531 D: 19 37.171 2.338 0.768 0.886 0.944 0.889 CB 1.619 E: 24 33.193 2.112 0.944 0.590 1.000 0.826 CB 1.547 F: 49 36.100 2.261 0.771 0.595 0.896 0.708 CB 1.327 28 residues pruned to eliminate duplicates G: 18 45.767 2.453 0.878 0.945 1.000 1.000 CB 1.667 20 residues pruned to eliminate duplicates H: 19 47.255 2.386 0.943 0.945 1.000 0.889 CB 1.663 19 residues pruned to eliminate duplicates I: 19 36.236 2.374 0.621 0.930 1.000 0.944 CB 1.552 18 residues pruned to eliminate duplicates J: 39 42.893 2.163 0.997 0.593 0.974 0.632 CB 1.514 27 residues pruned to eliminate duplicates K: 37 36.747 2.139 0.793 0.633 0.972 0.694 CB 1.449 24 residues pruned to eliminate duplicates L: 18 43.925 2.388 0.860 0.955 1.000 0.882 CB 1.649 18 residues pruned to eliminate duplicates M: 13 23.335 2.091 1.043 0.840 0.833 0.667 CB 1.412 13 residues pruned to eliminate duplicates N: 13 33.555 2.288 1.144 0.876 1.000 0.750 CB 1.436 O: 14 40.660 2.154 1.261 0.892 1.000 0.846 CB 1.663 13 residues pruned to eliminate duplicates P: 19 33.929 2.303 0.708 0.894 1.000 0.889 CB 1.458 20 residues pruned to eliminate duplicates Q: 13 28.280 2.142 1.104 0.892 0.917 0.833 CB 1.420 R: 18 52.405 2.461 1.042 0.939 1.000 0.765 CB 1.758 31 residues pruned to eliminate duplicates S: 13 29.194 2.148 0.988 0.912 1.000 0.750 CB 1.398 12 residues pruned to eliminate duplicates T: 13 29.083 2.163 1.020 0.840 1.000 0.833 CB 1.435 12 residues pruned to eliminate duplicates U: 7 11.705 1.817 1.227 0.527 0.833 0.500 CB 1.380 V: 12 30.732 2.294 0.914 0.914 0.909 0.818 CB 1.642 17 residues pruned to eliminate duplicates W: 18 49.286 2.436 1.065 0.933 0.941 0.882 CB 1.763 18 residues pruned to eliminate duplicates X: 14 14.267 1.879 0.269 0.861 1.000 0.846 CB 1.219 16 residues pruned to eliminate duplicates Y: 14 34.480 2.183 1.015 0.877 1.000 0.769 CB 1.579 14 residues pruned to eliminate duplicates Z: 18 48.099 2.453 0.950 0.960 1.000 1.000 CB 1.669 18 residues pruned to eliminate duplicates Z: 12 29.503 2.266 0.641 0.923 1.000 0.909 CB 1.681 12 residues pruned to eliminate duplicates Z: 20 40.034 2.262 0.771 0.948 1.000 0.895 CB 1.584 20 residues pruned to eliminate duplicates Z: 19 49.198 2.383 0.997 0.948 1.000 0.944 CB 1.683 18 residues pruned to eliminate duplicates Z: 16 26.240 2.166 1.100 0.499 0.933 0.867 CB 1.598 Z: 8 19.490 2.368 0.846 0.567 1.000 0.714 CB 1.579 Z: 14 18.501 1.941 0.469 0.883 1.000 0.846 CB 1.302 14 residues pruned to eliminate duplicates Z: 35 33.449 2.130 0.842 0.587 0.941 0.559 CB 1.429 34 residues pruned to eliminate duplicates Z: 14 35.100 2.184 1.080 0.846 1.000 0.769 CB 1.592 14 residues pruned to eliminate duplicates Z: 12 26.404 2.242 0.812 0.893 0.909 0.909 CB 1.547 12 residues pruned to eliminate duplicates Z: 14 25.568 2.109 0.954 0.835 0.923 0.846 CB 1.397 14 residues pruned to eliminate duplicates Z: 13 26.982 2.076 0.921 0.931 0.917 0.833 CB 1.489 13 residues pruned to eliminate duplicates Z: 14 30.923 2.114 1.110 0.878 1.000 0.846 CB 1.395 14 residues pruned to eliminate duplicates Z: 61 42.183 2.141 0.813 0.592 0.950 0.633 CB 1.353 54 residues pruned to eliminate duplicates Z: 13 18.669 2.069 0.477 0.855 1.000 0.833 CB 1.302 13 residues pruned to eliminate duplicates Z: 19 42.440 2.379 0.803 0.944 1.000 0.944 CB 1.616 18 residues pruned to eliminate duplicates Z: 18 40.748 2.409 0.731 0.941 1.000 0.941 CB 1.644 18 residues pruned to eliminate duplicates Z: 14 17.784 2.020 0.768 0.457 1.000 0.692 CB 1.443 14 residues pruned to eliminate duplicates Z: 19 44.745 2.326 0.904 0.955 1.000 1.000 CB 1.636 19 residues pruned to eliminate duplicates Z: 13 39.246 2.326 1.151 0.917 1.000 0.917 CB 1.599 14 residues pruned to eliminate duplicates Z: 18 16.624 1.906 0.991 0.438 0.882 0.647 CB 1.284 18 residues pruned to eliminate duplicates Z: 20 28.366 2.243 0.569 0.892 0.947 0.842 CB 1.402 20 residues pruned to eliminate duplicates Z: 11 21.044 2.122 0.675 0.932 1.000 1.000 CB 1.308 11 residues pruned to eliminate duplicates Z: 13 22.435 2.059 0.907 0.833 0.917 0.750 CB 1.350 13 residues pruned to eliminate duplicates Z: 29 35.793 2.292 0.994 0.570 0.964 0.786 CB 1.434 29 residues pruned to eliminate duplicates Z: 18 16.641 1.926 0.965 0.420 0.882 0.647 CB 1.314 18 residues pruned to eliminate duplicates Z: 12 17.087 2.020 0.356 0.893 1.000 1.000 CB 1.350 12 residues pruned to eliminate duplicates Z: 18 42.886 2.388 1.013 0.940 1.000 0.882 CB 1.503 18 residues pruned to eliminate duplicates Z: 20 39.625 2.273 1.089 0.880 0.895 0.684 CB 1.550 20 residues pruned to eliminate duplicates Z: 12 20.921 2.034 0.546 0.891 1.000 0.727 CA 1.442 12 residues pruned to eliminate duplicates Z: 20 41.749 2.271 1.224 0.873 0.895 0.789 CB 1.543 20 residues pruned to eliminate duplicates Z: 18 25.469 2.182 0.851 0.681 0.941 0.706 CB 1.377 18 residues pruned to eliminate duplicates Z: 20 42.654 2.297 1.053 0.887 0.947 0.684 CB 1.579 20 residues pruned to eliminate duplicates Z: 15 21.709 2.111 0.789 0.712 0.857 0.786 CB 1.479 15 residues pruned to eliminate duplicates Z: 7 9.927 1.968 1.049 0.649 0.833 0.833 CB 1.050 7 residues pruned to eliminate duplicates Z: 19 44.881 2.374 0.987 0.909 1.000 0.778 CB 1.593 19 residues pruned to eliminate duplicates Z: 28 18.199 1.994 0.629 0.563 0.815 0.481 CB 1.244 15 residues pruned to eliminate duplicates Z: 32 35.111 2.237 1.132 0.644 0.903 0.742 CB 1.280 20 residues pruned to eliminate duplicates Z: 12 21.126 2.029 0.764 0.931 0.909 0.818 CB 1.368 12 residues pruned to eliminate duplicates Z: 18 30.571 2.322 0.368 0.947 1.000 1.000 CB 1.613 18 residues pruned to eliminate duplicates Z: 20 19.442 1.883 0.960 0.468 0.789 0.526 CB 1.582 20 residues pruned to eliminate duplicates Z: 13 39.343 2.299 1.230 0.914 1.000 0.917 CB 1.566 13 residues pruned to eliminate duplicates Z: 14 14.260 1.980 0.840 0.441 0.846 0.692 CB 1.364 14 residues pruned to eliminate duplicates Z: 6 19.862 2.206 1.132 0.774 1.000 0.800 CB 1.482 6 residues pruned to eliminate duplicates Z: 12 20.918 2.024 0.502 0.869 1.000 0.818 CB 1.515 12 residues pruned to eliminate duplicates Z: 53 39.194 2.120 0.778 0.614 0.923 0.712 CB 1.402 56 residues pruned to eliminate duplicates Z: 28 19.381 1.947 0.659 0.580 0.852 0.667 CB 1.255 28 residues pruned to eliminate duplicates Z: 12 33.825 2.306 1.175 0.907 1.000 0.818 CB 1.445 12 residues pruned to eliminate duplicates Z: 18 55.665 2.402 1.257 0.943 1.000 0.941 CA 1.726 36 residues pruned to eliminate duplicates Z: 13 17.088 2.030 0.624 0.809 0.833 0.750 CB 1.372 13 residues pruned to eliminate duplicates Z: 7 14.812 2.217 0.713 0.686 1.000 0.667 CB 1.342 Z: 19 46.853 2.307 0.989 0.918 1.000 0.778 CB 1.697 19 residues pruned to eliminate duplicates Z: 14 7.828 1.950 0.596 0.353 0.846 0.615 CB 0.967 9 residues pruned to eliminate duplicates Z: 14 19.093 1.899 0.421 0.863 1.000 0.923 CA 1.440 14 residues pruned to eliminate duplicates Z: 13 28.610 2.114 0.947 0.900 1.000 0.917 CB 1.433 13 residues pruned to eliminate duplicates Z: 20 41.662 2.272 1.037 0.905 1.000 0.789 CB 1.470 34 residues pruned to eliminate duplicates Z: 13 15.623 2.064 1.134 0.560 0.833 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 27.625 2.174 1.028 0.861 1.000 0.833 CB 1.329 13 residues pruned to eliminate duplicates Z: 12 14.674 2.090 0.273 0.828 0.909 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 16 16.366 2.022 0.722 0.414 1.000 0.667 CB 1.328 Z: 20 39.421 2.264 1.077 0.903 0.947 0.895 CB 1.448 20 residues pruned to eliminate duplicates Z: 42 43.811 2.168 0.987 0.712 0.927 0.659 CB 1.415 19 residues pruned to eliminate duplicates Z: 19 42.575 2.348 0.888 0.956 1.000 0.944 CB 1.555 19 residues pruned to eliminate duplicates Z: 13 20.378 2.093 0.445 0.896 0.917 0.833 CB 1.520 13 residues pruned to eliminate duplicates Z: 43 41.757 2.274 1.223 0.532 0.857 0.595 CB 1.441 37 residues pruned to eliminate duplicates Z: 24 32.329 2.102 1.161 0.608 1.000 0.652 CB 1.340 24 residues pruned to eliminate duplicates Z: 12 33.139 2.268 1.302 0.919 1.000 1.000 CB 1.349 13 residues pruned to eliminate duplicates Z: 12 24.949 1.903 0.732 0.924 1.000 0.818 CB 1.603 12 residues pruned to eliminate duplicates Z: 13 18.650 1.921 0.489 0.890 1.000 0.667 CB 1.354 13 residues pruned to eliminate duplicates Z: 24 37.190 2.264 1.245 0.610 0.957 0.826 CB 1.437 19 residues pruned to eliminate duplicates Z: 6 5.864 1.806 1.101 0.557 0.600 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 14 32.841 2.170 1.023 0.881 1.000 0.846 CB 1.502 14 residues pruned to eliminate duplicates Z: 14 24.525 2.123 0.999 0.848 0.923 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 13 25.048 1.981 0.732 0.887 1.000 0.750 CB 1.520 13 residues pruned to eliminate duplicates Z: 27 21.872 2.019 0.750 0.534 0.962 0.654 CB 1.222 27 residues pruned to eliminate duplicates Z: 13 25.265 2.103 1.109 0.907 0.917 0.833 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 18.497 1.995 0.319 0.873 0.917 0.667 CB 1.612 13 residues pruned to eliminate duplicates Z: 10 7.666 2.207 0.329 0.360 0.889 0.444 CB 1.140 Z: 11 22.068 2.065 0.743 0.923 1.000 0.700 CB 1.363 11 residues pruned to eliminate duplicates Z: 20 35.126 2.290 0.763 0.877 0.947 0.684 CB 1.530 20 residues pruned to eliminate duplicates Z: 13 20.187 2.036 0.601 0.883 1.000 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 17 40.531 2.441 0.733 0.953 1.000 1.000 CB 1.649 18 residues pruned to eliminate duplicates Z: 13 18.135 1.980 0.569 0.823 1.000 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 12 35.935 2.314 1.188 0.934 1.000 1.000 CB 1.492 12 residues pruned to eliminate duplicates Z: 18 58.241 2.411 1.353 0.949 1.000 0.824 CB 1.719 18 residues pruned to eliminate duplicates Z: 18 52.917 2.425 1.165 0.946 1.000 0.882 CB 1.691 18 residues pruned to eliminate duplicates Z: 17 52.437 2.383 1.355 0.943 1.000 0.438 CB 1.619 31 residues pruned to eliminate duplicates Z: 12 17.547 1.973 0.592 0.861 0.909 0.727 CA 1.362 12 residues pruned to eliminate duplicates Z: 7 9.357 2.129 0.242 0.670 1.000 0.833 CB 1.235 10 residues pruned to eliminate duplicates Z: 13 29.959 2.196 0.784 0.865 1.000 0.833 CB 1.617 13 residues pruned to eliminate duplicates Z: 14 12.962 1.924 0.079 0.884 1.000 1.000 CB 1.251 14 residues pruned to eliminate duplicates Z: 20 41.338 2.209 1.009 0.924 0.947 0.789 CB 1.584 20 residues pruned to eliminate duplicates Z: 58 41.917 2.204 0.907 0.628 0.877 0.614 CB 1.335 51 residues pruned to eliminate duplicates Z: 27 17.731 1.957 0.688 0.526 0.962 0.577 CB 1.067 27 residues pruned to eliminate duplicates Z: 14 17.325 1.941 0.540 0.829 1.000 0.769 CB 1.209 14 residues pruned to eliminate duplicates Z: 27 38.025 2.310 1.047 0.625 0.962 0.808 CB 1.457 27 residues pruned to eliminate duplicates Z: 49 35.076 2.256 0.834 0.584 0.854 0.646 CB 1.321 35 residues pruned to eliminate duplicates Z: 8 23.088 2.278 0.925 0.712 1.000 0.857 CB 1.642 8 residues pruned to eliminate duplicates Z: 40 43.241 2.262 1.150 0.642 0.872 0.667 CB 1.431 40 residues pruned to eliminate duplicates Z: 60 47.480 2.196 0.984 0.613 0.915 0.644 CB 1.393 60 residues pruned to eliminate duplicates Z: 6 8.712 1.780 0.960 0.703 0.800 0.400 CA 1.161 6 residues pruned to eliminate duplicates Z: 19 46.195 2.262 1.123 0.945 1.000 0.611 CB 1.569 19 residues pruned to eliminate duplicates Z: 26 31.800 2.185 1.165 0.524 0.880 0.760 CB 1.492 26 residues pruned to eliminate duplicates Z: 13 25.450 2.079 0.710 0.852 1.000 0.833 CB 1.528 13 residues pruned to eliminate duplicates Z: 12 32.530 2.229 1.130 0.925 0.909 0.727 CB 1.595 17 residues pruned to eliminate duplicates Z: 38 31.958 2.020 0.913 0.639 0.946 0.568 CB 1.261 38 residues pruned to eliminate duplicates Z: 8 17.296 2.243 0.677 0.664 1.000 0.857 CB 1.493 8 residues pruned to eliminate duplicates Z: 13 30.797 2.176 1.025 0.829 1.000 0.833 CB 1.518 12 residues pruned to eliminate duplicates Z: 11 9.071 1.992 0.173 0.855 0.900 0.700 CB 1.007 11 residues pruned to eliminate duplicates Z: 12 17.211 1.899 0.513 0.837 1.000 0.727 CB 1.351 12 residues pruned to eliminate duplicates Z: 29 49.716 2.283 1.303 0.791 0.929 0.786 CB 1.490 29 residues pruned to eliminate duplicates Z: 12 13.475 2.027 0.130 0.888 1.000 1.000 CB 1.278 12 residues pruned to eliminate duplicates Z: 51 34.272 2.061 0.665 0.594 0.920 0.700 CB 1.404 52 residues pruned to eliminate duplicates Z: 12 28.295 2.272 1.057 0.912 1.000 0.818 CB 1.293 12 residues pruned to eliminate duplicates Z: 11 11.113 2.160 0.973 0.374 0.800 0.700 CB 1.179 11 residues pruned to eliminate duplicates Z: 14 20.346 1.966 1.008 0.582 0.923 0.769 CB 1.431 13 residues pruned to eliminate duplicates Z: 41 35.867 2.150 0.975 0.625 0.925 0.575 CB 1.283 41 residues pruned to eliminate duplicates Z: 44 46.751 2.188 1.124 0.650 0.953 0.628 CB 1.399 40 residues pruned to eliminate duplicates 6 1.205 1.141 -0.021 0.299 0.800 0.600 CB 0.754 ? Z: 6 5.873 1.555 0.692 0.806 0.800 0.600 CB 0.956 6 residues pruned to eliminate duplicates Z: 13 23.286 1.991 0.553 0.894 1.000 0.917 CA 1.559 13 residues pruned to eliminate duplicates Z: 12 17.389 1.943 0.465 0.810 1.000 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 19 36.091 2.341 0.516 0.923 1.000 0.944 CB 1.684 19 residues pruned to eliminate duplicates Z: 12 26.251 2.181 0.667 0.880 1.000 0.727 CB 1.577 12 residues pruned to eliminate duplicates Z: 13 31.746 2.233 0.958 0.910 1.000 1.000 CB 1.486 14 residues pruned to eliminate duplicates Z: 12 36.974 2.155 1.310 0.861 1.000 0.727 CB 1.645 12 residues pruned to eliminate duplicates Z: 18 33.646 2.374 0.457 0.936 1.000 1.000 CB 1.643 18 residues pruned to eliminate duplicates Z: 7 9.899 1.507 0.591 0.838 1.000 1.000 C 1.260 7 residues pruned to eliminate duplicates Z: 6 16.883 2.248 1.550 0.490 1.000 0.800 CB 1.331 6 residues pruned to eliminate duplicates Z: 31 44.357 2.239 1.267 0.724 0.867 0.800 CB 1.504 31 residues pruned to eliminate duplicates Z: 36 44.353 2.236 1.109 0.686 0.971 0.657 CB 1.380 36 residues pruned to eliminate duplicates Z: 13 17.820 1.875 0.569 0.864 1.000 0.750 CB 1.281 13 residues pruned to eliminate duplicates 7 1.093 1.537 -0.180 0.315 0.833 0.500 CB 0.521 ? Z: 12 19.248 2.009 0.660 0.911 0.909 0.818 CB 1.357 12 residues pruned to eliminate duplicates Z: 33 47.909 2.304 1.259 0.700 0.938 0.719 CB 1.447 42 residues pruned to eliminate duplicates Z: 41 35.839 2.133 0.840 0.640 0.950 0.700 CB 1.334 41 residues pruned to eliminate duplicates Z: 13 36.729 2.305 1.102 0.921 1.000 1.000 CB 1.541 13 residues pruned to eliminate duplicates Z: 44 37.063 2.280 0.859 0.595 0.907 0.698 CB 1.343 44 residues pruned to eliminate duplicates Z: 8 9.496 1.826 0.800 0.471 0.857 0.571 CB 1.311 8 residues pruned to eliminate duplicates Z: 11 20.740 1.991 0.579 0.893 1.000 0.700 CB 1.498 11 residues pruned to eliminate duplicates Z: 13 38.070 2.314 1.115 0.902 1.000 0.917 CB 1.601 13 residues pruned to eliminate duplicates Z: 10 12.250 2.097 0.712 0.419 1.000 0.889 CB 1.237 10 residues pruned to eliminate duplicates Z: 20 53.879 2.238 1.349 0.936 1.000 0.895 CB 1.637 20 residues pruned to eliminate duplicates Z: 11 18.675 1.978 0.620 0.826 1.000 0.700 CB 1.390 11 residues pruned to eliminate duplicates Z: 9 6.343 1.805 -0.093 0.840 1.000 0.875 CB 1.023 9 residues pruned to eliminate duplicates Z: 7 8.302 1.964 0.407 0.586 1.000 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 19 31.904 2.336 0.561 0.928 1.000 0.833 CB 1.444 19 residues pruned to eliminate duplicates Z: 11 21.753 2.011 0.706 0.900 1.000 0.900 CB 1.433 11 residues pruned to eliminate duplicates Z: 24 25.604 1.991 0.712 0.554 0.957 0.609 CA 1.553 24 residues pruned to eliminate duplicates Z: 13 26.945 2.181 0.901 0.879 1.000 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 20 16.704 2.023 0.524 0.505 1.000 0.579 CB 1.237 20 residues pruned to eliminate duplicates Z: 13 15.016 1.879 0.502 0.792 1.000 0.833 CB 1.188 13 residues pruned to eliminate duplicates Z: 12 19.742 1.997 0.443 0.872 1.000 0.818 CB 1.505 12 residues pruned to eliminate duplicates Z: 19 49.288 2.322 1.089 0.960 1.000 0.944 CB 1.641 19 residues pruned to eliminate duplicates Z: 61 45.758 2.156 0.855 0.620 0.950 0.567 CB 1.389 58 residues pruned to eliminate duplicates Z: 11 12.618 2.010 0.369 0.854 1.000 0.700 CB 1.070 12 residues pruned to eliminate duplicates Z: 19 33.530 2.299 0.517 0.893 1.000 0.833 CB 1.627 19 residues pruned to eliminate duplicates Z: 13 29.200 2.448 0.964 0.740 0.917 0.583 CB 1.542 13 residues pruned to eliminate duplicates Z: 17 14.229 1.949 0.655 0.458 0.875 0.750 CB 1.315 17 residues pruned to eliminate duplicates Z: 42 39.538 2.226 1.047 0.625 0.902 0.561 CB 1.334 42 residues pruned to eliminate duplicates Z: 13 23.644 1.994 0.613 0.896 1.000 0.833 CB 1.520 13 residues pruned to eliminate duplicates Z: 13 33.219 2.097 1.050 0.892 1.000 1.000 CB 1.602 13 residues pruned to eliminate duplicates Z: 28 24.314 1.920 0.837 0.510 0.926 0.556 CB 1.419 26 residues pruned to eliminate duplicates Z: 12 18.675 2.145 0.530 0.867 1.000 0.818 CB 1.255 12 residues pruned to eliminate duplicates Z: 14 15.679 1.830 0.490 0.803 0.923 0.538 CB 1.326 14 residues pruned to eliminate duplicates Z: 14 29.574 2.088 1.261 0.932 1.000 0.846 CB 1.213 17 residues pruned to eliminate duplicates Z: 14 20.389 2.069 0.728 0.613 0.923 0.615 CA 1.539 14 residues pruned to eliminate duplicates Z: 12 32.818 2.237 1.144 0.920 1.000 0.909 CB 1.452 13 residues pruned to eliminate duplicates Z: 11 11.267 2.168 0.142 0.638 0.900 0.800 CB 1.404 11 residues pruned to eliminate duplicates Z: 16 19.983 1.955 1.043 0.484 0.933 0.667 CB 1.406 16 residues pruned to eliminate duplicates Z: 11 10.685 1.880 0.385 0.866 0.900 0.600 CB 1.055 11 residues pruned to eliminate duplicates Z: 19 13.783 1.886 0.577 0.429 0.889 0.667 CB 1.322 19 residues pruned to eliminate duplicates Z: 60 49.508 2.198 0.999 0.649 0.898 0.695 CB 1.421 69 residues pruned to eliminate duplicates Z: 43 54.126 2.285 1.281 0.661 0.929 0.690 CB 1.487 44 residues pruned to eliminate duplicates Z: 8 2.929 1.437 -0.048 0.393 0.857 0.571 CB 1.056 8 residues pruned to eliminate duplicates Z: 6 3.947 1.342 0.232 0.456 1.000 0.400 CB 1.116 Z: 20 21.086 2.073 0.562 0.627 0.947 0.789 CB 1.400 20 residues pruned to eliminate duplicates Z: 11 8.506 1.975 0.124 0.850 0.800 0.700 CB 1.122 11 residues pruned to eliminate duplicates Z: 12 9.777 1.972 0.334 0.834 0.909 0.727 CB 0.924 12 residues pruned to eliminate duplicates Z: 41 43.772 2.225 1.051 0.618 0.925 0.800 CB 1.467 41 residues pruned to eliminate duplicates Z: 14 14.697 1.945 0.798 0.572 0.846 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 26 26.666 2.105 0.960 0.536 0.840 0.680 CB 1.485 26 residues pruned to eliminate duplicates Z: 23 22.052 1.814 0.711 0.594 0.955 0.636 CB 1.450 23 residues pruned to eliminate duplicates Z: 13 29.104 2.215 0.915 0.925 1.000 1.000 CB 1.391 12 residues pruned to eliminate duplicates Z: 11 23.358 2.054 0.631 0.915 1.000 0.900 CB 1.559 11 residues pruned to eliminate duplicates Z: 11 9.267 1.990 0.219 0.875 0.900 0.800 CB 0.976 11 residues pruned to eliminate duplicates Z: 19 30.066 2.267 0.801 0.857 0.833 0.611 CB 1.534 19 residues pruned to eliminate duplicates Z: 6 3.474 1.875 0.262 0.408 0.800 0.400 CB 0.904 6 residues pruned to eliminate duplicates Z: 8 3.021 1.581 0.220 0.353 0.857 0.429 CB 0.809 8 residues pruned to eliminate duplicates Z: 14 12.826 1.997 0.631 0.544 0.923 0.615 CB 1.134 14 residues pruned to eliminate duplicates Z: 14 15.101 2.073 0.443 0.577 0.923 0.769 CB 1.408 14 residues pruned to eliminate duplicates Z: 12 37.461 2.349 0.959 0.915 1.000 0.909 CB 1.735 12 residues pruned to eliminate duplicates Z: 13 33.705 2.324 0.975 0.859 1.000 0.917 CB 1.560 13 residues pruned to eliminate duplicates Z: 13 32.687 2.197 1.270 0.899 1.000 0.667 CB 1.352 13 residues pruned to eliminate duplicates Z: 13 21.057 2.003 0.805 0.875 0.917 0.833 CB 1.334 13 residues pruned to eliminate duplicates Z: 12 32.219 2.254 1.057 0.897 0.909 0.818 CB 1.649 12 residues pruned to eliminate duplicates Z: 13 17.774 1.937 0.515 0.793 1.000 0.500 CB 1.353 13 residues pruned to eliminate duplicates Z: 10 7.720 1.744 0.363 0.569 0.889 0.556 CB 1.139 10 residues pruned to eliminate duplicates Z: 10 16.191 2.079 0.354 0.908 1.000 1.000 CB 1.361 10 residues pruned to eliminate duplicates Z: 35 26.731 2.097 0.842 0.421 0.882 0.529 CB 1.461 26 residues pruned to eliminate duplicates Z: 13 11.927 1.642 0.545 0.702 0.833 0.500 CB 1.355 13 residues pruned to eliminate duplicates Z: 13 12.732 1.996 0.114 0.881 1.000 0.917 CB 1.198 13 residues pruned to eliminate duplicates Z: 40 41.048 2.205 0.851 0.658 0.949 0.744 CB 1.466 40 residues pruned to eliminate duplicates Z: 14 11.560 1.762 0.290 0.734 0.923 0.308 CB 1.238 14 residues pruned to eliminate duplicates Z: 14 6.276 1.778 -0.074 0.570 0.846 0.769 CB 1.168 14 residues pruned to eliminate duplicates Z: 13 21.284 2.257 0.720 0.597 0.917 0.667 CB 1.574 13 residues pruned to eliminate duplicates Z: 33 51.280 2.266 1.224 0.772 0.906 0.812 CB 1.560 33 residues pruned to eliminate duplicates Z: 21 21.453 2.087 0.898 0.616 0.850 0.550 CB 1.277 21 residues pruned to eliminate duplicates Z: 20 19.106 2.009 0.692 0.617 0.947 0.632 CB 1.218 20 residues pruned to eliminate duplicates Z: 12 22.789 2.018 0.795 0.910 0.909 0.636 CB 1.480 12 residues pruned to eliminate duplicates Z: 42 29.169 2.040 0.743 0.596 0.927 0.707 CB 1.261 42 residues pruned to eliminate duplicates Z: 36 37.334 2.135 0.806 0.621 0.971 0.743 CB 1.503 36 residues pruned to eliminate duplicates Z: 40 43.605 2.180 1.016 0.657 0.949 0.718 CB 1.448 42 residues pruned to eliminate duplicates Z: 13 18.671 2.044 0.823 0.548 0.917 0.750 CB 1.506 13 residues pruned to eliminate duplicates Z: 18 32.126 2.187 1.058 0.646 1.000 0.882 CB 1.510 18 residues pruned to eliminate duplicates Z: 16 12.487 2.106 0.644 0.359 0.867 0.467 CB 1.252 7 residues pruned to eliminate duplicates Z: 6 4.624 1.551 0.775 0.812 0.800 0.600 CB 0.716 6 residues pruned to eliminate duplicates Z: 38 24.950 2.093 0.743 0.550 0.865 0.676 CB 1.238 78 residues pruned to eliminate duplicates Z: 7 2.340 1.512 -0.206 0.386 0.833 0.500 CB 1.077 Z: 19 28.800 2.186 0.554 0.891 0.944 0.778 CB 1.521 19 residues pruned to eliminate duplicates Z: 33 27.889 2.161 0.996 0.613 0.812 0.625 CB 1.265 33 residues pruned to eliminate duplicates Z: 12 11.130 1.899 0.317 0.810 0.818 0.545 CB 1.252 12 residues pruned to eliminate duplicates Z: 20 14.745 2.093 0.765 0.301 0.895 0.474 CB 1.278 20 residues pruned to eliminate duplicates Z: 15 21.708 2.093 0.724 0.782 0.929 0.714 CB 1.350 Z: 38 43.224 2.137 1.259 0.703 0.892 0.622 CB 1.372 38 residues pruned to eliminate duplicates Z: 24 27.569 2.094 0.815 0.636 0.957 0.696 CB 1.392 24 residues pruned to eliminate duplicates Z: 41 37.856 2.161 1.043 0.545 0.925 0.700 CB 1.403 41 residues pruned to eliminate duplicates Z: 12 11.790 2.006 0.273 0.863 1.000 0.545 CB 1.022 12 residues pruned to eliminate duplicates Z: 14 14.395 1.875 0.902 0.416 0.846 0.538 CB 1.444 14 residues pruned to eliminate duplicates Z: 6 11.032 1.686 0.709 0.802 1.000 0.800 CA 1.315 6 residues pruned to eliminate duplicates Z: 13 30.601 2.141 0.914 0.929 1.000 1.000 CB 1.509 15 residues pruned to eliminate duplicates Z: 6 4.422 1.650 0.285 0.639 0.800 0.800 CB 1.023 224 residues left after pruning, divided into chains as follows: A: 68 B: 57 C: 86 D: 13 CC for partial structure against native data = 35.85 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.433, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.500, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.639, Connect. = 0.822 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.823 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1648 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 345 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 33.558 2.172 0.785 0.875 1.000 0.857 CB 1.682 B: 37 40.195 2.168 0.810 0.651 0.972 0.778 CB 1.525 C: 18 54.574 2.559 0.917 0.941 1.000 0.824 CB 1.872 D: 48 57.691 2.428 0.956 0.613 0.936 0.681 CB 1.701 15 residues pruned to eliminate duplicates E: 20 33.715 2.368 0.468 0.908 1.000 0.895 CB 1.579 F: 19 41.054 2.490 0.522 0.925 1.000 0.833 CB 1.792 19 residues pruned to eliminate duplicates G: 13 28.465 2.266 1.008 0.838 0.833 0.583 CB 1.620 13 residues pruned to eliminate duplicates H: 58 49.201 2.145 0.933 0.627 0.982 0.684 CB 1.420 37 residues pruned to eliminate duplicates I: 19 46.771 2.436 0.873 0.913 1.000 0.889 CB 1.709 20 residues pruned to eliminate duplicates J: 132 73.278 2.321 0.894 0.586 0.885 0.588 CB 1.515 67 residues pruned to eliminate duplicates K: 17 39.319 2.539 0.737 0.943 0.875 0.812 CB 1.765 17 residues pruned to eliminate duplicates L: 13 24.780 2.257 0.675 0.839 0.833 0.750 CB 1.695 13 residues pruned to eliminate duplicates M: 13 28.025 2.257 0.677 0.846 0.917 0.833 CB 1.733 13 residues pruned to eliminate duplicates N: 13 31.384 2.263 0.949 0.853 0.917 0.750 CB 1.655 13 residues pruned to eliminate duplicates O: 19 35.553 2.357 0.530 0.883 1.000 0.778 CB 1.681 19 residues pruned to eliminate duplicates P: 14 40.021 2.298 0.944 0.858 1.000 0.846 CB 1.829 17 residues pruned to eliminate duplicates Q: 13 27.563 2.247 1.018 0.850 0.833 0.750 CB 1.560 13 residues pruned to eliminate duplicates R: 19 40.106 2.490 0.488 0.916 1.000 0.833 CB 1.802 19 residues pruned to eliminate duplicates S: 19 39.234 2.398 0.744 0.895 0.944 0.833 CB 1.679 19 residues pruned to eliminate duplicates T: 20 42.504 2.406 0.918 0.881 0.947 0.684 CB 1.616 20 residues pruned to eliminate duplicates U: 13 24.908 2.245 0.759 0.808 0.833 0.750 CB 1.670 13 residues pruned to eliminate duplicates V: 19 43.924 2.450 0.944 0.897 0.944 0.833 CB 1.647 19 residues pruned to eliminate duplicates W: 18 16.022 2.017 0.640 0.439 0.824 0.647 CB 1.519 18 residues pruned to eliminate duplicates X: 18 15.833 1.991 0.789 0.435 0.765 0.647 CB 1.507 Y: 18 50.103 2.534 0.838 0.937 1.000 0.882 CB 1.815 18 residues pruned to eliminate duplicates Z: 14 32.582 2.262 0.856 0.869 0.923 0.615 CB 1.704 14 residues pruned to eliminate duplicates Z: 14 33.167 2.201 0.851 0.880 0.923 0.692 CB 1.773 14 residues pruned to eliminate duplicates Z: 13 29.311 2.269 0.694 0.906 1.000 1.000 CB 1.566 15 residues pruned to eliminate duplicates Z: 13 26.813 2.224 0.886 0.872 0.833 0.417 CB 1.615 13 residues pruned to eliminate duplicates Z: 14 26.632 2.181 0.687 0.913 1.000 0.846 CB 1.421 14 residues pruned to eliminate duplicates Z: 20 41.432 2.369 0.753 0.902 1.000 0.789 CB 1.632 20 residues pruned to eliminate duplicates Z: 14 19.943 2.081 0.438 0.843 1.000 1.000 CB 1.376 14 residues pruned to eliminate duplicates Z: 22 33.048 2.245 0.900 0.676 0.905 0.524 CB 1.590 22 residues pruned to eliminate duplicates Z: 20 43.381 2.339 1.021 0.889 0.947 0.895 CB 1.599 20 residues pruned to eliminate duplicates Z: 19 34.989 2.442 0.463 0.934 1.000 0.833 CB 1.611 19 residues pruned to eliminate duplicates Z: 65 47.302 2.274 0.834 0.586 0.875 0.578 CB 1.491 65 residues pruned to eliminate duplicates Z: 7 16.089 1.965 0.896 0.689 1.000 0.667 CB 1.483 Z: 13 23.207 2.157 0.581 0.778 0.917 0.667 CB 1.677 13 residues pruned to eliminate duplicates Z: 20 44.588 2.386 0.906 0.907 1.000 0.895 CB 1.598 20 residues pruned to eliminate duplicates Z: 12 26.324 2.291 0.360 0.905 1.000 0.818 CB 1.813 12 residues pruned to eliminate duplicates Z: 46 35.994 2.079 0.841 0.597 0.956 0.689 CB 1.338 46 residues pruned to eliminate duplicates Z: 14 33.268 2.255 0.737 0.875 1.000 0.769 CB 1.714 14 residues pruned to eliminate duplicates Z: 14 36.877 2.263 0.750 0.878 1.000 0.846 CB 1.874 14 residues pruned to eliminate duplicates Z: 13 29.198 2.286 0.842 0.869 1.000 0.917 CB 1.462 13 residues pruned to eliminate duplicates Z: 9 8.391 1.816 0.674 0.540 0.750 0.500 CA 1.251 9 residues pruned to eliminate duplicates Z: 13 25.470 2.257 0.622 0.831 0.917 0.750 CB 1.646 13 residues pruned to eliminate duplicates Z: 19 43.684 2.426 0.802 0.893 1.000 0.833 CB 1.690 19 residues pruned to eliminate duplicates Z: 19 35.800 2.390 0.734 0.872 0.944 0.778 CB 1.571 19 residues pruned to eliminate duplicates Z: 38 38.347 2.171 0.797 0.634 0.973 0.676 CB 1.465 38 residues pruned to eliminate duplicates Z: 12 42.854 2.312 1.127 0.927 1.000 0.818 CB 1.841 12 residues pruned to eliminate duplicates Z: 17 18.194 2.108 0.632 0.493 0.875 0.812 CB 1.522 17 residues pruned to eliminate duplicates Z: 13 25.635 2.310 0.596 0.889 1.000 1.000 CB 1.445 12 residues pruned to eliminate duplicates Z: 11 18.507 2.214 0.358 0.922 1.000 1.000 CB 1.368 11 residues pruned to eliminate duplicates Z: 19 48.470 2.425 0.970 0.906 1.000 0.889 CB 1.701 19 residues pruned to eliminate duplicates Z: 13 18.244 2.088 0.274 0.848 0.917 0.750 CB 1.601 13 residues pruned to eliminate duplicates Z: 13 30.643 2.167 0.668 0.850 1.000 0.833 C 1.813 13 residues pruned to eliminate duplicates Z: 13 26.731 2.219 0.713 0.836 0.917 0.833 CB 1.657 13 residues pruned to eliminate duplicates Z: 15 36.701 2.155 0.867 0.891 1.000 0.786 CB 1.753 14 residues pruned to eliminate duplicates Z: 18 50.074 2.511 0.970 0.936 1.000 0.824 CB 1.709 18 residues pruned to eliminate duplicates Z: 12 12.543 2.148 0.748 0.387 0.818 0.727 CB 1.388 12 residues pruned to eliminate duplicates Z: 53 38.002 2.124 0.659 0.574 0.942 0.712 CB 1.478 53 residues pruned to eliminate duplicates Z: 21 30.296 2.326 0.471 0.824 0.950 0.800 CB 1.574 19 residues pruned to eliminate duplicates Z: 38 44.694 2.282 1.105 0.644 0.892 0.703 CB 1.499 38 residues pruned to eliminate duplicates Z: 38 37.593 2.271 0.766 0.572 0.919 0.622 CB 1.565 38 residues pruned to eliminate duplicates Z: 27 22.049 2.052 0.614 0.566 0.885 0.654 CB 1.385 18 residues pruned to eliminate duplicates Z: 14 17.008 1.999 0.271 0.852 1.000 0.846 CB 1.373 14 residues pruned to eliminate duplicates Z: 19 42.902 2.440 0.825 0.900 0.944 0.833 CB 1.717 19 residues pruned to eliminate duplicates Z: 19 37.843 2.422 0.827 0.889 0.889 0.778 CB 1.632 19 residues pruned to eliminate duplicates Z: 38 47.904 2.326 0.836 0.611 0.973 0.622 CB 1.706 38 residues pruned to eliminate duplicates Z: 7 9.092 1.620 0.781 0.701 1.000 0.500 CA 1.071 7 residues pruned to eliminate duplicates Z: 14 23.999 2.004 0.460 0.875 1.000 0.769 C 1.654 14 residues pruned to eliminate duplicates Z: 15 34.947 2.150 0.690 0.892 1.000 0.929 CA 1.847 15 residues pruned to eliminate duplicates Z: 52 49.203 2.306 0.959 0.668 0.882 0.529 CB 1.480 52 residues pruned to eliminate duplicates Z: 36 49.906 2.343 1.259 0.689 0.886 0.657 CB 1.513 36 residues pruned to eliminate duplicates Z: 8 10.882 1.765 0.984 0.526 0.857 0.571 N 1.335 8 residues pruned to eliminate duplicates Z: 8 14.128 2.111 0.760 0.521 1.000 0.571 CB 1.408 7 residues pruned to eliminate duplicates Z: 20 42.773 2.338 0.985 0.823 1.000 0.842 CB 1.598 20 residues pruned to eliminate duplicates Z: 57 34.863 2.074 0.686 0.557 0.911 0.679 CB 1.384 57 residues pruned to eliminate duplicates Z: 20 49.147 2.389 1.097 0.896 1.000 0.579 CB 1.613 20 residues pruned to eliminate duplicates Z: 12 39.471 2.327 0.922 0.891 1.000 0.727 CB 1.914 12 residues pruned to eliminate duplicates Z: 13 25.296 2.177 0.687 0.901 1.000 0.667 CB 1.419 13 residues pruned to eliminate duplicates Z: 19 25.496 2.257 0.721 0.666 0.889 0.833 CB 1.493 19 residues pruned to eliminate duplicates Z: 14 19.372 2.123 0.541 0.865 1.000 0.846 CB 1.203 14 residues pruned to eliminate duplicates Z: 49 49.573 2.317 0.970 0.714 0.896 0.646 CB 1.442 32 residues pruned to eliminate duplicates Z: 21 41.048 2.344 0.913 0.860 0.950 0.800 CB 1.585 21 residues pruned to eliminate duplicates Z: 15 36.308 2.145 0.909 0.896 1.000 0.929 CB 1.698 15 residues pruned to eliminate duplicates Z: 12 32.793 2.395 0.939 0.923 1.000 0.909 CB 1.496 12 residues pruned to eliminate duplicates Z: 18 31.012 2.496 0.245 0.931 0.941 0.882 CB 1.797 18 residues pruned to eliminate duplicates Z: 19 44.477 2.446 0.813 0.909 1.000 0.667 CB 1.677 19 residues pruned to eliminate duplicates Z: 13 28.434 2.260 0.991 0.914 1.000 1.000 CB 1.291 13 residues pruned to eliminate duplicates Z: 15 24.139 2.338 0.664 0.458 1.000 0.786 CA 1.731 15 residues pruned to eliminate duplicates Z: 11 9.000 1.828 0.516 0.481 0.900 0.600 CB 1.164 11 residues pruned to eliminate duplicates Z: 12 8.478 2.131 0.350 0.291 0.727 0.455 CB 1.546 12 residues pruned to eliminate duplicates Z: 13 43.623 2.236 1.114 0.933 1.000 0.917 CB 1.859 13 residues pruned to eliminate duplicates Z: 12 22.554 2.155 0.416 0.864 0.909 0.727 CA 1.797 12 residues pruned to eliminate duplicates Z: 12 21.985 2.235 0.669 0.824 0.909 0.727 CB 1.476 12 residues pruned to eliminate duplicates Z: 14 21.668 2.111 0.603 0.850 1.000 0.769 CB 1.315 14 residues pruned to eliminate duplicates Z: 13 27.382 2.258 0.864 0.856 0.917 0.750 CB 1.511 13 residues pruned to eliminate duplicates Z: 18 15.959 2.058 0.537 0.413 0.882 0.588 CB 1.518 18 residues pruned to eliminate duplicates Z: 14 37.155 2.304 0.822 0.877 1.000 0.923 CB 1.783 15 residues pruned to eliminate duplicates Z: 38 46.337 2.295 1.153 0.630 0.919 0.378 CB 1.485 38 residues pruned to eliminate duplicates Z: 14 18.566 1.995 0.379 0.810 0.923 0.692 CB 1.547 14 residues pruned to eliminate duplicates Z: 9 9.707 2.297 0.461 0.476 0.875 0.375 CB 1.198 9 residues pruned to eliminate duplicates Z: 13 26.492 2.134 0.551 0.812 1.000 0.750 CA 1.761 13 residues pruned to eliminate duplicates Z: 44 35.610 2.379 0.636 0.590 0.860 0.698 CB 1.488 44 residues pruned to eliminate duplicates Z: 13 27.202 2.167 0.526 0.862 1.000 0.833 CA 1.744 13 residues pruned to eliminate duplicates Z: 33 48.559 2.378 1.146 0.675 0.906 0.562 CB 1.580 33 residues pruned to eliminate duplicates Z: 14 26.195 2.107 0.781 0.903 1.000 1.000 CB 1.380 14 residues pruned to eliminate duplicates Z: 33 41.547 2.334 0.978 0.623 0.906 0.500 CB 1.563 33 residues pruned to eliminate duplicates Z: 18 62.155 2.531 1.201 0.955 1.000 0.706 CB 1.861 18 residues pruned to eliminate duplicates Z: 12 28.266 2.281 0.446 0.893 1.000 0.455 CB 1.856 12 residues pruned to eliminate duplicates Z: 6 9.037 1.793 0.229 0.796 1.000 0.800 CA 1.416 6 residues pruned to eliminate duplicates Z: 14 35.754 2.283 0.744 0.880 1.000 0.923 CB 1.805 14 residues pruned to eliminate duplicates Z: 10 9.608 2.024 0.041 0.870 0.889 0.889 CB 1.248 10 residues pruned to eliminate duplicates Z: 25 18.680 2.077 0.456 0.535 0.833 0.500 CB 1.463 25 residues pruned to eliminate duplicates Z: 18 56.794 2.545 1.119 0.934 1.000 0.706 CB 1.782 18 residues pruned to eliminate duplicates Z: 21 37.353 2.358 0.669 0.839 0.950 0.800 CB 1.669 21 residues pruned to eliminate duplicates Z: 13 15.142 2.045 0.425 0.814 1.000 0.750 CB 1.141 13 residues pruned to eliminate duplicates Z: 12 17.561 2.118 0.307 0.824 1.000 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 14 12.926 2.080 -0.008 0.848 0.923 0.846 CB 1.396 14 residues pruned to eliminate duplicates Z: 13 32.930 2.152 0.782 0.912 1.000 0.583 CB 1.755 13 residues pruned to eliminate duplicates Z: 12 20.739 2.110 0.499 0.841 1.000 0.727 CB 1.474 12 residues pruned to eliminate duplicates Z: 12 17.561 2.111 0.464 0.818 0.909 0.727 CB 1.430 12 residues pruned to eliminate duplicates Z: 13 29.768 2.158 0.683 0.891 1.000 0.833 CB 1.701 13 residues pruned to eliminate duplicates Z: 65 45.399 2.243 0.835 0.605 0.875 0.625 CB 1.426 65 residues pruned to eliminate duplicates Z: 7 5.683 1.382 0.413 0.751 0.833 0.667 N 1.139 7 residues pruned to eliminate duplicates Z: 12 21.514 2.187 0.794 0.926 1.000 1.000 CB 1.160 12 residues pruned to eliminate duplicates Z: 14 18.955 1.955 0.424 0.878 0.923 0.692 CB 1.485 14 residues pruned to eliminate duplicates Z: 20 40.294 2.348 0.854 0.905 1.000 0.947 CB 1.511 20 residues pruned to eliminate duplicates Z: 15 19.466 2.076 0.755 0.589 0.857 0.643 CB 1.530 15 residues pruned to eliminate duplicates Z: 13 41.551 2.427 0.939 0.895 1.000 0.917 CB 1.827 13 residues pruned to eliminate duplicates Z: 14 40.242 2.281 0.914 0.862 1.000 0.692 CB 1.876 14 residues pruned to eliminate duplicates Z: 13 25.269 2.273 0.588 0.918 1.000 1.000 CB 1.426 13 residues pruned to eliminate duplicates Z: 6 9.752 1.846 0.981 0.802 1.000 0.800 CB 0.916 6 residues pruned to eliminate duplicates Z: 6 12.385 1.770 0.655 0.817 1.000 1.000 CA 1.436 6 residues pruned to eliminate duplicates Z: 19 21.306 2.169 0.541 0.619 0.944 0.611 CB 1.421 19 residues pruned to eliminate duplicates Z: 18 30.141 2.383 0.282 0.942 1.000 0.882 CB 1.660 18 residues pruned to eliminate duplicates Z: 6 3.868 2.112 0.219 0.269 0.600 0.400 CB 1.456 6 residues pruned to eliminate duplicates Z: 21 24.147 2.193 0.725 0.636 0.900 0.750 CB 1.396 15 residues pruned to eliminate duplicates Z: 21 27.639 2.043 1.111 0.669 1.000 0.550 CB 1.225 21 residues pruned to eliminate duplicates Z: 59 51.705 2.298 0.968 0.638 0.914 0.603 CB 1.443 59 residues pruned to eliminate duplicates Z: 13 23.356 2.073 0.676 0.889 0.917 0.583 CB 1.525 13 residues pruned to eliminate duplicates Z: 18 55.873 2.501 1.050 0.955 1.000 0.765 CB 1.816 18 residues pruned to eliminate duplicates Z: 12 21.311 2.340 0.319 0.905 1.000 0.909 CB 1.482 12 residues pruned to eliminate duplicates Z: 35 44.602 2.322 0.811 0.599 0.912 0.735 CB 1.815 35 residues pruned to eliminate duplicates Z: 10 12.563 1.863 0.213 0.927 1.000 0.889 CB 1.298 10 residues pruned to eliminate duplicates Z: 78 58.722 2.294 0.882 0.575 0.883 0.610 CB 1.634 80 residues pruned to eliminate duplicates Z: 37 46.042 2.378 1.061 0.671 0.833 0.639 CB 1.604 37 residues pruned to eliminate duplicates Z: 12 23.211 2.329 0.490 0.897 1.000 0.727 CB 1.444 12 residues pruned to eliminate duplicates Z: 63 46.454 2.193 0.787 0.601 0.887 0.645 CB 1.540 63 residues pruned to eliminate duplicates Z: 27 14.853 1.862 0.551 0.412 0.885 0.654 CB 1.251 27 residues pruned to eliminate duplicates Z: 12 20.302 2.248 0.603 0.555 1.000 0.818 CB 1.610 12 residues pruned to eliminate duplicates Z: 24 21.680 2.152 0.525 0.568 0.913 0.696 CB 1.413 24 residues pruned to eliminate duplicates Z: 6 9.038 1.769 0.447 0.763 1.000 0.800 CA 1.250 6 residues pruned to eliminate duplicates Z: 12 36.892 2.381 0.784 0.877 1.000 0.636 CB 1.901 12 residues pruned to eliminate duplicates Z: 10 17.112 1.873 0.742 0.928 1.000 0.889 CB 1.224 10 residues pruned to eliminate duplicates Z: 10 12.914 1.871 0.303 0.918 1.000 1.000 CB 1.245 10 residues pruned to eliminate duplicates Z: 20 33.194 2.216 0.608 0.866 1.000 0.737 CB 1.564 20 residues pruned to eliminate duplicates Z: 20 26.513 2.343 0.227 0.885 0.947 0.895 CB 1.612 20 residues pruned to eliminate duplicates 7 1.972 1.540 -0.015 0.393 1.000 0.667 CB 0.594 ? Z: 18 37.399 2.388 1.002 0.672 0.941 0.765 CB 1.720 18 residues pruned to eliminate duplicates Z: 7 16.768 2.060 0.770 0.736 1.000 0.833 CB 1.519 8 residues pruned to eliminate duplicates Z: 18 54.078 2.482 1.073 0.955 1.000 0.882 CB 1.752 18 residues pruned to eliminate duplicates Z: 13 20.989 2.135 0.213 0.893 1.000 0.917 CB 1.679 13 residues pruned to eliminate duplicates Z: 28 32.007 2.213 0.768 0.541 0.926 0.704 CB 1.633 28 residues pruned to eliminate duplicates Z: 10 9.752 1.974 0.206 0.809 0.889 0.556 CB 1.173 10 residues pruned to eliminate duplicates Z: 11 13.955 1.792 0.511 0.909 1.000 1.000 CB 1.157 11 residues pruned to eliminate duplicates Z: 14 27.707 2.192 0.788 0.859 0.923 0.846 CB 1.563 14 residues pruned to eliminate duplicates Z: 59 48.820 2.333 0.669 0.602 0.914 0.603 CB 1.635 59 residues pruned to eliminate duplicates Z: 58 42.234 2.142 0.729 0.637 0.947 0.667 CB 1.402 58 residues pruned to eliminate duplicates Z: 14 23.609 2.151 0.604 0.872 1.000 0.923 CB 1.383 14 residues pruned to eliminate duplicates Z: 14 28.983 2.120 0.876 0.902 1.000 1.000 CB 1.441 14 residues pruned to eliminate duplicates Z: 8 10.097 2.023 0.574 0.557 0.857 0.714 CB 1.323 7 residues pruned to eliminate duplicates Z: 10 11.317 2.011 0.278 0.863 0.889 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 63 40.583 2.218 0.825 0.548 0.855 0.484 CB 1.422 63 residues pruned to eliminate duplicates Z: 12 17.863 2.111 0.349 0.782 1.000 0.545 CB 1.475 12 residues pruned to eliminate duplicates Z: 13 21.627 2.158 0.512 0.836 1.000 0.833 CB 1.432 13 residues pruned to eliminate duplicates Z: 17 30.253 2.393 0.866 0.653 0.938 0.688 CB 1.567 17 residues pruned to eliminate duplicates Z: 26 34.147 2.247 0.728 0.628 0.960 0.680 CB 1.625 26 residues pruned to eliminate duplicates Z: 29 35.407 2.265 0.777 0.572 0.964 0.643 CB 1.607 29 residues pruned to eliminate duplicates Z: 19 34.273 2.416 0.487 0.893 0.944 0.889 CB 1.710 19 residues pruned to eliminate duplicates Z: 13 22.524 2.173 0.634 0.838 0.917 0.500 CB 1.493 13 residues pruned to eliminate duplicates Z: 13 20.939 2.129 0.499 0.813 1.000 0.500 CB 1.443 13 residues pruned to eliminate duplicates Z: 14 33.419 2.257 0.838 0.874 1.000 0.769 CB 1.626 14 residues pruned to eliminate duplicates Z: 58 46.938 2.299 0.797 0.550 0.895 0.649 CB 1.602 58 residues pruned to eliminate duplicates Z: 40 30.356 2.200 0.661 0.508 0.897 0.564 CB 1.470 40 residues pruned to eliminate duplicates Z: 18 46.894 2.399 1.129 0.873 0.882 0.647 CB 1.838 18 residues pruned to eliminate duplicates Z: 12 15.905 2.246 0.562 0.457 0.909 0.545 CB 1.571 12 residues pruned to eliminate duplicates Z: 11 15.264 1.818 0.635 0.920 1.000 0.900 CB 1.144 11 residues pruned to eliminate duplicates Z: 31 27.987 2.160 0.770 0.521 0.900 0.667 CB 1.454 31 residues pruned to eliminate duplicates Z: 39 45.050 2.341 0.729 0.688 0.947 0.789 CB 1.604 42 residues pruned to eliminate duplicates Z: 53 41.594 2.330 0.566 0.660 0.904 0.673 CB 1.508 53 residues pruned to eliminate duplicates Z: 19 40.895 2.377 0.858 0.882 1.000 0.667 CB 1.579 19 residues pruned to eliminate duplicates Z: 22 33.935 2.109 1.222 0.687 1.000 0.762 CB 1.332 20 residues pruned to eliminate duplicates Z: 6 14.726 1.999 1.163 0.577 1.000 0.600 CB 1.414 6 residues pruned to eliminate duplicates Z: 19 32.602 2.393 0.391 0.892 1.000 0.889 CB 1.658 19 residues pruned to eliminate duplicates Z: 19 38.927 2.297 0.956 0.867 0.889 0.667 CB 1.681 19 residues pruned to eliminate duplicates Z: 12 14.621 1.618 0.645 0.867 1.000 0.727 CA 1.211 12 residues pruned to eliminate duplicates Z: 6 12.228 1.816 0.707 0.661 1.000 0.800 CA 1.520 6 residues pruned to eliminate duplicates Z: 73 48.594 2.256 0.919 0.586 0.875 0.583 CB 1.392 73 residues pruned to eliminate duplicates Z: 39 41.267 2.318 0.678 0.590 0.921 0.684 CB 1.715 39 residues pruned to eliminate duplicates Z: 11 16.332 1.784 0.703 0.924 1.000 0.900 CB 1.194 11 residues pruned to eliminate duplicates Z: 8 5.287 1.713 0.334 0.246 0.857 0.429 CB 1.367 8 residues pruned to eliminate duplicates Z: 22 33.910 2.277 0.709 0.666 0.952 0.619 CB 1.713 22 residues pruned to eliminate duplicates Z: 11 9.571 2.040 0.213 0.846 0.800 0.500 CB 1.135 11 residues pruned to eliminate duplicates Z: 15 22.833 2.186 0.742 0.592 0.929 0.643 CB 1.580 15 residues pruned to eliminate duplicates Z: 40 35.887 2.113 0.815 0.575 0.974 0.795 CB 1.430 40 residues pruned to eliminate duplicates Z: 20 11.393 1.963 0.419 0.426 0.895 0.684 CB 1.132 20 residues pruned to eliminate duplicates Z: 14 24.426 1.974 0.551 0.813 1.000 0.692 CB 1.686 14 residues pruned to eliminate duplicates Z: 19 46.108 2.338 1.069 0.910 0.944 0.500 CB 1.687 19 residues pruned to eliminate duplicates Z: 13 30.656 2.288 0.882 0.930 1.000 0.917 CB 1.438 13 residues pruned to eliminate duplicates Z: 12 11.917 2.015 0.294 0.861 0.909 0.727 CB 1.114 12 residues pruned to eliminate duplicates Z: 13 31.690 2.086 0.816 0.918 1.000 0.500 CB 1.702 13 residues pruned to eliminate duplicates Z: 20 20.026 2.376 0.630 0.439 0.842 0.526 CB 1.500 20 residues pruned to eliminate duplicates Z: 13 29.912 2.315 0.779 0.906 1.000 1.000 CB 1.491 13 residues pruned to eliminate duplicates Z: 9 14.503 2.221 0.620 0.621 0.875 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 48 44.899 2.343 1.057 0.570 0.872 0.596 CB 1.457 48 residues pruned to eliminate duplicates Z: 12 25.329 2.196 0.632 0.928 1.000 0.727 CB 1.492 12 residues pruned to eliminate duplicates Z: 33 57.901 2.412 1.161 0.756 0.938 0.781 CB 1.668 33 residues pruned to eliminate duplicates Z: 6 2.041 1.512 -0.034 0.642 0.800 0.600 CB 0.684 6 residues pruned to eliminate duplicates Z: 76 47.940 2.265 0.788 0.619 0.867 0.693 CB 1.410 55 residues pruned to eliminate duplicates Z: 6 15.802 1.855 1.217 0.828 1.000 1.000 CB 1.294 6 residues pruned to eliminate duplicates Z: 25 33.662 2.174 0.888 0.620 0.958 0.708 CB 1.559 25 residues pruned to eliminate duplicates Z: 11 16.523 2.286 0.403 0.617 1.000 0.900 CB 1.459 11 residues pruned to eliminate duplicates Z: 15 22.343 1.994 0.775 0.877 1.000 0.786 CB 1.225 15 residues pruned to eliminate duplicates Z: 51 56.822 2.359 1.007 0.606 0.940 0.740 CB 1.633 49 residues pruned to eliminate duplicates Z: 32 14.525 2.024 0.587 0.538 0.774 0.484 CB 1.010 32 residues pruned to eliminate duplicates Z: 50 51.576 2.275 0.903 0.585 0.959 0.673 CB 1.636 50 residues pruned to eliminate duplicates Z: 15 10.368 2.055 0.047 0.549 0.857 0.714 CB 1.432 15 residues pruned to eliminate duplicates Z: 7 4.348 1.495 -0.096 0.479 1.000 0.667 N 1.342 Z: 43 41.340 2.287 0.920 0.576 0.881 0.595 CB 1.532 43 residues pruned to eliminate duplicates Z: 17 19.406 1.961 0.970 0.492 0.875 0.812 CB 1.447 17 residues pruned to eliminate duplicates 8 1.833 1.649 0.436 0.225 0.571 0.286 CB 0.706 ? Z: 57 43.489 2.289 0.748 0.662 0.875 0.696 CB 1.428 57 residues pruned to eliminate duplicates Z: 7 12.133 1.969 0.370 0.823 1.000 0.500 CA 1.387 7 residues pruned to eliminate duplicates Z: 18 13.348 2.137 0.788 0.239 0.824 0.294 CB 1.392 18 residues pruned to eliminate duplicates Z: 28 24.081 2.134 0.626 0.628 0.889 0.593 CB 1.332 28 residues pruned to eliminate duplicates Z: 31 45.708 2.484 0.775 0.713 0.933 0.867 CB 1.671 31 residues pruned to eliminate duplicates Z: 9 8.857 2.041 0.693 0.498 0.750 0.625 CB 1.210 Z: 11 34.555 2.324 0.966 0.864 1.000 0.800 CA 1.753 11 residues pruned to eliminate duplicates Z: 6 3.730 1.553 0.477 0.468 0.600 0.600 CB 1.252 Z: 11 19.103 2.042 0.554 0.802 0.900 0.400 CB 1.624 11 residues pruned to eliminate duplicates Z: 41 33.073 2.294 0.894 0.480 0.875 0.450 CB 1.404 41 residues pruned to eliminate duplicates Z: 19 14.966 1.771 0.902 0.596 0.889 0.667 CB 1.075 19 residues pruned to eliminate duplicates Z: 14 29.579 2.176 0.868 0.880 1.000 1.000 CB 1.462 14 residues pruned to eliminate duplicates Z: 61 54.791 2.310 0.825 0.601 0.933 0.700 CB 1.633 61 residues pruned to eliminate duplicates Z: 16 16.579 2.095 0.491 0.525 0.933 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 15 15.918 2.048 0.850 0.475 0.786 0.500 CB 1.466 15 residues pruned to eliminate duplicates Z: 10 7.189 1.931 0.868 0.305 0.667 0.444 CB 1.238 10 residues pruned to eliminate duplicates Z: 27 32.932 2.343 0.714 0.627 0.885 0.769 CB 1.613 27 residues pruned to eliminate duplicates Z: 13 20.983 2.184 0.431 0.904 1.000 0.750 CB 1.380 13 residues pruned to eliminate duplicates Z: 6 4.617 1.653 0.067 0.660 0.800 0.800 CB 1.261 Z: 13 28.700 2.195 0.893 0.866 1.000 0.833 CB 1.460 13 residues pruned to eliminate duplicates Z: 34 19.130 1.998 0.651 0.511 0.879 0.576 CB 1.137 19 residues pruned to eliminate duplicates Z: 13 18.117 2.141 0.315 0.907 1.000 0.833 CB 1.320 13 residues pruned to eliminate duplicates Z: 12 37.089 2.389 0.876 0.899 1.000 0.818 CB 1.784 18 residues pruned to eliminate duplicates 6 0.972 1.288 0.981 0.281 0.400 0.400 N 0.546 ? Z: 7 4.774 1.693 0.183 0.553 1.000 0.667 CB 0.925 6 residues pruned to eliminate duplicates Z: 11 13.792 2.056 0.109 0.819 1.000 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 20 13.975 1.928 0.869 0.369 0.789 0.474 CB 1.296 20 residues pruned to eliminate duplicates Z: 6 3.822 1.583 0.069 0.523 0.800 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 12 31.696 2.372 1.071 0.900 1.000 0.909 CB 1.389 12 residues pruned to eliminate duplicates Z: 42 48.445 2.321 0.904 0.598 0.951 0.780 CB 1.639 42 residues pruned to eliminate duplicates Z: 14 41.025 2.308 0.915 0.863 1.000 0.769 CB 1.888 14 residues pruned to eliminate duplicates Z: 13 16.430 2.049 0.632 0.758 0.917 0.500 CB 1.230 13 residues pruned to eliminate duplicates Z: 13 32.035 2.301 0.962 0.829 0.917 0.750 CB 1.681 13 residues pruned to eliminate duplicates Z: 10 15.854 1.879 0.388 0.830 1.000 0.667 C 1.523 10 residues pruned to eliminate duplicates Z: 39 49.602 2.405 1.070 0.649 0.895 0.658 CB 1.573 39 residues pruned to eliminate duplicates Z: 7 2.672 1.242 0.158 0.365 1.000 0.500 CA 0.877 Z: 14 29.203 2.117 1.031 0.915 1.000 0.769 CB 1.331 14 residues pruned to eliminate duplicates Z: 6 7.055 1.803 0.614 0.820 0.800 0.800 CB 1.027 6 residues pruned to eliminate duplicates Z: 14 47.093 2.598 0.879 0.868 1.000 0.923 CB 1.956 14 residues pruned to eliminate duplicates Z: 12 20.849 2.186 0.829 0.465 1.000 0.818 CB 1.630 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 5.646 1.830 0.431 0.280 0.636 0.455 CB 1.310 12 residues pruned to eliminate duplicates Z: 10 8.176 2.218 0.761 0.154 0.667 0.333 CB 1.601 10 residues pruned to eliminate duplicates Z: 15 8.111 2.109 0.595 0.156 0.786 0.286 CB 1.252 15 residues pruned to eliminate duplicates Z: 59 42.370 2.318 0.640 0.601 0.897 0.586 CB 1.482 59 residues pruned to eliminate duplicates Z: 56 43.970 2.309 0.676 0.641 0.873 0.691 CB 1.539 56 residues pruned to eliminate duplicates Z: 55 42.700 2.367 0.581 0.619 0.907 0.667 CB 1.530 55 residues pruned to eliminate duplicates Z: 37 36.058 2.328 0.649 0.638 0.889 0.667 CB 1.547 37 residues pruned to eliminate duplicates Z: 51 40.809 2.233 0.617 0.647 0.900 0.640 CB 1.548 51 residues pruned to eliminate duplicates Z: 47 35.809 2.301 0.642 0.568 0.848 0.630 CB 1.542 47 residues pruned to eliminate duplicates Z: 58 43.490 2.311 0.631 0.622 0.912 0.649 CB 1.493 58 residues pruned to eliminate duplicates Z: 58 42.817 2.316 0.729 0.607 0.877 0.632 CB 1.458 58 residues pruned to eliminate duplicates Z: 56 44.556 2.339 0.764 0.616 0.873 0.600 CB 1.496 56 residues pruned to eliminate duplicates Z: 57 45.006 2.289 0.791 0.598 0.893 0.679 CB 1.496 57 residues pruned to eliminate duplicates Z: 57 48.981 2.292 0.868 0.615 0.911 0.625 CB 1.506 57 residues pruned to eliminate duplicates Z: 46 40.244 2.305 0.821 0.553 0.867 0.600 CB 1.566 46 residues pruned to eliminate duplicates Z: 51 47.158 2.343 0.843 0.674 0.880 0.640 CB 1.495 51 residues pruned to eliminate duplicates Z: 68 53.696 2.295 0.922 0.558 0.925 0.597 CB 1.518 44 residues pruned to eliminate duplicates Z: 18 54.091 2.509 1.066 0.929 1.000 0.765 CB 1.771 18 residues pruned to eliminate duplicates Z: 46 45.309 2.321 0.976 0.546 0.889 0.578 CB 1.584 46 residues pruned to eliminate duplicates Z: 81 51.486 2.276 0.887 0.600 0.887 0.562 CB 1.373 81 residues pruned to eliminate duplicates Z: 42 49.223 2.328 1.062 0.609 0.878 0.610 CB 1.645 42 residues pruned to eliminate duplicates Z: 58 50.100 2.301 0.949 0.662 0.895 0.667 CB 1.423 58 residues pruned to eliminate duplicates Z: 42 46.782 2.394 1.029 0.582 0.878 0.634 CB 1.583 42 residues pruned to eliminate duplicates Z: 40 48.048 2.347 1.113 0.608 0.897 0.667 CB 1.560 40 residues pruned to eliminate duplicates Z: 52 47.590 2.270 0.945 0.647 0.882 0.549 CB 1.491 52 residues pruned to eliminate duplicates Z: 62 44.092 2.255 0.887 0.594 0.820 0.508 CB 1.480 62 residues pruned to eliminate duplicates Z: 61 45.280 2.280 0.873 0.594 0.867 0.600 CB 1.445 61 residues pruned to eliminate duplicates Z: 45 46.884 2.362 1.093 0.595 0.841 0.545 CB 1.553 45 residues pruned to eliminate duplicates Z: 36 49.493 2.351 1.125 0.694 0.886 0.514 CB 1.584 36 residues pruned to eliminate duplicates Z: 52 47.668 2.306 0.918 0.665 0.863 0.588 CB 1.502 52 residues pruned to eliminate duplicates Z: 43 46.695 2.354 0.964 0.597 0.881 0.667 CB 1.612 43 residues pruned to eliminate duplicates Z: 65 53.392 2.274 1.047 0.626 0.891 0.609 CB 1.429 65 residues pruned to eliminate duplicates Z: 59 51.308 2.319 0.959 0.623 0.897 0.603 CB 1.473 59 residues pruned to eliminate duplicates Z: 47 45.832 2.334 1.004 0.545 0.848 0.609 CB 1.631 47 residues pruned to eliminate duplicates Z: 43 50.794 2.408 1.163 0.584 0.833 0.690 CB 1.666 43 residues pruned to eliminate duplicates Z: 51 49.997 2.298 0.894 0.693 0.920 0.680 CB 1.480 51 residues pruned to eliminate duplicates Z: 66 46.358 2.244 0.881 0.597 0.846 0.554 CB 1.468 66 residues pruned to eliminate duplicates Z: 31 15.785 2.005 0.517 0.438 0.733 0.467 CB 1.377 31 residues pruned to eliminate duplicates Z: 39 26.368 2.132 0.625 0.476 0.895 0.553 CB 1.414 39 residues pruned to eliminate duplicates Z: 72 42.760 2.257 0.857 0.514 0.845 0.606 CB 1.414 72 residues pruned to eliminate duplicates Z: 61 46.178 2.260 0.808 0.592 0.900 0.600 CB 1.485 61 residues pruned to eliminate duplicates Z: 57 53.135 2.351 1.040 0.640 0.893 0.625 CB 1.455 57 residues pruned to eliminate duplicates Z: 59 42.131 2.256 0.856 0.559 0.879 0.500 CB 1.418 59 residues pruned to eliminate duplicates Z: 46 52.872 2.322 0.970 0.708 0.933 0.644 CB 1.529 46 residues pruned to eliminate duplicates Z: 73 50.580 2.261 0.941 0.582 0.847 0.569 CB 1.482 73 residues pruned to eliminate duplicates Z: 26 28.999 2.286 0.745 0.669 0.880 0.680 CB 1.414 26 residues pruned to eliminate duplicates Z: 74 46.037 2.233 0.793 0.578 0.877 0.603 CB 1.424 74 residues pruned to eliminate duplicates Z: 29 25.988 2.189 0.655 0.584 0.929 0.679 CB 1.347 29 residues pruned to eliminate duplicates Z: 78 45.111 2.223 0.790 0.561 0.831 0.494 CB 1.464 78 residues pruned to eliminate duplicates Z: 59 50.432 2.304 0.972 0.625 0.897 0.603 CB 1.445 59 residues pruned to eliminate duplicates Z: 72 48.880 2.302 0.921 0.596 0.845 0.507 CB 1.417 72 residues pruned to eliminate duplicates Z: 74 54.721 2.289 0.951 0.595 0.904 0.562 CB 1.448 74 residues pruned to eliminate duplicates Z: 71 51.449 2.276 0.895 0.580 0.900 0.600 CB 1.466 71 residues pruned to eliminate duplicates Z: 73 49.060 2.320 0.899 0.586 0.861 0.625 CB 1.404 73 residues pruned to eliminate duplicates Z: 66 44.903 2.258 0.802 0.612 0.846 0.554 CB 1.456 66 residues pruned to eliminate duplicates Z: 16 16.727 2.254 0.734 0.430 0.867 0.600 CB 1.372 16 residues pruned to eliminate duplicates Z: 66 44.109 2.229 0.900 0.617 0.831 0.585 CB 1.392 66 residues pruned to eliminate duplicates Z: 25 11.426 1.917 0.572 0.282 0.750 0.458 CB 1.320 25 residues pruned to eliminate duplicates Z: 17 16.890 2.146 0.581 0.428 0.875 0.688 CB 1.533 17 residues pruned to eliminate duplicates Z: 19 17.834 2.024 0.837 0.433 0.833 0.667 CB 1.453 19 residues pruned to eliminate duplicates Z: 17 18.728 2.199 0.660 0.468 0.812 0.750 CB 1.631 17 residues pruned to eliminate duplicates Z: 73 40.106 2.214 0.815 0.528 0.792 0.556 CB 1.444 73 residues pruned to eliminate duplicates Z: 70 53.507 2.293 1.021 0.581 0.884 0.522 CB 1.454 70 residues pruned to eliminate duplicates Z: 18 17.209 2.090 0.716 0.383 0.941 0.647 CB 1.401 18 residues pruned to eliminate duplicates Z: 72 50.104 2.280 0.937 0.577 0.859 0.606 CB 1.455 72 residues pruned to eliminate duplicates Z: 21 12.576 1.867 0.661 0.397 0.800 0.600 CB 1.265 21 residues pruned to eliminate duplicates Z: 37 54.680 2.408 0.814 0.647 0.972 0.639 CB 1.872 37 residues pruned to eliminate duplicates Z: 58 47.062 2.299 0.779 0.560 0.930 0.702 CB 1.547 58 residues pruned to eliminate duplicates Z: 53 45.447 2.295 0.783 0.583 0.904 0.692 CB 1.573 53 residues pruned to eliminate duplicates Z: 36 54.520 2.438 0.807 0.689 0.971 0.800 CB 1.810 36 residues pruned to eliminate duplicates Z: 40 49.749 2.413 0.767 0.625 0.974 0.718 CB 1.704 40 residues pruned to eliminate duplicates Z: 41 50.704 2.413 0.739 0.629 0.975 0.650 CB 1.737 41 residues pruned to eliminate duplicates Z: 100 69.777 2.335 0.858 0.618 0.899 0.626 CB 1.609 100 residues pruned to eliminate duplicates Z: 39 46.493 2.329 0.736 0.613 0.974 0.711 CB 1.721 39 residues pruned to eliminate duplicates Z: 67 56.351 2.291 0.876 0.588 0.909 0.576 CB 1.632 67 residues pruned to eliminate duplicates Z: 39 45.200 2.328 0.800 0.617 0.895 0.658 CB 1.750 39 residues pruned to eliminate duplicates Z: 77 59.443 2.336 0.858 0.573 0.895 0.632 CB 1.636 77 residues pruned to eliminate duplicates Z: 64 58.337 2.335 0.907 0.611 0.921 0.571 CB 1.614 64 residues pruned to eliminate duplicates Z: 59 61.180 2.403 0.899 0.622 0.931 0.586 CB 1.686 59 residues pruned to eliminate duplicates Z: 38 47.903 2.327 0.893 0.622 0.946 0.757 CB 1.685 38 residues pruned to eliminate duplicates Z: 48 51.789 2.412 0.834 0.603 0.915 0.660 CB 1.693 48 residues pruned to eliminate duplicates Z: 24 46.689 2.461 0.984 0.620 0.957 0.870 CB 1.861 24 residues pruned to eliminate duplicates Z: 28 44.634 2.442 0.947 0.598 0.963 0.778 CB 1.708 28 residues pruned to eliminate duplicates Z: 76 55.501 2.308 0.781 0.569 0.920 0.627 CB 1.586 76 residues pruned to eliminate duplicates Z: 61 60.007 2.389 0.795 0.648 0.933 0.650 CB 1.686 61 residues pruned to eliminate duplicates Z: 50 50.492 2.333 0.866 0.592 0.939 0.612 CB 1.616 50 residues pruned to eliminate duplicates Z: 62 58.520 2.352 0.857 0.618 0.934 0.705 CB 1.642 62 residues pruned to eliminate duplicates Z: 61 60.137 2.378 0.821 0.633 0.933 0.667 CB 1.694 61 residues pruned to eliminate duplicates Z: 30 36.334 2.328 0.824 0.588 0.897 0.724 CB 1.629 30 residues pruned to eliminate duplicates Z: 23 34.445 2.366 0.911 0.606 0.864 0.682 CB 1.700 23 residues pruned to eliminate duplicates Z: 28 45.782 2.438 0.966 0.630 0.963 0.852 CB 1.691 28 residues pruned to eliminate duplicates Z: 38 51.196 2.367 0.919 0.635 0.946 0.730 CB 1.725 38 residues pruned to eliminate duplicates Z: 24 45.118 2.452 0.930 0.595 0.957 0.783 CB 1.898 24 residues pruned to eliminate duplicates Z: 42 52.502 2.383 0.881 0.611 0.976 0.659 CB 1.689 42 residues pruned to eliminate duplicates Z: 49 39.094 2.177 0.707 0.552 0.917 0.583 CB 1.575 49 residues pruned to eliminate duplicates Z: 53 51.424 2.304 0.907 0.584 0.942 0.673 CB 1.588 53 residues pruned to eliminate duplicates Z: 50 52.538 2.370 0.916 0.581 0.918 0.633 CB 1.665 50 residues pruned to eliminate duplicates Z: 63 54.964 2.346 0.881 0.603 0.887 0.597 CB 1.617 63 residues pruned to eliminate duplicates Z: 43 49.545 2.341 0.893 0.596 0.976 0.667 CB 1.613 43 residues pruned to eliminate duplicates Z: 60 61.841 2.393 0.862 0.617 0.932 0.610 CB 1.735 60 residues pruned to eliminate duplicates Z: 28 50.341 2.466 1.076 0.597 0.963 0.741 CB 1.791 28 residues pruned to eliminate duplicates Z: 20 32.279 2.371 0.998 0.611 0.895 0.632 CB 1.574 20 residues pruned to eliminate duplicates Z: 60 61.131 2.403 0.816 0.629 0.949 0.712 CB 1.702 60 residues pruned to eliminate duplicates Z: 48 52.352 2.398 0.920 0.596 0.915 0.702 CB 1.653 48 residues pruned to eliminate duplicates Z: 60 57.269 2.355 0.881 0.630 0.915 0.661 CB 1.628 60 residues pruned to eliminate duplicates Z: 115 59.700 2.257 0.811 0.569 0.904 0.561 CB 1.417 70 residues pruned to eliminate duplicates Z: 14 33.714 2.391 0.779 0.819 0.923 0.615 CB 1.806 14 residues pruned to eliminate duplicates Z: 46 49.575 2.343 0.866 0.582 0.933 0.489 CB 1.674 46 residues pruned to eliminate duplicates Z: 56 53.697 2.309 0.849 0.585 0.927 0.527 CB 1.686 56 residues pruned to eliminate duplicates Z: 62 60.621 2.350 0.923 0.623 0.918 0.623 CB 1.667 62 residues pruned to eliminate duplicates Z: 60 67.705 2.405 0.946 0.655 0.966 0.661 CB 1.689 60 residues pruned to eliminate duplicates Z: 50 44.431 2.284 0.924 0.526 0.918 0.551 CB 1.534 50 residues pruned to eliminate duplicates Z: 49 49.858 2.359 0.916 0.598 0.917 0.708 CB 1.583 49 residues pruned to eliminate duplicates Z: 58 58.280 2.343 0.880 0.609 0.965 0.667 CB 1.637 58 residues pruned to eliminate duplicates Z: 61 64.588 2.347 1.033 0.648 0.933 0.650 CB 1.631 61 residues pruned to eliminate duplicates Z: 63 53.326 2.292 0.848 0.570 0.919 0.629 CB 1.625 63 residues pruned to eliminate duplicates Z: 60 52.285 2.303 0.804 0.592 0.932 0.729 CB 1.610 60 residues pruned to eliminate duplicates Z: 58 53.397 2.276 0.926 0.561 0.930 0.632 CB 1.635 27 residues pruned to eliminate duplicates Z: 15 37.172 2.150 0.850 0.864 1.000 0.857 CB 1.832 15 residues pruned to eliminate duplicates Z: 73 44.149 2.110 0.705 0.603 0.944 0.750 CB 1.389 73 residues pruned to eliminate duplicates Z: 12 14.443 1.983 0.760 0.559 0.818 0.636 CB 1.440 12 residues pruned to eliminate duplicates Z: 17 15.173 2.036 0.672 0.431 0.812 0.625 CB 1.473 17 residues pruned to eliminate duplicates Z: 18 18.042 1.998 0.711 0.483 0.882 0.647 CB 1.475 18 residues pruned to eliminate duplicates Z: 17 18.012 2.077 0.645 0.410 0.938 0.562 CB 1.545 17 residues pruned to eliminate duplicates Z: 18 13.592 2.014 0.497 0.425 0.824 0.647 CB 1.436 18 residues pruned to eliminate duplicates Z: 17 16.656 2.094 0.608 0.432 0.875 0.500 CB 1.516 17 residues pruned to eliminate duplicates Z: 76 43.435 2.100 0.736 0.580 0.920 0.720 CB 1.385 76 residues pruned to eliminate duplicates Z: 17 19.696 2.065 0.689 0.488 0.875 0.562 CB 1.633 16 residues pruned to eliminate duplicates Z: 9 8.848 1.908 0.641 0.479 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 16 12.998 2.015 0.395 0.464 0.867 0.667 CB 1.429 16 residues pruned to eliminate duplicates Z: 61 34.776 2.018 0.674 0.565 0.933 0.633 CB 1.336 61 residues pruned to eliminate duplicates Z: 86 43.665 2.067 0.772 0.577 0.906 0.635 CB 1.326 77 residues pruned to eliminate duplicates Z: 16 13.914 1.989 0.246 0.745 0.933 0.800 CB 1.247 16 residues pruned to eliminate duplicates Z: 52 33.782 2.127 0.492 0.572 0.922 0.725 CB 1.510 52 residues pruned to eliminate duplicates Z: 85 48.044 2.101 0.669 0.606 0.964 0.655 CB 1.401 84 residues pruned to eliminate duplicates Z: 14 17.423 2.038 0.311 0.847 1.000 0.846 CB 1.342 14 residues pruned to eliminate duplicates Z: 41 31.185 2.124 0.538 0.626 0.975 0.700 CB 1.374 41 residues pruned to eliminate duplicates Z: 60 40.481 2.114 0.662 0.608 0.966 0.746 CB 1.402 60 residues pruned to eliminate duplicates Z: 60 43.545 2.130 0.789 0.607 0.966 0.695 CB 1.391 60 residues pruned to eliminate duplicates Z: 42 29.699 2.067 0.615 0.602 0.927 0.707 CB 1.360 42 residues pruned to eliminate duplicates Z: 56 36.725 2.089 0.635 0.576 0.945 0.709 CB 1.425 56 residues pruned to eliminate duplicates Z: 43 33.025 2.066 0.795 0.583 0.929 0.667 CB 1.366 43 residues pruned to eliminate duplicates Z: 57 37.295 2.076 0.738 0.554 0.929 0.679 CB 1.412 57 residues pruned to eliminate duplicates Z: 59 47.982 2.141 0.912 0.628 0.966 0.655 CB 1.413 59 residues pruned to eliminate duplicates Z: 15 20.530 2.145 0.763 0.761 0.929 0.500 CB 1.239 15 residues pruned to eliminate duplicates Z: 41 37.867 2.126 0.807 0.630 0.975 0.750 CB 1.415 41 residues pruned to eliminate duplicates Z: 38 35.107 2.151 0.758 0.637 0.919 0.730 CB 1.460 38 residues pruned to eliminate duplicates Z: 59 48.357 2.131 0.995 0.621 0.948 0.793 CB 1.406 59 residues pruned to eliminate duplicates Z: 53 40.320 2.104 0.747 0.584 0.962 0.731 CB 1.459 53 residues pruned to eliminate duplicates Z: 39 29.867 2.039 0.716 0.559 0.895 0.711 CB 1.462 39 residues pruned to eliminate duplicates Z: 40 38.515 2.145 0.876 0.650 0.974 0.744 CB 1.368 40 residues pruned to eliminate duplicates Z: 29 27.494 2.024 0.763 0.595 0.964 0.607 CB 1.379 29 residues pruned to eliminate duplicates Z: 37 42.325 2.176 0.843 0.652 1.000 0.750 CB 1.527 37 residues pruned to eliminate duplicates Z: 59 41.858 2.106 0.807 0.633 0.948 0.638 CB 1.344 59 residues pruned to eliminate duplicates Z: 38 32.040 2.104 0.736 0.615 0.919 0.703 CB 1.407 38 residues pruned to eliminate duplicates Z: 26 32.062 2.291 0.866 0.600 0.920 0.680 CB 1.482 26 residues pruned to eliminate duplicates Z: 27 31.370 2.233 0.835 0.577 0.923 0.654 CB 1.510 27 residues pruned to eliminate duplicates Z: 48 40.858 2.286 0.666 0.643 0.915 0.702 CB 1.497 48 residues pruned to eliminate duplicates Z: 106 54.692 2.194 0.673 0.611 0.905 0.667 CB 1.447 106 residues pruned to eliminate duplicates Z: 42 41.295 2.347 0.752 0.625 0.902 0.659 CB 1.545 42 residues pruned to eliminate duplicates Z: 39 43.315 2.431 0.781 0.667 0.868 0.684 CB 1.601 39 residues pruned to eliminate duplicates Z: 33 42.570 2.433 0.569 0.683 0.969 0.781 CB 1.721 33 residues pruned to eliminate duplicates Z: 36 44.944 2.437 0.921 0.669 0.857 0.800 CB 1.620 36 residues pruned to eliminate duplicates Z: 58 41.579 2.262 0.573 0.594 0.930 0.719 CB 1.523 58 residues pruned to eliminate duplicates Z: 62 41.174 2.239 0.651 0.628 0.885 0.607 CB 1.429 62 residues pruned to eliminate duplicates Z: 55 41.808 2.270 0.620 0.658 0.889 0.648 CB 1.502 55 residues pruned to eliminate duplicates Z: 41 39.608 2.344 0.777 0.634 0.900 0.625 CB 1.474 41 residues pruned to eliminate duplicates Z: 50 43.409 2.261 0.750 0.630 0.898 0.694 CB 1.545 50 residues pruned to eliminate duplicates Z: 67 46.354 2.244 0.848 0.624 0.894 0.576 CB 1.369 67 residues pruned to eliminate duplicates Z: 49 45.675 2.307 0.881 0.680 0.896 0.667 CB 1.437 49 residues pruned to eliminate duplicates Z: 40 42.823 2.377 0.881 0.649 0.872 0.615 CB 1.532 40 residues pruned to eliminate duplicates Z: 101 59.808 2.233 0.804 0.625 0.910 0.640 CB 1.451 101 residues pruned to eliminate duplicates Z: 49 42.653 2.263 0.819 0.638 0.917 0.688 CB 1.434 49 residues pruned to eliminate duplicates Z: 103 56.494 2.205 0.721 0.611 0.922 0.676 CB 1.440 103 residues pruned to eliminate duplicates Z: 45 45.310 2.273 0.856 0.651 0.932 0.750 CB 1.509 45 residues pruned to eliminate duplicates Z: 35 58.076 2.484 1.129 0.710 0.912 0.706 CB 1.707 35 residues pruned to eliminate duplicates Z: 64 46.693 2.231 0.877 0.626 0.873 0.651 CB 1.429 64 residues pruned to eliminate duplicates Z: 33 51.096 2.384 1.130 0.685 0.938 0.594 CB 1.601 33 residues pruned to eliminate duplicates Z: 37 52.652 2.418 1.138 0.684 0.889 0.611 CB 1.612 37 residues pruned to eliminate duplicates Z: 49 42.269 2.287 0.986 0.554 0.854 0.583 CB 1.492 49 residues pruned to eliminate duplicates Z: 66 47.607 2.255 0.810 0.632 0.877 0.662 CB 1.458 66 residues pruned to eliminate duplicates Z: 64 45.241 2.224 0.763 0.561 0.889 0.587 CB 1.541 64 residues pruned to eliminate duplicates Z: 63 42.823 2.170 0.791 0.570 0.887 0.548 CB 1.474 63 residues pruned to eliminate duplicates Z: 34 51.599 2.408 1.138 0.704 0.909 0.576 CB 1.594 34 residues pruned to eliminate duplicates Z: 65 45.523 2.248 0.879 0.633 0.875 0.578 CB 1.359 65 residues pruned to eliminate duplicates Z: 35 55.276 2.454 1.148 0.692 0.912 0.676 CB 1.654 35 residues pruned to eliminate duplicates Z: 42 40.056 2.315 0.949 0.608 0.854 0.561 CB 1.466 42 residues pruned to eliminate duplicates Z: 34 56.588 2.438 1.102 0.709 0.939 0.697 CB 1.692 34 residues pruned to eliminate duplicates Z: 22 10.564 1.988 0.393 0.539 0.762 0.524 CB 1.051 22 residues pruned to eliminate duplicates Z: 49 47.642 2.274 0.892 0.629 0.958 0.646 CB 1.477 49 residues pruned to eliminate duplicates Z: 48 43.869 2.242 0.953 0.647 0.915 0.553 CB 1.393 48 residues pruned to eliminate duplicates Z: 48 48.715 2.284 1.000 0.648 0.894 0.660 CB 1.517 48 residues pruned to eliminate duplicates Z: 64 43.382 2.196 0.848 0.568 0.889 0.619 CB 1.419 64 residues pruned to eliminate duplicates Z: 25 21.539 2.127 0.641 0.524 0.917 0.625 CB 1.342 25 residues pruned to eliminate duplicates Z: 72 42.327 2.195 0.776 0.534 0.873 0.634 CB 1.427 72 residues pruned to eliminate duplicates Z: 29 19.724 2.061 0.595 0.597 0.857 0.607 CB 1.206 29 residues pruned to eliminate duplicates Z: 23 16.474 2.034 0.484 0.607 0.864 0.591 CB 1.217 23 residues pruned to eliminate duplicates Z: 13 12.013 2.000 0.445 0.771 0.917 0.667 CB 1.029 13 residues pruned to eliminate duplicates Z: 15 12.019 1.985 0.407 0.738 0.857 0.571 CB 1.084 15 residues pruned to eliminate duplicates Z: 29 16.949 1.993 0.477 0.513 0.857 0.536 CB 1.253 29 residues pruned to eliminate duplicates Z: 30 12.280 1.970 0.257 0.544 0.828 0.517 CB 1.067 30 residues pruned to eliminate duplicates Z: 15 26.339 2.115 0.913 0.787 1.000 0.929 CB 1.351 15 residues pruned to eliminate duplicates Z: 24 27.334 2.049 1.000 0.638 0.913 0.739 CB 1.338 24 residues pruned to eliminate duplicates Z: 16 23.691 2.119 0.922 0.768 0.933 0.867 CB 1.269 16 residues pruned to eliminate duplicates Z: 16 26.360 2.181 0.927 0.725 1.000 0.733 CB 1.322 16 residues pruned to eliminate duplicates Z: 16 19.283 2.123 0.700 0.673 0.867 0.733 CB 1.357 16 residues pruned to eliminate duplicates Z: 22 28.363 2.140 0.837 0.622 1.000 0.762 CB 1.403 22 residues pruned to eliminate duplicates Z: 13 28.993 2.298 0.789 0.884 1.000 0.667 CB 1.471 13 residues pruned to eliminate duplicates Z: 21 28.361 2.111 0.903 0.686 1.000 0.700 CB 1.331 21 residues pruned to eliminate duplicates Z: 16 20.191 2.159 0.782 0.727 0.867 0.867 CB 1.274 16 residues pruned to eliminate duplicates Z: 24 20.472 1.943 0.791 0.550 0.957 0.609 CB 1.221 24 residues pruned to eliminate duplicates Z: 16 21.709 2.170 0.813 0.726 0.867 0.800 CB 1.341 16 residues pruned to eliminate duplicates 263 residues left after pruning, divided into chains as follows: A: 7 B: 127 C: 7 D: 88 E: 34 CC for partial structure against native data = 40.56 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.420, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.482, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1656 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 345 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 30.312 2.350 0.537 0.889 0.895 0.842 CB 1.549 B: 18 43.186 2.532 0.613 0.945 1.000 1.000 CB 1.775 C: 39 37.880 2.177 0.752 0.627 0.947 0.816 CB 1.509 D: 18 34.241 2.490 0.367 0.931 0.941 0.882 CB 1.811 19 residues pruned to eliminate duplicates E: 61 50.375 2.195 0.857 0.612 0.967 0.650 CB 1.485 39 residues pruned to eliminate duplicates F: 18 52.496 2.530 0.908 0.944 1.000 0.941 CB 1.825 18 residues pruned to eliminate duplicates G: 12 39.709 2.386 1.032 0.913 0.909 0.909 CB 1.923 H: 53 39.966 2.247 0.777 0.547 0.885 0.712 CB 1.498 12 residues pruned to eliminate duplicates I: 13 28.272 2.186 0.886 0.868 0.917 0.833 CB 1.578 13 residues pruned to eliminate duplicates J: 19 42.158 2.418 0.718 0.926 1.000 0.944 CB 1.677 19 residues pruned to eliminate duplicates K: 18 47.685 2.554 0.711 0.941 1.000 0.941 CB 1.836 18 residues pruned to eliminate duplicates L: 15 33.444 2.083 0.932 0.863 1.000 0.929 CB 1.630 15 residues pruned to eliminate duplicates M: 17 40.537 2.482 0.744 0.948 0.938 0.875 CB 1.725 18 residues pruned to eliminate duplicates N: 18 48.410 2.522 0.803 0.948 1.000 1.000 CB 1.782 18 residues pruned to eliminate duplicates O: 13 26.619 2.175 0.920 0.854 0.833 0.417 CB 1.630 13 residues pruned to eliminate duplicates P: 13 31.478 2.322 0.831 0.907 1.000 0.917 CB 1.518 13 residues pruned to eliminate duplicates Q: 20 14.080 2.001 0.598 0.417 0.842 0.421 CB 1.308 R: 20 30.374 2.353 0.505 0.892 0.895 0.789 CB 1.581 20 residues pruned to eliminate duplicates S: 13 25.178 2.198 0.728 0.826 0.833 0.833 CB 1.732 13 residues pruned to eliminate duplicates T: 18 53.095 2.525 0.978 0.936 1.000 0.824 CB 1.796 18 residues pruned to eliminate duplicates U: 41 47.755 2.327 0.840 0.628 0.975 0.725 CB 1.602 28 residues pruned to eliminate duplicates V: 12 27.409 2.342 0.678 0.923 1.000 0.909 CB 1.478 12 residues pruned to eliminate duplicates W: 65 51.904 2.304 0.963 0.578 0.875 0.641 CB 1.520 38 residues pruned to eliminate duplicates X: 20 15.550 2.029 0.509 0.409 0.842 0.526 CB 1.521 Y: 14 37.729 2.220 0.911 0.863 1.000 0.846 CB 1.810 14 residues pruned to eliminate duplicates Z: 20 39.242 2.369 0.849 0.923 0.947 0.842 CB 1.525 20 residues pruned to eliminate duplicates Z: 15 24.670 2.142 0.674 0.798 0.929 0.786 CB 1.525 15 residues pruned to eliminate duplicates Z: 41 40.740 2.235 0.797 0.605 0.950 0.625 CB 1.527 41 residues pruned to eliminate duplicates Z: 20 38.040 2.375 0.799 0.853 0.947 0.895 CB 1.595 20 residues pruned to eliminate duplicates Z: 16 17.002 2.191 0.500 0.443 0.867 0.600 CB 1.634 19 residues pruned to eliminate duplicates Z: 12 24.400 2.198 0.430 0.895 1.000 0.818 CB 1.678 12 residues pruned to eliminate duplicates Z: 17 46.034 2.547 0.734 0.949 1.000 0.938 CB 1.799 17 residues pruned to eliminate duplicates Z: 19 44.032 2.447 0.813 0.896 1.000 0.944 CB 1.675 19 residues pruned to eliminate duplicates Z: 22 34.863 2.303 0.969 0.703 0.905 0.714 CB 1.542 22 residues pruned to eliminate duplicates Z: 13 24.377 2.208 0.690 0.801 0.833 0.750 CB 1.740 13 residues pruned to eliminate duplicates Z: 7 15.235 2.452 0.825 0.557 0.833 0.500 CB 1.579 7 residues pruned to eliminate duplicates Z: 13 23.983 2.170 0.481 0.833 0.917 0.833 CB 1.762 13 residues pruned to eliminate duplicates Z: 20 34.204 2.381 0.585 0.879 0.947 0.842 CB 1.592 20 residues pruned to eliminate duplicates Z: 13 20.824 1.948 0.625 0.793 0.917 0.667 CA 1.602 14 residues pruned to eliminate duplicates Z: 16 15.803 2.127 0.549 0.435 0.867 0.533 CB 1.529 16 residues pruned to eliminate duplicates Z: 19 46.393 2.454 0.860 0.913 1.000 1.000 CB 1.696 19 residues pruned to eliminate duplicates Z: 13 21.150 2.189 0.427 0.837 1.000 0.667 CB 1.461 13 residues pruned to eliminate duplicates Z: 13 24.726 2.195 0.683 0.827 0.833 0.750 CB 1.747 13 residues pruned to eliminate duplicates Z: 13 30.506 2.302 0.788 0.903 1.000 1.000 CB 1.525 16 residues pruned to eliminate duplicates Z: 13 13.937 2.206 0.769 0.378 0.917 0.333 CB 1.281 Z: 59 54.589 2.274 0.862 0.636 0.966 0.776 CB 1.544 60 residues pruned to eliminate duplicates Z: 46 44.645 2.239 0.831 0.606 0.933 0.689 CB 1.572 46 residues pruned to eliminate duplicates Z: 14 31.024 2.212 0.788 0.872 1.000 0.846 CB 1.586 14 residues pruned to eliminate duplicates Z: 17 48.766 2.551 0.813 0.953 1.000 0.938 CB 1.813 17 residues pruned to eliminate duplicates Z: 105 58.407 2.227 0.733 0.623 0.913 0.644 CB 1.447 99 residues pruned to eliminate duplicates Z: 13 28.434 2.275 0.730 0.895 1.000 1.000 CB 1.494 13 residues pruned to eliminate duplicates Z: 57 45.412 2.208 0.730 0.584 0.964 0.625 CB 1.519 57 residues pruned to eliminate duplicates Z: 12 21.827 2.215 0.284 0.901 1.000 0.909 CB 1.652 12 residues pruned to eliminate duplicates Z: 11 19.600 2.171 0.270 0.911 1.000 0.900 CA 1.593 11 residues pruned to eliminate duplicates Z: 11 24.067 2.181 0.518 0.913 1.000 1.000 CB 1.627 11 residues pruned to eliminate duplicates Z: 17 44.311 2.529 0.797 0.944 1.000 0.938 CB 1.688 17 residues pruned to eliminate duplicates Z: 17 42.023 2.449 0.821 0.881 0.938 0.812 CB 1.820 17 residues pruned to eliminate duplicates Z: 14 28.658 2.146 1.023 0.909 1.000 0.769 CB 1.299 14 residues pruned to eliminate duplicates Z: 12 24.529 2.047 0.909 0.925 0.909 0.545 CB 1.461 12 residues pruned to eliminate duplicates Z: 40 51.510 2.346 1.030 0.681 0.949 0.744 CB 1.545 30 residues pruned to eliminate duplicates Z: 16 14.480 1.910 0.823 0.440 0.733 0.533 CB 1.557 16 residues pruned to eliminate duplicates Z: 14 16.895 2.076 0.382 0.834 0.923 0.846 CB 1.326 14 residues pruned to eliminate duplicates Z: 18 31.036 2.409 0.311 0.922 1.000 0.941 CB 1.675 18 residues pruned to eliminate duplicates Z: 12 30.053 2.314 0.780 0.920 1.000 1.000 CB 1.549 12 residues pruned to eliminate duplicates Z: 9 13.188 1.979 0.575 0.675 1.000 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 15 25.993 2.069 0.668 0.784 0.929 0.786 CA 1.689 15 residues pruned to eliminate duplicates Z: 12 36.878 2.348 0.906 0.915 0.909 0.818 CB 1.931 12 residues pruned to eliminate duplicates Z: 13 34.146 2.288 0.975 0.924 1.000 0.833 CB 1.532 13 residues pruned to eliminate duplicates Z: 36 47.670 2.335 1.105 0.673 0.886 0.686 CB 1.578 36 residues pruned to eliminate duplicates Z: 11 14.905 1.954 0.330 0.904 0.900 0.700 CA 1.435 11 residues pruned to eliminate duplicates Z: 14 30.348 2.203 0.666 0.854 1.000 0.462 CB 1.694 14 residues pruned to eliminate duplicates Z: 14 22.020 1.943 0.479 0.859 1.000 0.846 CB 1.563 14 residues pruned to eliminate duplicates Z: 14 21.236 2.115 0.522 0.865 1.000 0.923 CB 1.341 14 residues pruned to eliminate duplicates Z: 14 36.621 2.247 0.892 0.875 1.000 0.923 CB 1.737 14 residues pruned to eliminate duplicates Z: 12 21.902 2.063 0.609 0.910 0.909 0.818 CB 1.553 12 residues pruned to eliminate duplicates Z: 21 26.186 2.191 0.787 0.620 0.900 0.800 CB 1.484 23 residues pruned to eliminate duplicates Z: 14 15.371 2.017 0.284 0.898 1.000 1.000 CB 1.177 14 residues pruned to eliminate duplicates Z: 18 25.707 2.264 0.629 0.712 0.882 0.824 CB 1.581 18 residues pruned to eliminate duplicates Z: 12 19.713 2.058 0.436 0.898 1.000 0.727 CA 1.438 12 residues pruned to eliminate duplicates Z: 13 28.446 2.225 0.701 0.818 1.000 0.833 CB 1.647 13 residues pruned to eliminate duplicates Z: 7 14.700 2.251 1.034 0.512 1.000 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 105 57.411 2.193 0.771 0.592 0.913 0.692 CB 1.453 105 residues pruned to eliminate duplicates Z: 18 48.668 2.529 0.906 0.944 0.941 0.941 CB 1.803 18 residues pruned to eliminate duplicates Z: 14 15.581 2.056 0.326 0.766 0.923 0.692 CB 1.356 14 residues pruned to eliminate duplicates Z: 12 20.568 2.132 0.377 0.849 1.000 0.727 CB 1.566 Z: 20 39.003 2.334 0.845 0.905 0.947 0.842 CB 1.561 20 residues pruned to eliminate duplicates Z: 12 41.004 2.313 1.023 0.936 1.000 0.727 CB 1.840 12 residues pruned to eliminate duplicates Z: 73 47.073 2.268 0.825 0.561 0.861 0.639 CB 1.466 69 residues pruned to eliminate duplicates Z: 21 19.893 2.138 0.353 0.636 0.950 0.550 CB 1.425 21 residues pruned to eliminate duplicates Z: 18 42.932 2.476 0.584 0.943 1.000 1.000 CB 1.841 18 residues pruned to eliminate duplicates Z: 10 11.824 1.844 0.996 0.552 1.000 0.667 CB 1.018 10 residues pruned to eliminate duplicates Z: 51 50.786 2.307 0.931 0.684 0.880 0.620 CB 1.547 51 residues pruned to eliminate duplicates Z: 13 23.284 2.130 0.476 0.791 1.000 0.750 CB 1.656 13 residues pruned to eliminate duplicates Z: 12 26.286 2.042 0.830 0.932 1.000 0.727 CB 1.480 12 residues pruned to eliminate duplicates Z: 11 10.005 2.181 0.330 0.399 0.900 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 13 19.059 2.163 0.295 0.825 1.000 0.833 CB 1.482 13 residues pruned to eliminate duplicates Z: 29 21.793 2.150 0.623 0.516 0.857 0.571 CB 1.355 29 residues pruned to eliminate duplicates Z: 15 32.319 2.080 0.862 0.853 1.000 0.714 CB 1.648 20 residues pruned to eliminate duplicates Z: 19 43.868 2.415 0.938 0.896 1.000 0.667 CB 1.583 19 residues pruned to eliminate duplicates Z: 6 7.316 1.849 0.053 0.784 1.000 1.000 CA 1.308 6 residues pruned to eliminate duplicates Z: 17 31.739 2.433 0.519 0.927 0.938 0.875 CB 1.604 17 residues pruned to eliminate duplicates Z: 15 18.682 1.999 0.358 0.918 1.000 0.857 CB 1.297 15 residues pruned to eliminate duplicates Z: 12 14.667 2.073 0.382 0.855 0.909 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 14 13.703 2.065 0.105 0.813 0.923 0.769 CB 1.375 14 residues pruned to eliminate duplicates Z: 21 35.815 2.262 0.984 0.712 1.000 0.650 CB 1.472 21 residues pruned to eliminate duplicates Z: 29 33.942 2.243 0.731 0.563 0.929 0.750 CB 1.673 29 residues pruned to eliminate duplicates Z: 19 43.412 2.409 1.052 0.898 0.889 0.833 CB 1.666 19 residues pruned to eliminate duplicates Z: 14 21.436 2.116 0.777 0.882 1.000 0.923 CB 1.144 14 residues pruned to eliminate duplicates Z: 9 14.806 2.260 0.426 0.371 1.000 0.750 CB 1.864 9 residues pruned to eliminate duplicates Z: 58 44.959 2.253 0.741 0.552 0.912 0.684 CB 1.581 59 residues pruned to eliminate duplicates Z: 13 21.230 2.032 0.350 0.849 1.000 0.917 CB 1.656 13 residues pruned to eliminate duplicates Z: 49 37.387 2.282 0.679 0.604 0.896 0.708 CB 1.424 49 residues pruned to eliminate duplicates Z: 14 18.469 2.100 0.356 0.817 0.923 0.846 CB 1.480 14 residues pruned to eliminate duplicates Z: 19 47.668 2.388 1.052 0.897 1.000 0.722 CB 1.642 19 residues pruned to eliminate duplicates Z: 14 34.423 2.152 0.915 0.837 1.000 0.692 CB 1.733 14 residues pruned to eliminate duplicates Z: 18 52.616 2.455 1.152 0.944 0.941 0.647 CB 1.778 18 residues pruned to eliminate duplicates Z: 7 17.831 2.228 1.131 0.491 1.000 0.833 CB 1.547 7 residues pruned to eliminate duplicates Z: 16 17.091 1.994 0.737 0.558 0.867 0.667 CB 1.390 16 residues pruned to eliminate duplicates Z: 8 9.280 2.173 0.662 0.459 0.857 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 12 25.054 2.077 0.704 0.915 1.000 0.727 CA 1.508 12 residues pruned to eliminate duplicates Z: 20 39.786 2.346 0.838 0.895 0.947 0.842 CB 1.602 20 residues pruned to eliminate duplicates Z: 14 21.337 2.056 0.600 0.809 1.000 0.462 CB 1.374 14 residues pruned to eliminate duplicates Z: 16 16.054 2.179 0.507 0.446 0.933 0.667 CB 1.430 16 residues pruned to eliminate duplicates Z: 47 56.553 2.384 0.942 0.619 0.957 0.761 CB 1.684 45 residues pruned to eliminate duplicates Z: 14 23.971 2.200 0.707 0.818 0.923 0.692 CB 1.455 14 residues pruned to eliminate duplicates Z: 14 37.567 2.239 1.005 0.860 1.000 0.769 CB 1.707 17 residues pruned to eliminate duplicates Z: 73 47.574 2.217 0.896 0.525 0.875 0.528 CB 1.487 73 residues pruned to eliminate duplicates Z: 15 34.401 2.116 1.007 0.815 1.000 0.714 CB 1.646 15 residues pruned to eliminate duplicates Z: 9 7.971 2.216 0.225 0.453 0.875 0.500 CB 1.245 9 residues pruned to eliminate duplicates Z: 14 25.722 1.951 0.661 0.877 1.000 0.846 CB 1.600 14 residues pruned to eliminate duplicates Z: 48 47.051 2.286 0.947 0.687 0.894 0.574 CB 1.454 48 residues pruned to eliminate duplicates Z: 19 50.490 2.421 1.081 0.898 1.000 0.667 CB 1.689 19 residues pruned to eliminate duplicates Z: 17 58.812 2.538 1.107 0.957 1.000 0.938 CB 1.887 17 residues pruned to eliminate duplicates Z: 11 21.081 2.075 0.641 0.932 0.900 0.700 CB 1.519 11 residues pruned to eliminate duplicates Z: 17 16.644 2.035 0.720 0.465 0.812 0.688 CB 1.516 17 residues pruned to eliminate duplicates Z: 12 23.379 2.049 0.648 0.909 1.000 0.818 CA 1.481 12 residues pruned to eliminate duplicates Z: 42 47.495 2.371 1.003 0.581 0.927 0.488 CB 1.559 42 residues pruned to eliminate duplicates Z: 8 5.435 1.428 0.504 0.835 1.000 0.857 CB 0.716 8 residues pruned to eliminate duplicates Z: 9 18.908 2.217 0.773 0.707 0.875 0.750 CB 1.610 9 residues pruned to eliminate duplicates Z: 13 26.503 2.186 0.813 0.863 0.833 0.833 CB 1.699 13 residues pruned to eliminate duplicates Z: 15 18.245 1.953 0.427 0.887 1.000 0.929 CB 1.262 15 residues pruned to eliminate duplicates Z: 18 52.027 2.504 1.068 0.931 0.941 0.882 CB 1.809 18 residues pruned to eliminate duplicates Z: 13 15.452 2.058 0.541 0.778 0.667 0.417 CB 1.650 13 residues pruned to eliminate duplicates Z: 12 15.545 2.079 0.320 0.851 1.000 0.727 CB 1.264 12 residues pruned to eliminate duplicates Z: 14 33.718 2.183 0.835 0.887 1.000 0.769 CB 1.684 14 residues pruned to eliminate duplicates Z: 29 34.819 2.246 0.858 0.589 0.929 0.786 CB 1.559 29 residues pruned to eliminate duplicates Z: 15 14.026 2.108 0.689 0.335 1.000 0.571 CB 1.260 15 residues pruned to eliminate duplicates Z: 14 29.224 2.200 0.797 0.823 0.923 0.769 CB 1.679 14 residues pruned to eliminate duplicates Z: 6 7.198 1.761 0.076 0.837 1.000 0.800 CA 1.271 6 residues pruned to eliminate duplicates Z: 14 34.386 2.213 0.916 0.881 1.000 0.846 CB 1.628 14 residues pruned to eliminate duplicates Z: 19 48.623 2.401 1.162 0.907 0.944 0.778 CB 1.661 19 residues pruned to eliminate duplicates Z: 11 24.132 2.177 0.514 0.902 1.000 0.700 CA 1.651 11 residues pruned to eliminate duplicates Z: 61 41.524 2.145 0.724 0.575 0.933 0.567 CB 1.444 61 residues pruned to eliminate duplicates Z: 25 20.883 2.103 0.636 0.531 0.875 0.625 CB 1.374 25 residues pruned to eliminate duplicates Z: 11 11.675 2.050 0.170 0.870 0.900 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 8 6.292 1.990 0.280 0.205 0.857 0.429 O 1.545 8 residues pruned to eliminate duplicates Z: 19 44.597 2.424 0.902 0.918 1.000 0.833 CB 1.608 19 residues pruned to eliminate duplicates Z: 19 40.353 2.439 0.741 0.905 0.944 0.944 CB 1.688 19 residues pruned to eliminate duplicates Z: 11 9.062 1.994 0.166 0.775 0.900 0.800 CB 1.074 11 residues pruned to eliminate duplicates Z: 77 48.094 2.273 0.740 0.524 0.868 0.724 CB 1.570 77 residues pruned to eliminate duplicates Z: 53 46.920 2.261 0.930 0.650 0.885 0.596 CB 1.465 53 residues pruned to eliminate duplicates Z: 14 28.787 2.139 0.943 0.937 1.000 0.923 CB 1.337 14 residues pruned to eliminate duplicates Z: 12 20.876 2.155 0.291 0.917 1.000 0.818 CB 1.597 12 residues pruned to eliminate duplicates Z: 48 42.384 2.251 0.843 0.668 0.894 0.660 CB 1.427 48 residues pruned to eliminate duplicates Z: 18 30.805 2.457 0.298 0.918 0.941 0.941 CB 1.755 18 residues pruned to eliminate duplicates Z: 14 14.968 1.946 0.172 0.851 1.000 0.692 CB 1.348 14 residues pruned to eliminate duplicates Z: 19 48.262 2.361 1.164 0.943 0.944 0.722 CB 1.633 19 residues pruned to eliminate duplicates Z: 45 49.029 2.299 0.936 0.614 0.909 0.773 CB 1.639 45 residues pruned to eliminate duplicates Z: 92 66.040 2.299 0.823 0.631 0.890 0.648 CB 1.641 105 residues pruned to eliminate duplicates Z: 7 14.543 2.423 0.821 0.679 0.833 0.667 CB 1.370 Z: 46 40.816 2.265 0.821 0.625 0.911 0.644 CB 1.439 46 residues pruned to eliminate duplicates Z: 11 6.821 1.855 0.920 0.359 0.600 0.300 CA 1.175 11 residues pruned to eliminate duplicates Z: 20 23.174 2.092 0.857 0.700 0.842 0.737 CB 1.355 20 residues pruned to eliminate duplicates Z: 15 25.161 2.066 0.994 0.822 0.929 0.786 CB 1.330 15 residues pruned to eliminate duplicates Z: 38 43.525 2.325 0.980 0.612 0.919 0.541 CB 1.520 38 residues pruned to eliminate duplicates Z: 10 11.927 2.084 0.328 0.781 0.889 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 14 14.816 2.145 0.488 0.569 0.846 0.692 CB 1.423 14 residues pruned to eliminate duplicates Z: 6 2.434 1.576 -0.181 0.474 0.800 0.600 CB 1.083 6 residues pruned to eliminate duplicates Z: 53 42.041 2.286 0.865 0.594 0.865 0.692 CB 1.444 53 residues pruned to eliminate duplicates Z: 18 16.584 1.949 0.819 0.437 0.824 0.765 CB 1.469 18 residues pruned to eliminate duplicates Z: 13 27.985 2.150 0.840 0.859 0.917 0.833 CB 1.640 13 residues pruned to eliminate duplicates Z: 20 12.819 1.961 0.387 0.461 0.895 0.737 CB 1.258 20 residues pruned to eliminate duplicates Z: 14 13.363 2.087 0.443 0.591 0.769 0.692 CB 1.466 14 residues pruned to eliminate duplicates Z: 24 26.371 2.195 0.528 0.535 0.913 0.696 CB 1.734 24 residues pruned to eliminate duplicates Z: 6 11.460 1.836 0.644 0.828 1.000 1.000 CB 1.278 6 residues pruned to eliminate duplicates Z: 6 10.185 1.704 0.456 0.862 1.000 0.600 O 1.348 6 residues pruned to eliminate duplicates Z: 12 14.054 2.077 0.242 0.859 1.000 0.727 CB 1.209 12 residues pruned to eliminate duplicates Z: 58 40.789 2.271 0.704 0.621 0.895 0.632 CB 1.391 58 residues pruned to eliminate duplicates Z: 65 50.636 2.345 0.864 0.531 0.891 0.672 CB 1.577 51 residues pruned to eliminate duplicates Z: 33 23.733 2.031 0.660 0.564 0.875 0.531 CB 1.337 33 residues pruned to eliminate duplicates Z: 18 38.723 2.430 0.577 0.936 1.000 0.941 CB 1.707 7 residues pruned to eliminate duplicates Z: 76 56.212 2.334 0.826 0.583 0.893 0.653 CB 1.574 76 residues pruned to eliminate duplicates Z: 12 17.211 1.990 0.419 0.920 0.909 0.727 CB 1.423 12 residues pruned to eliminate duplicates Z: 62 40.429 2.187 0.811 0.570 0.885 0.574 CB 1.379 62 residues pruned to eliminate duplicates Z: 12 14.301 2.237 0.742 0.506 0.818 0.364 CB 1.345 12 residues pruned to eliminate duplicates Z: 36 55.094 2.382 1.198 0.685 0.914 0.743 CB 1.641 36 residues pruned to eliminate duplicates Z: 40 34.338 2.258 0.674 0.655 0.872 0.615 CB 1.445 40 residues pruned to eliminate duplicates Z: 13 19.736 2.144 0.265 0.826 1.000 0.750 CB 1.584 13 residues pruned to eliminate duplicates Z: 9 19.040 2.246 0.790 0.824 0.875 0.625 CB 1.445 9 residues pruned to eliminate duplicates Z: 17 15.099 2.017 0.676 0.488 0.812 0.625 CB 1.391 17 residues pruned to eliminate duplicates Z: 61 52.102 2.283 0.901 0.596 0.917 0.617 CB 1.543 61 residues pruned to eliminate duplicates Z: 71 49.864 2.241 0.679 0.591 0.929 0.686 CB 1.563 71 residues pruned to eliminate duplicates Z: 57 51.640 2.215 0.894 0.579 0.964 0.643 CB 1.582 57 residues pruned to eliminate duplicates Z: 17 30.354 2.335 0.845 0.699 0.875 0.688 CB 1.679 13 residues pruned to eliminate duplicates Z: 28 25.911 2.166 0.799 0.559 0.889 0.481 CB 1.359 28 residues pruned to eliminate duplicates Z: 25 25.755 2.134 0.611 0.617 0.958 0.625 CB 1.428 25 residues pruned to eliminate duplicates Z: 43 36.424 2.283 0.815 0.653 0.857 0.667 CB 1.373 43 residues pruned to eliminate duplicates 6 1.977 1.637 0.121 0.753 0.400 0.400 CB 0.961 ? Z: 47 52.762 2.365 0.934 0.603 0.935 0.717 CB 1.649 47 residues pruned to eliminate duplicates Z: 14 30.350 2.237 0.767 0.890 1.000 0.846 CB 1.532 14 residues pruned to eliminate duplicates 9 1.927 1.334 0.157 0.250 0.750 0.375 N 0.785 ? Z: 75 56.278 2.297 0.906 0.563 0.905 0.716 CB 1.554 75 residues pruned to eliminate duplicates Z: 19 33.726 2.380 0.561 0.890 0.944 0.889 CB 1.630 19 residues pruned to eliminate duplicates Z: 14 15.409 1.979 0.417 0.824 0.923 0.692 CB 1.247 14 residues pruned to eliminate duplicates Z: 11 18.823 2.029 0.600 0.753 1.000 0.600 CB 1.463 11 residues pruned to eliminate duplicates Z: 18 42.897 2.498 0.677 0.944 0.941 0.882 CB 1.826 18 residues pruned to eliminate duplicates Z: 6 10.957 1.628 0.571 0.838 1.000 1.000 C 1.432 6 residues pruned to eliminate duplicates Z: 9 8.208 2.194 0.595 0.483 0.875 0.500 CB 0.965 9 residues pruned to eliminate duplicates Z: 8 8.670 1.959 0.358 0.672 0.857 0.429 CB 1.226 8 residues pruned to eliminate duplicates Z: 52 31.423 2.175 0.741 0.516 0.863 0.549 CB 1.325 52 residues pruned to eliminate duplicates Z: 6 2.617 1.487 0.070 0.425 0.800 0.600 CB 0.993 Z: 15 24.075 1.951 0.831 0.843 1.000 0.929 CB 1.341 15 residues pruned to eliminate duplicates Z: 67 43.860 2.253 0.607 0.589 0.879 0.682 CB 1.557 67 residues pruned to eliminate duplicates Z: 12 19.122 2.076 0.291 0.845 1.000 0.818 CB 1.599 12 residues pruned to eliminate duplicates Z: 54 47.057 2.309 0.964 0.612 0.849 0.604 CB 1.509 47 residues pruned to eliminate duplicates Z: 54 44.605 2.291 1.008 0.571 0.868 0.547 CB 1.432 51 residues pruned to eliminate duplicates Z: 44 33.141 2.136 0.690 0.555 0.907 0.674 CB 1.463 30 residues pruned to eliminate duplicates Z: 12 24.946 2.105 0.468 0.900 1.000 0.909 CA 1.738 12 residues pruned to eliminate duplicates Z: 55 40.632 2.254 0.652 0.573 0.889 0.722 CB 1.556 55 residues pruned to eliminate duplicates Z: 14 32.872 2.188 1.098 0.915 1.000 0.846 CB 1.403 14 residues pruned to eliminate duplicates Z: 19 21.583 2.092 0.706 0.621 0.889 0.667 CB 1.431 19 residues pruned to eliminate duplicates Z: 17 33.532 2.421 0.811 0.614 0.938 0.812 CB 1.832 17 residues pruned to eliminate duplicates Z: 16 10.204 2.134 0.466 0.324 0.867 0.333 CB 1.180 16 residues pruned to eliminate duplicates Z: 13 20.980 2.124 0.693 0.822 0.917 0.417 CB 1.390 13 residues pruned to eliminate duplicates Z: 44 51.391 2.312 0.907 0.639 0.977 0.651 CB 1.598 44 residues pruned to eliminate duplicates Z: 19 42.011 2.305 1.051 0.873 1.000 0.500 CB 1.526 19 residues pruned to eliminate duplicates Z: 7 10.904 1.787 0.351 0.778 1.000 0.667 C 1.443 7 residues pruned to eliminate duplicates Z: 11 16.409 2.060 1.178 0.591 0.800 0.700 CB 1.325 11 residues pruned to eliminate duplicates Z: 26 18.662 2.083 0.660 0.578 0.920 0.640 CB 1.088 26 residues pruned to eliminate duplicates Z: 27 21.679 2.160 0.580 0.626 0.923 0.615 CB 1.199 27 residues pruned to eliminate duplicates Z: 36 45.229 2.285 1.062 0.709 0.886 0.600 CB 1.515 36 residues pruned to eliminate duplicates Z: 11 11.745 1.933 0.422 0.859 0.900 0.400 CB 1.104 11 residues pruned to eliminate duplicates Z: 53 41.708 2.205 0.673 0.590 0.923 0.750 CB 1.558 53 residues pruned to eliminate duplicates Z: 15 43.083 2.454 0.948 0.812 1.000 0.929 CB 1.835 15 residues pruned to eliminate duplicates Z: 28 36.948 2.343 1.060 0.566 0.852 0.630 CB 1.622 28 residues pruned to eliminate duplicates Z: 32 38.506 2.390 0.725 0.684 0.871 0.742 CB 1.627 32 residues pruned to eliminate duplicates Z: 14 9.000 1.819 0.124 0.829 0.923 0.692 CB 0.994 14 residues pruned to eliminate duplicates Z: 23 21.295 1.987 0.597 0.516 0.864 0.500 CB 1.630 23 residues pruned to eliminate duplicates Z: 21 11.830 1.860 0.379 0.382 0.900 0.750 CB 1.299 21 residues pruned to eliminate duplicates Z: 20 19.292 2.359 0.682 0.429 0.789 0.526 CB 1.521 20 residues pruned to eliminate duplicates Z: 22 21.987 2.125 0.732 0.582 0.857 0.429 CB 1.405 22 residues pruned to eliminate duplicates Z: 44 41.495 2.172 1.024 0.645 0.907 0.651 CB 1.387 44 residues pruned to eliminate duplicates Z: 19 20.804 2.021 0.698 0.630 0.889 0.556 CB 1.423 19 residues pruned to eliminate duplicates Z: 15 9.452 2.132 0.666 0.231 0.714 0.500 CB 1.362 15 residues pruned to eliminate duplicates Z: 12 7.839 2.014 0.678 0.221 0.818 0.364 CB 1.185 Z: 24 32.457 2.309 0.767 0.622 0.957 0.609 CB 1.545 24 residues pruned to eliminate duplicates Z: 11 18.569 2.074 0.595 0.763 1.000 0.800 CB 1.406 11 residues pruned to eliminate duplicates Z: 22 27.805 2.223 0.638 0.620 0.905 0.810 CB 1.645 22 residues pruned to eliminate duplicates Z: 7 12.759 2.147 1.177 0.570 1.000 0.667 CB 1.041 7 residues pruned to eliminate duplicates Z: 11 21.801 2.129 0.566 0.838 1.000 0.700 CB 1.545 11 residues pruned to eliminate duplicates Z: 27 45.100 2.389 0.974 0.624 0.962 0.846 CB 1.736 27 residues pruned to eliminate duplicates Z: 16 31.421 2.492 0.418 0.930 0.933 0.867 CB 1.720 16 residues pruned to eliminate duplicates Z: 9 13.401 1.892 0.695 0.593 0.875 0.500 CA 1.544 9 residues pruned to eliminate duplicates Z: 25 28.869 2.141 0.750 0.629 0.917 0.792 CB 1.520 25 residues pruned to eliminate duplicates Z: 19 25.160 2.194 0.567 0.697 0.889 0.778 CB 1.621 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 9.924 1.846 0.495 0.503 0.875 0.625 N 1.449 9 residues pruned to eliminate duplicates Z: 10 11.403 2.163 0.862 0.381 0.889 0.444 CB 1.206 10 residues pruned to eliminate duplicates Z: 101 62.131 2.327 0.698 0.568 0.930 0.720 CB 1.583 59 residues pruned to eliminate duplicates Z: 6 7.317 1.873 0.600 0.348 1.000 0.600 CA 1.287 6 residues pruned to eliminate duplicates Z: 59 42.991 2.325 0.645 0.595 0.897 0.655 CB 1.503 59 residues pruned to eliminate duplicates Z: 11 10.111 2.296 0.623 0.242 0.900 0.400 CB 1.285 11 residues pruned to eliminate duplicates Z: 47 37.652 2.323 0.695 0.535 0.891 0.652 CB 1.529 47 residues pruned to eliminate duplicates Z: 41 46.974 2.405 0.932 0.628 0.900 0.750 CB 1.575 41 residues pruned to eliminate duplicates Z: 59 49.868 2.343 0.778 0.621 0.914 0.707 CB 1.534 59 residues pruned to eliminate duplicates Z: 59 46.449 2.340 0.723 0.597 0.914 0.603 CB 1.509 59 residues pruned to eliminate duplicates Z: 46 37.592 2.377 0.587 0.546 0.911 0.689 CB 1.559 46 residues pruned to eliminate duplicates Z: 18 16.983 2.200 0.886 0.355 0.882 0.529 CB 1.315 18 residues pruned to eliminate duplicates Z: 44 42.488 2.364 0.822 0.593 0.907 0.721 CB 1.518 44 residues pruned to eliminate duplicates Z: 58 45.932 2.332 0.748 0.630 0.895 0.649 CB 1.477 32 residues pruned to eliminate duplicates Z: 18 46.126 2.543 0.677 0.930 1.000 0.824 CB 1.835 18 residues pruned to eliminate duplicates Z: 31 48.288 2.346 0.868 0.724 0.933 0.833 CB 1.761 31 residues pruned to eliminate duplicates Z: 37 43.297 2.315 0.837 0.635 0.972 0.667 CB 1.538 37 residues pruned to eliminate duplicates Z: 46 41.696 2.315 0.909 0.586 0.889 0.689 CB 1.456 46 residues pruned to eliminate duplicates Z: 75 55.965 2.307 0.849 0.609 0.919 0.608 CB 1.496 74 residues pruned to eliminate duplicates Z: 19 48.628 2.420 1.052 0.901 1.000 0.778 CB 1.648 19 residues pruned to eliminate duplicates Z: 44 45.698 2.361 0.956 0.563 0.884 0.628 CB 1.607 44 residues pruned to eliminate duplicates Z: 52 51.075 2.304 0.844 0.663 0.922 0.667 CB 1.570 50 residues pruned to eliminate duplicates Z: 19 48.336 2.425 1.055 0.900 1.000 0.833 CB 1.633 19 residues pruned to eliminate duplicates Z: 58 50.026 2.332 0.975 0.625 0.860 0.544 CB 1.488 58 residues pruned to eliminate duplicates Z: 46 43.817 2.269 0.980 0.569 0.911 0.578 CB 1.493 46 residues pruned to eliminate duplicates Z: 102 59.084 2.257 0.699 0.610 0.891 0.614 CB 1.549 53 residues pruned to eliminate duplicates Z: 17 60.653 2.551 1.212 0.959 1.000 0.812 CB 1.841 17 residues pruned to eliminate duplicates Z: 45 49.836 2.348 1.066 0.609 0.909 0.659 CB 1.536 45 residues pruned to eliminate duplicates Z: 61 45.726 2.258 0.840 0.608 0.900 0.617 CB 1.424 61 residues pruned to eliminate duplicates Z: 56 45.834 2.269 0.950 0.629 0.855 0.491 CB 1.448 56 residues pruned to eliminate duplicates Z: 58 52.017 2.327 0.949 0.636 0.895 0.561 CB 1.495 58 residues pruned to eliminate duplicates Z: 74 54.747 2.302 0.928 0.595 0.890 0.616 CB 1.480 74 residues pruned to eliminate duplicates Z: 52 46.415 2.246 0.944 0.649 0.863 0.510 CB 1.502 52 residues pruned to eliminate duplicates Z: 50 50.677 2.330 0.871 0.689 0.918 0.551 CB 1.521 50 residues pruned to eliminate duplicates Z: 59 42.663 2.236 0.876 0.533 0.862 0.552 CB 1.500 59 residues pruned to eliminate duplicates Z: 60 46.411 2.307 0.904 0.549 0.847 0.559 CB 1.547 60 residues pruned to eliminate duplicates Z: 103 66.154 2.327 0.916 0.560 0.892 0.676 CB 1.554 103 residues pruned to eliminate duplicates Z: 25 15.633 2.112 0.284 0.466 0.792 0.542 CB 1.538 25 residues pruned to eliminate duplicates Z: 24 22.144 2.129 0.592 0.591 0.783 0.478 CB 1.595 24 residues pruned to eliminate duplicates Z: 58 43.081 2.169 0.941 0.589 0.930 0.456 CB 1.338 58 residues pruned to eliminate duplicates Z: 51 48.972 2.277 1.002 0.651 0.900 0.440 CB 1.467 51 residues pruned to eliminate duplicates Z: 51 44.752 2.285 0.954 0.608 0.860 0.560 CB 1.487 51 residues pruned to eliminate duplicates Z: 40 23.641 2.094 0.527 0.480 0.872 0.615 CB 1.386 40 residues pruned to eliminate duplicates Z: 28 18.336 1.993 0.496 0.454 0.889 0.481 CB 1.395 28 residues pruned to eliminate duplicates Z: 51 42.460 2.276 0.847 0.619 0.880 0.620 CB 1.451 51 residues pruned to eliminate duplicates Z: 59 52.274 2.328 0.942 0.632 0.879 0.569 CB 1.526 59 residues pruned to eliminate duplicates Z: 63 40.834 2.184 0.903 0.559 0.887 0.516 CB 1.328 63 residues pruned to eliminate duplicates Z: 74 50.106 2.278 0.820 0.540 0.904 0.630 CB 1.505 74 residues pruned to eliminate duplicates Z: 47 44.346 2.288 0.868 0.681 0.848 0.522 CB 1.528 47 residues pruned to eliminate duplicates Z: 74 49.556 2.269 0.879 0.556 0.890 0.616 CB 1.448 74 residues pruned to eliminate duplicates Z: 75 46.538 2.251 0.839 0.570 0.878 0.514 CB 1.390 75 residues pruned to eliminate duplicates Z: 102 64.488 2.282 0.876 0.577 0.911 0.614 CB 1.528 102 residues pruned to eliminate duplicates Z: 74 49.234 2.273 0.888 0.589 0.877 0.616 CB 1.407 74 residues pruned to eliminate duplicates Z: 60 55.831 2.300 1.022 0.632 0.915 0.593 CB 1.508 60 residues pruned to eliminate duplicates Z: 54 41.010 2.302 0.812 0.582 0.830 0.547 CB 1.504 54 residues pruned to eliminate duplicates Z: 57 48.394 2.321 0.904 0.643 0.875 0.518 CB 1.464 57 residues pruned to eliminate duplicates Z: 17 11.176 2.056 0.442 0.420 0.750 0.562 CB 1.365 17 residues pruned to eliminate duplicates Z: 40 26.032 2.157 0.533 0.500 0.846 0.564 CB 1.489 40 residues pruned to eliminate duplicates Z: 17 14.542 2.057 0.534 0.446 0.812 0.625 CB 1.499 17 residues pruned to eliminate duplicates Z: 17 18.222 2.156 0.567 0.505 0.875 0.688 CB 1.534 17 residues pruned to eliminate duplicates Z: 51 44.031 2.301 0.655 0.569 0.960 0.700 CB 1.594 53 residues pruned to eliminate duplicates Z: 6 9.751 1.883 0.905 0.320 1.000 0.400 CA 1.482 6 residues pruned to eliminate duplicates Z: 71 45.679 2.263 0.825 0.532 0.871 0.586 CB 1.471 71 residues pruned to eliminate duplicates Z: 17 16.942 2.171 0.580 0.440 0.812 0.500 CB 1.617 17 residues pruned to eliminate duplicates Z: 62 50.854 2.300 0.912 0.649 0.852 0.623 CB 1.511 62 residues pruned to eliminate duplicates Z: 17 16.861 2.138 0.534 0.447 0.875 0.500 CB 1.551 Z: 17 13.944 2.132 0.505 0.383 0.875 0.625 CB 1.406 34 residues pruned to eliminate duplicates Z: 17 15.268 2.126 0.584 0.385 0.875 0.625 CB 1.463 17 residues pruned to eliminate duplicates Z: 17 14.404 2.161 0.608 0.395 0.875 0.562 CB 1.324 17 residues pruned to eliminate duplicates 6 1.894 1.635 0.132 0.393 0.600 0.600 CB 0.854 ? Z: 80 46.961 2.232 0.645 0.549 0.886 0.570 CB 1.548 80 residues pruned to eliminate duplicates Z: 62 35.729 2.181 0.607 0.510 0.869 0.705 CB 1.487 62 residues pruned to eliminate duplicates Z: 52 46.413 2.306 0.786 0.575 0.902 0.725 CB 1.627 52 residues pruned to eliminate duplicates Z: 14 16.035 2.107 0.144 0.740 0.923 0.692 CB 1.613 14 residues pruned to eliminate duplicates Z: 16 20.825 2.159 0.493 0.652 0.933 0.733 CB 1.552 Z: 39 45.168 2.340 0.632 0.624 0.974 0.789 CB 1.753 55 residues pruned to eliminate duplicates Z: 23 24.732 2.161 0.577 0.556 0.955 0.727 CB 1.534 23 residues pruned to eliminate duplicates Z: 40 42.918 2.338 0.635 0.631 0.974 0.615 CB 1.631 40 residues pruned to eliminate duplicates Z: 43 39.364 2.279 0.661 0.598 0.929 0.667 CB 1.573 38 residues pruned to eliminate duplicates Z: 12 29.390 2.196 0.884 0.901 1.000 0.636 CB 1.528 12 residues pruned to eliminate duplicates Z: 38 42.777 2.339 0.672 0.609 0.973 0.676 CB 1.666 38 residues pruned to eliminate duplicates Z: 11 17.407 2.014 0.475 0.709 1.000 0.500 CB 1.533 Z: 35 42.352 2.322 0.749 0.609 0.941 0.706 CB 1.714 35 residues pruned to eliminate duplicates Z: 38 39.976 2.311 0.584 0.575 0.973 0.784 CB 1.717 38 residues pruned to eliminate duplicates Z: 34 31.095 2.280 0.739 0.490 0.879 0.636 CB 1.569 34 residues pruned to eliminate duplicates Z: 64 49.683 2.277 0.678 0.613 0.905 0.667 CB 1.627 64 residues pruned to eliminate duplicates Z: 57 43.146 2.230 0.703 0.532 0.929 0.661 CB 1.584 57 residues pruned to eliminate duplicates Z: 45 43.083 2.267 0.865 0.604 0.886 0.682 CB 1.570 45 residues pruned to eliminate duplicates Z: 25 37.315 2.343 0.785 0.573 1.000 0.708 CB 1.698 25 residues pruned to eliminate duplicates Z: 47 45.196 2.317 0.790 0.596 0.913 0.652 CB 1.606 39 residues pruned to eliminate duplicates Z: 6 5.871 1.771 0.849 0.369 0.600 0.600 CA 1.537 Z: 7 9.727 2.223 0.725 0.289 0.833 0.667 CA 1.575 Z: 15 27.863 2.206 0.811 0.713 0.929 0.786 CB 1.655 15 residues pruned to eliminate duplicates Z: 26 38.766 2.267 0.912 0.595 1.000 0.760 CB 1.633 26 residues pruned to eliminate duplicates Z: 63 52.867 2.330 0.765 0.602 0.935 0.645 CB 1.584 63 residues pruned to eliminate duplicates Z: 38 48.789 2.279 0.809 0.631 1.000 0.784 CB 1.720 49 residues pruned to eliminate duplicates Z: 13 32.221 2.187 1.030 0.851 0.917 0.583 CB 1.692 13 residues pruned to eliminate duplicates Z: 40 40.383 2.281 0.767 0.588 0.923 0.718 CB 1.598 40 residues pruned to eliminate duplicates Z: 79 48.922 2.226 0.743 0.557 0.872 0.641 CB 1.549 79 residues pruned to eliminate duplicates Z: 39 53.395 2.366 0.998 0.634 0.974 0.737 CB 1.659 39 residues pruned to eliminate duplicates Z: 13 41.200 2.214 0.976 0.934 1.000 0.750 CB 1.896 13 residues pruned to eliminate duplicates Z: 21 24.422 2.151 0.926 0.625 0.900 0.650 CB 1.302 21 residues pruned to eliminate duplicates Z: 28 41.899 2.355 0.972 0.593 0.963 0.667 CB 1.649 28 residues pruned to eliminate duplicates Z: 59 57.072 2.367 0.821 0.628 0.948 0.707 CB 1.626 59 residues pruned to eliminate duplicates Z: 41 50.750 2.323 0.890 0.628 0.975 0.700 CB 1.661 41 residues pruned to eliminate duplicates Z: 15 27.134 2.303 0.710 0.747 0.929 0.643 CB 1.591 15 residues pruned to eliminate duplicates Z: 51 43.575 2.212 0.929 0.537 0.920 0.560 CB 1.513 46 residues pruned to eliminate duplicates Z: 14 28.035 2.199 0.766 0.820 0.923 0.615 CB 1.643 22 residues pruned to eliminate duplicates Z: 13 32.122 2.336 0.811 0.885 1.000 0.500 CB 1.582 13 residues pruned to eliminate duplicates Z: 25 27.868 2.259 0.884 0.610 0.875 0.500 CB 1.377 25 residues pruned to eliminate duplicates Z: 48 49.707 2.350 0.985 0.621 0.894 0.660 CB 1.551 48 residues pruned to eliminate duplicates Z: 64 55.408 2.309 0.875 0.595 0.937 0.651 CB 1.572 64 residues pruned to eliminate duplicates Z: 74 65.985 2.353 0.942 0.608 0.945 0.699 CB 1.613 44 residues pruned to eliminate duplicates Z: 14 36.882 2.212 0.959 0.844 1.000 0.769 CB 1.757 14 residues pruned to eliminate duplicates Z: 80 54.129 2.280 0.826 0.564 0.899 0.671 CB 1.530 80 residues pruned to eliminate duplicates Z: 21 24.652 2.195 0.796 0.648 0.900 0.850 CB 1.354 21 residues pruned to eliminate duplicates Z: 90 47.549 2.201 0.808 0.537 0.854 0.618 CB 1.431 90 residues pruned to eliminate duplicates Z: 24 26.874 2.177 0.824 0.514 0.913 0.783 CB 1.524 24 residues pruned to eliminate duplicates Z: 61 50.608 2.241 0.845 0.607 0.950 0.683 CB 1.503 61 residues pruned to eliminate duplicates Z: 59 42.578 2.155 0.786 0.561 0.983 0.724 CB 1.393 59 residues pruned to eliminate duplicates Z: 60 47.242 2.241 0.812 0.625 0.898 0.712 CB 1.499 60 residues pruned to eliminate duplicates Z: 62 48.946 2.227 0.803 0.596 0.951 0.656 CB 1.498 62 residues pruned to eliminate duplicates Z: 39 33.357 2.220 0.637 0.586 0.895 0.684 CB 1.532 39 residues pruned to eliminate duplicates Z: 27 25.107 2.206 0.726 0.513 0.885 0.615 CB 1.444 27 residues pruned to eliminate duplicates Z: 26 33.855 2.295 0.875 0.612 0.960 0.720 CB 1.474 26 residues pruned to eliminate duplicates Z: 8 9.392 1.777 0.838 0.534 0.857 0.429 CA 1.227 8 residues pruned to eliminate duplicates Z: 54 42.082 2.229 0.764 0.567 0.943 0.585 CB 1.460 54 residues pruned to eliminate duplicates Z: 71 44.365 2.203 0.819 0.570 0.871 0.671 CB 1.419 71 residues pruned to eliminate duplicates Z: 35 43.348 2.425 0.685 0.694 0.941 0.676 CB 1.619 35 residues pruned to eliminate duplicates Z: 62 42.773 2.227 0.690 0.579 0.918 0.639 CB 1.469 62 residues pruned to eliminate duplicates Z: 50 41.902 2.312 0.738 0.674 0.898 0.571 CB 1.413 50 residues pruned to eliminate duplicates Z: 58 43.982 2.258 0.784 0.595 0.912 0.579 CB 1.448 58 residues pruned to eliminate duplicates Z: 51 39.790 2.266 0.799 0.675 0.840 0.640 CB 1.399 51 residues pruned to eliminate duplicates Z: 63 41.762 2.215 0.736 0.608 0.871 0.613 CB 1.429 63 residues pruned to eliminate duplicates Z: 61 45.129 2.239 0.751 0.621 0.917 0.600 CB 1.446 61 residues pruned to eliminate duplicates Z: 59 41.199 2.247 0.895 0.579 0.845 0.552 CB 1.393 59 residues pruned to eliminate duplicates Z: 61 50.091 2.280 0.877 0.637 0.867 0.550 CB 1.533 61 residues pruned to eliminate duplicates Z: 48 45.556 2.307 0.891 0.721 0.872 0.596 CB 1.431 48 residues pruned to eliminate duplicates Z: 32 49.165 2.382 1.136 0.726 0.903 0.774 CB 1.567 32 residues pruned to eliminate duplicates Z: 32 47.557 2.411 1.053 0.717 0.935 0.710 CB 1.516 32 residues pruned to eliminate duplicates Z: 64 47.675 2.235 0.910 0.597 0.905 0.587 CB 1.417 64 residues pruned to eliminate duplicates Z: 42 48.068 2.390 1.001 0.590 0.878 0.659 CB 1.640 42 residues pruned to eliminate duplicates Z: 51 43.004 2.262 0.790 0.661 0.920 0.600 CB 1.406 51 residues pruned to eliminate duplicates Z: 36 47.543 2.391 1.045 0.675 0.886 0.629 CB 1.579 36 residues pruned to eliminate duplicates Z: 42 39.954 2.265 0.953 0.607 0.878 0.634 CB 1.451 42 residues pruned to eliminate duplicates Z: 41 47.613 2.355 1.080 0.571 0.950 0.600 CB 1.511 41 residues pruned to eliminate duplicates Z: 38 45.343 2.370 1.150 0.640 0.865 0.649 CB 1.484 38 residues pruned to eliminate duplicates Z: 16 15.110 2.049 0.855 0.463 0.933 0.667 CB 1.142 16 residues pruned to eliminate duplicates Z: 55 44.263 2.329 0.895 0.605 0.852 0.556 CB 1.450 55 residues pruned to eliminate duplicates Z: 74 46.593 2.241 0.852 0.586 0.836 0.616 CB 1.448 74 residues pruned to eliminate duplicates Z: 35 46.808 2.395 0.906 0.672 0.882 0.706 CB 1.700 35 residues pruned to eliminate duplicates Z: 39 40.734 2.329 1.103 0.602 0.816 0.553 CB 1.502 39 residues pruned to eliminate duplicates Z: 73 44.904 2.156 0.872 0.530 0.889 0.597 CB 1.432 73 residues pruned to eliminate duplicates Z: 36 41.289 2.346 0.998 0.593 0.857 0.600 CB 1.590 36 residues pruned to eliminate duplicates Z: 59 37.821 2.226 0.778 0.611 0.793 0.552 CB 1.424 59 residues pruned to eliminate duplicates Z: 68 42.228 2.192 0.868 0.595 0.866 0.567 CB 1.329 68 residues pruned to eliminate duplicates Z: 13 14.434 2.124 1.199 0.499 0.833 0.583 CB 1.071 13 residues pruned to eliminate duplicates Z: 27 11.710 2.047 0.338 0.523 0.769 0.500 CB 1.065 27 residues pruned to eliminate duplicates Z: 43 41.379 2.327 1.045 0.611 0.833 0.571 CB 1.449 43 residues pruned to eliminate duplicates Z: 20 15.886 1.993 0.631 0.585 0.737 0.474 CB 1.403 20 residues pruned to eliminate duplicates Z: 65 47.846 2.246 0.917 0.606 0.875 0.562 CB 1.435 65 residues pruned to eliminate duplicates Z: 16 8.296 1.909 0.137 0.665 0.800 0.467 CB 1.059 16 residues pruned to eliminate duplicates Z: 15 10.667 2.032 0.195 0.725 0.857 0.643 CB 1.119 15 residues pruned to eliminate duplicates Z: 50 39.170 2.256 0.738 0.627 0.898 0.510 CB 1.409 50 residues pruned to eliminate duplicates Z: 15 12.391 1.976 0.228 0.732 1.000 0.643 CB 1.108 15 residues pruned to eliminate duplicates Z: 72 53.347 2.309 0.897 0.642 0.887 0.648 CB 1.427 72 residues pruned to eliminate duplicates Z: 24 18.929 2.130 0.439 0.545 0.913 0.739 CB 1.350 24 residues pruned to eliminate duplicates Z: 23 22.547 2.131 0.558 0.609 0.864 0.591 CB 1.512 23 residues pruned to eliminate duplicates Z: 65 40.273 2.142 0.616 0.605 0.906 0.625 CB 1.453 65 residues pruned to eliminate duplicates Z: 65 45.410 2.213 0.849 0.634 0.859 0.609 CB 1.422 65 residues pruned to eliminate duplicates Z: 65 48.372 2.208 0.908 0.625 0.875 0.609 CB 1.458 65 residues pruned to eliminate duplicates Z: 26 22.178 2.139 0.603 0.528 0.840 0.640 CB 1.498 26 residues pruned to eliminate duplicates Z: 61 45.878 2.234 0.830 0.594 0.867 0.650 CB 1.528 61 residues pruned to eliminate duplicates Z: 19 14.891 1.941 0.618 0.517 0.889 0.667 CB 1.236 19 residues pruned to eliminate duplicates Z: 17 18.479 2.125 0.762 0.430 0.812 0.625 CB 1.633 17 residues pruned to eliminate duplicates Z: 16 23.801 2.228 0.856 0.464 0.933 0.600 CB 1.651 16 residues pruned to eliminate duplicates Z: 11 26.139 2.352 0.934 0.469 1.000 0.600 CB 1.876 11 residues pruned to eliminate duplicates Z: 28 20.117 1.963 0.502 0.526 0.889 0.593 CB 1.440 28 residues pruned to eliminate duplicates Z: 18 19.896 2.114 0.720 0.407 0.882 0.588 CB 1.659 18 residues pruned to eliminate duplicates Z: 73 45.370 2.233 0.921 0.580 0.819 0.597 CB 1.408 73 residues pruned to eliminate duplicates Z: 18 16.935 2.067 0.703 0.416 0.824 0.647 CB 1.547 18 residues pruned to eliminate duplicates Z: 18 18.987 2.104 0.816 0.415 0.824 0.647 CB 1.601 18 residues pruned to eliminate duplicates Z: 15 3.358 1.502 0.119 0.130 0.714 0.500 CB 1.187 15 residues pruned to eliminate duplicates Z: 76 54.847 2.221 0.807 0.587 0.947 0.787 CB 1.534 74 residues pruned to eliminate duplicates Z: 16 13.851 1.977 0.182 0.755 0.933 0.667 CB 1.307 16 residues pruned to eliminate duplicates Z: 36 25.036 2.128 0.392 0.523 0.943 0.714 CB 1.481 36 residues pruned to eliminate duplicates Z: 38 32.340 2.230 0.477 0.647 0.919 0.811 CB 1.532 38 residues pruned to eliminate duplicates Z: 40 35.974 2.223 0.613 0.620 0.923 0.769 CB 1.554 40 residues pruned to eliminate duplicates Z: 62 48.094 2.194 0.782 0.607 0.951 0.639 CB 1.496 62 residues pruned to eliminate duplicates Z: 37 43.392 2.293 0.735 0.658 0.972 0.750 CB 1.614 37 residues pruned to eliminate duplicates Z: 60 44.795 2.228 0.659 0.627 0.949 0.763 CB 1.475 60 residues pruned to eliminate duplicates Z: 59 48.007 2.250 0.739 0.628 0.948 0.741 CB 1.507 59 residues pruned to eliminate duplicates Z: 59 47.472 2.252 0.749 0.619 0.914 0.707 CB 1.549 59 residues pruned to eliminate duplicates Z: 37 43.208 2.267 0.738 0.657 0.972 0.806 CB 1.624 37 residues pruned to eliminate duplicates Z: 45 43.205 2.245 0.715 0.622 0.955 0.727 CB 1.580 45 residues pruned to eliminate duplicates Z: 45 44.017 2.212 0.830 0.604 0.932 0.750 CB 1.593 45 residues pruned to eliminate duplicates Z: 42 35.712 2.180 0.726 0.613 0.927 0.780 CB 1.437 42 residues pruned to eliminate duplicates Z: 38 42.174 2.221 0.783 0.614 0.973 0.730 CB 1.616 38 residues pruned to eliminate duplicates Z: 42 42.853 2.249 0.823 0.604 0.927 0.780 CB 1.596 42 residues pruned to eliminate duplicates Z: 61 51.381 2.231 0.838 0.615 0.950 0.717 CB 1.527 61 residues pruned to eliminate duplicates Z: 39 38.319 2.229 0.711 0.609 0.947 0.868 CB 1.551 39 residues pruned to eliminate duplicates Z: 40 41.660 2.277 0.736 0.627 0.974 0.744 CB 1.537 40 residues pruned to eliminate duplicates Z: 61 52.996 2.230 0.854 0.594 0.967 0.700 CB 1.565 61 residues pruned to eliminate duplicates Z: 58 45.402 2.238 0.722 0.596 0.912 0.719 CB 1.561 58 residues pruned to eliminate duplicates Z: 42 39.489 2.248 0.817 0.599 0.878 0.756 CB 1.564 42 residues pruned to eliminate duplicates Z: 48 38.989 2.205 0.744 0.550 0.936 0.660 CB 1.506 48 residues pruned to eliminate duplicates Z: 60 48.683 2.242 0.797 0.618 0.932 0.695 CB 1.510 60 residues pruned to eliminate duplicates Z: 61 52.480 2.224 0.957 0.602 0.933 0.733 CB 1.514 61 residues pruned to eliminate duplicates Z: 60 53.390 2.245 0.873 0.612 0.983 0.729 CB 1.512 60 residues pruned to eliminate duplicates Z: 59 48.639 2.199 0.845 0.598 0.966 0.759 CB 1.485 59 residues pruned to eliminate duplicates Z: 46 42.735 2.241 0.854 0.592 0.911 0.644 CB 1.540 46 residues pruned to eliminate duplicates Z: 58 46.813 2.226 0.820 0.565 0.930 0.667 CB 1.545 58 residues pruned to eliminate duplicates Z: 25 25.843 2.128 0.814 0.569 0.917 0.500 CB 1.394 25 residues pruned to eliminate duplicates Z: 23 33.945 2.243 0.980 0.617 1.000 0.636 CB 1.458 23 residues pruned to eliminate duplicates Z: 17 21.969 2.081 0.920 0.709 0.875 0.688 CB 1.299 17 residues pruned to eliminate duplicates Z: 59 52.338 2.211 0.898 0.620 0.966 0.638 CB 1.514 59 residues pruned to eliminate duplicates Z: 17 26.209 2.141 1.055 0.658 0.938 0.438 CB 1.372 17 residues pruned to eliminate duplicates Z: 59 49.737 2.257 0.870 0.596 0.948 0.655 CB 1.488 59 residues pruned to eliminate duplicates Z: 26 31.477 2.113 0.939 0.594 0.960 0.720 CB 1.463 26 residues pruned to eliminate duplicates Z: 24 27.636 2.154 0.820 0.568 1.000 0.739 CB 1.376 24 residues pruned to eliminate duplicates Z: 26 26.519 2.091 0.769 0.594 0.960 0.640 CB 1.365 26 residues pruned to eliminate duplicates Z: 58 48.956 2.223 0.827 0.590 0.965 0.684 CB 1.518 58 residues pruned to eliminate duplicates Z: 24 30.938 2.142 0.999 0.591 1.000 0.826 CB 1.381 24 residues pruned to eliminate duplicates Z: 59 53.886 2.278 0.924 0.631 0.931 0.759 CB 1.533 59 residues pruned to eliminate duplicates Z: 60 52.363 2.276 0.883 0.619 0.932 0.746 CB 1.525 60 residues pruned to eliminate duplicates Z: 58 49.253 2.241 0.817 0.580 0.965 0.719 CB 1.537 58 residues pruned to eliminate duplicates Z: 14 33.717 2.209 1.098 0.906 1.000 0.846 CB 1.435 14 residues pruned to eliminate duplicates Z: 59 47.121 2.200 0.767 0.573 0.966 0.707 CB 1.537 59 residues pruned to eliminate duplicates Z: 17 28.973 2.305 0.777 0.680 1.000 0.750 CB 1.499 17 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 128 B: 6 C: 130 CC for partial structure against native data = 41.52 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.421, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.823 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1659 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 361 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 42.360 2.569 0.527 0.952 1.000 0.938 CB 1.859 B: 19 32.196 2.412 0.319 0.919 1.000 0.833 CB 1.680 C: 36 47.991 2.321 0.791 0.662 1.000 0.771 CB 1.679 D: 12 38.005 2.347 0.761 0.935 1.000 0.909 CB 1.932 E: 41 41.112 2.260 0.671 0.627 0.975 0.750 CB 1.567 37 residues pruned to eliminate duplicates F: 18 54.024 2.536 0.962 0.941 1.000 0.941 CB 1.828 19 residues pruned to eliminate duplicates G: 14 40.039 2.249 0.983 0.854 1.000 0.923 CB 1.839 H: 116 64.240 2.300 0.738 0.610 0.913 0.678 CB 1.478 44 residues pruned to eliminate duplicates I: 8 11.588 2.098 0.502 0.653 1.000 0.429 CB 1.206 J: 18 51.728 2.512 0.876 0.952 1.000 0.941 CB 1.835 18 residues pruned to eliminate duplicates K: 18 43.137 2.532 0.661 0.935 0.941 0.882 CB 1.842 18 residues pruned to eliminate duplicates L: 18 35.423 2.492 0.324 0.932 1.000 0.882 CB 1.819 18 residues pruned to eliminate duplicates M: 18 50.491 2.541 0.859 0.941 1.000 0.824 CB 1.799 18 residues pruned to eliminate duplicates N: 13 28.332 2.167 0.608 0.836 1.000 0.667 CB 1.757 13 residues pruned to eliminate duplicates O: 12 34.218 2.341 0.806 0.906 0.909 0.636 CB 1.910 12 residues pruned to eliminate duplicates P: 18 41.416 2.480 0.681 0.939 0.941 0.882 CB 1.779 17 residues pruned to eliminate duplicates Q: 79 50.320 2.232 0.750 0.575 0.910 0.577 CB 1.491 79 residues pruned to eliminate duplicates R: 20 34.162 2.328 0.568 0.910 0.947 0.895 CB 1.608 20 residues pruned to eliminate duplicates S: 18 17.396 2.126 0.556 0.423 0.882 0.529 CB 1.565 14 residues pruned to eliminate duplicates T: 18 19.109 2.028 0.813 0.438 0.882 0.706 CA 1.522 U: 18 15.796 2.063 0.628 0.433 0.824 0.647 CB 1.485 19 residues pruned to eliminate duplicates V: 15 35.593 2.123 0.831 0.879 1.000 1.000 CA 1.774 15 residues pruned to eliminate duplicates W: 14 25.677 2.056 0.554 0.837 1.000 0.692 CA 1.668 14 residues pruned to eliminate duplicates X: 14 36.543 2.236 0.904 0.857 1.000 0.923 CB 1.754 14 residues pruned to eliminate duplicates Y: 13 23.178 2.136 0.387 0.862 1.000 0.750 CB 1.659 13 residues pruned to eliminate duplicates Z: 17 44.656 2.518 0.856 0.948 0.938 0.875 CB 1.760 17 residues pruned to eliminate duplicates Z: 13 23.700 2.126 0.500 0.842 0.917 0.833 CB 1.744 13 residues pruned to eliminate duplicates Z: 17 18.661 2.141 0.593 0.470 0.875 0.688 CB 1.612 17 residues pruned to eliminate duplicates Z: 19 48.312 2.454 0.982 0.951 0.944 0.833 CB 1.709 19 residues pruned to eliminate duplicates Z: 20 36.127 2.361 0.802 0.879 0.895 0.737 CB 1.579 20 residues pruned to eliminate duplicates Z: 14 24.749 2.020 0.515 0.851 1.000 0.769 CA 1.661 14 residues pruned to eliminate duplicates Z: 17 17.851 2.129 0.470 0.422 0.938 0.562 CB 1.649 17 residues pruned to eliminate duplicates Z: 14 34.409 2.212 1.106 0.927 1.000 0.846 CB 1.436 Z: 17 48.204 2.542 0.752 0.945 1.000 0.750 CB 1.872 17 residues pruned to eliminate duplicates Z: 23 32.512 2.168 0.973 0.679 0.909 0.682 CB 1.512 23 residues pruned to eliminate duplicates Z: 10 12.315 2.261 0.512 0.443 0.889 0.556 CB 1.433 9 residues pruned to eliminate duplicates Z: 13 27.694 2.109 0.748 0.843 0.917 0.833 CB 1.761 13 residues pruned to eliminate duplicates Z: 19 30.458 2.374 0.442 0.880 0.889 0.833 CB 1.710 19 residues pruned to eliminate duplicates Z: 37 44.282 2.312 0.774 0.651 0.944 0.833 CB 1.655 37 residues pruned to eliminate duplicates Z: 12 13.136 2.203 0.939 0.372 0.818 0.545 CB 1.299 Z: 13 44.225 2.349 1.137 0.914 1.000 1.000 CB 1.799 13 residues pruned to eliminate duplicates Z: 20 42.199 2.310 0.997 0.909 0.947 0.842 CB 1.573 20 residues pruned to eliminate duplicates Z: 18 44.445 2.531 0.630 0.936 1.000 0.882 CB 1.819 18 residues pruned to eliminate duplicates Z: 12 31.865 2.383 0.867 0.919 1.000 1.000 CB 1.522 12 residues pruned to eliminate duplicates Z: 18 52.347 2.541 0.885 0.948 1.000 0.824 CB 1.831 18 residues pruned to eliminate duplicates Z: 18 50.824 2.509 0.897 0.936 1.000 0.941 CB 1.804 18 residues pruned to eliminate duplicates Z: 12 24.438 2.125 0.765 0.908 0.909 0.818 CA 1.535 16 residues pruned to eliminate duplicates Z: 14 25.626 2.034 0.532 0.872 1.000 0.846 CA 1.662 14 residues pruned to eliminate duplicates Z: 13 23.500 2.103 0.524 0.882 1.000 0.750 CB 1.531 13 residues pruned to eliminate duplicates Z: 11 23.363 2.319 0.782 0.458 1.000 0.700 CB 1.865 11 residues pruned to eliminate duplicates Z: 13 21.826 2.171 0.451 0.893 1.000 0.917 CB 1.436 13 residues pruned to eliminate duplicates Z: 14 23.710 2.039 0.408 0.864 1.000 0.692 CA 1.679 14 residues pruned to eliminate duplicates Z: 11 21.556 2.223 0.343 0.902 1.000 1.000 CB 1.629 11 residues pruned to eliminate duplicates Z: 20 28.186 2.337 0.292 0.909 0.947 0.842 CB 1.604 20 residues pruned to eliminate duplicates Z: 13 28.009 2.257 0.916 0.833 1.000 0.667 CB 1.403 13 residues pruned to eliminate duplicates Z: 19 38.571 2.333 0.963 0.896 0.944 0.833 CB 1.505 19 residues pruned to eliminate duplicates Z: 18 43.246 2.527 0.591 0.951 1.000 1.000 CB 1.798 18 residues pruned to eliminate duplicates Z: 12 20.682 2.102 0.548 0.888 0.909 0.818 CA 1.519 12 residues pruned to eliminate duplicates Z: 14 23.758 2.024 0.443 0.853 1.000 0.846 CA 1.666 14 residues pruned to eliminate duplicates Z: 21 35.349 2.238 1.056 0.656 1.000 0.500 CB 1.486 14 residues pruned to eliminate duplicates Z: 74 46.653 2.308 0.610 0.632 0.890 0.726 CB 1.458 64 residues pruned to eliminate duplicates Z: 19 50.740 2.428 1.101 0.909 1.000 0.833 CB 1.663 19 residues pruned to eliminate duplicates Z: 12 36.871 2.320 0.962 0.934 0.909 0.818 CB 1.872 12 residues pruned to eliminate duplicates Z: 14 32.900 2.214 0.848 0.832 1.000 0.769 CB 1.674 14 residues pruned to eliminate duplicates Z: 37 45.793 2.287 1.023 0.623 0.917 0.694 CB 1.602 37 residues pruned to eliminate duplicates Z: 13 34.722 2.322 1.132 0.911 1.000 0.917 CB 1.435 13 residues pruned to eliminate duplicates Z: 13 32.094 2.353 0.860 0.915 1.000 1.000 CB 1.496 13 residues pruned to eliminate duplicates Z: 99 52.796 2.229 0.818 0.555 0.857 0.571 CB 1.455 93 residues pruned to eliminate duplicates Z: 66 46.461 2.232 0.771 0.622 0.892 0.662 CB 1.456 51 residues pruned to eliminate duplicates Z: 63 38.806 2.182 0.462 0.582 0.952 0.645 CB 1.500 36 residues pruned to eliminate duplicates Z: 19 46.139 2.396 0.929 0.883 1.000 0.722 CB 1.701 19 residues pruned to eliminate duplicates Z: 39 42.757 2.246 1.061 0.623 0.921 0.632 CB 1.449 39 residues pruned to eliminate duplicates Z: 14 16.376 2.083 0.185 0.852 1.000 0.692 CB 1.361 14 residues pruned to eliminate duplicates Z: 18 57.440 2.513 1.073 0.939 1.000 0.882 CB 1.858 18 residues pruned to eliminate duplicates Z: 28 33.047 2.270 0.617 0.577 1.000 0.741 CB 1.608 28 residues pruned to eliminate duplicates Z: 14 30.747 2.154 0.970 0.889 1.000 0.846 CB 1.446 14 residues pruned to eliminate duplicates Z: 41 39.122 2.253 0.663 0.624 0.950 0.825 CB 1.546 41 residues pruned to eliminate duplicates Z: 7 12.476 2.402 0.588 0.706 0.833 0.833 CB 1.329 7 residues pruned to eliminate duplicates Z: 19 46.402 2.400 0.896 0.943 0.944 0.778 CB 1.763 19 residues pruned to eliminate duplicates Z: 50 47.633 2.196 0.905 0.649 0.939 0.653 CB 1.508 50 residues pruned to eliminate duplicates Z: 53 43.018 2.316 0.930 0.602 0.846 0.635 CB 1.431 53 residues pruned to eliminate duplicates Z: 18 43.180 2.515 0.570 0.926 1.000 0.882 CB 1.859 18 residues pruned to eliminate duplicates Z: 79 51.252 2.211 0.752 0.549 0.910 0.679 CB 1.569 79 residues pruned to eliminate duplicates Z: 14 23.314 1.989 0.426 0.861 1.000 0.769 CB 1.676 14 residues pruned to eliminate duplicates Z: 12 25.269 2.135 0.677 0.912 1.000 0.727 CA 1.507 12 residues pruned to eliminate duplicates Z: 39 40.759 2.289 0.724 0.664 0.895 0.737 CB 1.608 39 residues pruned to eliminate duplicates Z: 14 39.128 2.257 0.967 0.863 1.000 0.846 CA 1.794 14 residues pruned to eliminate duplicates Z: 19 45.628 2.410 1.000 0.898 0.944 0.556 CB 1.691 19 residues pruned to eliminate duplicates Z: 12 17.080 2.166 0.323 0.867 0.909 0.727 CB 1.446 12 residues pruned to eliminate duplicates Z: 13 20.182 2.183 0.386 0.864 1.000 0.750 CB 1.412 13 residues pruned to eliminate duplicates Z: 12 27.093 2.130 0.830 0.901 1.000 0.818 CA 1.495 12 residues pruned to eliminate duplicates Z: 12 18.931 2.103 0.381 0.911 0.909 0.727 CA 1.533 12 residues pruned to eliminate duplicates Z: 19 47.126 2.432 0.943 0.913 1.000 0.778 CB 1.663 19 residues pruned to eliminate duplicates Z: 15 36.666 2.097 0.965 0.880 1.000 0.857 CB 1.723 15 residues pruned to eliminate duplicates Z: 10 13.024 2.141 0.399 0.842 0.889 0.778 CB 1.216 10 residues pruned to eliminate duplicates Z: 12 41.052 2.310 0.986 0.945 1.000 0.909 CB 1.868 12 residues pruned to eliminate duplicates Z: 13 25.597 2.151 0.433 0.867 1.000 0.833 CA 1.754 13 residues pruned to eliminate duplicates Z: 13 14.865 2.148 0.062 0.868 1.000 0.917 CB 1.375 13 residues pruned to eliminate duplicates Z: 14 14.402 2.053 0.056 0.872 1.000 0.846 CB 1.343 14 residues pruned to eliminate duplicates Z: 45 45.361 2.364 0.986 0.597 0.886 0.614 CB 1.498 45 residues pruned to eliminate duplicates Z: 12 21.928 2.098 0.463 0.913 1.000 0.727 CA 1.524 12 residues pruned to eliminate duplicates Z: 13 28.457 2.321 0.813 0.879 1.000 0.833 CB 1.416 13 residues pruned to eliminate duplicates Z: 19 48.773 2.430 1.014 0.898 1.000 0.778 CB 1.680 19 residues pruned to eliminate duplicates Z: 39 44.271 2.261 0.789 0.599 0.974 0.763 CB 1.659 39 residues pruned to eliminate duplicates Z: 13 24.270 2.218 0.615 0.896 1.000 0.833 CB 1.401 13 residues pruned to eliminate duplicates Z: 13 14.446 2.168 0.360 0.817 0.917 0.833 CB 1.171 13 residues pruned to eliminate duplicates Z: 6 10.208 1.764 0.580 0.812 1.000 0.800 CA 1.248 6 residues pruned to eliminate duplicates Z: 8 14.955 2.179 0.704 0.464 1.000 0.714 CB 1.580 8 residues pruned to eliminate duplicates Z: 44 43.387 2.347 0.685 0.665 0.953 0.721 CB 1.507 44 residues pruned to eliminate duplicates Z: 12 18.792 2.115 0.257 0.923 1.000 0.909 CA 1.498 12 residues pruned to eliminate duplicates Z: 18 56.283 2.526 1.060 0.952 1.000 0.941 CB 1.806 18 residues pruned to eliminate duplicates Z: 7 11.617 1.834 1.010 0.601 0.833 0.500 CA 1.402 7 residues pruned to eliminate duplicates Z: 60 45.667 2.245 0.838 0.597 0.898 0.661 CB 1.462 60 residues pruned to eliminate duplicates Z: 20 32.546 2.318 0.437 0.884 1.000 0.842 CB 1.621 20 residues pruned to eliminate duplicates Z: 41 44.224 2.389 0.759 0.669 0.900 0.750 CB 1.581 41 residues pruned to eliminate duplicates Z: 18 16.675 2.058 0.615 0.433 0.941 0.588 CB 1.387 18 residues pruned to eliminate duplicates Z: 14 21.737 1.977 0.315 0.865 1.000 0.923 CB 1.699 14 residues pruned to eliminate duplicates Z: 13 26.638 2.171 0.801 0.842 0.833 0.833 CB 1.759 13 residues pruned to eliminate duplicates Z: 11 18.996 2.139 0.373 0.858 1.000 0.600 CB 1.506 11 residues pruned to eliminate duplicates Z: 12 19.337 2.081 0.370 0.895 1.000 0.727 CA 1.466 12 residues pruned to eliminate duplicates Z: 12 30.750 2.324 0.607 0.917 0.909 0.909 CA 1.927 12 residues pruned to eliminate duplicates Z: 14 32.635 2.194 0.737 0.877 1.000 1.000 CB 1.724 14 residues pruned to eliminate duplicates Z: 19 51.993 2.406 1.065 0.916 1.000 0.833 CB 1.743 19 residues pruned to eliminate duplicates Z: 10 20.290 2.116 0.537 0.878 1.000 0.889 CA 1.508 10 residues pruned to eliminate duplicates Z: 6 5.033 1.783 0.386 0.823 0.800 0.800 CB 0.860 6 residues pruned to eliminate duplicates Z: 12 14.902 2.008 0.379 0.867 1.000 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 15 16.725 1.968 0.423 0.804 0.929 0.714 CB 1.318 15 residues pruned to eliminate duplicates Z: 24 24.878 2.264 0.951 0.608 0.870 0.696 CB 1.218 24 residues pruned to eliminate duplicates Z: 19 32.364 2.386 0.318 0.915 1.000 0.889 CB 1.714 19 residues pruned to eliminate duplicates Z: 13 19.265 2.149 0.385 0.867 1.000 0.750 CB 1.367 13 residues pruned to eliminate duplicates Z: 21 21.451 2.032 0.535 0.592 0.950 0.550 CB 1.483 21 residues pruned to eliminate duplicates Z: 27 27.697 2.259 0.673 0.545 0.885 0.808 CB 1.554 27 residues pruned to eliminate duplicates Z: 20 13.522 2.032 0.388 0.449 0.895 0.632 CB 1.296 20 residues pruned to eliminate duplicates Z: 13 10.387 1.992 0.637 0.330 0.833 0.333 CB 1.330 13 residues pruned to eliminate duplicates Z: 13 31.005 2.207 0.872 0.927 1.000 1.000 CB 1.518 13 residues pruned to eliminate duplicates Z: 17 13.834 2.123 0.598 0.411 0.875 0.500 CB 1.278 18 residues pruned to eliminate duplicates Z: 18 44.094 2.446 0.788 0.946 1.000 0.588 CB 1.692 18 residues pruned to eliminate duplicates Z: 11 10.992 2.018 0.234 0.813 0.900 0.700 CB 1.181 11 residues pruned to eliminate duplicates Z: 13 29.472 2.168 0.565 0.878 1.000 0.667 CB 1.819 13 residues pruned to eliminate duplicates Z: 46 40.814 2.268 0.942 0.541 0.889 0.600 CB 1.494 46 residues pruned to eliminate duplicates Z: 62 53.598 2.303 0.803 0.563 0.967 0.672 CB 1.607 62 residues pruned to eliminate duplicates Z: 42 38.397 2.324 0.932 0.561 0.805 0.561 CB 1.564 42 residues pruned to eliminate duplicates Z: 77 52.843 2.263 0.866 0.585 0.895 0.553 CB 1.478 77 residues pruned to eliminate duplicates Z: 49 43.225 2.229 0.780 0.716 0.917 0.667 CB 1.411 49 residues pruned to eliminate duplicates Z: 12 20.811 2.103 0.536 0.898 0.909 0.909 CA 1.528 12 residues pruned to eliminate duplicates Z: 56 40.940 2.190 0.605 0.608 0.945 0.782 CB 1.500 56 residues pruned to eliminate duplicates Z: 65 51.630 2.305 0.764 0.604 0.906 0.703 CB 1.586 65 residues pruned to eliminate duplicates Z: 14 30.315 2.223 0.822 0.890 0.923 0.846 CB 1.617 14 residues pruned to eliminate duplicates Z: 22 40.605 2.309 1.145 0.674 1.000 0.810 CB 1.524 22 residues pruned to eliminate duplicates Z: 26 30.985 2.096 0.905 0.655 0.960 0.600 CB 1.400 26 residues pruned to eliminate duplicates Z: 16 12.862 1.916 0.555 0.558 0.800 0.667 CB 1.318 16 residues pruned to eliminate duplicates Z: 19 31.644 2.395 0.244 0.939 1.000 0.889 CB 1.740 19 residues pruned to eliminate duplicates Z: 43 43.049 2.196 0.866 0.598 0.976 0.786 CB 1.512 43 residues pruned to eliminate duplicates Z: 15 24.651 2.087 0.599 0.762 0.929 0.929 CB 1.684 15 residues pruned to eliminate duplicates Z: 58 43.136 2.220 0.649 0.570 0.965 0.579 CB 1.512 58 residues pruned to eliminate duplicates Z: 14 19.968 2.072 0.691 0.621 0.923 0.846 CB 1.527 14 residues pruned to eliminate duplicates Z: 43 47.634 2.368 0.971 0.572 0.881 0.548 CB 1.667 43 residues pruned to eliminate duplicates Z: 13 40.119 2.365 1.097 0.895 1.000 0.667 CB 1.674 13 residues pruned to eliminate duplicates Z: 13 18.616 2.303 0.984 0.467 0.833 0.667 CB 1.459 13 residues pruned to eliminate duplicates Z: 6 6.214 1.703 -0.045 0.834 1.000 1.000 CA 1.282 6 residues pruned to eliminate duplicates Z: 7 6.600 1.574 0.521 0.705 0.833 0.500 CB 1.121 Z: 6 5.235 1.772 0.424 0.764 1.000 0.400 CB 0.734 6 residues pruned to eliminate duplicates Z: 18 49.965 2.463 0.872 0.956 1.000 0.882 CB 1.805 18 residues pruned to eliminate duplicates Z: 11 15.674 2.183 0.145 0.877 0.800 0.800 CB 1.801 11 residues pruned to eliminate duplicates Z: 7 6.443 1.561 0.408 0.728 1.000 0.500 CA 0.974 7 residues pruned to eliminate duplicates Z: 25 40.248 2.333 0.825 0.670 1.000 0.625 CB 1.648 25 residues pruned to eliminate duplicates Z: 49 44.366 2.214 0.869 0.601 0.938 0.646 CB 1.499 49 residues pruned to eliminate duplicates Z: 51 50.221 2.301 0.886 0.608 0.920 0.660 CB 1.606 51 residues pruned to eliminate duplicates Z: 24 21.390 2.060 0.567 0.583 0.913 0.783 CB 1.397 24 residues pruned to eliminate duplicates Z: 12 15.133 2.019 0.316 0.773 1.000 0.455 CB 1.349 12 residues pruned to eliminate duplicates Z: 102 56.395 2.249 0.696 0.562 0.871 0.634 CB 1.589 56 residues pruned to eliminate duplicates Z: 18 45.803 2.534 0.618 0.930 1.000 0.824 CB 1.895 18 residues pruned to eliminate duplicates Z: 8 9.132 2.051 0.591 0.433 1.000 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 62 53.978 2.246 0.914 0.596 0.951 0.639 CB 1.543 62 residues pruned to eliminate duplicates Z: 21 23.828 2.196 0.455 0.578 1.000 0.700 CB 1.546 21 residues pruned to eliminate duplicates Z: 63 43.670 2.242 0.626 0.618 0.919 0.645 CB 1.481 63 residues pruned to eliminate duplicates Z: 14 20.678 2.062 0.550 0.895 1.000 0.846 CB 1.286 14 residues pruned to eliminate duplicates Z: 47 50.782 2.350 0.865 0.617 0.935 0.717 CB 1.636 47 residues pruned to eliminate duplicates Z: 12 12.681 2.034 0.140 0.827 1.000 0.818 CB 1.243 12 residues pruned to eliminate duplicates Z: 14 25.763 2.102 0.812 0.920 1.000 0.846 CB 1.321 14 residues pruned to eliminate duplicates Z: 46 43.793 2.328 0.999 0.593 0.867 0.644 CB 1.481 46 residues pruned to eliminate duplicates Z: 9 10.647 2.329 0.500 0.470 0.750 0.625 CB 1.480 9 residues pruned to eliminate duplicates Z: 19 57.191 2.354 1.180 0.960 1.000 0.833 CB 1.800 19 residues pruned to eliminate duplicates Z: 60 49.499 2.242 0.805 0.612 0.966 0.729 CB 1.482 60 residues pruned to eliminate duplicates Z: 12 36.015 2.526 0.806 0.760 1.000 0.909 CB 1.890 12 residues pruned to eliminate duplicates Z: 61 47.834 2.281 0.885 0.603 0.900 0.633 CB 1.448 61 residues pruned to eliminate duplicates Z: 18 59.024 2.514 1.139 0.960 1.000 0.824 CB 1.824 18 residues pruned to eliminate duplicates Z: 12 16.210 2.089 0.131 0.828 1.000 0.545 CB 1.558 12 residues pruned to eliminate duplicates Z: 12 23.374 2.166 0.553 0.848 1.000 0.727 CB 1.554 12 residues pruned to eliminate duplicates Z: 13 40.763 2.306 1.063 0.883 1.000 0.833 CB 1.789 13 residues pruned to eliminate duplicates Z: 12 24.269 2.180 0.828 0.829 0.909 0.818 CB 1.520 12 residues pruned to eliminate duplicates Z: 12 12.272 2.066 0.030 0.842 1.000 0.727 CB 1.295 12 residues pruned to eliminate duplicates Z: 18 48.265 2.477 0.908 0.921 1.000 0.706 CB 1.744 24 residues pruned to eliminate duplicates Z: 15 22.705 2.098 1.195 0.826 0.857 0.786 CB 1.160 15 residues pruned to eliminate duplicates Z: 7 4.150 1.517 0.447 0.535 0.833 0.833 CB 0.894 7 residues pruned to eliminate duplicates Z: 13 19.329 2.143 0.503 0.792 0.833 0.750 CB 1.608 13 residues pruned to eliminate duplicates Z: 13 11.060 1.811 0.525 0.800 0.833 0.583 CB 1.067 13 residues pruned to eliminate duplicates Z: 13 20.304 2.072 0.523 0.832 0.917 0.667 CB 1.520 13 residues pruned to eliminate duplicates Z: 13 34.393 2.327 0.771 0.890 1.000 0.917 CB 1.733 13 residues pruned to eliminate duplicates Z: 24 25.162 2.024 0.682 0.562 0.957 0.522 CB 1.518 24 residues pruned to eliminate duplicates Z: 9 11.218 2.334 0.496 0.493 0.875 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 17 44.258 2.451 0.985 0.922 0.938 0.750 CB 1.706 17 residues pruned to eliminate duplicates Z: 12 22.090 2.026 0.792 0.915 0.909 0.727 CA 1.426 12 residues pruned to eliminate duplicates Z: 10 11.463 2.177 0.546 0.446 0.778 0.444 CB 1.544 10 residues pruned to eliminate duplicates Z: 14 27.629 2.217 0.629 0.888 1.000 0.923 CB 1.529 14 residues pruned to eliminate duplicates Z: 43 39.667 2.236 0.747 0.596 0.881 0.667 CB 1.623 43 residues pruned to eliminate duplicates Z: 7 2.678 1.510 0.298 0.250 0.667 0.333 CB 1.116 Z: 13 13.888 1.929 0.584 0.819 0.917 0.750 CB 1.086 13 residues pruned to eliminate duplicates Z: 15 27.936 2.125 0.752 0.816 0.929 0.857 CB 1.641 15 residues pruned to eliminate duplicates Z: 18 32.754 2.464 0.339 0.920 1.000 0.882 CB 1.695 18 residues pruned to eliminate duplicates Z: 60 59.259 2.321 0.912 0.650 0.932 0.644 CB 1.622 60 residues pruned to eliminate duplicates Z: 6 4.235 1.620 -0.235 0.794 1.000 1.000 CB 1.181 Z: 16 20.015 2.140 0.700 0.512 0.867 0.667 CB 1.621 16 residues pruned to eliminate duplicates Z: 13 23.915 2.164 0.763 0.867 1.000 0.833 CB 1.324 13 residues pruned to eliminate duplicates Z: 13 15.855 2.042 0.360 0.759 0.917 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 53 45.450 2.280 0.940 0.653 0.846 0.615 CB 1.461 53 residues pruned to eliminate duplicates Z: 40 43.745 2.269 0.837 0.555 0.974 0.744 CB 1.636 40 residues pruned to eliminate duplicates Z: 13 32.101 2.270 1.027 0.928 1.000 0.833 CB 1.410 13 residues pruned to eliminate duplicates Z: 22 16.692 2.091 0.586 0.659 0.905 0.619 CB 1.047 22 residues pruned to eliminate duplicates Z: 12 26.540 2.195 0.648 0.932 0.909 0.818 CB 1.699 12 residues pruned to eliminate duplicates Z: 14 25.205 2.176 0.766 0.857 1.000 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 45 39.702 2.296 0.851 0.647 0.841 0.614 CB 1.460 45 residues pruned to eliminate duplicates Z: 12 24.421 2.233 0.418 0.874 1.000 0.727 CA 1.692 12 residues pruned to eliminate duplicates Z: 11 12.153 2.015 0.203 0.799 0.800 0.800 CB 1.526 Z: 27 19.419 2.054 0.833 0.452 0.846 0.615 CB 1.255 25 residues pruned to eliminate duplicates Z: 6 4.824 1.612 0.163 0.838 1.000 0.600 CB 0.860 Z: 40 43.349 2.350 0.673 0.629 0.974 0.769 CB 1.605 40 residues pruned to eliminate duplicates Z: 25 25.716 2.088 0.546 0.602 0.958 0.583 CB 1.540 25 residues pruned to eliminate duplicates Z: 18 56.310 2.399 1.240 0.955 1.000 0.294 CB 1.746 18 residues pruned to eliminate duplicates Z: 18 14.667 1.992 0.431 0.461 0.941 0.647 CB 1.380 18 residues pruned to eliminate duplicates Z: 41 37.076 2.234 0.684 0.625 0.925 0.750 CB 1.498 41 residues pruned to eliminate duplicates Z: 76 46.976 2.232 0.770 0.576 0.880 0.627 CB 1.450 76 residues pruned to eliminate duplicates Z: 43 39.514 2.163 0.848 0.571 0.952 0.762 CB 1.496 43 residues pruned to eliminate duplicates Z: 16 21.160 2.240 0.417 0.682 1.000 0.733 CB 1.456 16 residues pruned to eliminate duplicates Z: 99 68.905 2.312 0.944 0.584 0.918 0.622 CB 1.555 44 residues pruned to eliminate duplicates Z: 10 20.754 2.144 0.559 0.872 1.000 0.778 CA 1.508 21 residues pruned to eliminate duplicates Z: 6 12.076 1.718 0.738 0.797 1.000 0.800 CA 1.394 6 residues pruned to eliminate duplicates Z: 53 46.622 2.278 0.881 0.646 0.904 0.635 CB 1.457 53 residues pruned to eliminate duplicates Z: 20 37.668 2.286 0.987 0.893 0.947 0.684 CB 1.442 20 residues pruned to eliminate duplicates Z: 9 3.612 1.502 -0.061 0.533 0.875 0.875 CB 1.001 Z: 45 42.278 2.232 0.863 0.566 0.932 0.682 CB 1.543 45 residues pruned to eliminate duplicates Z: 19 17.467 2.241 0.763 0.352 0.778 0.444 CB 1.572 19 residues pruned to eliminate duplicates Z: 18 13.201 2.265 0.574 0.307 0.824 0.353 CB 1.351 18 residues pruned to eliminate duplicates Z: 59 44.673 2.209 0.825 0.532 0.914 0.672 CB 1.543 41 residues pruned to eliminate duplicates Z: 14 14.330 1.944 0.364 0.818 0.923 0.462 CB 1.232 14 residues pruned to eliminate duplicates Z: 12 23.263 2.110 0.601 0.934 1.000 0.818 CA 1.448 12 residues pruned to eliminate duplicates Z: 65 43.091 2.207 0.778 0.559 0.891 0.625 CB 1.456 65 residues pruned to eliminate duplicates Z: 14 24.250 2.432 0.741 0.609 0.769 0.615 CB 1.862 14 residues pruned to eliminate duplicates Z: 12 16.779 2.031 0.506 0.817 0.909 0.545 CB 1.381 12 residues pruned to eliminate duplicates Z: 16 18.872 2.160 0.654 0.496 0.933 0.867 CB 1.467 16 residues pruned to eliminate duplicates Z: 13 19.667 2.086 0.380 0.803 1.000 0.750 CB 1.515 13 residues pruned to eliminate duplicates Z: 39 35.822 2.149 0.711 0.584 0.921 0.632 CB 1.583 39 residues pruned to eliminate duplicates Z: 18 28.232 2.076 1.064 0.729 1.000 0.706 CB 1.300 18 residues pruned to eliminate duplicates Z: 32 56.324 2.412 1.292 0.763 0.871 0.774 CB 1.664 32 residues pruned to eliminate duplicates Z: 15 14.927 1.830 0.493 0.730 0.857 0.500 CB 1.385 15 residues pruned to eliminate duplicates Z: 15 19.202 2.221 0.700 0.515 0.857 0.643 CB 1.562 15 residues pruned to eliminate duplicates Z: 73 44.590 2.252 0.607 0.585 0.903 0.639 CB 1.483 73 residues pruned to eliminate duplicates Z: 9 3.422 1.744 0.347 0.116 0.750 0.375 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 12.287 2.204 0.292 0.759 0.875 0.625 CB 1.385 9 residues pruned to eliminate duplicates Z: 16 13.939 1.990 0.300 0.569 0.867 0.800 CB 1.502 16 residues pruned to eliminate duplicates Z: 44 42.791 2.294 0.944 0.599 0.884 0.605 CB 1.507 44 residues pruned to eliminate duplicates Z: 61 51.128 2.238 0.902 0.622 0.933 0.733 CB 1.481 61 residues pruned to eliminate duplicates Z: 29 32.689 2.258 0.837 0.551 0.857 0.571 CB 1.654 29 residues pruned to eliminate duplicates Z: 6 2.774 1.443 -0.094 0.644 0.800 0.800 N 1.038 6 residues pruned to eliminate duplicates Z: 7 4.168 1.875 0.645 0.612 0.667 0.333 CB 0.744 7 residues pruned to eliminate duplicates Z: 42 47.843 2.336 0.998 0.659 0.902 0.707 CB 1.530 42 residues pruned to eliminate duplicates Z: 7 5.940 1.861 0.033 0.569 1.000 0.833 CA 1.179 7 residues pruned to eliminate duplicates Z: 33 35.707 2.267 0.623 0.565 0.969 0.781 CB 1.663 33 residues pruned to eliminate duplicates Z: 61 46.387 2.180 0.737 0.626 0.950 0.683 CB 1.479 61 residues pruned to eliminate duplicates Z: 12 12.332 1.949 0.233 0.847 1.000 0.818 CB 1.149 12 residues pruned to eliminate duplicates Z: 14 17.325 1.911 0.414 0.835 0.923 0.462 CB 1.443 14 residues pruned to eliminate duplicates Z: 21 10.837 1.741 0.703 0.392 0.800 0.550 CB 1.145 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 17.116 2.143 0.371 0.531 0.909 0.545 CB 1.324 23 residues pruned to eliminate duplicates Z: 58 48.499 2.264 0.868 0.662 0.895 0.614 CB 1.461 58 residues pruned to eliminate duplicates Z: 28 21.498 2.118 0.442 0.540 0.926 0.630 CB 1.408 28 residues pruned to eliminate duplicates Z: 58 39.867 2.198 0.750 0.544 0.895 0.544 CB 1.469 28 residues pruned to eliminate duplicates Z: 7 4.872 1.632 0.411 0.303 1.000 0.500 CB 1.076 Z: 6 8.999 2.056 0.517 0.442 1.000 0.800 CB 1.369 Z: 17 16.389 2.096 0.524 0.457 0.875 0.688 CB 1.532 17 residues pruned to eliminate duplicates Z: 16 18.591 2.183 0.672 0.445 0.933 0.800 CB 1.490 16 residues pruned to eliminate duplicates Z: 17 15.973 2.158 0.452 0.451 0.938 0.688 CB 1.428 17 residues pruned to eliminate duplicates Z: 28 19.819 2.100 0.488 0.530 0.815 0.556 CB 1.454 28 residues pruned to eliminate duplicates Z: 15 17.685 2.273 0.579 0.453 1.000 0.929 CB 1.382 15 residues pruned to eliminate duplicates Z: 18 15.124 2.120 0.502 0.405 0.941 0.529 CB 1.353 18 residues pruned to eliminate duplicates Z: 16 15.639 2.176 0.612 0.456 0.867 0.600 CB 1.389 16 residues pruned to eliminate duplicates Z: 17 16.099 2.142 0.610 0.427 0.938 0.625 CB 1.342 17 residues pruned to eliminate duplicates Z: 17 12.111 2.114 0.626 0.398 0.812 0.625 CB 1.207 17 residues pruned to eliminate duplicates Z: 57 41.130 2.284 0.588 0.531 0.911 0.643 CB 1.614 57 residues pruned to eliminate duplicates Z: 37 25.122 2.137 0.396 0.521 0.861 0.694 CB 1.597 37 residues pruned to eliminate duplicates Z: 105 58.332 2.261 0.781 0.561 0.856 0.635 CB 1.566 105 residues pruned to eliminate duplicates Z: 45 50.040 2.355 0.772 0.627 0.932 0.795 CB 1.721 45 residues pruned to eliminate duplicates Z: 57 47.315 2.265 0.729 0.563 0.946 0.714 CB 1.604 57 residues pruned to eliminate duplicates Z: 109 60.065 2.281 0.794 0.579 0.870 0.574 CB 1.504 109 residues pruned to eliminate duplicates Z: 40 47.596 2.385 0.659 0.643 0.974 0.744 CB 1.730 40 residues pruned to eliminate duplicates Z: 110 58.162 2.268 0.811 0.555 0.872 0.615 CB 1.475 110 residues pruned to eliminate duplicates Z: 65 56.130 2.286 0.851 0.597 0.938 0.734 CB 1.613 65 residues pruned to eliminate duplicates Z: 64 46.906 2.312 0.698 0.575 0.905 0.651 CB 1.548 74 residues pruned to eliminate duplicates Z: 11 27.211 2.313 0.586 0.920 0.900 0.700 CB 1.836 11 residues pruned to eliminate duplicates Z: 66 52.719 2.297 0.810 0.581 0.908 0.600 CB 1.602 66 residues pruned to eliminate duplicates Z: 40 47.753 2.371 0.737 0.638 0.949 0.744 CB 1.720 40 residues pruned to eliminate duplicates Z: 39 50.986 2.379 0.754 0.636 0.974 0.789 CB 1.791 39 residues pruned to eliminate duplicates Z: 35 52.965 2.408 0.769 0.661 1.000 0.794 CB 1.837 35 residues pruned to eliminate duplicates Z: 36 53.758 2.394 0.795 0.677 1.000 0.829 CB 1.797 36 residues pruned to eliminate duplicates Z: 39 44.941 2.338 0.834 0.600 0.895 0.737 CB 1.727 39 residues pruned to eliminate duplicates Z: 38 44.677 2.305 0.732 0.620 0.919 0.703 CB 1.788 38 residues pruned to eliminate duplicates Z: 41 47.951 2.371 0.726 0.627 0.975 0.700 CB 1.687 41 residues pruned to eliminate duplicates Z: 60 57.229 2.359 0.781 0.648 0.932 0.678 CB 1.657 62 residues pruned to eliminate duplicates Z: 7 10.872 1.946 0.597 0.423 1.000 0.667 CA 1.548 7 residues pruned to eliminate duplicates Z: 41 38.269 2.323 0.666 0.614 0.875 0.700 CB 1.605 41 residues pruned to eliminate duplicates Z: 29 35.915 2.325 0.824 0.571 0.929 0.821 CB 1.609 29 residues pruned to eliminate duplicates Z: 37 45.735 2.329 0.705 0.659 0.972 0.806 CB 1.703 37 residues pruned to eliminate duplicates Z: 56 45.488 2.298 0.763 0.541 0.909 0.709 CB 1.601 56 residues pruned to eliminate duplicates Z: 40 46.663 2.276 0.812 0.599 0.949 0.744 CB 1.738 40 residues pruned to eliminate duplicates Z: 60 60.664 2.365 0.842 0.635 0.966 0.712 CB 1.654 60 residues pruned to eliminate duplicates Z: 36 50.590 2.338 0.812 0.673 1.000 0.771 CB 1.721 36 residues pruned to eliminate duplicates Z: 62 54.404 2.331 0.796 0.600 0.934 0.705 CB 1.619 62 residues pruned to eliminate duplicates Z: 25 24.390 2.130 0.709 0.499 0.833 0.625 CB 1.643 25 residues pruned to eliminate duplicates Z: 51 40.716 2.235 0.764 0.508 0.940 0.680 CB 1.541 51 residues pruned to eliminate duplicates Z: 64 47.915 2.289 0.657 0.577 0.921 0.667 CB 1.605 61 residues pruned to eliminate duplicates Z: 13 30.271 2.192 1.007 0.832 0.833 0.750 CB 1.790 13 residues pruned to eliminate duplicates Z: 60 56.196 2.347 0.810 0.612 0.949 0.610 CB 1.632 60 residues pruned to eliminate duplicates Z: 59 49.451 2.324 0.806 0.585 0.862 0.655 CB 1.653 59 residues pruned to eliminate duplicates Z: 105 61.271 2.288 0.729 0.606 0.885 0.683 CB 1.553 105 residues pruned to eliminate duplicates Z: 58 53.686 2.316 0.780 0.604 0.965 0.737 CB 1.620 58 residues pruned to eliminate duplicates Z: 51 47.848 2.328 0.870 0.568 0.920 0.740 CB 1.582 51 residues pruned to eliminate duplicates Z: 48 52.326 2.360 0.949 0.598 0.915 0.723 CB 1.652 48 residues pruned to eliminate duplicates Z: 52 40.860 2.291 0.850 0.539 0.882 0.667 CB 1.472 52 residues pruned to eliminate duplicates Z: 46 52.014 2.341 0.861 0.596 0.956 0.778 CB 1.699 46 residues pruned to eliminate duplicates Z: 33 39.248 2.307 0.975 0.549 0.938 0.656 CB 1.548 33 residues pruned to eliminate duplicates Z: 52 48.238 2.316 0.929 0.586 0.882 0.667 CB 1.578 51 residues pruned to eliminate duplicates Z: 17 32.603 2.090 0.767 0.758 1.000 0.812 CA 1.754 17 residues pruned to eliminate duplicates Z: 24 25.144 2.210 0.732 0.560 0.870 0.609 CB 1.486 24 residues pruned to eliminate duplicates Z: 29 27.491 2.250 0.827 0.533 0.893 0.571 CB 1.370 29 residues pruned to eliminate duplicates Z: 62 45.720 2.247 0.765 0.558 0.918 0.656 CB 1.520 62 residues pruned to eliminate duplicates Z: 52 49.878 2.258 0.975 0.564 0.941 0.647 CB 1.563 52 residues pruned to eliminate duplicates Z: 31 27.172 2.122 0.871 0.524 0.900 0.600 CB 1.356 31 residues pruned to eliminate duplicates Z: 21 23.843 2.157 0.717 0.545 0.950 0.600 CB 1.451 21 residues pruned to eliminate duplicates Z: 21 26.945 2.132 0.795 0.576 0.900 0.600 CB 1.625 21 residues pruned to eliminate duplicates Z: 52 47.965 2.318 0.950 0.556 0.902 0.725 CB 1.560 52 residues pruned to eliminate duplicates Z: 63 50.440 2.265 0.837 0.576 0.935 0.758 CB 1.530 63 residues pruned to eliminate duplicates Z: 61 58.608 2.353 0.845 0.635 0.950 0.667 CB 1.616 61 residues pruned to eliminate duplicates Z: 45 48.129 2.293 0.946 0.597 0.909 0.773 CB 1.631 45 residues pruned to eliminate duplicates Z: 28 24.915 2.209 0.632 0.457 0.926 0.593 CB 1.501 28 residues pruned to eliminate duplicates Z: 22 30.365 2.272 0.868 0.591 0.952 0.857 CB 1.502 22 residues pruned to eliminate duplicates Z: 79 47.290 2.307 0.568 0.589 0.897 0.641 CB 1.515 79 residues pruned to eliminate duplicates Z: 65 49.986 2.285 0.824 0.535 0.922 0.703 CB 1.571 65 residues pruned to eliminate duplicates Z: 9 10.564 2.321 0.570 0.413 0.875 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 11 11.105 2.278 0.624 0.321 0.800 0.200 CB 1.445 11 residues pruned to eliminate duplicates Z: 11 9.012 2.226 0.551 0.338 0.700 0.500 CB 1.407 11 residues pruned to eliminate duplicates Z: 73 45.829 2.283 0.658 0.566 0.903 0.653 CB 1.482 73 residues pruned to eliminate duplicates Z: 27 24.679 2.205 0.786 0.460 0.885 0.615 CB 1.446 27 residues pruned to eliminate duplicates Z: 44 35.878 2.372 0.606 0.572 0.860 0.674 CB 1.557 44 residues pruned to eliminate duplicates Z: 45 41.056 2.352 0.792 0.585 0.886 0.682 CB 1.527 45 residues pruned to eliminate duplicates Z: 45 42.274 2.349 0.742 0.594 0.932 0.705 CB 1.528 45 residues pruned to eliminate duplicates Z: 56 37.893 2.327 0.576 0.622 0.836 0.636 CB 1.484 56 residues pruned to eliminate duplicates Z: 39 40.228 2.302 0.788 0.658 0.895 0.711 CB 1.530 39 residues pruned to eliminate duplicates Z: 50 46.485 2.312 0.735 0.711 0.898 0.735 CB 1.523 50 residues pruned to eliminate duplicates Z: 36 44.142 2.410 0.823 0.675 0.886 0.743 CB 1.631 36 residues pruned to eliminate duplicates Z: 58 44.249 2.321 0.653 0.637 0.895 0.649 CB 1.501 58 residues pruned to eliminate duplicates Z: 44 39.711 2.339 0.758 0.572 0.860 0.651 CB 1.596 44 residues pruned to eliminate duplicates Z: 60 41.485 2.287 0.663 0.608 0.864 0.661 CB 1.483 60 residues pruned to eliminate duplicates Z: 91 60.880 2.324 0.811 0.559 0.911 0.667 CB 1.581 91 residues pruned to eliminate duplicates Z: 80 50.815 2.286 0.733 0.567 0.899 0.658 CB 1.505 80 residues pruned to eliminate duplicates Z: 51 46.412 2.294 0.784 0.690 0.900 0.660 CB 1.497 51 residues pruned to eliminate duplicates Z: 39 45.171 2.329 0.911 0.614 0.921 0.632 CB 1.605 39 residues pruned to eliminate duplicates Z: 38 49.025 2.336 1.050 0.641 0.919 0.703 CB 1.605 38 residues pruned to eliminate duplicates Z: 59 49.875 2.336 0.910 0.634 0.879 0.603 CB 1.471 59 residues pruned to eliminate duplicates Z: 38 48.164 2.377 1.113 0.631 0.892 0.568 CB 1.563 38 residues pruned to eliminate duplicates Z: 45 47.673 2.377 0.973 0.586 0.909 0.659 CB 1.553 45 residues pruned to eliminate duplicates Z: 35 53.981 2.413 1.071 0.703 0.971 0.706 CB 1.586 35 residues pruned to eliminate duplicates Z: 52 46.183 2.232 0.863 0.681 0.902 0.549 CB 1.460 52 residues pruned to eliminate duplicates Z: 127 76.596 2.312 0.895 0.584 0.929 0.643 CB 1.546 144 residues pruned to eliminate duplicates Z: 18 56.885 2.503 1.141 0.941 1.000 0.412 CB 1.787 18 residues pruned to eliminate duplicates Z: 51 49.811 2.303 0.902 0.678 0.920 0.540 CB 1.484 51 residues pruned to eliminate duplicates Z: 39 46.912 2.338 0.942 0.682 0.921 0.553 CB 1.539 39 residues pruned to eliminate duplicates Z: 73 53.944 2.296 0.834 0.597 0.917 0.639 CB 1.501 73 residues pruned to eliminate duplicates Z: 44 53.022 2.340 0.858 0.716 0.953 0.651 CB 1.604 44 residues pruned to eliminate duplicates Z: 60 53.017 2.322 0.975 0.577 0.915 0.610 CB 1.527 60 residues pruned to eliminate duplicates Z: 44 50.821 2.395 1.084 0.615 0.907 0.674 CB 1.536 44 residues pruned to eliminate duplicates Z: 36 50.993 2.409 1.170 0.682 0.886 0.686 CB 1.575 36 residues pruned to eliminate duplicates Z: 39 43.195 2.396 1.075 0.618 0.842 0.658 CB 1.497 39 residues pruned to eliminate duplicates Z: 44 52.167 2.388 1.158 0.610 0.884 0.605 CB 1.573 44 residues pruned to eliminate duplicates Z: 60 46.770 2.296 0.905 0.601 0.864 0.542 CB 1.463 60 residues pruned to eliminate duplicates Z: 102 69.390 2.344 0.948 0.585 0.881 0.644 CB 1.582 102 residues pruned to eliminate duplicates Z: 21 17.276 2.129 0.545 0.546 0.850 0.600 CB 1.320 21 residues pruned to eliminate duplicates Z: 85 47.880 2.218 0.812 0.514 0.881 0.583 CB 1.456 85 residues pruned to eliminate duplicates Z: 63 49.992 2.301 0.888 0.553 0.887 0.581 CB 1.565 63 residues pruned to eliminate duplicates Z: 59 39.666 2.239 0.771 0.551 0.845 0.414 CB 1.480 59 residues pruned to eliminate duplicates Z: 56 46.731 2.296 0.905 0.616 0.873 0.564 CB 1.479 56 residues pruned to eliminate duplicates Z: 74 49.567 2.279 0.807 0.571 0.890 0.630 CB 1.478 74 residues pruned to eliminate duplicates Z: 130 70.518 2.286 0.855 0.600 0.891 0.651 CB 1.493 116 residues pruned to eliminate duplicates Z: 13 16.361 2.105 0.460 0.785 0.833 0.417 CB 1.435 13 residues pruned to eliminate duplicates Z: 26 22.887 2.109 0.762 0.533 0.840 0.600 CB 1.421 26 residues pruned to eliminate duplicates Z: 48 40.537 2.271 0.745 0.583 0.915 0.660 CB 1.506 48 residues pruned to eliminate duplicates Z: 51 47.850 2.323 0.860 0.590 0.920 0.680 CB 1.562 51 residues pruned to eliminate duplicates Z: 51 42.943 2.314 0.702 0.567 0.920 0.720 CB 1.571 51 residues pruned to eliminate duplicates Z: 31 21.998 2.142 0.613 0.501 0.867 0.600 CB 1.340 31 residues pruned to eliminate duplicates Z: 14 13.730 2.257 0.614 0.359 0.769 0.538 CB 1.582 14 residues pruned to eliminate duplicates Z: 43 43.449 2.376 0.691 0.631 0.905 0.643 CB 1.631 43 residues pruned to eliminate duplicates Z: 51 39.097 2.346 0.708 0.579 0.860 0.640 CB 1.487 51 residues pruned to eliminate duplicates Z: 30 19.949 2.169 0.552 0.466 0.828 0.552 CB 1.376 30 residues pruned to eliminate duplicates Z: 54 43.691 2.313 0.727 0.620 0.887 0.585 CB 1.513 54 residues pruned to eliminate duplicates Z: 52 41.860 2.315 0.668 0.573 0.902 0.647 CB 1.568 52 residues pruned to eliminate duplicates Z: 74 43.738 2.237 0.708 0.563 0.863 0.589 CB 1.461 74 residues pruned to eliminate duplicates Z: 49 38.850 2.268 0.622 0.669 0.875 0.729 CB 1.490 49 residues pruned to eliminate duplicates Z: 47 41.746 2.206 0.726 0.667 0.935 0.696 CB 1.483 47 residues pruned to eliminate duplicates Z: 36 41.457 2.373 0.749 0.660 0.914 0.686 CB 1.592 36 residues pruned to eliminate duplicates Z: 36 37.163 2.352 0.669 0.645 0.857 0.686 CB 1.630 36 residues pruned to eliminate duplicates Z: 45 43.049 2.343 0.742 0.599 0.886 0.659 CB 1.632 45 residues pruned to eliminate duplicates Z: 55 43.298 2.355 0.684 0.637 0.870 0.648 CB 1.501 55 residues pruned to eliminate duplicates Z: 52 39.054 2.329 0.620 0.649 0.863 0.686 CB 1.462 52 residues pruned to eliminate duplicates Z: 44 40.800 2.352 0.847 0.548 0.860 0.628 CB 1.589 44 residues pruned to eliminate duplicates Z: 37 40.812 2.347 0.769 0.658 0.889 0.722 CB 1.591 37 residues pruned to eliminate duplicates Z: 56 40.833 2.293 0.765 0.582 0.855 0.636 CB 1.471 56 residues pruned to eliminate duplicates Z: 35 54.525 2.413 1.034 0.707 0.941 0.735 CB 1.678 35 residues pruned to eliminate duplicates Z: 37 45.937 2.342 0.996 0.662 0.917 0.667 CB 1.537 37 residues pruned to eliminate duplicates Z: 55 42.709 2.323 0.780 0.611 0.870 0.667 CB 1.453 55 residues pruned to eliminate duplicates Z: 51 43.517 2.259 0.810 0.679 0.900 0.700 CB 1.419 51 residues pruned to eliminate duplicates Z: 44 46.166 2.310 0.847 0.736 0.907 0.721 CB 1.472 44 residues pruned to eliminate duplicates Z: 44 39.587 2.320 0.966 0.638 0.814 0.721 CB 1.428 44 residues pruned to eliminate duplicates Z: 37 48.961 2.349 1.023 0.663 0.917 0.722 CB 1.612 37 residues pruned to eliminate duplicates Z: 43 40.777 2.317 1.006 0.630 0.857 0.452 CB 1.397 43 residues pruned to eliminate duplicates Z: 124 68.968 2.217 0.829 0.606 0.935 0.667 CB 1.484 158 residues pruned to eliminate duplicates Z: 18 63.775 2.544 1.277 0.943 1.000 0.882 CB 1.851 24 residues pruned to eliminate duplicates Z: 18 56.961 2.491 1.242 0.934 0.941 0.765 CB 1.833 18 residues pruned to eliminate duplicates Z: 58 50.073 2.288 0.868 0.652 0.895 0.596 CB 1.505 58 residues pruned to eliminate duplicates Z: 55 47.209 2.334 0.903 0.600 0.870 0.593 CB 1.511 41 residues pruned to eliminate duplicates Z: 22 46.402 2.366 1.226 0.807 0.905 0.667 CB 1.626 36 residues pruned to eliminate duplicates Z: 6 4.953 1.617 1.159 0.384 0.800 0.800 CB 0.897 6 residues pruned to eliminate duplicates Z: 53 44.958 2.281 0.941 0.652 0.846 0.615 CB 1.446 42 residues pruned to eliminate duplicates Z: 6 4.622 1.771 0.368 0.255 1.000 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 50 48.036 2.276 0.979 0.704 0.898 0.653 CB 1.409 50 residues pruned to eliminate duplicates Z: 55 43.502 2.217 0.860 0.660 0.870 0.574 CB 1.422 60 residues pruned to eliminate duplicates Z: 13 11.587 2.083 0.330 0.788 0.917 0.750 CB 1.023 13 residues pruned to eliminate duplicates Z: 51 41.062 2.276 0.807 0.689 0.880 0.600 CB 1.349 51 residues pruned to eliminate duplicates Z: 18 12.147 2.214 0.312 0.545 0.824 0.471 CB 1.179 18 residues pruned to eliminate duplicates Z: 44 44.855 2.330 0.855 0.714 0.907 0.674 CB 1.437 44 residues pruned to eliminate duplicates Z: 47 46.978 2.326 0.917 0.676 0.870 0.587 CB 1.520 48 residues pruned to eliminate duplicates Z: 11 8.730 1.928 0.575 0.807 0.700 0.600 CB 0.993 11 residues pruned to eliminate duplicates Z: 11 13.975 2.257 0.621 0.723 0.900 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 48 38.468 2.263 0.898 0.662 0.851 0.553 CB 1.321 48 residues pruned to eliminate duplicates Z: 46 49.236 2.342 1.023 0.676 0.867 0.600 CB 1.520 46 residues pruned to eliminate duplicates Z: 71 49.053 2.262 0.879 0.544 0.871 0.643 CB 1.515 62 residues pruned to eliminate duplicates Z: 14 10.792 1.987 0.364 0.647 0.769 0.462 CB 1.252 14 residues pruned to eliminate duplicates Z: 63 44.126 2.255 0.761 0.612 0.887 0.565 CB 1.432 63 residues pruned to eliminate duplicates Z: 72 42.202 2.220 0.761 0.497 0.859 0.563 CB 1.496 72 residues pruned to eliminate duplicates Z: 68 43.418 2.289 0.766 0.527 0.851 0.478 CB 1.503 68 residues pruned to eliminate duplicates Z: 61 50.611 2.293 0.911 0.637 0.883 0.733 CB 1.484 61 residues pruned to eliminate duplicates Z: 35 19.712 2.112 0.469 0.483 0.853 0.647 CB 1.299 35 residues pruned to eliminate duplicates Z: 63 47.078 2.230 0.911 0.617 0.871 0.581 CB 1.443 63 residues pruned to eliminate duplicates Z: 21 20.713 2.194 0.479 0.552 0.950 0.600 CB 1.427 21 residues pruned to eliminate duplicates Z: 28 16.487 2.062 0.380 0.459 0.889 0.481 CB 1.308 28 residues pruned to eliminate duplicates Z: 35 18.692 2.060 0.520 0.476 0.882 0.559 CB 1.189 35 residues pruned to eliminate duplicates Z: 55 40.368 2.172 0.599 0.568 0.944 0.704 CB 1.568 55 residues pruned to eliminate duplicates Z: 17 18.791 2.109 0.721 0.448 0.875 0.688 CB 1.561 17 residues pruned to eliminate duplicates Z: 63 46.053 2.270 0.840 0.614 0.871 0.581 CB 1.444 63 residues pruned to eliminate duplicates Z: 18 17.246 2.079 0.717 0.431 0.824 0.588 CB 1.529 18 residues pruned to eliminate duplicates Z: 63 42.215 2.234 0.829 0.576 0.839 0.565 CB 1.454 63 residues pruned to eliminate duplicates Z: 77 49.750 2.227 0.631 0.574 0.961 0.697 CB 1.523 77 residues pruned to eliminate duplicates Z: 91 47.434 2.232 0.575 0.567 0.922 0.678 CB 1.445 91 residues pruned to eliminate duplicates Z: 128 68.133 2.263 0.800 0.605 0.906 0.677 CB 1.483 128 residues pruned to eliminate duplicates Z: 60 37.634 2.145 0.570 0.546 0.932 0.729 CB 1.492 60 residues pruned to eliminate duplicates Z: 58 50.146 2.282 0.695 0.637 0.965 0.632 CB 1.565 58 residues pruned to eliminate duplicates Z: 39 37.035 2.284 0.532 0.647 0.974 0.789 CB 1.537 39 residues pruned to eliminate duplicates Z: 42 38.082 2.297 0.571 0.612 0.927 0.780 CB 1.598 42 residues pruned to eliminate duplicates Z: 86 48.982 2.213 0.632 0.580 0.941 0.647 CB 1.447 86 residues pruned to eliminate duplicates Z: 10 8.973 2.015 0.035 0.640 0.889 0.778 CB 1.415 10 residues pruned to eliminate duplicates Z: 61 49.170 2.258 0.695 0.605 0.967 0.700 CB 1.553 61 residues pruned to eliminate duplicates Z: 61 46.751 2.250 0.593 0.617 0.967 0.683 CB 1.560 61 residues pruned to eliminate duplicates Z: 39 36.936 2.288 0.550 0.626 0.947 0.658 CB 1.584 39 residues pruned to eliminate duplicates Z: 41 36.436 2.258 0.644 0.623 0.900 0.800 CB 1.534 41 residues pruned to eliminate duplicates Z: 42 37.750 2.283 0.590 0.620 0.902 0.780 CB 1.607 42 residues pruned to eliminate duplicates Z: 77 53.014 2.211 0.762 0.578 0.961 0.645 CB 1.507 77 residues pruned to eliminate duplicates Z: 60 53.601 2.305 0.728 0.614 0.983 0.661 CB 1.600 60 residues pruned to eliminate duplicates Z: 41 36.639 2.204 0.691 0.591 0.925 0.750 CB 1.541 41 residues pruned to eliminate duplicates Z: 59 49.165 2.289 0.707 0.630 0.948 0.655 CB 1.541 59 residues pruned to eliminate duplicates Z: 41 40.935 2.297 0.727 0.629 0.925 0.800 CB 1.563 41 residues pruned to eliminate duplicates Z: 61 53.571 2.273 0.826 0.629 0.967 0.733 CB 1.527 61 residues pruned to eliminate duplicates Z: 29 28.887 2.199 0.602 0.559 0.929 0.679 CB 1.576 29 residues pruned to eliminate duplicates Z: 24 32.799 2.230 0.780 0.626 0.957 0.739 CB 1.599 24 residues pruned to eliminate duplicates Z: 42 45.528 2.273 0.715 0.648 0.976 0.780 CB 1.630 42 residues pruned to eliminate duplicates Z: 36 48.130 2.323 0.767 0.688 1.000 0.800 CB 1.668 36 residues pruned to eliminate duplicates Z: 29 31.487 2.204 0.779 0.603 0.929 0.857 CB 1.481 29 residues pruned to eliminate duplicates Z: 107 62.727 2.277 0.766 0.600 0.906 0.651 CB 1.522 106 residues pruned to eliminate duplicates Z: 14 28.752 2.185 0.741 0.774 1.000 0.769 CA 1.645 14 residues pruned to eliminate duplicates Z: 42 41.586 2.239 0.738 0.620 0.951 0.756 CB 1.567 42 residues pruned to eliminate duplicates Z: 60 49.438 2.225 0.918 0.619 0.932 0.729 CB 1.446 60 residues pruned to eliminate duplicates Z: 42 42.195 2.207 0.781 0.623 0.976 0.732 CB 1.530 42 residues pruned to eliminate duplicates Z: 61 50.819 2.261 0.765 0.600 0.967 0.667 CB 1.546 61 residues pruned to eliminate duplicates Z: 60 57.299 2.287 0.891 0.639 0.966 0.678 CB 1.568 60 residues pruned to eliminate duplicates Z: 43 42.146 2.236 0.797 0.596 0.929 0.762 CB 1.591 43 residues pruned to eliminate duplicates Z: 60 57.336 2.276 0.896 0.612 0.983 0.729 CB 1.583 60 residues pruned to eliminate duplicates Z: 37 44.380 2.294 0.782 0.648 0.972 0.722 CB 1.621 37 residues pruned to eliminate duplicates Z: 40 41.021 2.292 0.705 0.630 0.949 0.795 CB 1.569 40 residues pruned to eliminate duplicates Z: 61 52.857 2.265 0.860 0.608 0.933 0.700 CB 1.567 61 residues pruned to eliminate duplicates Z: 61 54.141 2.266 0.857 0.611 0.967 0.733 CB 1.546 61 residues pruned to eliminate duplicates Z: 60 54.276 2.264 0.904 0.604 0.966 0.576 CB 1.537 60 residues pruned to eliminate duplicates Z: 38 38.045 2.266 0.641 0.610 0.973 0.811 CB 1.557 38 residues pruned to eliminate duplicates Z: 61 56.133 2.264 0.986 0.614 0.950 0.650 CB 1.522 61 residues pruned to eliminate duplicates Z: 6 2.451 1.521 0.255 0.285 0.800 0.200 CA 0.914 6 residues pruned to eliminate duplicates Z: 10 10.959 2.063 0.720 0.381 0.889 0.444 CB 1.315 10 residues pruned to eliminate duplicates Z: 26 29.354 2.085 1.061 0.564 0.920 0.680 CB 1.395 26 residues pruned to eliminate duplicates Z: 21 34.295 2.331 0.900 0.690 0.950 0.750 CB 1.532 21 residues pruned to eliminate duplicates Z: 58 50.072 2.252 0.820 0.592 0.965 0.649 CB 1.536 58 residues pruned to eliminate duplicates Z: 57 50.383 2.267 0.814 0.587 0.964 0.661 CB 1.562 57 residues pruned to eliminate duplicates Z: 23 32.523 2.218 0.954 0.638 1.000 0.636 CB 1.407 23 residues pruned to eliminate duplicates Z: 24 29.389 2.200 0.862 0.579 1.000 0.696 CB 1.387 24 residues pruned to eliminate duplicates Z: 25 28.356 2.197 0.734 0.559 0.958 0.625 CB 1.497 25 residues pruned to eliminate duplicates Z: 58 44.845 2.212 0.782 0.564 0.965 0.649 CB 1.469 58 residues pruned to eliminate duplicates Z: 103 59.518 2.230 0.809 0.561 0.912 0.598 CB 1.510 103 residues pruned to eliminate duplicates Z: 59 49.141 2.228 0.829 0.581 0.948 0.741 CB 1.544 59 residues pruned to eliminate duplicates Z: 57 53.734 2.260 0.893 0.619 0.964 0.750 CB 1.555 57 residues pruned to eliminate duplicates Z: 25 29.887 2.196 0.859 0.552 0.958 0.667 CB 1.483 26 residues pruned to eliminate duplicates Z: 13 32.139 2.315 1.025 0.919 1.000 0.917 CB 1.395 13 residues pruned to eliminate duplicates Z: 60 51.255 2.183 0.899 0.584 0.983 0.627 CB 1.511 60 residues pruned to eliminate duplicates Z: 23 35.471 2.229 0.992 0.672 1.000 0.727 CB 1.453 23 residues pruned to eliminate duplicates Z: 23 35.389 2.239 0.945 0.653 1.000 0.864 CB 1.502 22 residues pruned to eliminate duplicates 267 residues left after pruning, divided into chains as follows: A: 134 B: 133 CC for partial structure against native data = 40.91 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.418, Connect. = 0.759 for dens.mod. cycle 1 = 0.307, Contrast = 0.478, Connect. = 0.783 for dens.mod. cycle 2 = 0.308, Contrast = 0.610, Connect. = 0.817 for dens.mod. cycle 3 = 0.307, Contrast = 0.616, Connect. = 0.819 for dens.mod. cycle 4 = 0.308, Contrast = 0.634, Connect. = 0.822 for dens.mod. cycle 5 = 0.307, Contrast = 0.638, Connect. = 0.823 for dens.mod. cycle 6 = 0.308, Contrast = 0.646, Connect. = 0.825 for dens.mod. cycle 7 = 0.307, Contrast = 0.649, Connect. = 0.826 for dens.mod. cycle 8 = 0.307, Contrast = 0.653, Connect. = 0.827 for dens.mod. cycle 9 = 0.307, Contrast = 0.655, Connect. = 0.827 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.33 - 2.64 - 2.31 - 2.10 - 1.95 - 1.83 - 1.74 - 1.66 - 1.57 - 1.45 0.722 0.735 0.747 0.764 0.739 0.731 0.733 0.707 0.643 0.515 0.905 0.903 0.894 0.917 0.895 0.885 0.882 0.857 0.780 0.637 N 4064 4096 4084 4006 4061 4236 3980 4210 3910 3973 Estimated mean FOM = 0.704 Pseudo-free CC = 71.22 % Best trace (cycle 3 with CC 41.52%) was saved as ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 2.6 - FFTs and peak-searches 14.2 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1253.5 - Tripeptide search 5163.2 - Chain tracing 0.0 - NCS analysis 12.2 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:01:16 Total time: 6446.90 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 107.97 Used memory is bytes: 27685056