null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:44:44 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.ins Phases from ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.phi Native data from ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.hkl Listing output to ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.lst Phases output to ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.phs Poly-Ala trace output to ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 23674 Reflections read from file ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.phi 23674 Reflections read from file ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.hkl 23674 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000288h^2 -0.000345k^2 +0.001368l^2 -0.000886kl -0.000678hl -0.000303hk 772 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 73 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.735 = 0.300, Contrast = 0.349, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.402, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.472, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.490, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.501, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.509, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.515, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.519, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.524, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2192 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 455 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 34.686 2.051 0.809 0.628 0.943 0.600 CB 1.486 B: 63 42.550 2.054 0.914 0.639 0.903 0.694 CB 1.337 36 residues pruned to eliminate duplicates C: 62 53.008 2.033 1.110 0.702 0.951 0.672 CB 1.384 D: 57 45.326 2.090 0.929 0.669 0.964 0.679 CB 1.333 59 residues pruned to eliminate duplicates E: 63 49.751 1.984 1.112 0.661 0.952 0.516 CB 1.365 63 residues pruned to eliminate duplicates F: 74 50.323 2.053 0.946 0.627 0.973 0.521 CB 1.345 G: 78 45.788 1.926 0.955 0.609 0.961 0.623 CB 1.301 62 residues pruned to eliminate duplicates H: 62 42.485 2.071 0.842 0.645 0.918 0.607 CB 1.356 62 residues pruned to eliminate duplicates I: 63 49.051 2.081 0.989 0.663 0.952 0.548 CB 1.360 63 residues pruned to eliminate duplicates J: 7 8.876 1.620 0.448 0.731 1.000 0.833 CB 1.255 K: 18 34.846 2.126 0.974 0.933 0.941 0.529 CB 1.493 18 residues pruned to eliminate duplicates L: 14 14.572 1.885 1.190 0.503 0.923 0.692 CB 1.057 9 residues pruned to eliminate duplicates M: 15 21.089 1.961 0.887 0.935 1.000 0.786 CA 1.061 15 residues pruned to eliminate duplicates N: 61 42.391 2.069 0.894 0.634 0.917 0.650 CB 1.343 61 residues pruned to eliminate duplicates O: 21 26.166 1.949 0.835 0.875 0.900 0.600 CA 1.322 21 residues pruned to eliminate duplicates P: 7 5.559 1.625 0.351 0.877 1.000 0.833 CB 0.751 Q: 60 41.533 2.066 0.888 0.618 0.932 0.661 CB 1.330 60 residues pruned to eliminate duplicates R: 20 32.936 2.066 1.033 0.907 0.947 0.632 CA 1.349 20 residues pruned to eliminate duplicates S: 19 33.638 2.066 0.970 0.930 0.944 0.556 CA 1.442 19 residues pruned to eliminate duplicates T: 15 26.019 2.030 0.913 0.921 1.000 0.714 CA 1.260 15 residues pruned to eliminate duplicates U: 65 51.244 2.020 1.021 0.667 0.953 0.719 CA 1.411 82 residues pruned to eliminate duplicates V: 20 33.889 2.030 1.063 0.920 0.947 0.632 CA 1.379 20 residues pruned to eliminate duplicates W: 61 43.210 2.051 0.900 0.626 0.933 0.650 CB 1.362 61 residues pruned to eliminate duplicates X: 21 25.487 1.899 0.908 0.878 0.850 0.600 CA 1.343 21 residues pruned to eliminate duplicates Y: 20 35.474 2.018 1.156 0.915 0.947 0.789 CA 1.395 20 residues pruned to eliminate duplicates Z: 20 36.189 2.076 1.081 0.918 0.947 0.421 CA 1.431 20 residues pruned to eliminate duplicates Z: 11 9.603 1.730 0.863 0.337 0.900 0.300 CB 1.251 Z: 14 26.223 2.014 1.074 0.930 1.000 0.846 CA 1.217 14 residues pruned to eliminate duplicates Z: 62 51.788 2.023 1.155 0.696 0.934 0.721 CA 1.361 62 residues pruned to eliminate duplicates Z: 20 34.762 2.043 1.020 0.915 1.000 0.789 CA 1.365 20 residues pruned to eliminate duplicates Z: 63 48.271 2.015 0.989 0.660 0.952 0.677 CB 1.385 63 residues pruned to eliminate duplicates Z: 55 35.930 1.929 0.928 0.602 0.907 0.611 CB 1.315 Z: 20 31.702 2.023 0.922 0.912 0.947 0.579 CA 1.398 20 residues pruned to eliminate duplicates Z: 19 30.796 2.039 1.088 0.894 0.944 0.611 CA 1.295 19 residues pruned to eliminate duplicates Z: 14 13.875 1.854 0.800 0.450 0.923 0.615 CA 1.316 Z: 6 4.647 1.816 -0.237 0.669 1.000 0.800 CB 1.282 Z: 14 12.847 1.817 0.740 0.492 0.846 0.462 CA 1.342 14 residues pruned to eliminate duplicates Z: 18 20.183 1.772 0.798 0.876 1.000 0.706 CA 1.116 16 residues pruned to eliminate duplicates Z: 6 5.970 1.618 0.998 0.391 0.800 0.400 N 1.158 Z: 19 19.649 1.925 0.637 0.895 1.000 0.944 CA 1.053 19 residues pruned to eliminate duplicates Z: 19 31.425 2.080 0.885 0.931 1.000 0.889 CA 1.320 19 residues pruned to eliminate duplicates Z: 21 32.171 1.990 1.063 0.902 0.950 0.550 CA 1.315 21 residues pruned to eliminate duplicates Z: 20 30.782 2.020 0.853 0.931 0.947 0.526 CA 1.392 20 residues pruned to eliminate duplicates Z: 7 5.388 1.833 -0.385 0.807 1.000 0.833 C 1.493 4 residues pruned to eliminate duplicates Z: 15 23.337 1.962 0.858 0.922 1.000 0.857 CA 1.203 15 residues pruned to eliminate duplicates Z: 19 34.567 2.071 1.106 0.943 0.944 0.722 CB 1.371 19 residues pruned to eliminate duplicates Z: 14 15.387 1.827 0.860 0.534 0.923 0.538 CA 1.315 14 residues pruned to eliminate duplicates Z: 7 16.029 2.145 0.790 0.741 1.000 0.833 CB 1.374 8 residues pruned to eliminate duplicates Z: 61 52.754 2.093 1.026 0.662 0.983 0.583 CB 1.405 60 residues pruned to eliminate duplicates Z: 19 29.774 2.067 0.874 0.911 0.944 0.778 CA 1.359 19 residues pruned to eliminate duplicates Z: 19 30.298 2.092 0.996 0.941 0.889 0.500 CB 1.335 19 residues pruned to eliminate duplicates Z: 11 7.190 1.653 0.660 0.631 0.800 0.700 CB 0.916 Z: 49 38.280 2.064 0.997 0.613 0.896 0.667 CB 1.344 49 residues pruned to eliminate duplicates Z: 20 29.156 1.954 0.967 0.894 0.947 0.632 CA 1.318 20 residues pruned to eliminate duplicates Z: 61 41.535 1.991 0.801 0.635 0.967 0.600 CB 1.363 48 residues pruned to eliminate duplicates Z: 10 13.838 1.976 0.628 0.880 1.000 0.778 CA 1.039 10 residues pruned to eliminate duplicates Z: 62 43.083 2.066 0.978 0.643 0.918 0.738 CB 1.287 62 residues pruned to eliminate duplicates Z: 20 25.342 2.011 0.586 0.919 1.000 0.842 CA 1.285 20 residues pruned to eliminate duplicates Z: 15 20.773 1.914 0.757 0.942 1.000 1.000 CA 1.145 15 residues pruned to eliminate duplicates Z: 11 8.975 1.695 0.624 0.525 0.900 0.600 N 1.118 6 residues pruned to eliminate duplicates Z: 62 48.008 2.091 0.933 0.642 0.967 0.541 CB 1.376 62 residues pruned to eliminate duplicates Z: 62 42.602 2.040 0.944 0.618 0.918 0.623 CB 1.339 61 residues pruned to eliminate duplicates Z: 7 5.586 1.826 0.584 0.247 0.833 0.500 CA 1.267 Z: 8 6.184 1.568 0.157 0.595 1.000 0.857 CB 1.177 8 residues pruned to eliminate duplicates Z: 58 39.459 1.964 0.891 0.640 0.947 0.561 CB 1.303 58 residues pruned to eliminate duplicates Z: 14 7.132 1.752 0.935 0.264 0.692 0.385 CB 1.104 14 residues pruned to eliminate duplicates Z: 12 18.840 1.886 1.221 0.601 0.909 0.727 CB 1.355 Z: 12 19.123 1.890 0.704 0.930 1.000 0.818 CA 1.252 12 residues pruned to eliminate duplicates Z: 15 24.938 1.893 1.135 0.893 1.000 0.714 CB 1.184 15 residues pruned to eliminate duplicates Z: 49 41.992 2.053 0.902 0.661 0.938 0.688 CA 1.426 51 residues pruned to eliminate duplicates Z: 14 12.416 1.881 0.661 0.373 0.923 0.462 CA 1.369 14 residues pruned to eliminate duplicates Z: 20 34.985 2.069 0.972 0.946 1.000 0.632 CA 1.361 20 residues pruned to eliminate duplicates Z: 8 6.824 1.538 0.549 0.817 1.000 0.857 CB 0.822 Z: 20 25.785 2.018 0.680 0.910 1.000 0.789 CA 1.238 20 residues pruned to eliminate duplicates Z: 9 13.172 1.798 0.770 0.626 1.000 0.875 CA 1.299 7 residues pruned to eliminate duplicates Z: 20 26.637 2.021 0.753 0.945 0.947 0.737 CA 1.261 20 residues pruned to eliminate duplicates Z: 13 15.969 1.953 0.949 0.473 0.917 0.583 CA 1.358 10 residues pruned to eliminate duplicates Z: 14 15.353 1.799 1.017 0.539 0.923 0.538 CA 1.223 14 residues pruned to eliminate duplicates Z: 12 20.906 1.942 0.646 0.932 1.000 0.636 CA 1.377 12 residues pruned to eliminate duplicates Z: 7 11.469 1.860 0.911 0.491 1.000 0.833 CA 1.329 7 residues pruned to eliminate duplicates Z: 61 45.086 2.057 0.890 0.645 0.983 0.633 CB 1.330 62 residues pruned to eliminate duplicates Z: 60 38.924 2.025 0.881 0.605 0.915 0.746 CB 1.315 60 residues pruned to eliminate duplicates Z: 20 22.884 1.968 0.497 0.913 0.947 0.737 CA 1.331 20 residues pruned to eliminate duplicates Z: 14 22.197 1.934 0.913 0.925 1.000 0.846 CA 1.168 14 residues pruned to eliminate duplicates Z: 13 20.687 1.830 1.017 0.917 1.000 0.667 CB 1.142 13 residues pruned to eliminate duplicates Z: 20 21.875 1.958 0.771 0.868 0.895 0.684 CA 1.183 20 residues pruned to eliminate duplicates Z: 15 10.231 1.815 0.623 0.375 0.857 0.500 CA 1.237 15 residues pruned to eliminate duplicates Z: 59 46.172 2.064 0.956 0.667 0.948 0.724 CB 1.357 58 residues pruned to eliminate duplicates Z: 14 17.708 1.848 0.882 0.914 1.000 0.923 CA 0.998 14 residues pruned to eliminate duplicates Z: 13 10.511 1.812 0.551 0.495 0.917 0.583 CA 1.184 Z: 13 16.322 1.988 0.620 0.923 0.833 0.667 CA 1.234 13 residues pruned to eliminate duplicates Z: 19 25.516 1.880 0.912 0.909 0.944 0.333 CA 1.257 19 residues pruned to eliminate duplicates Z: 15 19.492 1.863 0.618 0.940 1.000 0.857 CA 1.200 15 residues pruned to eliminate duplicates Z: 9 5.954 1.740 0.113 0.729 1.000 0.625 CB 0.885 Z: 65 48.328 2.021 0.971 0.672 0.938 0.703 CA 1.380 67 residues pruned to eliminate duplicates Z: 13 17.949 1.929 1.009 0.523 1.000 0.417 CA 1.307 13 residues pruned to eliminate duplicates Z: 34 19.507 1.799 0.729 0.479 0.818 0.485 CB 1.363 22 residues pruned to eliminate duplicates Z: 8 11.398 1.857 0.496 0.824 1.000 0.571 CA 1.171 8 residues pruned to eliminate duplicates Z: 62 46.180 2.080 0.919 0.642 0.951 0.541 CB 1.365 62 residues pruned to eliminate duplicates Z: 27 28.034 2.025 0.987 0.619 1.000 0.692 CB 1.220 27 residues pruned to eliminate duplicates Z: 7 11.031 1.680 0.706 0.770 1.000 0.667 CB 1.237 5 residues pruned to eliminate duplicates Z: 10 6.424 1.585 1.026 0.500 0.667 0.556 CB 1.000 10 residues pruned to eliminate duplicates Z: 13 20.735 1.815 0.789 0.931 1.000 0.917 CA 1.288 12 residues pruned to eliminate duplicates Z: 10 6.937 1.784 0.496 0.383 0.778 0.444 CB 1.262 10 residues pruned to eliminate duplicates Z: 13 19.735 1.854 0.666 0.929 1.000 0.917 CB 1.290 13 residues pruned to eliminate duplicates Z: 12 17.494 1.955 0.847 0.519 1.000 0.455 CB 1.433 12 residues pruned to eliminate duplicates Z: 22 26.787 1.918 0.751 0.852 1.000 0.810 CA 1.287 22 residues pruned to eliminate duplicates Z: 61 48.160 2.089 1.001 0.672 0.950 0.650 CB 1.336 61 residues pruned to eliminate duplicates Z: 21 27.967 1.905 1.108 0.851 0.900 0.600 CA 1.281 21 residues pruned to eliminate duplicates Z: 20 33.291 2.059 0.916 0.928 1.000 0.579 CA 1.356 20 residues pruned to eliminate duplicates Z: 61 40.482 2.061 0.810 0.640 0.917 0.733 CB 1.341 61 residues pruned to eliminate duplicates Z: 20 23.441 2.008 0.614 0.940 1.000 0.947 CA 1.152 20 residues pruned to eliminate duplicates Z: 59 47.303 2.071 0.915 0.682 0.948 0.724 CB 1.397 59 residues pruned to eliminate duplicates Z: 7 4.161 1.569 0.615 0.566 0.833 0.667 CB 0.755 Z: 11 15.816 1.860 0.929 0.669 1.000 0.700 CB 1.192 9 residues pruned to eliminate duplicates Z: 20 27.787 2.027 0.911 0.897 0.895 0.632 CA 1.317 20 residues pruned to eliminate duplicates Z: 21 17.772 2.009 0.555 0.615 0.950 0.700 CB 1.201 21 residues pruned to eliminate duplicates Z: 28 19.457 1.872 0.854 0.589 0.852 0.519 CB 1.163 28 residues pruned to eliminate duplicates Z: 20 29.691 2.057 0.769 0.941 1.000 0.737 CA 1.299 20 residues pruned to eliminate duplicates Z: 19 31.236 2.098 0.860 0.942 1.000 0.944 CA 1.308 19 residues pruned to eliminate duplicates Z: 18 33.032 2.145 0.928 0.934 0.941 0.529 CA 1.435 18 residues pruned to eliminate duplicates Z: 12 23.509 1.997 1.046 0.885 0.909 0.364 CA 1.378 12 residues pruned to eliminate duplicates Z: 10 17.053 2.142 0.991 0.569 0.889 0.556 CA 1.403 10 residues pruned to eliminate duplicates Z: 16 18.884 1.878 0.709 0.879 1.000 0.933 CA 1.101 16 residues pruned to eliminate duplicates Z: 20 25.886 2.048 0.872 0.901 0.895 0.632 CA 1.236 20 residues pruned to eliminate duplicates Z: 12 20.150 1.940 0.705 0.930 1.000 0.364 CA 1.284 12 residues pruned to eliminate duplicates Z: 19 32.596 2.002 0.971 0.915 0.944 0.722 CB 1.457 19 residues pruned to eliminate duplicates Z: 60 46.426 2.048 1.020 0.667 0.966 0.644 CB 1.296 60 residues pruned to eliminate duplicates Z: 21 27.541 1.949 0.712 0.936 1.000 0.800 CA 1.286 21 residues pruned to eliminate duplicates Z: 13 14.153 1.853 0.825 0.529 0.917 0.500 CA 1.281 13 residues pruned to eliminate duplicates Z: 62 42.659 2.050 0.931 0.629 0.934 0.705 CB 1.308 62 residues pruned to eliminate duplicates Z: 19 26.812 2.030 0.602 0.934 1.000 0.833 CA 1.355 19 residues pruned to eliminate duplicates Z: 13 12.637 1.861 0.694 0.885 0.917 0.750 CA 0.912 13 residues pruned to eliminate duplicates Z: 12 14.859 1.865 0.833 0.596 0.909 0.545 CA 1.315 12 residues pruned to eliminate duplicates Z: 23 19.555 1.964 0.799 0.623 0.955 0.500 CB 1.100 23 residues pruned to eliminate duplicates Z: 13 16.994 1.971 0.695 0.872 0.917 0.667 CA 1.168 13 residues pruned to eliminate duplicates Z: 18 18.918 1.845 0.619 0.888 1.000 0.706 CA 1.107 18 residues pruned to eliminate duplicates Z: 72 51.638 2.028 1.064 0.624 0.930 0.521 CB 1.401 61 residues pruned to eliminate duplicates Z: 16 7.713 1.629 0.629 0.374 0.800 0.467 CB 1.073 16 residues pruned to eliminate duplicates Z: 7 9.614 1.600 0.638 0.793 1.000 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 39 36.673 1.921 0.927 0.706 0.974 0.658 CB 1.369 39 residues pruned to eliminate duplicates Z: 14 20.394 1.870 0.804 0.930 1.000 0.692 CA 1.173 14 residues pruned to eliminate duplicates Z: 7 7.237 1.679 0.377 0.580 1.000 0.500 CA 1.183 Z: 19 25.169 2.081 0.505 0.907 1.000 0.889 CA 1.346 19 residues pruned to eliminate duplicates Z: 24 22.157 1.890 0.962 0.680 0.913 0.391 CB 1.157 24 residues pruned to eliminate duplicates Z: 60 50.635 2.024 0.993 0.707 0.966 0.525 CB 1.402 60 residues pruned to eliminate duplicates Z: 18 12.155 1.784 0.587 0.514 0.882 0.471 CB 1.164 12 residues pruned to eliminate duplicates Z: 7 4.039 1.701 -0.278 0.606 1.000 0.500 CB 1.214 Z: 16 25.719 1.982 0.872 0.918 1.000 0.600 CA 1.262 16 residues pruned to eliminate duplicates Z: 39 31.792 1.948 0.793 0.694 0.947 0.684 CB 1.306 39 residues pruned to eliminate duplicates Z: 16 22.752 1.895 0.855 0.925 1.000 0.667 CA 1.173 16 residues pruned to eliminate duplicates Z: 11 17.567 2.007 0.835 0.571 1.000 0.600 CA 1.408 11 residues pruned to eliminate duplicates Z: 9 6.023 1.730 0.646 0.316 0.750 0.500 CA 1.221 9 residues pruned to eliminate duplicates Z: 14 19.240 1.791 0.683 0.924 1.000 0.692 CB 1.243 14 residues pruned to eliminate duplicates Z: 14 12.043 1.854 0.583 0.449 0.923 0.538 CA 1.298 14 residues pruned to eliminate duplicates Z: 12 13.985 1.789 0.696 0.895 1.000 0.909 CA 0.996 12 residues pruned to eliminate duplicates Z: 48 39.696 2.012 1.000 0.615 0.957 0.766 CA 1.348 48 residues pruned to eliminate duplicates Z: 12 22.035 2.042 0.970 0.842 0.909 0.818 CB 1.354 12 residues pruned to eliminate duplicates Z: 6 3.097 1.651 0.765 0.392 0.600 0.600 CA 0.888 6 residues pruned to eliminate duplicates Z: 8 7.423 1.773 0.180 0.483 1.000 0.571 CB 1.365 8 residues pruned to eliminate duplicates Z: 7 11.316 1.642 1.478 0.618 0.833 0.667 N 1.219 Z: 12 10.678 1.881 0.912 0.435 0.727 0.364 CA 1.317 12 residues pruned to eliminate duplicates Z: 12 18.763 1.883 0.693 0.917 1.000 0.364 CB 1.252 12 residues pruned to eliminate duplicates Z: 9 7.251 1.861 0.235 0.491 1.000 0.625 CB 1.126 9 residues pruned to eliminate duplicates Z: 19 32.370 2.076 1.046 0.946 0.944 0.778 CA 1.315 19 residues pruned to eliminate duplicates Z: 20 31.479 2.015 0.990 0.901 0.947 0.632 CA 1.357 20 residues pruned to eliminate duplicates Z: 15 18.035 1.863 0.872 0.922 0.786 0.286 CA 1.237 15 residues pruned to eliminate duplicates Z: 19 27.313 2.084 0.647 0.918 0.944 0.444 CB 1.400 19 residues pruned to eliminate duplicates Z: 17 16.469 1.834 0.828 0.503 0.938 0.625 CB 1.305 12 residues pruned to eliminate duplicates Z: 16 17.093 1.684 0.868 0.910 0.933 0.333 CB 1.066 16 residues pruned to eliminate duplicates Z: 21 23.197 1.873 0.663 0.923 1.000 0.850 CA 1.171 21 residues pruned to eliminate duplicates Z: 16 29.131 1.897 1.161 0.923 1.000 0.267 CA 1.289 16 residues pruned to eliminate duplicates Z: 29 31.466 2.044 1.056 0.681 1.000 0.607 CB 1.198 29 residues pruned to eliminate duplicates Z: 15 25.570 1.885 1.032 0.886 0.929 0.643 CA 1.386 15 residues pruned to eliminate duplicates Z: 28 23.518 1.978 0.847 0.580 0.963 0.593 CB 1.191 28 residues pruned to eliminate duplicates Z: 19 16.003 2.051 0.547 0.678 0.833 0.556 CB 1.211 19 residues pruned to eliminate duplicates Z: 8 9.446 1.624 0.912 0.482 1.000 0.714 CA 1.171 8 residues pruned to eliminate duplicates Z: 14 19.893 1.970 0.660 0.890 1.000 0.462 CA 1.213 14 residues pruned to eliminate duplicates Z: 60 42.841 1.992 0.875 0.666 0.966 0.593 CB 1.326 60 residues pruned to eliminate duplicates Z: 14 16.508 1.775 0.707 0.905 0.923 0.769 CB 1.165 14 residues pruned to eliminate duplicates Z: 7 9.609 1.658 1.076 0.542 0.833 0.500 N 1.312 7 residues pruned to eliminate duplicates Z: 8 13.916 1.933 0.698 0.739 1.000 0.857 CB 1.293 8 residues pruned to eliminate duplicates Z: 19 23.111 2.035 0.588 0.911 0.944 0.833 CA 1.264 19 residues pruned to eliminate duplicates Z: 21 27.259 1.957 0.813 0.924 1.000 0.850 CA 1.206 21 residues pruned to eliminate duplicates Z: 20 17.537 2.067 0.577 0.672 0.895 0.737 CB 1.177 20 residues pruned to eliminate duplicates Z: 6 10.197 1.794 0.668 0.810 1.000 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 16 23.056 1.893 0.855 0.887 1.000 0.600 CB 1.223 16 residues pruned to eliminate duplicates Z: 20 31.560 2.050 0.848 0.898 1.000 0.684 CB 1.366 20 residues pruned to eliminate duplicates Z: 18 19.148 1.767 0.735 0.856 1.000 0.706 CA 1.117 18 residues pruned to eliminate duplicates Z: 11 18.472 2.055 0.599 0.921 0.900 0.700 CB 1.390 11 residues pruned to eliminate duplicates Z: 10 3.743 1.459 0.095 0.647 0.889 0.778 CB 0.766 Z: 10 10.416 1.820 0.727 0.508 0.889 0.667 CB 1.233 Z: 30 32.135 1.951 0.943 0.715 0.966 0.759 CA 1.341 30 residues pruned to eliminate duplicates Z: 20 18.658 1.892 0.369 0.909 1.000 0.842 CA 1.173 20 residues pruned to eliminate duplicates Z: 6 3.934 1.716 -0.063 0.698 0.800 0.600 CB 1.142 6 residues pruned to eliminate duplicates Z: 10 11.238 1.691 0.533 0.710 1.000 0.778 CB 1.195 10 residues pruned to eliminate duplicates Z: 6 13.541 1.982 0.809 0.638 1.000 0.800 CA 1.484 Z: 12 13.238 1.990 0.770 0.434 0.818 0.273 CA 1.482 12 residues pruned to eliminate duplicates Z: 20 27.942 2.052 0.638 0.941 1.000 0.842 CA 1.324 20 residues pruned to eliminate duplicates Z: 11 5.122 1.500 0.835 0.416 0.900 0.700 CB 0.714 Z: 14 13.348 1.835 0.469 0.912 1.000 0.769 CA 0.972 14 residues pruned to eliminate duplicates Z: 13 14.466 1.923 0.538 0.852 0.917 0.667 CA 1.140 13 residues pruned to eliminate duplicates Z: 6 4.223 1.534 0.879 0.282 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 53 40.997 2.040 0.917 0.637 0.942 0.654 CB 1.357 53 residues pruned to eliminate duplicates Z: 12 21.431 1.989 0.809 0.900 1.000 0.455 CB 1.283 12 residues pruned to eliminate duplicates Z: 55 40.628 2.020 0.912 0.685 0.907 0.611 CB 1.332 55 residues pruned to eliminate duplicates Z: 19 22.146 2.043 0.469 0.921 0.944 0.778 CA 1.296 19 residues pruned to eliminate duplicates Z: 9 4.243 1.734 0.489 0.433 0.625 0.500 CB 0.996 Z: 13 12.967 1.761 0.657 0.545 1.000 0.583 CA 1.227 13 residues pruned to eliminate duplicates Z: 14 24.953 1.937 0.861 0.931 1.000 0.462 CA 1.342 14 residues pruned to eliminate duplicates Z: 18 27.704 2.006 0.779 0.932 0.941 0.706 CA 1.397 18 residues pruned to eliminate duplicates Z: 19 21.687 1.915 0.753 0.893 0.889 0.500 CA 1.229 19 residues pruned to eliminate duplicates Z: 21 30.600 1.954 0.921 0.897 0.950 0.500 CA 1.374 21 residues pruned to eliminate duplicates Z: 49 40.049 2.088 0.800 0.630 0.979 0.708 CB 1.391 49 residues pruned to eliminate duplicates Z: 14 17.927 1.751 0.675 0.846 0.923 0.615 CB 1.364 14 residues pruned to eliminate duplicates Z: 10 7.555 1.785 -0.073 0.931 1.000 0.889 CA 1.064 10 residues pruned to eliminate duplicates Z: 12 10.873 1.695 0.894 0.490 0.727 0.455 CA 1.418 12 residues pruned to eliminate duplicates Z: 15 16.645 1.929 0.564 0.869 0.929 0.571 CA 1.160 15 residues pruned to eliminate duplicates Z: 18 19.215 1.941 0.441 0.942 1.000 1.000 CA 1.156 18 residues pruned to eliminate duplicates Z: 13 20.848 2.026 0.587 0.904 1.000 0.917 CA 1.333 13 residues pruned to eliminate duplicates Z: 31 38.691 2.057 0.957 0.764 1.000 0.633 CA 1.388 31 residues pruned to eliminate duplicates Z: 35 22.825 1.928 0.801 0.497 0.824 0.559 CA 1.373 35 residues pruned to eliminate duplicates Z: 20 31.158 2.027 0.809 0.912 1.000 0.684 CA 1.381 20 residues pruned to eliminate duplicates Z: 20 22.449 1.900 0.633 0.864 1.000 0.789 CA 1.217 20 residues pruned to eliminate duplicates Z: 64 49.357 2.031 1.029 0.673 0.952 0.667 CA 1.351 64 residues pruned to eliminate duplicates Z: 13 20.496 2.010 0.847 0.929 0.917 0.750 CA 1.216 13 residues pruned to eliminate duplicates Z: 14 16.328 1.996 0.934 0.526 0.923 0.615 CB 1.239 14 residues pruned to eliminate duplicates Z: 15 23.615 1.993 0.880 0.911 1.000 0.929 CA 1.194 15 residues pruned to eliminate duplicates Z: 64 48.694 2.020 0.959 0.664 0.968 0.698 CA 1.375 64 residues pruned to eliminate duplicates Z: 11 11.957 1.802 0.657 0.685 0.900 0.800 CB 1.188 Z: 20 36.661 2.049 1.015 0.948 1.000 0.684 CA 1.407 20 residues pruned to eliminate duplicates Z: 14 13.038 1.781 0.556 0.810 0.923 0.538 CB 1.078 14 residues pruned to eliminate duplicates Z: 20 23.521 2.006 0.579 0.904 0.947 0.789 CA 1.281 20 residues pruned to eliminate duplicates Z: 21 20.294 1.967 0.861 0.679 0.950 0.550 CB 1.107 21 residues pruned to eliminate duplicates Z: 51 43.698 2.026 1.072 0.624 0.920 0.560 CA 1.424 51 residues pruned to eliminate duplicates Z: 11 13.562 1.839 0.705 0.577 0.900 0.700 CB 1.411 11 residues pruned to eliminate duplicates Z: 57 37.516 1.951 0.825 0.671 0.946 0.607 CB 1.270 57 residues pruned to eliminate duplicates Z: 6 10.380 1.717 0.736 0.782 1.000 0.800 CA 1.215 8 residues pruned to eliminate duplicates Z: 6 11.345 1.668 0.817 0.761 1.000 0.600 CB 1.327 6 residues pruned to eliminate duplicates Z: 63 50.358 2.056 1.041 0.663 0.968 0.694 CB 1.354 63 residues pruned to eliminate duplicates Z: 13 15.834 1.867 0.485 0.901 0.917 0.333 CB 1.284 13 residues pruned to eliminate duplicates Z: 28 19.245 1.874 0.626 0.575 0.926 0.444 CB 1.222 28 residues pruned to eliminate duplicates Z: 20 24.459 1.988 0.434 0.933 1.000 0.842 CA 1.374 20 residues pruned to eliminate duplicates Z: 7 6.329 1.602 0.938 0.523 0.833 0.833 N 0.976 7 residues pruned to eliminate duplicates Z: 6 16.044 1.881 1.079 0.814 1.000 0.600 CA 1.397 7 residues pruned to eliminate duplicates Z: 7 7.727 1.575 0.519 0.842 1.000 1.000 CB 0.982 7 residues pruned to eliminate duplicates Z: 20 25.231 2.014 0.534 0.910 1.000 0.895 CA 1.329 20 residues pruned to eliminate duplicates Z: 10 8.371 1.613 0.358 0.690 0.889 0.778 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 11.984 1.685 0.783 0.635 1.000 1.000 CA 1.242 7 residues pruned to eliminate duplicates Z: 23 25.028 1.981 0.859 0.758 1.000 0.727 CB 1.151 23 residues pruned to eliminate duplicates Z: 21 22.149 1.923 0.555 0.941 0.950 0.800 CA 1.209 21 residues pruned to eliminate duplicates Z: 21 17.071 1.865 0.339 0.870 0.900 0.650 CA 1.239 21 residues pruned to eliminate duplicates Z: 8 7.070 1.776 0.903 0.555 0.714 0.571 CB 1.049 13 residues pruned to eliminate duplicates Z: 10 11.983 1.667 1.181 0.676 0.889 0.889 CB 1.051 10 residues pruned to eliminate duplicates Z: 11 9.838 1.743 0.457 0.778 0.900 0.800 CB 1.064 12 residues pruned to eliminate duplicates Z: 55 37.992 2.014 0.861 0.603 0.926 0.667 CB 1.350 55 residues pruned to eliminate duplicates Z: 13 16.833 1.959 0.706 0.909 0.833 0.583 CA 1.239 13 residues pruned to eliminate duplicates Z: 63 46.811 2.027 1.046 0.663 0.887 0.565 CB 1.389 63 residues pruned to eliminate duplicates Z: 19 23.442 1.902 0.725 0.914 0.889 0.611 CA 1.340 19 residues pruned to eliminate duplicates Z: 42 34.124 2.018 0.855 0.617 0.902 0.683 CA 1.413 42 residues pruned to eliminate duplicates Z: 18 24.548 1.948 0.787 0.934 1.000 0.706 CA 1.193 18 residues pruned to eliminate duplicates Z: 11 20.038 1.916 1.104 0.531 1.000 0.600 CB 1.525 14 residues pruned to eliminate duplicates Z: 13 10.281 1.851 0.665 0.429 0.750 0.500 CB 1.382 13 residues pruned to eliminate duplicates Z: 21 25.557 1.992 1.011 0.676 0.900 0.800 CA 1.348 21 residues pruned to eliminate duplicates Z: 62 43.773 2.052 0.920 0.650 0.934 0.770 CB 1.324 62 residues pruned to eliminate duplicates Z: 20 29.503 2.006 0.760 0.936 0.947 0.737 CA 1.410 20 residues pruned to eliminate duplicates Z: 13 16.447 1.879 0.524 0.883 0.917 0.917 CB 1.308 13 residues pruned to eliminate duplicates Z: 17 17.649 1.834 0.813 0.865 0.938 0.750 CA 1.037 17 residues pruned to eliminate duplicates Z: 16 6.693 1.614 0.743 0.375 0.667 0.400 CB 1.054 23 residues pruned to eliminate duplicates Z: 11 7.386 1.583 0.776 0.367 0.900 0.600 CB 1.065 Z: 15 28.631 2.025 1.070 0.938 1.000 0.500 CB 1.269 15 residues pruned to eliminate duplicates Z: 14 25.720 2.002 1.005 0.931 1.000 0.462 CA 1.242 14 residues pruned to eliminate duplicates Z: 6 11.246 1.803 0.542 0.823 1.000 0.800 CA 1.367 5 residues pruned to eliminate duplicates Z: 14 16.532 1.892 0.774 0.482 1.000 0.615 CB 1.391 Z: 63 43.045 2.000 1.004 0.593 0.903 0.613 CA 1.381 63 residues pruned to eliminate duplicates Z: 33 23.038 1.832 0.891 0.547 0.938 0.406 CB 1.198 34 residues pruned to eliminate duplicates Z: 21 27.593 1.952 0.932 0.909 0.950 0.750 CA 1.222 21 residues pruned to eliminate duplicates Z: 18 24.494 1.870 0.916 0.910 0.882 0.353 CA 1.333 18 residues pruned to eliminate duplicates Z: 11 11.764 1.839 0.717 0.533 1.000 0.600 CB 1.141 11 residues pruned to eliminate duplicates Z: 6 4.907 1.606 0.492 0.428 1.000 0.600 C 0.987 Z: 13 20.189 1.994 0.770 0.918 0.917 0.583 CA 1.270 13 residues pruned to eliminate duplicates Z: 56 36.017 1.956 0.785 0.604 0.927 0.582 CB 1.358 56 residues pruned to eliminate duplicates Z: 13 18.942 1.840 0.706 0.914 1.000 0.750 CB 1.231 13 residues pruned to eliminate duplicates Z: 42 44.795 2.026 1.087 0.694 0.976 0.756 CB 1.420 42 residues pruned to eliminate duplicates Z: 6 2.743 1.524 0.388 0.702 0.800 0.800 CB 0.603 6 residues pruned to eliminate duplicates Z: 13 7.095 1.623 0.439 0.434 0.750 0.667 O 1.252 13 residues pruned to eliminate duplicates Z: 20 21.887 1.869 0.656 0.894 0.947 0.684 CA 1.229 20 residues pruned to eliminate duplicates Z: 7 8.399 1.722 0.688 0.694 0.833 0.833 CA 1.185 7 residues pruned to eliminate duplicates Z: 13 23.451 1.957 1.080 0.742 1.000 0.750 CA 1.339 13 residues pruned to eliminate duplicates Z: 8 6.210 1.431 0.522 0.686 1.000 0.714 CA 0.908 8 residues pruned to eliminate duplicates Z: 10 10.028 1.650 0.546 0.718 0.889 0.889 CA 1.210 10 residues pruned to eliminate duplicates Z: 16 25.800 1.996 0.819 0.914 1.000 0.467 CA 1.297 16 residues pruned to eliminate duplicates Z: 20 32.190 2.049 1.045 0.909 0.947 0.737 CA 1.320 20 residues pruned to eliminate duplicates Z: 8 7.475 1.548 0.352 0.870 1.000 0.857 CB 0.986 8 residues pruned to eliminate duplicates Z: 16 18.272 1.797 0.590 0.906 1.000 0.533 CA 1.174 15 residues pruned to eliminate duplicates Z: 8 6.064 1.839 0.797 0.289 1.000 0.286 CB 0.879 8 residues pruned to eliminate duplicates Z: 7 2.832 1.412 0.155 0.411 1.000 0.667 CB 0.778 7 residues pruned to eliminate duplicates 7 1.809 1.672 0.594 0.535 0.667 0.667 CB 0.402 ? Z: 29 30.006 2.059 1.005 0.612 0.964 0.571 CB 1.280 29 residues pruned to eliminate duplicates Z: 6 10.488 1.770 0.616 0.870 1.000 1.000 CA 1.197 6 residues pruned to eliminate duplicates Z: 11 5.393 1.682 0.451 0.462 0.900 0.600 CB 0.808 9 residues pruned to eliminate duplicates Z: 11 4.172 1.621 -0.078 0.402 0.800 0.300 N 1.223 11 residues pruned to eliminate duplicates Z: 22 26.246 2.047 0.547 0.839 0.952 0.762 CA 1.418 22 residues pruned to eliminate duplicates Z: 11 5.857 1.646 1.001 0.403 0.700 0.500 CB 0.890 11 residues pruned to eliminate duplicates Z: 15 23.436 1.884 0.824 0.930 1.000 0.786 CA 1.275 15 residues pruned to eliminate duplicates Z: 15 18.949 1.948 1.004 0.493 1.000 0.714 CA 1.307 15 residues pruned to eliminate duplicates Z: 33 36.717 2.021 0.947 0.681 0.938 0.625 CB 1.489 33 residues pruned to eliminate duplicates Z: 69 40.423 1.931 0.857 0.621 0.971 0.500 CB 1.255 69 residues pruned to eliminate duplicates Z: 8 5.861 1.680 0.026 0.792 1.000 1.000 CB 0.995 8 residues pruned to eliminate duplicates Z: 6 9.125 1.745 0.488 0.863 1.000 1.000 CB 1.152 6 residues pruned to eliminate duplicates Z: 16 15.933 1.747 0.651 0.906 0.933 0.800 CA 1.088 16 residues pruned to eliminate duplicates Z: 17 22.882 1.970 1.073 0.486 1.000 0.688 CA 1.420 17 residues pruned to eliminate duplicates Z: 11 18.551 1.885 1.240 0.635 0.900 0.800 CA 1.360 11 residues pruned to eliminate duplicates Z: 61 36.724 1.942 0.792 0.612 0.933 0.533 CB 1.313 61 residues pruned to eliminate duplicates Z: 9 3.101 1.424 0.435 0.223 0.625 0.375 CB 1.188 9 residues pruned to eliminate duplicates Z: 10 6.522 1.738 0.572 0.468 0.889 0.556 CB 0.925 10 residues pruned to eliminate duplicates Z: 12 19.100 1.881 0.925 0.686 1.000 0.909 CA 1.341 19 residues pruned to eliminate duplicates Z: 13 22.699 2.017 0.832 0.916 1.000 0.417 CA 1.252 13 residues pruned to eliminate duplicates Z: 16 15.481 1.733 0.897 0.566 0.933 0.533 CA 1.222 16 residues pruned to eliminate duplicates Z: 15 11.517 1.810 0.948 0.439 0.857 0.643 CB 1.085 11 residues pruned to eliminate duplicates Z: 37 26.877 1.976 0.772 0.624 0.889 0.639 CB 1.280 37 residues pruned to eliminate duplicates 7 1.208 1.387 0.020 0.320 0.667 0.333 CB 0.637 ? Z: 25 21.298 1.929 0.896 0.600 0.875 0.625 CA 1.235 25 residues pruned to eliminate duplicates Z: 26 25.234 2.075 0.787 0.631 0.960 0.680 CB 1.254 26 residues pruned to eliminate duplicates Z: 14 15.123 1.789 0.918 0.539 0.923 0.615 CB 1.275 28 residues pruned to eliminate duplicates Z: 14 12.040 1.800 0.791 0.432 0.846 0.538 CA 1.314 14 residues pruned to eliminate duplicates Z: 8 4.219 1.514 0.492 0.354 0.714 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 61 41.306 1.964 0.879 0.639 0.983 0.617 CB 1.291 61 residues pruned to eliminate duplicates Z: 15 20.959 1.862 0.912 0.929 1.000 0.857 CA 1.102 15 residues pruned to eliminate duplicates Z: 13 9.697 1.733 0.593 0.458 0.917 0.667 CA 1.155 Z: 39 35.415 1.988 0.976 0.646 0.947 0.579 CA 1.347 39 residues pruned to eliminate duplicates Z: 15 22.524 2.002 0.913 0.735 0.929 0.571 CA 1.371 15 residues pruned to eliminate duplicates Z: 40 33.684 2.027 0.811 0.653 0.949 0.564 CB 1.343 40 residues pruned to eliminate duplicates Z: 58 49.286 2.076 1.052 0.670 0.965 0.632 CB 1.357 58 residues pruned to eliminate duplicates Z: 30 32.156 1.935 1.068 0.631 0.966 0.517 CB 1.367 30 residues pruned to eliminate duplicates Z: 52 32.177 2.036 0.816 0.582 0.882 0.725 CB 1.276 52 residues pruned to eliminate duplicates Z: 64 48.402 2.022 1.012 0.693 0.921 0.714 CA 1.365 64 residues pruned to eliminate duplicates Z: 55 36.823 1.918 0.937 0.642 0.944 0.648 CB 1.251 43 residues pruned to eliminate duplicates Z: 23 16.024 1.907 0.691 0.592 0.864 0.591 CA 1.124 23 residues pruned to eliminate duplicates Z: 56 38.270 1.959 0.862 0.644 0.927 0.564 CB 1.333 56 residues pruned to eliminate duplicates Z: 15 8.337 1.766 0.440 0.324 0.857 0.429 CA 1.241 13 residues pruned to eliminate duplicates Z: 48 42.643 2.113 0.879 0.646 0.957 0.681 CB 1.428 48 residues pruned to eliminate duplicates Z: 31 25.615 1.998 0.745 0.553 0.967 0.467 CB 1.318 31 residues pruned to eliminate duplicates Z: 24 22.460 1.875 1.066 0.481 0.957 0.609 CB 1.288 24 residues pruned to eliminate duplicates Z: 48 38.075 2.046 0.901 0.569 0.957 0.574 CB 1.395 48 residues pruned to eliminate duplicates 319 residues left after pruning, divided into chains as follows: A: 6 B: 71 C: 8 D: 74 E: 57 F: 11 G: 9 H: 9 I: 64 J: 10 CC for partial structure against native data = 45.10 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.347, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.403, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.491, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.502, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.513, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.519, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.524, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.527, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.530, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.532, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2359 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 464 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.242 1.902 0.888 0.542 1.000 0.750 CA 1.252 B: 78 55.051 2.048 0.896 0.655 0.961 0.584 CA 1.456 13 residues pruned to eliminate duplicates C: 62 43.668 2.117 0.779 0.624 0.934 0.672 CB 1.414 D: 74 49.882 2.026 0.918 0.660 0.945 0.644 CA 1.370 74 residues pruned to eliminate duplicates E: 48 43.111 2.149 0.861 0.602 0.957 0.702 CB 1.490 48 residues pruned to eliminate duplicates F: 20 33.438 2.111 0.981 0.902 0.947 0.684 CA 1.381 G: 60 49.388 2.073 0.912 0.688 0.949 0.695 CA 1.439 60 residues pruned to eliminate duplicates H: 57 47.616 2.129 0.839 0.683 0.946 0.625 CB 1.451 58 residues pruned to eliminate duplicates I: 55 46.980 2.104 1.068 0.680 0.870 0.574 CB 1.430 20 residues pruned to eliminate duplicates J: 20 31.545 2.023 0.929 0.900 1.000 0.474 CA 1.325 20 residues pruned to eliminate duplicates K: 20 33.751 2.081 0.836 0.920 1.000 0.737 CA 1.427 20 residues pruned to eliminate duplicates L: 20 33.025 2.113 1.082 0.900 0.895 0.684 CA 1.375 20 residues pruned to eliminate duplicates M: 23 12.635 1.817 0.469 0.399 0.818 0.591 CA 1.372 N: 13 13.195 1.791 0.792 0.544 0.917 0.583 CA 1.240 13 residues pruned to eliminate duplicates O: 61 54.234 2.149 0.958 0.667 0.983 0.717 CB 1.451 56 residues pruned to eliminate duplicates P: 21 19.459 1.952 0.580 0.881 0.900 0.800 CA 1.136 21 residues pruned to eliminate duplicates Q: 9 9.016 1.661 0.656 0.828 0.875 0.500 CA 0.998 9 residues pruned to eliminate duplicates R: 22 26.299 1.930 0.869 0.865 0.952 0.524 CA 1.224 22 residues pruned to eliminate duplicates S: 16 24.555 2.034 0.745 0.927 1.000 0.733 CA 1.252 13 residues pruned to eliminate duplicates T: 14 26.942 2.121 0.879 0.919 0.923 0.615 CB 1.431 14 residues pruned to eliminate duplicates U: 6 10.514 1.840 0.609 0.845 1.000 0.800 CB 1.181 V: 19 21.092 1.920 0.610 0.909 0.944 0.667 CA 1.208 W: 8 8.107 1.636 0.880 0.389 0.857 0.714 CB 1.307 X: 9 11.038 1.811 0.506 0.757 1.000 0.500 CB 1.139 9 residues pruned to eliminate duplicates Y: 18 31.968 2.115 0.837 0.916 1.000 0.588 CA 1.410 18 residues pruned to eliminate duplicates Z: 6 5.221 1.467 0.187 0.862 1.000 0.600 CA 0.985 Z: 11 15.217 1.891 1.063 0.545 0.800 0.500 CA 1.476 Z: 69 42.460 2.032 0.783 0.611 0.941 0.662 CB 1.360 69 residues pruned to eliminate duplicates Z: 18 17.331 1.964 0.288 0.867 0.941 0.706 CA 1.292 18 residues pruned to eliminate duplicates Z: 16 22.606 1.961 0.865 0.906 1.000 0.800 CA 1.135 16 residues pruned to eliminate duplicates Z: 20 30.764 2.075 0.892 0.900 0.895 0.632 CA 1.435 20 residues pruned to eliminate duplicates Z: 19 32.815 2.119 0.871 0.937 0.944 0.556 CA 1.438 19 residues pruned to eliminate duplicates Z: 19 24.911 2.117 0.468 0.940 1.000 0.833 CA 1.312 19 residues pruned to eliminate duplicates Z: 19 29.949 2.089 0.695 0.919 1.000 0.500 CA 1.405 19 residues pruned to eliminate duplicates Z: 63 51.304 2.059 0.907 0.696 0.968 0.613 CA 1.433 63 residues pruned to eliminate duplicates Z: 17 22.080 1.953 0.863 0.877 0.938 0.875 CA 1.175 17 residues pruned to eliminate duplicates Z: 75 50.972 2.100 0.901 0.640 0.919 0.730 CA 1.417 70 residues pruned to eliminate duplicates Z: 13 18.159 1.978 0.378 0.891 1.000 0.750 CA 1.382 Z: 8 6.783 1.641 0.582 0.352 0.857 0.714 N 1.352 Z: 14 19.932 1.863 0.613 0.910 1.000 0.769 CA 1.305 13 residues pruned to eliminate duplicates Z: 15 13.166 1.775 0.659 0.494 0.857 0.643 N 1.403 15 residues pruned to eliminate duplicates Z: 21 28.343 2.041 0.949 0.856 0.900 0.450 CA 1.305 21 residues pruned to eliminate duplicates Z: 59 45.289 2.113 0.935 0.655 0.897 0.724 CA 1.405 59 residues pruned to eliminate duplicates Z: 14 20.533 1.886 0.492 0.927 1.000 0.769 CA 1.418 15 residues pruned to eliminate duplicates Z: 18 18.165 1.970 0.384 0.900 0.941 0.824 CA 1.227 18 residues pruned to eliminate duplicates Z: 16 23.426 1.980 0.768 0.904 1.000 0.667 CA 1.231 16 residues pruned to eliminate duplicates Z: 15 18.311 1.748 0.668 0.799 1.000 0.643 CA 1.292 15 residues pruned to eliminate duplicates Z: 12 8.155 1.930 0.427 0.385 0.636 0.273 CA 1.586 12 residues pruned to eliminate duplicates Z: 61 46.041 2.115 0.914 0.641 0.917 0.633 CB 1.404 61 residues pruned to eliminate duplicates Z: 12 25.808 2.121 0.945 0.932 1.000 0.636 CA 1.317 12 residues pruned to eliminate duplicates Z: 13 22.063 2.023 0.573 0.935 0.917 0.833 CA 1.522 13 residues pruned to eliminate duplicates Z: 9 9.173 1.648 0.581 0.696 0.875 0.750 CA 1.189 5 residues pruned to eliminate duplicates Z: 30 16.545 1.862 0.501 0.531 0.897 0.448 CB 1.189 13 residues pruned to eliminate duplicates Z: 11 10.684 1.844 0.760 0.510 0.800 0.800 CB 1.289 11 residues pruned to eliminate duplicates Z: 6 3.375 1.738 0.092 0.362 1.000 0.800 CB 0.922 Z: 20 31.417 2.086 0.802 0.913 1.000 0.579 CA 1.357 20 residues pruned to eliminate duplicates Z: 20 32.252 2.062 0.878 0.912 0.947 0.579 CA 1.429 20 residues pruned to eliminate duplicates Z: 20 28.351 2.080 0.647 0.899 1.000 0.895 CA 1.358 20 residues pruned to eliminate duplicates Z: 14 23.140 2.066 0.760 0.902 1.000 0.462 CA 1.259 14 residues pruned to eliminate duplicates Z: 18 27.057 2.105 0.963 0.901 0.941 0.529 CA 1.204 18 residues pruned to eliminate duplicates Z: 12 21.129 2.066 0.750 0.923 0.909 0.273 CA 1.363 11 residues pruned to eliminate duplicates Z: 14 21.839 1.919 0.636 0.879 1.000 0.615 CA 1.399 14 residues pruned to eliminate duplicates Z: 11 11.314 1.982 0.547 0.434 0.900 0.400 CB 1.388 11 residues pruned to eliminate duplicates Z: 18 22.474 2.002 0.643 0.917 0.882 0.647 CA 1.326 19 residues pruned to eliminate duplicates Z: 22 22.414 1.956 0.793 0.560 0.952 0.714 CB 1.381 36 residues pruned to eliminate duplicates Z: 20 31.939 2.116 0.833 0.910 0.947 0.579 CA 1.414 20 residues pruned to eliminate duplicates Z: 28 29.800 2.088 0.935 0.609 0.926 0.444 CB 1.382 28 residues pruned to eliminate duplicates Z: 75 47.612 2.075 0.831 0.614 0.959 0.689 CA 1.363 75 residues pruned to eliminate duplicates Z: 20 31.903 2.054 0.976 0.902 0.895 0.684 CA 1.437 20 residues pruned to eliminate duplicates Z: 7 8.620 1.724 1.025 0.561 0.833 0.667 CA 1.140 7 residues pruned to eliminate duplicates Z: 14 16.606 1.817 0.431 0.841 1.000 0.769 CA 1.320 14 residues pruned to eliminate duplicates Z: 20 15.151 1.892 0.211 0.920 1.000 0.684 CA 1.068 20 residues pruned to eliminate duplicates Z: 16 20.801 1.916 0.752 0.896 0.933 0.733 CA 1.228 16 residues pruned to eliminate duplicates Z: 20 28.014 2.051 0.874 0.887 0.947 0.474 CA 1.273 20 residues pruned to eliminate duplicates Z: 18 17.947 1.917 0.425 0.858 0.941 0.824 CA 1.247 18 residues pruned to eliminate duplicates Z: 20 30.494 2.061 0.930 0.913 0.895 0.632 CA 1.392 20 residues pruned to eliminate duplicates Z: 12 11.066 1.668 0.684 0.474 0.909 0.545 CB 1.342 Z: 19 23.497 1.830 0.913 0.873 1.000 0.667 CB 1.152 19 residues pruned to eliminate duplicates Z: 17 22.280 1.972 0.631 0.914 1.000 0.750 CA 1.225 17 residues pruned to eliminate duplicates Z: 6 7.715 1.724 0.760 0.680 0.800 0.800 CA 1.205 7 residues pruned to eliminate duplicates Z: 9 5.176 1.712 0.606 0.322 0.875 0.375 CA 0.925 9 residues pruned to eliminate duplicates Z: 20 28.025 2.089 0.653 0.942 1.000 0.789 CA 1.291 20 residues pruned to eliminate duplicates Z: 60 40.358 2.038 0.722 0.635 0.932 0.627 CB 1.414 62 residues pruned to eliminate duplicates Z: 76 46.832 2.067 0.759 0.622 0.960 0.560 CA 1.381 76 residues pruned to eliminate duplicates Z: 13 23.046 2.023 0.835 0.888 1.000 0.417 CA 1.292 13 residues pruned to eliminate duplicates Z: 20 17.482 1.891 0.322 0.856 0.947 0.737 CA 1.249 20 residues pruned to eliminate duplicates Z: 13 18.803 1.973 0.950 0.768 0.917 0.667 CA 1.214 13 residues pruned to eliminate duplicates Z: 13 29.570 2.080 1.016 0.932 1.000 0.417 CA 1.422 13 residues pruned to eliminate duplicates Z: 61 55.011 2.162 0.951 0.667 0.983 0.567 CB 1.468 61 residues pruned to eliminate duplicates Z: 11 4.614 1.673 0.426 0.327 0.700 0.500 CB 1.056 Z: 12 19.203 2.035 0.842 0.892 0.818 0.273 CB 1.357 12 residues pruned to eliminate duplicates Z: 21 22.844 1.957 0.812 0.855 0.900 0.700 CA 1.181 21 residues pruned to eliminate duplicates Z: 12 7.832 1.617 0.495 0.400 0.909 0.727 CB 1.194 Z: 20 28.434 2.003 0.971 0.906 0.895 0.526 CA 1.313 20 residues pruned to eliminate duplicates Z: 8 5.169 1.736 0.424 0.451 0.857 0.857 CB 0.969 8 residues pruned to eliminate duplicates Z: 14 19.990 1.872 0.583 0.907 0.923 0.615 CB 1.441 14 residues pruned to eliminate duplicates Z: 29 31.634 2.044 0.965 0.662 0.929 0.571 CA 1.380 29 residues pruned to eliminate duplicates Z: 9 9.385 1.820 0.266 0.872 0.875 0.750 CA 1.199 9 residues pruned to eliminate duplicates Z: 80 53.921 2.020 0.887 0.660 0.975 0.709 CB 1.408 80 residues pruned to eliminate duplicates Z: 20 28.925 2.065 0.716 0.895 0.947 0.579 CA 1.417 20 residues pruned to eliminate duplicates Z: 15 22.355 2.092 0.643 0.914 1.000 0.786 CA 1.229 15 residues pruned to eliminate duplicates Z: 19 25.185 1.946 0.965 0.868 0.944 0.500 CB 1.202 19 residues pruned to eliminate duplicates Z: 61 42.870 2.022 0.828 0.636 0.967 0.533 CB 1.363 61 residues pruned to eliminate duplicates Z: 8 9.846 1.833 0.585 0.679 1.000 0.857 CB 1.086 9 residues pruned to eliminate duplicates Z: 13 20.702 1.963 0.921 0.920 0.917 0.417 CA 1.217 13 residues pruned to eliminate duplicates Z: 22 18.471 1.843 0.687 0.520 0.857 0.524 CA 1.482 22 residues pruned to eliminate duplicates Z: 21 24.090 1.971 0.657 0.888 0.950 0.750 CA 1.252 21 residues pruned to eliminate duplicates Z: 19 24.346 1.912 0.896 0.884 1.000 0.722 CA 1.144 19 residues pruned to eliminate duplicates Z: 19 26.294 2.115 0.626 0.924 0.889 0.444 CA 1.424 19 residues pruned to eliminate duplicates Z: 49 44.939 2.131 0.930 0.646 0.958 0.729 CB 1.436 49 residues pruned to eliminate duplicates Z: 17 6.228 1.799 0.138 0.278 0.688 0.312 CA 1.422 17 residues pruned to eliminate duplicates Z: 13 11.476 1.805 0.925 0.745 0.917 0.750 CA 0.836 13 residues pruned to eliminate duplicates Z: 41 36.019 2.053 0.892 0.616 0.950 0.625 CB 1.383 41 residues pruned to eliminate duplicates Z: 59 42.890 2.042 0.730 0.678 0.966 0.690 CB 1.401 59 residues pruned to eliminate duplicates Z: 20 19.230 1.936 0.313 0.892 1.000 0.789 CA 1.247 20 residues pruned to eliminate duplicates Z: 13 18.709 1.997 0.561 0.887 1.000 0.750 CA 1.249 13 residues pruned to eliminate duplicates Z: 15 25.940 2.069 0.779 0.920 1.000 0.786 CA 1.327 15 residues pruned to eliminate duplicates Z: 10 6.835 1.826 -0.156 0.712 1.000 0.778 C 1.221 Z: 16 22.988 1.910 0.899 0.905 0.933 0.533 CB 1.248 16 residues pruned to eliminate duplicates Z: 8 9.670 1.845 1.134 0.482 0.714 0.571 CB 1.324 Z: 6 14.917 2.087 0.736 0.862 1.000 0.800 CA 1.352 7 residues pruned to eliminate duplicates Z: 50 40.614 2.112 0.879 0.575 0.918 0.633 CA 1.481 50 residues pruned to eliminate duplicates Z: 75 44.436 2.074 0.730 0.599 0.932 0.622 CA 1.404 75 residues pruned to eliminate duplicates Z: 13 25.428 1.958 0.661 0.927 1.000 0.500 CA 1.582 13 residues pruned to eliminate duplicates Z: 62 40.303 2.076 0.772 0.627 0.934 0.590 CB 1.332 62 residues pruned to eliminate duplicates Z: 15 20.628 1.978 0.456 0.899 1.000 0.929 CB 1.368 15 residues pruned to eliminate duplicates Z: 18 26.320 2.083 0.775 0.894 1.000 0.706 CA 1.239 18 residues pruned to eliminate duplicates Z: 10 21.143 2.111 0.780 0.895 1.000 0.333 CA 1.344 10 residues pruned to eliminate duplicates Z: 18 21.919 1.998 0.612 0.902 0.882 0.471 CA 1.334 18 residues pruned to eliminate duplicates Z: 21 28.642 1.966 0.886 0.922 0.900 0.650 CA 1.350 21 residues pruned to eliminate duplicates Z: 12 11.288 1.961 0.465 0.371 0.909 0.455 CA 1.497 12 residues pruned to eliminate duplicates Z: 21 22.986 1.993 0.662 0.920 0.900 0.650 CA 1.214 21 residues pruned to eliminate duplicates Z: 10 9.107 1.732 0.560 0.572 0.889 0.667 CA 1.179 8 residues pruned to eliminate duplicates Z: 13 7.159 1.770 0.626 0.340 0.750 0.333 CB 1.141 13 residues pruned to eliminate duplicates Z: 26 27.032 2.062 0.730 0.647 0.960 0.560 CB 1.376 26 residues pruned to eliminate duplicates Z: 17 19.344 1.930 0.597 0.892 1.000 0.750 CA 1.127 17 residues pruned to eliminate duplicates Z: 7 6.325 1.650 0.225 0.755 1.000 0.833 CA 1.018 Z: 60 50.938 2.124 0.929 0.674 0.949 0.475 CB 1.453 60 residues pruned to eliminate duplicates Z: 13 17.404 2.029 0.717 0.882 0.750 0.333 CB 1.391 13 residues pruned to eliminate duplicates Z: 14 20.570 1.934 1.062 0.869 0.923 0.769 CA 1.133 13 residues pruned to eliminate duplicates Z: 19 21.907 2.043 0.756 0.865 0.778 0.500 CA 1.356 19 residues pruned to eliminate duplicates Z: 58 37.880 2.010 0.635 0.663 0.965 0.614 CB 1.360 58 residues pruned to eliminate duplicates Z: 10 17.039 1.933 0.869 0.688 1.000 0.667 CA 1.323 10 residues pruned to eliminate duplicates Z: 6 6.767 1.635 0.440 0.876 1.000 1.000 CA 0.935 Z: 11 9.557 1.810 0.802 0.481 0.800 0.500 CA 1.180 11 residues pruned to eliminate duplicates Z: 20 27.988 2.073 0.682 0.909 1.000 0.684 CA 1.306 20 residues pruned to eliminate duplicates Z: 9 10.983 1.744 0.839 0.686 0.750 0.750 CB 1.361 Z: 29 28.766 2.058 0.825 0.622 0.964 0.679 CA 1.338 29 residues pruned to eliminate duplicates Z: 8 15.637 2.010 0.549 0.886 0.857 0.714 CB 1.598 8 residues pruned to eliminate duplicates Z: 19 23.719 2.114 0.469 0.903 0.944 0.889 CA 1.359 19 residues pruned to eliminate duplicates Z: 7 3.572 1.524 0.908 0.474 0.667 0.667 CB 0.773 Z: 13 26.328 2.002 0.774 0.928 1.000 0.583 CB 1.499 13 residues pruned to eliminate duplicates Z: 21 21.912 1.994 0.663 0.904 0.900 0.700 CA 1.169 21 residues pruned to eliminate duplicates Z: 40 34.391 2.026 0.776 0.697 0.923 0.795 CA 1.385 40 residues pruned to eliminate duplicates Z: 18 21.465 1.892 0.762 0.864 0.941 0.588 CA 1.217 18 residues pruned to eliminate duplicates 9 1.888 1.640 0.048 0.596 0.750 0.750 CB 0.472 ? Z: 19 24.116 1.836 1.011 0.885 0.944 0.556 CB 1.177 19 residues pruned to eliminate duplicates Z: 59 45.192 2.072 0.855 0.665 0.931 0.552 CB 1.423 59 residues pruned to eliminate duplicates Z: 63 46.321 2.116 0.922 0.624 0.903 0.597 CA 1.425 63 residues pruned to eliminate duplicates Z: 13 12.142 1.826 0.258 0.826 1.000 0.750 CA 1.151 13 residues pruned to eliminate duplicates Z: 9 9.422 1.565 1.219 0.451 0.875 0.750 CB 1.153 Z: 7 6.147 1.480 0.789 0.408 0.833 0.500 N 1.253 7 residues pruned to eliminate duplicates Z: 11 12.042 1.825 0.850 0.540 0.900 0.700 CA 1.205 11 residues pruned to eliminate duplicates Z: 13 22.337 1.936 0.515 0.939 1.000 1.000 CA 1.529 13 residues pruned to eliminate duplicates Z: 29 26.417 2.044 0.850 0.586 0.929 0.393 CB 1.309 29 residues pruned to eliminate duplicates Z: 40 33.499 2.048 0.837 0.572 0.974 0.769 CA 1.364 40 residues pruned to eliminate duplicates Z: 9 7.743 1.755 0.056 0.699 0.875 0.750 CB 1.408 Z: 17 20.761 1.830 0.785 0.862 0.938 0.562 CA 1.244 17 residues pruned to eliminate duplicates Z: 30 29.426 2.068 0.983 0.643 0.931 0.517 CB 1.253 31 residues pruned to eliminate duplicates Z: 19 22.878 1.977 0.472 0.915 0.944 0.778 CA 1.387 19 residues pruned to eliminate duplicates Z: 13 14.990 1.948 0.779 0.877 0.750 0.333 CB 1.209 13 residues pruned to eliminate duplicates Z: 10 10.972 1.986 0.598 0.616 0.889 0.778 CB 1.161 10 residues pruned to eliminate duplicates Z: 14 14.268 1.863 0.539 0.922 0.923 0.615 CA 1.051 14 residues pruned to eliminate duplicates Z: 13 17.755 2.002 0.728 0.907 0.917 0.583 CA 1.149 13 residues pruned to eliminate duplicates Z: 8 8.523 1.654 0.423 0.668 1.000 0.714 CA 1.172 6 residues pruned to eliminate duplicates Z: 10 15.922 2.083 0.728 0.537 1.000 0.556 CA 1.422 10 residues pruned to eliminate duplicates Z: 60 41.339 2.010 0.756 0.683 0.949 0.559 CB 1.358 62 residues pruned to eliminate duplicates Z: 8 15.737 1.973 0.538 0.889 1.000 0.857 CA 1.411 8 residues pruned to eliminate duplicates Z: 13 8.015 1.583 0.406 0.570 0.833 0.583 CB 1.166 11 residues pruned to eliminate duplicates Z: 15 8.711 1.802 0.463 0.383 0.786 0.429 CB 1.273 15 residues pruned to eliminate duplicates Z: 18 19.978 1.923 0.632 0.873 0.941 0.412 CB 1.195 18 residues pruned to eliminate duplicates Z: 7 2.736 1.524 0.067 0.359 0.667 0.500 C 1.199 Z: 19 22.573 1.868 1.054 0.832 0.944 0.444 CB 1.102 19 residues pruned to eliminate duplicates Z: 19 21.120 1.983 0.456 0.904 0.889 0.611 CA 1.381 19 residues pruned to eliminate duplicates Z: 22 20.220 1.949 0.492 0.853 0.952 0.857 CA 1.178 22 residues pruned to eliminate duplicates Z: 20 28.269 2.057 0.863 0.906 0.947 0.526 CA 1.270 20 residues pruned to eliminate duplicates Z: 6 8.365 1.763 0.501 0.801 1.000 0.800 CA 1.086 6 residues pruned to eliminate duplicates Z: 21 24.332 2.005 0.706 0.858 0.950 0.800 CA 1.233 21 residues pruned to eliminate duplicates Z: 11 9.757 1.926 0.531 0.440 0.900 0.300 CB 1.237 11 residues pruned to eliminate duplicates Z: 12 15.481 1.850 1.052 0.524 0.909 0.727 CA 1.320 12 residues pruned to eliminate duplicates Z: 80 52.100 2.009 0.959 0.637 0.924 0.633 CB 1.418 131 residues pruned to eliminate duplicates Z: 7 9.233 1.668 0.341 0.865 1.000 0.667 CA 1.234 6 residues pruned to eliminate duplicates Z: 60 42.613 2.025 0.751 0.675 0.966 0.661 CB 1.378 60 residues pruned to eliminate duplicates Z: 12 15.629 1.887 0.829 0.511 1.000 0.364 CA 1.350 12 residues pruned to eliminate duplicates Z: 9 4.550 1.631 0.379 0.419 0.750 0.625 CB 1.037 9 residues pruned to eliminate duplicates Z: 7 6.228 1.738 0.159 0.835 1.000 0.833 CB 0.945 7 residues pruned to eliminate duplicates Z: 12 8.298 1.775 0.405 0.381 0.909 0.455 CA 1.253 Z: 33 28.003 1.913 0.877 0.678 0.969 0.656 CB 1.208 33 residues pruned to eliminate duplicates Z: 10 16.408 2.093 0.695 0.637 1.000 0.889 CA 1.356 10 residues pruned to eliminate duplicates Z: 13 24.110 2.055 1.231 0.902 0.833 0.500 CA 1.300 13 residues pruned to eliminate duplicates Z: 13 18.710 1.973 0.430 0.918 1.000 0.917 CA 1.351 13 residues pruned to eliminate duplicates Z: 12 16.078 2.024 0.582 0.922 1.000 0.909 CA 1.065 12 residues pruned to eliminate duplicates Z: 16 21.610 2.018 0.503 0.911 0.933 0.733 CA 1.397 16 residues pruned to eliminate duplicates Z: 9 8.339 1.782 -0.072 0.802 1.000 0.625 CB 1.368 9 residues pruned to eliminate duplicates Z: 7 17.943 2.006 1.178 0.867 1.000 1.000 CB 1.227 Z: 22 25.940 1.971 0.732 0.832 0.952 0.524 CA 1.308 22 residues pruned to eliminate duplicates Z: 24 22.871 1.952 0.684 0.635 0.957 0.391 CB 1.337 24 residues pruned to eliminate duplicates Z: 34 23.573 1.941 0.563 0.613 0.939 0.545 CB 1.293 34 residues pruned to eliminate duplicates Z: 20 28.508 2.086 0.676 0.925 1.000 0.737 CA 1.313 20 residues pruned to eliminate duplicates Z: 78 49.119 2.027 0.828 0.636 0.935 0.675 CA 1.423 78 residues pruned to eliminate duplicates Z: 26 17.569 1.992 0.466 0.581 0.880 0.560 CA 1.264 26 residues pruned to eliminate duplicates Z: 20 30.539 2.095 0.676 0.933 1.000 0.579 CA 1.393 20 residues pruned to eliminate duplicates Z: 12 4.745 1.643 0.167 0.382 0.909 0.636 CB 0.931 9 residues pruned to eliminate duplicates Z: 15 20.442 2.045 0.518 0.921 0.929 0.500 CA 1.334 15 residues pruned to eliminate duplicates Z: 21 24.822 1.987 0.708 0.875 0.950 0.650 CA 1.253 21 residues pruned to eliminate duplicates Z: 62 32.467 1.924 0.531 0.645 0.918 0.607 CB 1.342 62 residues pruned to eliminate duplicates Z: 19 19.231 1.824 0.578 0.898 1.000 0.833 CA 1.127 19 residues pruned to eliminate duplicates Z: 33 32.151 2.086 0.755 0.670 0.938 0.750 CA 1.415 33 residues pruned to eliminate duplicates Z: 13 12.263 1.799 0.702 0.563 0.917 0.417 CA 1.187 13 residues pruned to eliminate duplicates Z: 80 50.352 2.030 0.875 0.641 0.937 0.532 CA 1.393 80 residues pruned to eliminate duplicates Z: 49 40.927 2.017 0.964 0.657 0.938 0.625 CA 1.375 49 residues pruned to eliminate duplicates Z: 21 16.688 2.034 0.716 0.627 0.850 0.500 CB 1.117 21 residues pruned to eliminate duplicates Z: 14 14.815 1.665 0.809 0.586 0.923 0.846 N 1.361 Z: 56 36.265 1.933 0.885 0.617 0.927 0.673 CB 1.296 56 residues pruned to eliminate duplicates Z: 21 27.698 2.021 0.718 0.893 1.000 0.600 CA 1.281 Z: 41 33.383 1.981 0.767 0.668 0.950 0.675 CB 1.359 41 residues pruned to eliminate duplicates Z: 18 24.897 1.996 0.586 0.917 1.000 0.882 CA 1.346 18 residues pruned to eliminate duplicates Z: 7 5.296 1.711 -0.022 0.658 1.000 0.500 CB 1.115 Z: 62 39.747 1.995 0.769 0.627 0.951 0.607 CB 1.345 62 residues pruned to eliminate duplicates Z: 21 24.433 1.982 0.885 0.894 0.900 0.700 CA 1.166 21 residues pruned to eliminate duplicates Z: 60 44.428 2.031 0.811 0.689 0.966 0.695 CB 1.370 60 residues pruned to eliminate duplicates Z: 29 28.201 2.045 0.947 0.669 0.893 0.643 CB 1.282 Z: 8 9.391 1.920 0.383 0.528 0.857 0.714 CB 1.518 8 residues pruned to eliminate duplicates Z: 19 28.066 2.131 0.735 0.909 0.944 0.778 CA 1.344 20 residues pruned to eliminate duplicates Z: 12 17.813 2.027 0.876 0.558 1.000 0.545 CA 1.335 12 residues pruned to eliminate duplicates Z: 9 9.652 1.663 0.810 0.693 0.875 0.750 CA 1.087 9 residues pruned to eliminate duplicates Z: 12 23.965 2.010 0.839 0.890 0.909 0.455 CB 1.547 12 residues pruned to eliminate duplicates Z: 16 21.258 2.042 0.590 0.914 0.933 0.600 CA 1.281 16 residues pruned to eliminate duplicates Z: 14 15.826 1.917 0.544 0.879 0.923 0.846 CA 1.165 14 residues pruned to eliminate duplicates Z: 14 12.266 1.844 0.695 0.432 0.846 0.462 CB 1.379 14 residues pruned to eliminate duplicates Z: 20 28.918 2.083 0.708 0.902 0.947 0.684 CA 1.404 20 residues pruned to eliminate duplicates Z: 10 10.653 1.801 1.224 0.581 0.778 0.667 N 1.055 10 residues pruned to eliminate duplicates Z: 16 17.427 1.861 0.895 0.540 0.933 0.600 CA 1.314 16 residues pruned to eliminate duplicates Z: 10 12.039 1.798 0.592 0.740 1.000 0.778 N 1.130 11 residues pruned to eliminate duplicates Z: 9 5.492 1.768 0.154 0.359 0.875 0.375 CB 1.266 9 residues pruned to eliminate duplicates Z: 41 25.604 1.909 0.653 0.584 0.950 0.575 CB 1.246 41 residues pruned to eliminate duplicates Z: 20 30.429 2.095 0.666 0.921 1.000 0.684 CA 1.408 20 residues pruned to eliminate duplicates Z: 20 26.377 2.103 0.861 0.739 0.947 0.737 CA 1.318 19 residues pruned to eliminate duplicates Z: 20 32.456 2.081 0.982 0.900 0.947 0.684 CA 1.361 21 residues pruned to eliminate duplicates Z: 64 51.201 2.054 0.892 0.684 0.984 0.603 CA 1.425 64 residues pruned to eliminate duplicates Z: 19 27.692 2.115 0.774 0.912 0.944 0.444 CB 1.305 19 residues pruned to eliminate duplicates Z: 41 36.120 2.077 0.788 0.627 0.950 0.525 CB 1.437 60 residues pruned to eliminate duplicates Z: 17 18.485 2.031 0.327 0.880 0.938 0.812 CA 1.325 17 residues pruned to eliminate duplicates Z: 14 5.937 1.777 0.081 0.397 0.769 0.462 CB 1.243 14 residues pruned to eliminate duplicates 6 1.985 1.276 -0.066 0.354 0.800 0.400 O 1.090 ? Z: 38 33.031 2.056 0.857 0.615 0.973 0.541 CB 1.311 30 residues pruned to eliminate duplicates Z: 20 19.743 1.988 0.293 0.938 1.000 0.947 CA 1.226 20 residues pruned to eliminate duplicates Z: 6 5.257 1.701 0.160 0.825 1.000 0.800 CA 0.899 6 residues pruned to eliminate duplicates Z: 11 11.497 1.714 0.834 0.544 1.000 0.600 CA 1.108 10 residues pruned to eliminate duplicates Z: 6 3.006 1.384 -0.282 0.820 1.000 1.000 CB 1.025 Z: 35 23.845 1.910 0.736 0.634 0.912 0.706 CA 1.194 35 residues pruned to eliminate duplicates Z: 56 41.564 2.005 0.921 0.590 0.927 0.673 CA 1.440 56 residues pruned to eliminate duplicates Z: 34 39.069 2.117 0.891 0.696 1.000 0.606 CA 1.421 34 residues pruned to eliminate duplicates Z: 19 20.042 1.890 0.612 0.877 1.000 0.444 CB 1.126 19 residues pruned to eliminate duplicates Z: 14 14.805 1.849 0.580 0.884 0.923 0.692 CA 1.100 14 residues pruned to eliminate duplicates Z: 25 20.726 1.940 0.678 0.638 0.875 0.583 CB 1.305 25 residues pruned to eliminate duplicates Z: 8 5.612 1.559 0.281 0.641 0.857 0.571 CA 1.086 8 residues pruned to eliminate duplicates Z: 24 21.748 1.999 0.750 0.653 0.913 0.609 CB 1.232 24 residues pruned to eliminate duplicates Z: 6 4.161 1.654 -0.041 0.839 1.000 1.000 CA 0.876 6 residues pruned to eliminate duplicates Z: 49 37.697 2.072 0.718 0.684 0.917 0.667 CB 1.408 49 residues pruned to eliminate duplicates Z: 49 37.191 2.074 0.837 0.582 0.917 0.625 CB 1.420 49 residues pruned to eliminate duplicates Z: 10 8.406 1.736 0.540 0.536 0.889 0.889 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 5.241 1.918 0.839 0.399 1.000 0.500 CA 0.675 7 residues pruned to eliminate duplicates Z: 18 28.765 2.082 1.011 0.905 0.882 0.529 CA 1.344 18 residues pruned to eliminate duplicates Z: 19 22.443 2.040 0.455 0.896 0.944 0.722 CA 1.352 19 residues pruned to eliminate duplicates Z: 38 35.230 2.058 0.824 0.669 0.946 0.622 CB 1.395 14 residues pruned to eliminate duplicates Z: 41 30.146 2.018 0.708 0.586 0.925 0.675 CA 1.377 41 residues pruned to eliminate duplicates Z: 68 45.027 2.057 0.824 0.633 0.955 0.657 CB 1.354 68 residues pruned to eliminate duplicates Z: 14 11.504 1.945 0.781 0.376 0.923 0.692 CB 1.139 14 residues pruned to eliminate duplicates Z: 9 2.812 1.475 0.363 0.340 0.625 0.500 CB 0.941 Z: 19 20.998 1.896 0.622 0.860 1.000 0.889 CB 1.183 19 residues pruned to eliminate duplicates Z: 10 15.880 2.029 0.845 0.539 1.000 0.667 CA 1.361 10 residues pruned to eliminate duplicates Z: 20 29.504 2.004 0.873 0.900 0.947 0.526 CA 1.360 20 residues pruned to eliminate duplicates Z: 15 14.649 1.874 0.681 0.509 1.000 0.714 CB 1.231 15 residues pruned to eliminate duplicates Z: 20 31.168 2.106 0.882 0.908 0.895 0.789 CA 1.432 20 residues pruned to eliminate duplicates Z: 20 31.593 2.024 1.130 0.919 0.895 0.526 CA 1.325 20 residues pruned to eliminate duplicates Z: 62 43.701 2.078 0.803 0.655 0.918 0.656 CB 1.408 62 residues pruned to eliminate duplicates Z: 10 8.976 1.632 0.838 0.412 0.889 0.556 CB 1.231 Z: 12 24.559 2.138 0.742 0.911 1.000 0.545 CA 1.409 12 residues pruned to eliminate duplicates Z: 19 25.663 1.984 0.712 0.919 0.944 0.722 CA 1.329 19 residues pruned to eliminate duplicates Z: 14 16.542 1.925 0.992 0.861 0.846 0.538 CA 1.039 14 residues pruned to eliminate duplicates Z: 20 28.342 1.973 0.863 0.884 0.947 0.421 CA 1.350 20 residues pruned to eliminate duplicates Z: 21 24.591 1.980 0.600 0.880 1.000 0.650 CA 1.258 21 residues pruned to eliminate duplicates Z: 66 32.129 1.901 0.675 0.566 0.908 0.600 CA 1.293 66 residues pruned to eliminate duplicates Z: 6 4.576 1.572 0.287 0.679 1.000 0.800 CB 0.858 Z: 16 20.632 1.954 0.716 0.890 0.933 0.800 CB 1.224 16 residues pruned to eliminate duplicates Z: 20 31.451 2.014 0.968 0.900 0.947 0.421 CA 1.373 20 residues pruned to eliminate duplicates Z: 16 20.190 1.903 0.864 0.869 0.933 0.267 CB 1.150 16 residues pruned to eliminate duplicates Z: 15 24.351 2.020 0.901 0.873 0.929 0.857 CA 1.330 15 residues pruned to eliminate duplicates Z: 19 11.759 1.743 0.505 0.332 0.833 0.556 N 1.525 19 residues pruned to eliminate duplicates Z: 44 34.168 1.961 0.899 0.584 0.953 0.674 CB 1.353 44 residues pruned to eliminate duplicates Z: 28 32.330 2.132 0.797 0.737 0.926 0.704 CA 1.417 28 residues pruned to eliminate duplicates Z: 7 10.189 1.680 1.041 0.694 0.833 0.833 CA 1.219 Z: 9 5.642 1.673 -0.178 0.652 1.000 0.750 CB 1.260 7 residues pruned to eliminate duplicates Z: 13 16.991 1.926 0.984 0.578 1.000 0.583 CA 1.190 13 residues pruned to eliminate duplicates Z: 9 9.030 1.641 0.910 0.637 0.875 0.625 CA 1.024 9 residues pruned to eliminate duplicates Z: 10 4.380 1.612 0.036 0.771 0.889 0.889 CB 0.774 8 residues pruned to eliminate duplicates Z: 7 10.641 1.586 0.747 0.869 1.000 0.500 CA 1.146 6 residues pruned to eliminate duplicates Z: 21 23.351 1.813 0.823 0.922 0.900 0.500 CA 1.234 21 residues pruned to eliminate duplicates Z: 11 7.419 1.821 0.265 0.481 0.800 0.500 CA 1.298 9 residues pruned to eliminate duplicates Z: 47 44.872 2.110 0.964 0.646 0.957 0.717 CB 1.456 47 residues pruned to eliminate duplicates Z: 7 5.085 1.539 0.724 0.389 0.833 0.500 CB 1.055 Z: 9 15.389 2.004 0.617 0.872 1.000 0.625 CA 1.224 9 residues pruned to eliminate duplicates Z: 7 2.114 1.598 0.016 0.221 0.833 0.333 CB 0.884 Z: 11 10.843 1.871 1.145 0.417 0.800 0.400 CA 1.164 7 residues pruned to eliminate duplicates Z: 14 13.206 1.850 0.642 0.493 0.846 0.615 CA 1.435 14 residues pruned to eliminate duplicates Z: 10 11.479 1.785 0.741 0.671 0.889 0.444 CA 1.183 10 residues pruned to eliminate duplicates Z: 11 3.692 1.432 0.206 0.344 0.800 0.300 CB 1.002 9 residues pruned to eliminate duplicates Z: 16 16.008 1.935 1.019 0.611 0.933 0.667 CB 1.020 16 residues pruned to eliminate duplicates Z: 18 16.391 1.906 0.860 0.412 0.882 0.706 CB 1.394 18 residues pruned to eliminate duplicates 6 1.980 1.356 0.494 0.594 0.800 0.800 CB 0.500 ? Z: 9 6.819 1.793 0.533 0.470 0.875 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 21 13.611 1.784 0.612 0.573 0.900 0.750 CA 1.096 21 residues pruned to eliminate duplicates Z: 14 15.746 1.854 0.370 0.896 1.000 0.923 CA 1.231 14 residues pruned to eliminate duplicates Z: 19 19.613 1.899 0.528 0.863 1.000 0.722 CB 1.168 19 residues pruned to eliminate duplicates Z: 12 11.620 1.804 0.470 0.544 1.000 0.636 CA 1.265 12 residues pruned to eliminate duplicates Z: 10 3.712 1.499 0.381 0.296 0.667 0.333 CB 1.127 Z: 43 32.976 1.968 0.722 0.651 0.952 0.714 CB 1.371 41 residues pruned to eliminate duplicates Z: 76 48.014 2.057 0.889 0.618 0.947 0.653 CA 1.348 140 residues pruned to eliminate duplicates Z: 20 25.498 1.922 0.751 0.886 0.895 0.368 CA 1.402 20 residues pruned to eliminate duplicates Z: 44 38.138 2.035 0.904 0.661 0.930 0.698 CB 1.390 44 residues pruned to eliminate duplicates Z: 45 43.150 2.087 0.931 0.662 0.977 0.705 CA 1.421 45 residues pruned to eliminate duplicates Z: 20 34.275 2.044 0.952 0.895 1.000 0.421 CA 1.413 Z: 19 25.317 2.108 0.677 0.890 0.944 0.500 CA 1.286 19 residues pruned to eliminate duplicates Z: 11 16.445 1.906 0.759 0.746 1.000 0.800 CA 1.244 11 residues pruned to eliminate duplicates Z: 74 54.796 2.048 0.978 0.653 0.959 0.699 CB 1.432 74 residues pruned to eliminate duplicates Z: 58 45.483 2.098 0.921 0.666 0.930 0.632 CB 1.378 58 residues pruned to eliminate duplicates Z: 29 25.282 1.996 0.834 0.593 0.929 0.643 CB 1.286 29 residues pruned to eliminate duplicates Z: 21 20.803 1.910 0.575 0.835 0.850 0.350 CA 1.362 21 residues pruned to eliminate duplicates Z: 41 33.008 2.037 0.894 0.621 0.900 0.675 CA 1.341 41 residues pruned to eliminate duplicates Z: 10 8.764 1.862 0.599 0.450 0.889 0.667 CB 1.163 10 residues pruned to eliminate duplicates Z: 9 6.634 1.728 0.456 0.609 0.625 0.625 CB 1.345 Z: 8 6.310 1.466 0.343 0.810 1.000 0.857 CA 0.924 7 residues pruned to eliminate duplicates Z: 62 43.197 2.075 0.859 0.642 0.918 0.656 CB 1.368 62 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.610 1.590 0.937 0.716 1.000 0.600 CA 1.029 6 residues pruned to eliminate duplicates Z: 9 9.962 1.751 0.743 0.573 0.875 0.750 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 10.970 1.668 0.693 0.764 1.000 0.500 CA 1.255 7 residues pruned to eliminate duplicates Z: 8 7.791 1.463 0.723 0.735 1.000 0.571 CA 0.946 8 residues pruned to eliminate duplicates Z: 16 20.302 1.980 0.578 0.862 1.000 0.733 CA 1.232 Z: 16 23.112 1.971 0.828 0.885 1.000 0.533 CA 1.196 15 residues pruned to eliminate duplicates Z: 15 23.502 2.001 0.645 0.889 1.000 0.714 CA 1.374 15 residues pruned to eliminate duplicates Z: 15 23.510 2.023 0.939 0.885 1.000 0.714 CA 1.156 17 residues pruned to eliminate duplicates Z: 16 22.218 1.982 0.726 0.898 0.933 0.533 CA 1.286 15 residues pruned to eliminate duplicates Z: 13 22.842 2.146 0.807 0.932 0.917 0.750 CA 1.295 13 residues pruned to eliminate duplicates Z: 29 37.348 2.136 1.008 0.646 1.000 0.679 CA 1.437 16 residues pruned to eliminate duplicates Z: 14 26.661 2.137 1.035 0.925 0.846 0.462 CA 1.410 14 residues pruned to eliminate duplicates Z: 30 30.948 2.058 0.828 0.663 0.931 0.621 CA 1.411 30 residues pruned to eliminate duplicates Z: 60 51.835 2.144 0.887 0.668 0.983 0.661 CB 1.454 109 residues pruned to eliminate duplicates Z: 58 52.020 2.162 0.910 0.668 0.982 0.596 CA 1.454 58 residues pruned to eliminate duplicates Z: 29 34.013 2.071 0.928 0.633 1.000 0.643 CA 1.421 Z: 15 25.053 2.023 0.928 0.924 0.929 0.714 CA 1.298 15 residues pruned to eliminate duplicates Z: 60 49.923 2.144 0.902 0.669 0.949 0.695 CA 1.436 89 residues pruned to eliminate duplicates Z: 29 29.796 2.085 0.923 0.629 0.929 0.571 CA 1.340 Z: 18 26.998 1.994 0.964 0.768 1.000 0.765 CA 1.319 17 residues pruned to eliminate duplicates Z: 15 30.092 2.129 1.070 0.871 1.000 0.714 CA 1.331 16 residues pruned to eliminate duplicates Z: 6 3.576 1.676 0.686 0.389 0.800 0.800 CA 0.795 6 residues pruned to eliminate duplicates Z: 57 49.765 2.136 0.947 0.687 0.964 0.643 CA 1.396 86 residues pruned to eliminate duplicates Z: 28 29.049 2.065 0.922 0.592 0.963 0.630 CA 1.339 Z: 7 5.136 1.841 0.282 0.315 0.833 0.333 CA 1.308 7 residues pruned to eliminate duplicates Z: 27 35.378 2.164 0.944 0.645 1.000 0.577 CA 1.440 26 residues pruned to eliminate duplicates Z: 6 6.226 1.584 0.975 0.387 1.000 0.600 CA 1.004 6 residues pruned to eliminate duplicates Z: 64 49.386 2.121 0.902 0.633 0.952 0.540 CB 1.429 93 residues pruned to eliminate duplicates Z: 62 48.201 2.084 0.944 0.644 0.951 0.639 CA 1.401 62 residues pruned to eliminate duplicates Z: 62 52.373 2.133 0.917 0.688 0.967 0.639 CA 1.427 79 residues pruned to eliminate duplicates Z: 60 49.960 2.123 0.976 0.673 0.949 0.576 CA 1.393 60 residues pruned to eliminate duplicates Z: 64 49.408 2.095 0.936 0.645 0.952 0.571 CA 1.406 64 residues pruned to eliminate duplicates Z: 62 52.990 2.133 1.009 0.651 0.951 0.639 CA 1.446 62 residues pruned to eliminate duplicates Z: 62 49.080 2.130 0.879 0.699 0.951 0.508 CB 1.377 62 residues pruned to eliminate duplicates Z: 63 51.811 2.130 0.948 0.654 0.952 0.532 CB 1.444 63 residues pruned to eliminate duplicates Z: 44 42.014 2.147 0.936 0.613 0.977 0.512 CB 1.419 44 residues pruned to eliminate duplicates Z: 62 51.568 2.129 0.979 0.637 0.951 0.656 CA 1.450 62 residues pruned to eliminate duplicates Z: 64 48.224 2.112 0.930 0.638 0.921 0.587 CA 1.423 64 residues pruned to eliminate duplicates Z: 62 50.839 2.145 0.950 0.672 0.918 0.689 CA 1.446 62 residues pruned to eliminate duplicates Z: 60 53.067 2.164 0.924 0.668 0.949 0.610 CA 1.496 60 residues pruned to eliminate duplicates Z: 39 44.038 2.165 1.015 0.701 0.921 0.553 CA 1.480 39 residues pruned to eliminate duplicates Z: 61 54.909 2.148 1.033 0.676 0.950 0.667 CB 1.453 61 residues pruned to eliminate duplicates Z: 52 38.496 2.070 0.879 0.563 0.902 0.549 CB 1.446 52 residues pruned to eliminate duplicates Z: 64 48.934 2.108 0.916 0.642 0.952 0.587 CB 1.404 64 residues pruned to eliminate duplicates Z: 60 48.529 2.162 0.890 0.650 0.915 0.593 CA 1.469 60 residues pruned to eliminate duplicates Z: 64 47.161 2.104 0.824 0.646 0.937 0.571 CA 1.442 64 residues pruned to eliminate duplicates Z: 61 51.716 2.143 0.930 0.683 0.950 0.667 CA 1.436 61 residues pruned to eliminate duplicates Z: 60 51.895 2.166 0.886 0.686 0.949 0.593 CA 1.469 60 residues pruned to eliminate duplicates Z: 60 52.150 2.154 0.870 0.683 0.983 0.678 CA 1.449 60 residues pruned to eliminate duplicates Z: 60 54.405 2.151 0.958 0.684 0.983 0.610 CA 1.445 60 residues pruned to eliminate duplicates Z: 36 33.121 2.106 0.746 0.628 0.943 0.457 CA 1.431 36 residues pruned to eliminate duplicates Z: 61 54.296 2.156 0.954 0.643 1.000 0.617 CA 1.456 61 residues pruned to eliminate duplicates Z: 17 18.600 1.990 1.008 0.365 0.938 0.500 CB 1.435 17 residues pruned to eliminate duplicates Z: 59 48.833 2.133 0.896 0.670 0.948 0.569 CA 1.429 59 residues pruned to eliminate duplicates Z: 61 49.096 2.146 0.858 0.655 0.950 0.583 CB 1.449 61 residues pruned to eliminate duplicates Z: 63 52.588 2.138 0.881 0.674 0.984 0.645 CA 1.438 63 residues pruned to eliminate duplicates Z: 62 46.795 2.121 0.869 0.607 0.934 0.574 CB 1.461 62 residues pruned to eliminate duplicates Z: 43 40.638 2.105 0.938 0.603 0.952 0.619 CA 1.463 42 residues pruned to eliminate duplicates Z: 6 4.392 1.599 0.562 0.402 0.800 0.600 CA 1.090 Z: 6 5.069 1.546 0.928 0.405 0.800 0.600 CA 1.050 Z: 8 8.678 1.764 0.533 0.615 0.857 0.857 CA 1.269 9 residues pruned to eliminate duplicates Z: 8 9.519 1.820 0.548 0.566 1.000 0.714 CA 1.197 7 residues pruned to eliminate duplicates Z: 7 8.318 1.672 0.823 0.816 1.000 1.000 CA 0.847 7 residues pruned to eliminate duplicates Z: 6 10.377 1.825 0.799 0.808 1.000 0.800 CA 1.080 6 residues pruned to eliminate duplicates Z: 7 11.342 1.693 0.992 0.756 1.000 0.500 CA 1.093 6 residues pruned to eliminate duplicates Z: 15 15.511 1.803 0.748 0.870 0.929 0.714 CA 1.034 15 residues pruned to eliminate duplicates Z: 76 49.976 2.066 0.921 0.628 0.947 0.667 CA 1.361 76 residues pruned to eliminate duplicates Z: 14 20.366 1.936 1.045 0.714 0.923 0.308 CA 1.274 14 residues pruned to eliminate duplicates Z: 20 17.329 1.935 0.847 0.531 0.947 0.368 CB 1.139 20 residues pruned to eliminate duplicates Z: 12 16.927 2.046 0.930 0.823 0.818 0.364 CA 1.194 12 residues pruned to eliminate duplicates Z: 59 45.902 2.107 0.850 0.632 0.948 0.690 CB 1.440 59 residues pruned to eliminate duplicates Z: 60 48.443 2.128 0.914 0.627 0.966 0.661 CB 1.422 60 residues pruned to eliminate duplicates Z: 61 48.104 2.123 0.887 0.620 0.950 0.667 CB 1.457 61 residues pruned to eliminate duplicates Z: 25 19.628 1.965 0.493 0.492 1.000 0.375 CA 1.376 25 residues pruned to eliminate duplicates Z: 23 17.507 1.993 0.575 0.565 0.909 0.545 CB 1.229 23 residues pruned to eliminate duplicates Z: 19 14.961 1.976 0.537 0.561 0.889 0.333 CB 1.231 19 residues pruned to eliminate duplicates Z: 62 47.377 2.104 0.839 0.628 0.967 0.574 CA 1.437 62 residues pruned to eliminate duplicates Z: 22 17.227 2.049 0.567 0.536 0.905 0.286 CB 1.250 22 residues pruned to eliminate duplicates Z: 22 18.397 2.047 0.544 0.579 0.952 0.381 CB 1.235 22 residues pruned to eliminate duplicates Z: 61 49.272 2.123 0.921 0.650 0.950 0.750 CB 1.428 61 residues pruned to eliminate duplicates Z: 76 46.532 2.057 0.798 0.584 0.947 0.560 CA 1.416 76 residues pruned to eliminate duplicates Z: 49 38.688 2.124 0.703 0.590 0.979 0.646 CB 1.446 49 residues pruned to eliminate duplicates Z: 61 46.164 2.111 0.820 0.636 0.950 0.600 CA 1.437 61 residues pruned to eliminate duplicates Z: 62 43.972 2.106 0.845 0.620 0.934 0.705 CB 1.385 62 residues pruned to eliminate duplicates Z: 63 44.815 2.100 0.807 0.592 0.968 0.613 CA 1.419 63 residues pruned to eliminate duplicates Z: 105 51.868 2.027 0.777 0.608 0.913 0.625 CB 1.395 117 residues pruned to eliminate duplicates Z: 7 6.397 1.668 0.614 0.420 0.833 0.667 CB 1.266 7 residues pruned to eliminate duplicates Z: 62 48.110 2.113 0.913 0.637 0.918 0.672 CA 1.460 62 residues pruned to eliminate duplicates Z: 6 4.969 1.387 1.135 0.394 0.800 0.400 O 1.049 6 residues pruned to eliminate duplicates Z: 63 45.109 2.106 0.851 0.621 0.919 0.629 CB 1.426 63 residues pruned to eliminate duplicates Z: 58 49.430 2.129 0.932 0.675 0.947 0.614 CB 1.430 58 residues pruned to eliminate duplicates Z: 60 48.054 2.129 0.932 0.668 0.932 0.746 CA 1.397 60 residues pruned to eliminate duplicates Z: 40 41.464 2.128 0.839 0.672 0.974 0.769 CA 1.486 40 residues pruned to eliminate duplicates Z: 76 48.765 2.063 0.847 0.638 0.947 0.653 CA 1.372 76 residues pruned to eliminate duplicates Z: 62 46.941 2.096 0.924 0.600 0.918 0.656 CB 1.476 62 residues pruned to eliminate duplicates Z: 58 43.593 2.101 0.839 0.657 0.912 0.719 CA 1.416 58 residues pruned to eliminate duplicates Z: 76 49.242 2.078 0.896 0.611 0.933 0.707 CB 1.392 76 residues pruned to eliminate duplicates Z: 62 45.044 2.117 0.785 0.659 0.951 0.639 CB 1.385 62 residues pruned to eliminate duplicates Z: 58 50.525 2.151 0.889 0.670 0.965 0.649 CA 1.458 58 residues pruned to eliminate duplicates Z: 60 50.543 2.142 0.917 0.642 0.966 0.593 CB 1.452 60 residues pruned to eliminate duplicates Z: 40 42.258 2.130 0.922 0.660 0.974 0.718 CA 1.462 40 residues pruned to eliminate duplicates Z: 49 43.702 2.137 0.914 0.615 0.958 0.708 CB 1.443 49 residues pruned to eliminate duplicates Z: 35 38.423 2.139 0.859 0.679 0.971 0.765 CA 1.448 35 residues pruned to eliminate duplicates Z: 63 41.148 2.005 0.883 0.590 0.887 0.581 CA 1.432 63 residues pruned to eliminate duplicates Z: 61 44.035 2.086 0.963 0.586 0.933 0.600 CB 1.370 61 residues pruned to eliminate duplicates Z: 62 46.279 2.082 0.985 0.582 0.918 0.689 CA 1.444 62 residues pruned to eliminate duplicates Z: 43 33.084 1.929 0.912 0.629 0.929 0.667 CA 1.320 43 residues pruned to eliminate duplicates Z: 58 47.804 2.126 0.959 0.641 0.930 0.579 CA 1.432 58 residues pruned to eliminate duplicates Z: 62 47.606 2.115 0.889 0.663 0.918 0.672 CB 1.428 62 residues pruned to eliminate duplicates Z: 62 42.441 2.069 0.920 0.604 0.869 0.525 CB 1.426 62 residues pruned to eliminate duplicates Z: 57 45.271 2.117 0.870 0.674 0.929 0.661 CA 1.402 57 residues pruned to eliminate duplicates Z: 76 50.705 2.073 0.906 0.621 0.933 0.600 CA 1.417 76 residues pruned to eliminate duplicates Z: 62 47.194 2.130 0.848 0.666 0.934 0.770 CA 1.408 62 residues pruned to eliminate duplicates Z: 59 47.643 2.136 0.869 0.651 0.931 0.621 CB 1.462 59 residues pruned to eliminate duplicates Z: 75 47.875 2.074 0.775 0.610 0.932 0.473 CB 1.460 75 residues pruned to eliminate duplicates Z: 62 46.323 2.118 0.853 0.621 0.951 0.574 CB 1.417 62 residues pruned to eliminate duplicates Z: 59 42.674 2.080 0.832 0.647 0.914 0.569 CA 1.404 59 residues pruned to eliminate duplicates Z: 62 49.521 2.117 0.985 0.654 0.918 0.705 CB 1.424 62 residues pruned to eliminate duplicates Z: 63 45.134 2.089 0.815 0.605 0.935 0.726 CA 1.463 63 residues pruned to eliminate duplicates Z: 48 38.639 2.058 0.877 0.619 0.915 0.638 CA 1.426 48 residues pruned to eliminate duplicates Z: 64 44.169 2.051 0.848 0.552 0.952 0.619 CA 1.465 64 residues pruned to eliminate duplicates Z: 50 40.969 2.115 0.896 0.611 0.939 0.653 CB 1.400 50 residues pruned to eliminate duplicates Z: 79 48.457 2.016 0.855 0.578 0.949 0.615 CA 1.434 79 residues pruned to eliminate duplicates Z: 75 50.193 2.081 0.827 0.601 0.959 0.541 CB 1.453 75 residues pruned to eliminate duplicates Z: 77 47.520 2.063 0.812 0.626 0.921 0.632 CA 1.405 77 residues pruned to eliminate duplicates Z: 23 18.483 1.868 0.859 0.468 0.864 0.500 CA 1.357 23 residues pruned to eliminate duplicates Z: 24 18.175 1.900 0.937 0.518 0.826 0.522 CA 1.224 24 residues pruned to eliminate duplicates Z: 48 35.718 2.038 0.855 0.586 0.894 0.553 CA 1.420 48 residues pruned to eliminate duplicates Z: 14 17.283 1.915 0.852 0.553 0.923 0.308 CA 1.391 14 residues pruned to eliminate duplicates Z: 74 56.530 2.080 1.021 0.660 0.945 0.712 CB 1.435 74 residues pruned to eliminate duplicates Z: 49 43.751 2.057 0.899 0.678 0.958 0.646 CA 1.432 49 residues pruned to eliminate duplicates Z: 63 42.740 2.059 0.805 0.579 0.919 0.548 CA 1.472 63 residues pruned to eliminate duplicates Z: 13 15.681 1.933 0.766 0.567 1.000 0.583 CA 1.243 13 residues pruned to eliminate duplicates Z: 77 44.066 2.031 0.742 0.600 0.934 0.592 CA 1.391 77 residues pruned to eliminate duplicates Z: 13 18.744 1.970 0.913 0.579 1.000 0.417 CA 1.331 13 residues pruned to eliminate duplicates Z: 13 11.847 1.937 0.729 0.480 0.833 0.417 CA 1.251 13 residues pruned to eliminate duplicates Z: 25 20.804 2.002 0.467 0.599 0.958 0.625 CB 1.373 25 residues pruned to eliminate duplicates Z: 21 23.041 2.076 0.636 0.654 0.950 0.650 CB 1.384 21 residues pruned to eliminate duplicates Z: 60 42.794 2.045 0.697 0.673 0.966 0.712 CB 1.418 60 residues pruned to eliminate duplicates Z: 16 19.391 1.989 0.566 0.735 1.000 0.733 CA 1.301 16 residues pruned to eliminate duplicates Z: 14 22.376 1.870 0.799 0.910 1.000 0.846 CA 1.308 14 residues pruned to eliminate duplicates Z: 25 21.730 1.954 0.702 0.634 0.917 0.500 CB 1.283 25 residues pruned to eliminate duplicates Z: 59 44.349 2.009 0.718 0.710 0.966 0.707 CB 1.444 59 residues pruned to eliminate duplicates Z: 59 38.635 2.005 0.641 0.654 0.948 0.690 CB 1.409 59 residues pruned to eliminate duplicates Z: 24 22.657 1.971 0.673 0.667 0.957 0.652 CB 1.283 24 residues pruned to eliminate duplicates Z: 29 22.087 1.945 0.660 0.583 0.893 0.607 CB 1.337 29 residues pruned to eliminate duplicates Z: 25 19.855 1.959 0.608 0.572 0.917 0.458 CB 1.310 25 residues pruned to eliminate duplicates Z: 28 20.670 1.984 0.787 0.613 0.815 0.556 CB 1.237 28 residues pruned to eliminate duplicates Z: 23 23.982 1.976 0.710 0.618 0.955 0.545 CB 1.417 23 residues pruned to eliminate duplicates Z: 59 41.387 2.026 0.670 0.664 0.966 0.776 CB 1.430 59 residues pruned to eliminate duplicates Z: 25 25.583 1.966 0.809 0.600 1.000 0.542 CB 1.335 25 residues pruned to eliminate duplicates Z: 58 36.003 2.032 0.645 0.643 0.877 0.596 CB 1.422 58 residues pruned to eliminate duplicates Z: 59 45.737 2.029 0.783 0.690 0.983 0.690 CB 1.420 61 residues pruned to eliminate duplicates Z: 6 4.945 1.812 0.378 0.514 1.000 0.600 CB 0.873 6 residues pruned to eliminate duplicates Z: 60 41.607 2.054 0.692 0.669 0.966 0.644 CB 1.380 60 residues pruned to eliminate duplicates Z: 6 7.385 1.964 0.926 0.270 0.800 0.600 CA 1.418 6 residues pruned to eliminate duplicates Z: 62 40.713 2.020 0.668 0.669 0.951 0.672 CB 1.392 62 residues pruned to eliminate duplicates Z: 59 35.422 1.970 0.724 0.654 0.897 0.517 CB 1.324 59 residues pruned to eliminate duplicates Z: 39 33.613 2.022 0.745 0.687 0.947 0.526 CB 1.374 39 residues pruned to eliminate duplicates Z: 21 23.060 1.982 0.502 0.837 1.000 0.700 CA 1.295 21 residues pruned to eliminate duplicates Z: 58 41.006 2.044 0.651 0.666 1.000 0.702 CB 1.380 59 residues pruned to eliminate duplicates Z: 17 21.951 2.058 0.605 0.929 0.938 0.688 CA 1.240 17 residues pruned to eliminate duplicates Z: 57 42.253 2.035 0.738 0.688 0.964 0.607 CB 1.395 57 residues pruned to eliminate duplicates Z: 19 22.866 1.960 0.659 0.911 0.944 0.722 CA 1.244 19 residues pruned to eliminate duplicates Z: 62 38.532 2.015 0.727 0.644 0.918 0.689 CB 1.350 62 residues pruned to eliminate duplicates Z: 60 46.328 2.059 0.782 0.682 0.983 0.661 CB 1.414 58 residues pruned to eliminate duplicates Z: 21 22.656 1.860 0.579 0.855 0.950 0.650 CA 1.340 21 residues pruned to eliminate duplicates Z: 58 41.891 2.016 0.758 0.675 0.982 0.684 CB 1.356 58 residues pruned to eliminate duplicates Z: 58 43.066 2.040 0.687 0.685 1.000 0.632 CB 1.400 58 residues pruned to eliminate duplicates Z: 18 28.757 1.991 0.760 0.923 1.000 0.706 CA 1.399 18 residues pruned to eliminate duplicates Z: 63 39.899 1.983 0.770 0.634 0.935 0.581 CB 1.361 63 residues pruned to eliminate duplicates Z: 34 31.872 1.983 0.760 0.711 0.970 0.636 CB 1.353 34 residues pruned to eliminate duplicates Z: 64 47.453 2.028 0.819 0.668 0.968 0.651 CB 1.433 124 residues pruned to eliminate duplicates Z: 61 42.526 2.035 0.745 0.650 0.967 0.617 CB 1.391 Z: 20 19.965 1.877 0.607 0.885 0.947 0.684 CA 1.157 20 residues pruned to eliminate duplicates Z: 62 40.682 2.017 0.806 0.629 0.918 0.525 CB 1.379 61 residues pruned to eliminate duplicates Z: 19 21.586 1.979 0.659 0.889 0.889 0.556 CA 1.255 19 residues pruned to eliminate duplicates Z: 60 45.236 2.014 0.792 0.706 0.983 0.610 CB 1.377 62 residues pruned to eliminate duplicates Z: 8 3.094 1.348 0.328 0.388 1.000 0.571 CB 0.736 8 residues pruned to eliminate duplicates Z: 59 42.001 2.024 0.818 0.661 0.914 0.672 CB 1.413 59 residues pruned to eliminate duplicates Z: 32 33.316 1.997 0.751 0.721 1.000 0.645 CB 1.401 33 residues pruned to eliminate duplicates Z: 40 39.914 2.037 0.921 0.671 0.949 0.744 CB 1.470 39 residues pruned to eliminate duplicates Z: 6 3.308 1.466 0.577 0.298 1.000 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 76 42.855 2.002 0.734 0.627 0.920 0.600 CB 1.375 136 residues pruned to eliminate duplicates Z: 62 40.803 2.011 0.769 0.657 0.951 0.672 CB 1.335 Z: 6 4.564 1.484 0.734 0.379 0.800 0.400 CA 1.128 6 residues pruned to eliminate duplicates Z: 58 41.418 2.026 0.756 0.681 0.912 0.579 CB 1.432 58 residues pruned to eliminate duplicates Z: 9 10.214 1.738 0.402 0.630 1.000 0.500 CB 1.312 9 residues pruned to eliminate duplicates Z: 10 9.408 1.757 0.614 0.609 0.889 0.444 CB 1.122 10 residues pruned to eliminate duplicates Z: 7 4.375 1.760 0.260 0.725 0.667 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 11 10.363 1.778 0.547 0.562 0.900 0.700 CB 1.246 10 residues pruned to eliminate duplicates Z: 7 6.984 1.771 0.523 0.669 0.833 0.333 CB 1.085 7 residues pruned to eliminate duplicates Z: 10 12.048 1.791 0.693 0.645 0.889 0.444 CA 1.302 12 residues pruned to eliminate duplicates Z: 7 3.177 1.696 0.015 0.622 0.667 0.667 CA 1.008 7 residues pruned to eliminate duplicates Z: 9 8.306 1.661 0.462 0.634 1.000 0.625 CA 1.066 8 residues pruned to eliminate duplicates Z: 9 6.542 1.647 0.367 0.591 0.875 0.500 CA 1.077 9 residues pruned to eliminate duplicates Z: 10 9.280 1.600 0.636 0.678 0.889 0.778 CA 1.128 10 residues pruned to eliminate duplicates Z: 9 6.733 1.548 0.637 0.798 1.000 0.750 CA 0.724 9 residues pruned to eliminate duplicates Z: 7 8.312 1.642 0.627 0.775 1.000 0.667 CA 0.996 7 residues pruned to eliminate duplicates Z: 9 11.295 1.671 0.579 0.737 1.000 0.625 CA 1.224 9 residues pruned to eliminate duplicates Z: 10 9.453 1.663 0.711 0.636 0.889 0.889 CA 1.097 10 residues pruned to eliminate duplicates Z: 7 4.351 1.426 0.486 0.345 1.000 0.667 CA 0.992 7 residues pruned to eliminate duplicates Z: 6 5.381 1.722 0.807 0.332 0.800 0.600 CA 1.162 Z: 39 25.539 1.970 0.643 0.571 0.921 0.605 CB 1.297 39 residues pruned to eliminate duplicates Z: 11 16.258 1.975 0.809 0.607 1.000 0.500 CA 1.300 18 residues pruned to eliminate duplicates 6 1.915 1.416 0.599 0.154 0.800 0.200 CA 0.723 ? Z: 6 3.077 1.258 0.681 0.234 1.000 0.400 N 0.887 Z: 6 3.134 1.466 0.419 0.265 1.000 0.000 CA 0.880 Z: 40 24.050 1.941 0.735 0.556 0.872 0.436 CB 1.242 40 residues pruned to eliminate duplicates Z: 77 49.077 2.035 0.834 0.623 0.961 0.645 CA 1.399 83 residues pruned to eliminate duplicates Z: 79 48.194 2.006 0.801 0.616 0.962 0.692 CB 1.408 79 residues pruned to eliminate duplicates Z: 78 45.957 2.027 0.817 0.599 0.935 0.662 CB 1.383 78 residues pruned to eliminate duplicates Z: 43 27.010 1.949 0.710 0.580 0.929 0.595 CB 1.248 43 residues pruned to eliminate duplicates Z: 80 50.921 2.037 0.858 0.629 0.949 0.658 CB 1.412 80 residues pruned to eliminate duplicates Z: 79 47.679 2.023 0.825 0.612 0.949 0.679 CA 1.386 79 residues pruned to eliminate duplicates Z: 77 51.027 2.052 0.823 0.644 0.974 0.737 CA 1.405 77 residues pruned to eliminate duplicates Z: 78 51.502 2.049 0.912 0.627 0.935 0.649 CB 1.422 78 residues pruned to eliminate duplicates Z: 42 25.790 1.909 0.690 0.553 0.976 0.634 CB 1.215 42 residues pruned to eliminate duplicates Z: 78 50.861 2.038 0.797 0.632 0.974 0.649 CB 1.435 78 residues pruned to eliminate duplicates Z: 42 35.533 2.044 0.997 0.593 0.951 0.610 CB 1.308 42 residues pruned to eliminate duplicates Z: 37 31.624 2.035 0.832 0.615 1.000 0.583 CB 1.268 37 residues pruned to eliminate duplicates Z: 77 46.920 2.031 0.770 0.644 0.947 0.711 CB 1.381 77 residues pruned to eliminate duplicates Z: 74 48.711 2.052 0.780 0.654 0.986 0.685 CB 1.371 74 residues pruned to eliminate duplicates Z: 80 51.780 2.045 0.879 0.629 0.949 0.646 CB 1.414 80 residues pruned to eliminate duplicates Z: 35 26.188 1.981 0.856 0.622 0.971 0.676 CB 1.121 35 residues pruned to eliminate duplicates Z: 43 30.657 1.967 0.882 0.603 0.952 0.619 CB 1.217 43 residues pruned to eliminate duplicates Z: 44 30.201 1.997 0.815 0.590 0.907 0.628 CB 1.285 44 residues pruned to eliminate duplicates Z: 37 25.314 1.940 0.723 0.562 0.972 0.528 CB 1.222 37 residues pruned to eliminate duplicates Z: 42 28.849 1.988 0.740 0.600 0.951 0.610 CB 1.245 42 residues pruned to eliminate duplicates Z: 78 47.334 2.005 0.830 0.627 0.935 0.610 CA 1.395 78 residues pruned to eliminate duplicates Z: 39 26.477 1.994 0.798 0.591 0.895 0.579 CB 1.227 39 residues pruned to eliminate duplicates Z: 52 31.431 1.886 0.847 0.609 0.941 0.549 CB 1.210 52 residues pruned to eliminate duplicates Z: 57 26.033 1.839 0.893 0.518 0.857 0.554 CB 1.146 57 residues pruned to eliminate duplicates Z: 39 30.348 2.011 0.939 0.621 0.895 0.526 CB 1.258 39 residues pruned to eliminate duplicates Z: 74 51.618 2.065 0.879 0.661 0.959 0.685 CB 1.399 74 residues pruned to eliminate duplicates Z: 45 43.949 2.124 0.980 0.627 0.955 0.727 CA 1.465 45 residues pruned to eliminate duplicates Z: 78 48.593 2.016 0.883 0.619 0.935 0.584 CB 1.394 78 residues pruned to eliminate duplicates Z: 80 53.381 2.025 0.962 0.641 0.949 0.734 CB 1.396 80 residues pruned to eliminate duplicates Z: 77 49.781 2.023 0.819 0.634 0.974 0.618 CB 1.406 77 residues pruned to eliminate duplicates Z: 72 50.430 2.059 0.827 0.644 0.972 0.676 CA 1.431 72 residues pruned to eliminate duplicates Z: 75 43.841 2.009 0.773 0.585 0.932 0.635 CB 1.415 75 residues pruned to eliminate duplicates Z: 77 52.033 2.049 0.833 0.657 0.987 0.658 CB 1.392 77 residues pruned to eliminate duplicates Z: 77 51.611 2.050 0.822 0.633 0.987 0.658 CB 1.418 77 residues pruned to eliminate duplicates Z: 66 48.180 2.041 0.894 0.674 0.954 0.738 CA 1.380 66 residues pruned to eliminate duplicates Z: 77 50.162 2.039 0.849 0.613 0.961 0.618 CB 1.428 77 residues pruned to eliminate duplicates Z: 78 47.863 2.043 0.764 0.620 0.948 0.636 CA 1.425 78 residues pruned to eliminate duplicates Z: 75 49.654 2.066 0.789 0.660 0.946 0.730 CB 1.422 75 residues pruned to eliminate duplicates Z: 34 35.383 2.081 0.799 0.732 1.000 0.727 CA 1.335 34 residues pruned to eliminate duplicates Z: 79 49.258 2.000 0.807 0.629 0.987 0.654 CA 1.384 79 residues pruned to eliminate duplicates Z: 38 35.298 1.996 0.873 0.635 0.973 0.757 CA 1.406 38 residues pruned to eliminate duplicates Z: 49 39.926 2.049 0.924 0.596 0.958 0.708 CA 1.392 49 residues pruned to eliminate duplicates Z: 78 51.398 2.023 0.910 0.634 0.948 0.597 CB 1.410 78 residues pruned to eliminate duplicates Z: 73 52.158 2.068 0.913 0.648 0.944 0.639 CB 1.433 73 residues pruned to eliminate duplicates Z: 77 49.719 2.022 0.855 0.639 0.961 0.671 CB 1.390 77 residues pruned to eliminate duplicates Z: 76 49.731 2.058 0.888 0.637 0.920 0.627 CB 1.414 76 residues pruned to eliminate duplicates Z: 80 49.547 2.009 0.833 0.637 0.949 0.633 CB 1.402 80 residues pruned to eliminate duplicates Z: 48 44.832 2.087 1.035 0.628 0.979 0.702 CA 1.395 48 residues pruned to eliminate duplicates Z: 61 48.945 2.108 0.890 0.684 0.967 0.667 CA 1.386 61 residues pruned to eliminate duplicates Z: 77 51.145 2.043 0.907 0.635 0.934 0.645 CB 1.421 77 residues pruned to eliminate duplicates Z: 77 47.898 2.013 0.914 0.631 0.934 0.605 CB 1.350 77 residues pruned to eliminate duplicates Z: 87 50.539 2.014 0.855 0.629 0.930 0.523 CB 1.389 87 residues pruned to eliminate duplicates Z: 81 48.886 2.023 0.834 0.642 0.950 0.525 CB 1.358 81 residues pruned to eliminate duplicates Z: 68 53.073 2.050 1.020 0.681 0.970 0.657 CA 1.366 68 residues pruned to eliminate duplicates Z: 80 49.362 2.022 0.840 0.637 0.924 0.608 CB 1.421 80 residues pruned to eliminate duplicates Z: 34 39.639 2.098 0.976 0.710 1.000 0.727 CA 1.375 34 residues pruned to eliminate duplicates Z: 73 49.702 2.044 0.871 0.670 0.944 0.611 CB 1.386 73 residues pruned to eliminate duplicates Z: 87 48.396 2.000 0.842 0.593 0.930 0.605 CA 1.393 87 residues pruned to eliminate duplicates Z: 81 53.340 2.024 0.941 0.642 0.963 0.588 CB 1.381 81 residues pruned to eliminate duplicates Z: 34 38.864 2.073 0.963 0.736 0.970 0.636 CA 1.386 34 residues pruned to eliminate duplicates Z: 49 46.462 2.083 1.032 0.644 0.938 0.688 CA 1.477 49 residues pruned to eliminate duplicates Z: 64 50.815 2.087 0.885 0.700 0.952 0.698 CA 1.424 64 residues pruned to eliminate duplicates 270 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 10 D: 154 E: 62 F: 8 G: 8 H: 10 CC for partial structure against native data = 38.09 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.366, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.424, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.507, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.522, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.525, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.529, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.531, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.533, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.534, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2401 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 443 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 57 40.589 2.119 0.817 0.632 0.875 0.554 CA 1.422 B: 53 41.745 2.087 0.970 0.576 0.885 0.519 CA 1.480 C: 46 42.909 2.124 0.887 0.656 0.933 0.578 CB 1.480 39 residues pruned to eliminate duplicates D: 34 22.765 1.933 0.574 0.654 0.939 0.606 CB 1.202 34 residues pruned to eliminate duplicates E: 21 29.861 2.043 0.875 0.890 0.950 0.550 CA 1.321 21 residues pruned to eliminate duplicates F: 20 27.489 2.074 0.658 0.877 0.947 0.474 CA 1.406 20 residues pruned to eliminate duplicates G: 58 35.057 1.870 0.897 0.671 0.947 0.561 CB 1.180 58 residues pruned to eliminate duplicates H: 11 15.644 1.987 1.021 0.573 0.900 0.500 CA 1.275 I: 21 32.321 2.016 0.964 0.905 0.950 0.500 CA 1.368 21 residues pruned to eliminate duplicates J: 15 18.771 1.846 0.487 0.936 1.000 0.786 CB 1.272 K: 19 33.669 2.115 0.941 0.931 0.944 0.444 CA 1.430 19 residues pruned to eliminate duplicates L: 19 27.645 2.130 0.712 0.887 0.944 0.667 CA 1.364 19 residues pruned to eliminate duplicates M: 19 30.879 2.110 0.827 0.910 0.944 0.444 CA 1.417 19 residues pruned to eliminate duplicates N: 77 50.977 2.076 0.825 0.626 0.921 0.684 CA 1.488 47 residues pruned to eliminate duplicates O: 7 9.578 1.808 0.403 0.792 1.000 0.667 CA 1.193 P: 20 26.234 1.978 0.698 0.889 0.947 0.684 CA 1.362 Q: 36 26.594 1.923 0.751 0.694 0.943 0.486 CB 1.185 36 residues pruned to eliminate duplicates R: 8 6.035 1.974 0.731 0.311 0.714 0.286 CB 1.153 8 residues pruned to eliminate duplicates S: 14 17.663 1.823 0.772 0.546 1.000 0.462 CA 1.449 T: 20 21.722 2.066 0.533 0.905 0.947 0.842 CA 1.182 20 residues pruned to eliminate duplicates U: 20 23.825 1.947 0.732 0.884 1.000 0.579 CA 1.171 20 residues pruned to eliminate duplicates V: 20 29.094 2.115 0.651 0.913 0.947 0.579 CA 1.429 20 residues pruned to eliminate duplicates W: 15 15.545 1.908 1.067 0.574 0.786 0.643 CA 1.249 20 residues pruned to eliminate duplicates X: 18 29.805 2.042 1.067 0.901 0.941 0.529 CA 1.299 18 residues pruned to eliminate duplicates Y: 20 25.378 2.051 0.610 0.906 1.000 0.842 CA 1.254 20 residues pruned to eliminate duplicates Z: 10 8.810 1.705 0.330 0.648 0.889 0.667 CB 1.269 Z: 13 21.496 2.005 0.471 0.875 1.000 0.583 CB 1.530 14 residues pruned to eliminate duplicates Z: 12 7.882 1.730 0.086 0.659 0.909 0.818 CB 1.200 Z: 60 46.278 2.134 0.855 0.656 0.932 0.644 CA 1.413 57 residues pruned to eliminate duplicates Z: 14 9.538 1.761 0.881 0.452 0.769 0.615 N 1.091 Z: 19 17.421 1.842 0.506 0.888 1.000 0.722 CA 1.066 19 residues pruned to eliminate duplicates Z: 67 39.629 2.055 0.756 0.599 0.879 0.667 CA 1.399 67 residues pruned to eliminate duplicates Z: 63 43.955 2.042 0.759 0.659 0.935 0.629 CB 1.434 34 residues pruned to eliminate duplicates Z: 21 33.537 2.024 0.920 0.923 1.000 0.500 CA 1.357 21 residues pruned to eliminate duplicates Z: 28 25.318 2.066 0.687 0.618 0.889 0.667 CB 1.407 28 residues pruned to eliminate duplicates Z: 30 22.534 1.950 0.757 0.536 0.862 0.586 CB 1.368 30 residues pruned to eliminate duplicates Z: 18 21.936 2.023 0.707 0.901 0.882 0.706 CA 1.247 18 residues pruned to eliminate duplicates Z: 20 23.245 2.075 0.563 0.937 0.947 0.632 CA 1.208 20 residues pruned to eliminate duplicates Z: 60 47.858 2.164 0.805 0.627 0.966 0.627 CA 1.465 59 residues pruned to eliminate duplicates Z: 40 30.994 1.950 0.875 0.664 0.949 0.615 CB 1.230 40 residues pruned to eliminate duplicates Z: 39 30.122 2.030 0.757 0.606 0.895 0.632 CB 1.385 39 residues pruned to eliminate duplicates Z: 19 34.454 2.120 0.985 0.928 0.944 0.611 CA 1.430 19 residues pruned to eliminate duplicates Z: 11 11.175 1.730 0.392 0.599 1.000 0.800 CA 1.336 7 residues pruned to eliminate duplicates Z: 8 5.778 1.557 0.477 0.598 1.000 0.857 CA 0.865 8 residues pruned to eliminate duplicates Z: 44 32.995 1.983 0.876 0.553 0.930 0.442 CB 1.380 57 residues pruned to eliminate duplicates Z: 62 42.209 2.050 0.729 0.632 0.934 0.590 CB 1.441 62 residues pruned to eliminate duplicates Z: 41 29.987 1.971 0.829 0.607 0.900 0.475 CB 1.320 41 residues pruned to eliminate duplicates Z: 12 18.046 2.005 0.987 0.909 0.818 0.273 CA 1.185 12 residues pruned to eliminate duplicates Z: 10 10.305 1.636 0.764 0.851 0.667 0.556 CA 1.321 10 residues pruned to eliminate duplicates Z: 7 12.220 1.788 0.680 0.721 1.000 0.667 CB 1.360 Z: 19 22.491 1.950 0.757 0.879 0.889 0.500 CA 1.262 19 residues pruned to eliminate duplicates Z: 14 10.603 1.872 0.478 0.475 0.769 0.462 CB 1.418 14 residues pruned to eliminate duplicates Z: 7 10.720 1.851 0.481 0.695 1.000 0.667 CB 1.336 Z: 58 44.297 2.079 0.658 0.681 0.965 0.649 CB 1.494 59 residues pruned to eliminate duplicates Z: 19 21.469 2.038 0.419 0.913 1.000 0.833 CA 1.238 19 residues pruned to eliminate duplicates Z: 18 20.984 1.994 0.428 0.902 1.000 0.941 CA 1.275 18 residues pruned to eliminate duplicates Z: 19 31.705 2.134 0.849 0.918 0.944 0.611 CA 1.414 19 residues pruned to eliminate duplicates Z: 17 15.655 1.831 0.684 0.442 0.938 0.375 N 1.438 17 residues pruned to eliminate duplicates Z: 10 9.917 1.918 0.374 0.810 0.889 0.667 CA 1.077 10 residues pruned to eliminate duplicates Z: 11 15.918 1.999 1.012 0.512 0.900 0.500 CA 1.374 11 residues pruned to eliminate duplicates Z: 19 35.590 2.102 1.018 0.929 0.944 0.500 CA 1.466 19 residues pruned to eliminate duplicates Z: 38 41.640 2.126 1.034 0.688 0.919 0.649 CA 1.450 38 residues pruned to eliminate duplicates Z: 22 13.699 1.826 0.400 0.568 0.857 0.667 CB 1.277 12 residues pruned to eliminate duplicates Z: 30 26.653 1.921 0.795 0.660 0.931 0.655 CB 1.330 30 residues pruned to eliminate duplicates Z: 21 25.675 2.047 0.654 0.867 1.000 0.750 CA 1.240 21 residues pruned to eliminate duplicates Z: 11 10.979 1.884 0.268 0.858 1.000 0.800 CA 1.070 11 residues pruned to eliminate duplicates Z: 62 47.581 2.143 0.935 0.664 0.934 0.721 CA 1.351 61 residues pruned to eliminate duplicates Z: 19 22.185 1.982 0.650 0.850 0.889 0.611 CA 1.332 19 residues pruned to eliminate duplicates Z: 55 44.474 2.104 0.847 0.627 0.963 0.685 CB 1.434 55 residues pruned to eliminate duplicates Z: 18 23.253 1.989 0.699 0.889 1.000 0.765 CA 1.201 18 residues pruned to eliminate duplicates Z: 9 7.529 1.556 0.321 0.588 0.875 0.750 O 1.361 9 residues pruned to eliminate duplicates Z: 14 20.900 1.940 0.466 0.926 1.000 0.846 CB 1.429 14 residues pruned to eliminate duplicates Z: 33 29.640 2.042 0.654 0.685 0.938 0.531 CA 1.397 33 residues pruned to eliminate duplicates Z: 62 45.888 2.134 0.829 0.612 0.967 0.639 CA 1.400 62 residues pruned to eliminate duplicates Z: 20 21.957 2.057 0.448 0.937 0.947 0.789 CA 1.242 20 residues pruned to eliminate duplicates Z: 18 18.188 1.918 0.379 0.855 0.941 0.647 CA 1.308 18 residues pruned to eliminate duplicates Z: 7 5.143 1.259 1.078 0.509 0.833 0.500 CB 0.955 Z: 74 48.733 2.119 0.776 0.640 0.918 0.712 CA 1.448 74 residues pruned to eliminate duplicates Z: 20 26.528 2.065 0.756 0.893 0.947 0.789 CA 1.272 20 residues pruned to eliminate duplicates Z: 20 25.001 2.099 0.589 0.884 0.895 0.579 CA 1.389 20 residues pruned to eliminate duplicates Z: 21 25.918 1.914 0.718 0.866 0.950 0.650 CA 1.358 21 residues pruned to eliminate duplicates Z: 12 21.684 2.075 0.757 0.920 0.909 0.636 CA 1.389 12 residues pruned to eliminate duplicates Z: 14 18.642 1.937 0.493 0.911 1.000 0.385 CB 1.267 14 residues pruned to eliminate duplicates Z: 20 21.827 1.857 0.793 0.880 0.947 0.316 CB 1.150 20 residues pruned to eliminate duplicates Z: 77 50.765 2.062 0.809 0.642 0.934 0.671 CA 1.464 77 residues pruned to eliminate duplicates Z: 14 8.596 1.821 0.523 0.311 0.769 0.385 CB 1.379 21 residues pruned to eliminate duplicates Z: 45 46.700 2.136 0.971 0.658 0.977 0.636 CA 1.478 45 residues pruned to eliminate duplicates Z: 15 15.053 2.020 0.750 0.452 0.857 0.643 CB 1.396 15 residues pruned to eliminate duplicates Z: 8 10.677 1.802 0.444 0.861 0.857 0.429 N 1.329 8 residues pruned to eliminate duplicates Z: 21 23.461 1.985 0.781 0.764 0.900 0.300 CA 1.305 21 residues pruned to eliminate duplicates Z: 20 25.526 2.133 0.505 0.922 1.000 0.842 CA 1.283 20 residues pruned to eliminate duplicates Z: 42 33.664 1.982 0.825 0.587 0.927 0.415 CA 1.443 42 residues pruned to eliminate duplicates Z: 7 9.770 1.855 0.578 0.774 1.000 0.833 CA 1.070 7 residues pruned to eliminate duplicates Z: 8 4.672 1.609 0.276 0.569 0.857 0.429 CA 0.939 8 residues pruned to eliminate duplicates Z: 41 41.056 2.090 1.005 0.674 0.900 0.600 CA 1.466 41 residues pruned to eliminate duplicates Z: 11 15.592 1.920 0.775 0.551 1.000 0.500 CA 1.376 11 residues pruned to eliminate duplicates Z: 7 3.772 1.622 0.596 0.529 0.833 0.667 CB 0.693 7 residues pruned to eliminate duplicates Z: 21 18.809 1.859 0.512 0.917 1.000 0.750 CA 1.056 21 residues pruned to eliminate duplicates Z: 25 15.591 1.810 0.786 0.429 0.792 0.500 CB 1.338 25 residues pruned to eliminate duplicates Z: 19 25.209 1.974 0.730 0.901 1.000 0.444 CB 1.242 19 residues pruned to eliminate duplicates Z: 62 41.083 2.064 0.643 0.645 0.951 0.623 CB 1.425 62 residues pruned to eliminate duplicates Z: 37 26.756 1.858 0.848 0.671 0.917 0.389 CA 1.210 37 residues pruned to eliminate duplicates Z: 20 24.185 2.060 0.622 0.719 1.000 0.474 CB 1.362 20 residues pruned to eliminate duplicates Z: 13 16.934 2.088 0.789 0.854 0.833 0.667 CA 1.160 13 residues pruned to eliminate duplicates Z: 77 50.640 2.055 0.792 0.632 0.947 0.632 CA 1.471 77 residues pruned to eliminate duplicates Z: 71 41.391 2.017 0.758 0.615 0.900 0.514 CB 1.389 71 residues pruned to eliminate duplicates Z: 23 15.719 1.766 0.663 0.635 0.955 0.364 CB 1.053 Z: 21 28.731 2.045 0.914 0.872 0.900 0.550 CA 1.330 21 residues pruned to eliminate duplicates Z: 12 10.921 1.839 0.836 0.442 0.818 0.364 CA 1.266 12 residues pruned to eliminate duplicates Z: 26 29.184 2.028 0.759 0.708 1.000 0.560 CA 1.354 26 residues pruned to eliminate duplicates Z: 21 26.164 1.928 0.782 0.893 0.900 0.650 CA 1.358 21 residues pruned to eliminate duplicates Z: 19 26.059 1.977 0.811 0.890 0.944 0.556 CA 1.307 19 residues pruned to eliminate duplicates Z: 61 45.434 2.069 0.774 0.642 0.950 0.600 CB 1.473 61 residues pruned to eliminate duplicates Z: 44 22.935 1.927 0.636 0.539 0.791 0.535 CB 1.350 44 residues pruned to eliminate duplicates Z: 76 52.916 2.061 0.929 0.654 0.907 0.613 CA 1.468 76 residues pruned to eliminate duplicates Z: 65 50.258 2.086 0.988 0.670 0.891 0.562 CA 1.454 65 residues pruned to eliminate duplicates Z: 60 41.768 2.047 0.766 0.647 0.898 0.644 CB 1.460 60 residues pruned to eliminate duplicates Z: 20 23.154 2.080 0.432 0.905 1.000 0.789 CA 1.269 20 residues pruned to eliminate duplicates Z: 12 14.054 1.938 0.624 0.837 0.818 0.818 CA 1.231 12 residues pruned to eliminate duplicates Z: 20 21.444 1.930 0.842 0.828 0.842 0.526 CA 1.237 20 residues pruned to eliminate duplicates Z: 11 16.251 1.982 0.792 0.691 0.900 0.700 CB 1.350 22 residues pruned to eliminate duplicates Z: 8 13.715 1.792 0.742 0.793 1.000 0.857 CA 1.284 7 residues pruned to eliminate duplicates Z: 6 2.308 1.383 0.626 0.354 0.600 0.400 CB 0.896 6 residues pruned to eliminate duplicates Z: 21 25.112 1.909 0.772 0.898 0.950 0.600 CA 1.250 21 residues pruned to eliminate duplicates Z: 13 22.920 2.006 0.654 0.922 1.000 0.583 CB 1.402 13 residues pruned to eliminate duplicates Z: 9 13.884 2.045 0.818 0.884 0.750 0.500 CA 1.272 9 residues pruned to eliminate duplicates Z: 44 22.431 1.822 0.740 0.567 0.837 0.628 CB 1.207 44 residues pruned to eliminate duplicates Z: 13 17.372 2.080 0.647 0.927 0.917 0.833 CA 1.119 13 residues pruned to eliminate duplicates Z: 14 14.117 1.976 0.448 0.848 0.923 0.769 CA 1.099 14 residues pruned to eliminate duplicates Z: 15 15.285 1.886 0.440 0.893 1.000 0.857 CA 1.079 15 residues pruned to eliminate duplicates Z: 12 13.978 1.910 0.839 0.493 1.000 0.545 CA 1.209 11 residues pruned to eliminate duplicates Z: 12 14.799 1.775 0.732 0.932 1.000 0.818 CA 1.014 13 residues pruned to eliminate duplicates Z: 8 3.879 1.624 0.045 0.422 0.857 0.857 CB 1.093 Z: 12 17.654 2.097 0.610 0.916 0.909 0.727 CA 1.225 12 residues pruned to eliminate duplicates Z: 45 35.735 2.108 0.878 0.586 0.864 0.591 CA 1.450 45 residues pruned to eliminate duplicates Z: 6 6.175 1.527 1.356 0.697 0.800 0.800 N 0.801 Z: 20 22.359 1.822 0.849 0.923 1.000 0.526 CB 1.070 Z: 61 46.708 2.078 0.720 0.672 1.000 0.633 CB 1.440 62 residues pruned to eliminate duplicates Z: 14 23.167 1.881 0.728 0.946 1.000 0.846 CB 1.367 13 residues pruned to eliminate duplicates Z: 13 17.021 1.755 0.729 0.928 1.000 0.667 CA 1.134 13 residues pruned to eliminate duplicates Z: 9 6.637 1.611 0.345 0.765 0.875 0.750 CA 0.978 Z: 18 26.545 1.992 0.748 0.889 1.000 0.647 CA 1.331 18 residues pruned to eliminate duplicates Z: 22 21.866 1.881 0.564 0.869 0.952 0.714 CA 1.244 22 residues pruned to eliminate duplicates Z: 18 19.092 1.890 0.466 0.871 1.000 0.824 CA 1.218 18 residues pruned to eliminate duplicates Z: 35 26.034 1.958 0.706 0.615 0.882 0.559 CA 1.359 35 residues pruned to eliminate duplicates Z: 14 13.362 1.961 0.399 0.851 0.923 0.692 CA 1.084 14 residues pruned to eliminate duplicates Z: 7 10.495 1.826 0.596 0.676 1.000 0.833 CB 1.250 Z: 11 16.653 2.006 1.030 0.615 0.800 0.800 CA 1.450 11 residues pruned to eliminate duplicates Z: 10 15.853 1.836 0.788 0.758 1.000 0.667 CA 1.280 11 residues pruned to eliminate duplicates Z: 6 4.476 1.707 0.235 0.510 0.800 0.600 CB 1.175 Z: 59 44.825 2.127 0.785 0.656 0.966 0.741 CA 1.388 59 residues pruned to eliminate duplicates Z: 9 8.972 1.841 0.975 0.397 1.000 0.250 CA 0.972 9 residues pruned to eliminate duplicates Z: 10 11.279 1.921 0.489 0.548 0.889 0.556 CB 1.410 Z: 56 40.979 2.025 0.747 0.675 0.964 0.582 CB 1.379 56 residues pruned to eliminate duplicates Z: 10 9.607 1.913 0.385 0.781 0.778 0.778 CA 1.213 10 residues pruned to eliminate duplicates Z: 11 14.942 2.024 0.657 0.659 0.900 0.800 CB 1.351 11 residues pruned to eliminate duplicates Z: 21 24.219 1.852 0.797 0.878 0.950 0.600 CB 1.243 21 residues pruned to eliminate duplicates Z: 13 12.865 1.749 0.498 0.935 1.000 1.000 CA 0.987 13 residues pruned to eliminate duplicates Z: 18 24.133 2.049 0.566 0.915 0.941 0.647 CA 1.369 18 residues pruned to eliminate duplicates Z: 38 27.200 1.956 0.818 0.599 0.892 0.541 CB 1.282 38 residues pruned to eliminate duplicates Z: 9 9.563 1.749 0.155 0.673 1.000 0.875 CA 1.428 9 residues pruned to eliminate duplicates Z: 24 12.700 1.630 1.017 0.423 0.783 0.565 CA 1.115 24 residues pruned to eliminate duplicates Z: 19 21.011 1.863 0.834 0.930 0.944 0.556 CB 1.073 19 residues pruned to eliminate duplicates Z: 13 17.943 2.052 0.885 0.871 0.833 0.500 CA 1.172 13 residues pruned to eliminate duplicates Z: 12 19.961 2.155 0.583 0.900 1.000 0.636 CA 1.260 12 residues pruned to eliminate duplicates Z: 20 25.022 2.054 0.804 0.935 0.947 0.789 CA 1.140 20 residues pruned to eliminate duplicates Z: 36 30.562 2.021 0.652 0.669 0.943 0.629 CA 1.404 36 residues pruned to eliminate duplicates Z: 13 12.886 1.912 0.830 0.437 0.833 0.500 CB 1.361 13 residues pruned to eliminate duplicates Z: 70 43.612 2.042 0.791 0.646 0.913 0.725 CA 1.372 70 residues pruned to eliminate duplicates Z: 12 16.993 2.094 0.544 0.868 0.909 0.636 CA 1.275 12 residues pruned to eliminate duplicates Z: 12 10.894 1.738 0.510 0.649 0.818 0.818 N 1.331 Z: 18 30.386 2.119 0.925 0.924 0.824 0.353 CA 1.541 18 residues pruned to eliminate duplicates Z: 16 8.679 1.776 0.473 0.444 0.867 0.667 CB 1.047 10 residues pruned to eliminate duplicates Z: 15 23.591 2.007 0.811 0.884 0.929 0.500 CA 1.349 15 residues pruned to eliminate duplicates Z: 13 5.368 1.566 0.302 0.582 0.917 0.750 CB 0.766 Z: 11 10.836 1.737 0.639 0.651 0.800 0.700 CB 1.307 12 residues pruned to eliminate duplicates Z: 24 18.174 2.003 0.404 0.675 0.870 0.696 CB 1.319 24 residues pruned to eliminate duplicates Z: 20 22.903 2.095 0.495 0.899 0.947 0.789 CA 1.266 20 residues pruned to eliminate duplicates Z: 6 7.583 1.707 0.395 0.518 1.000 1.000 CA 1.399 6 residues pruned to eliminate duplicates Z: 11 14.593 1.970 0.922 0.624 0.900 0.600 CA 1.204 11 residues pruned to eliminate duplicates Z: 17 28.722 2.190 0.735 0.915 0.938 0.688 CA 1.425 17 residues pruned to eliminate duplicates Z: 45 41.278 2.083 0.794 0.684 0.977 0.773 CA 1.440 45 residues pruned to eliminate duplicates Z: 11 2.717 1.672 0.254 0.388 0.900 0.300 CB 0.513 Z: 70 49.337 2.020 0.845 0.673 0.942 0.652 CB 1.442 70 residues pruned to eliminate duplicates Z: 37 34.056 2.027 0.692 0.720 0.972 0.778 CA 1.395 37 residues pruned to eliminate duplicates Z: 14 16.551 1.779 0.683 0.921 1.000 0.692 CA 1.079 13 residues pruned to eliminate duplicates Z: 12 7.168 1.817 0.319 0.367 0.909 0.545 CB 1.145 Z: 20 21.180 2.062 0.486 0.934 1.000 0.895 CA 1.105 20 residues pruned to eliminate duplicates Z: 14 19.395 1.904 0.511 0.900 1.000 0.769 CB 1.335 14 residues pruned to eliminate duplicates Z: 7 4.181 1.772 -0.207 0.474 0.833 0.667 C 1.497 Z: 7 6.324 1.693 0.878 0.704 0.833 0.500 CA 0.809 7 residues pruned to eliminate duplicates Z: 9 3.739 1.362 0.248 0.468 0.875 0.500 CB 0.918 Z: 16 27.091 2.016 1.127 0.919 0.867 0.467 CA 1.327 16 residues pruned to eliminate duplicates Z: 11 21.991 2.150 0.938 0.886 1.000 0.500 CA 1.204 11 residues pruned to eliminate duplicates Z: 20 20.416 2.018 0.480 0.922 1.000 0.895 CA 1.103 20 residues pruned to eliminate duplicates Z: 53 25.144 1.802 0.665 0.662 0.923 0.519 CB 1.083 42 residues pruned to eliminate duplicates Z: 12 16.685 1.722 0.837 0.926 1.000 0.455 CA 1.116 12 residues pruned to eliminate duplicates Z: 13 14.341 1.751 0.502 0.932 1.000 1.000 CA 1.099 13 residues pruned to eliminate duplicates Z: 12 17.120 2.026 0.710 0.523 1.000 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 14 18.196 1.974 0.866 0.490 1.000 0.692 CB 1.384 14 residues pruned to eliminate duplicates Z: 55 41.947 2.055 0.872 0.625 0.944 0.611 CB 1.397 55 residues pruned to eliminate duplicates Z: 13 28.214 2.054 0.823 0.935 1.000 0.583 CB 1.516 13 residues pruned to eliminate duplicates Z: 8 3.645 1.529 0.015 0.433 0.857 0.571 CA 1.111 Z: 11 14.279 1.778 0.474 0.734 1.000 0.900 CB 1.396 11 residues pruned to eliminate duplicates Z: 7 7.164 1.436 0.842 0.589 1.000 0.333 CA 1.015 6 residues pruned to eliminate duplicates Z: 20 32.473 2.139 0.940 0.919 0.947 0.737 CA 1.336 20 residues pruned to eliminate duplicates Z: 45 30.379 1.895 0.889 0.632 0.932 0.545 CB 1.212 39 residues pruned to eliminate duplicates Z: 12 12.546 1.934 0.631 0.582 1.000 0.727 CB 1.108 13 residues pruned to eliminate duplicates Z: 8 3.359 1.762 0.425 0.211 0.714 0.286 CB 0.996 Z: 19 27.236 2.163 0.549 0.926 1.000 0.778 CA 1.344 19 residues pruned to eliminate duplicates Z: 9 6.408 1.727 0.344 0.464 0.875 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 12 20.833 2.036 0.640 0.913 0.909 0.455 CB 1.465 12 residues pruned to eliminate duplicates Z: 19 31.237 2.112 1.051 0.917 0.778 0.444 CB 1.542 19 residues pruned to eliminate duplicates Z: 13 22.052 2.079 0.696 0.895 1.000 0.667 CA 1.294 73 residues pruned to eliminate duplicates Z: 20 21.696 1.813 0.842 0.918 0.947 0.632 CA 1.109 Z: 11 11.614 1.784 0.982 0.548 0.800 0.600 CA 1.239 11 residues pruned to eliminate duplicates Z: 38 21.002 1.798 0.600 0.549 0.865 0.351 CB 1.323 38 residues pruned to eliminate duplicates Z: 16 16.971 1.856 0.744 0.919 1.000 0.867 CA 0.954 16 residues pruned to eliminate duplicates Z: 49 28.562 1.907 0.806 0.618 0.938 0.542 CB 1.142 49 residues pruned to eliminate duplicates Z: 12 11.339 1.663 0.473 0.677 1.000 0.727 CB 1.186 11 residues pruned to eliminate duplicates Z: 62 44.427 2.116 0.784 0.571 0.951 0.623 CA 1.480 62 residues pruned to eliminate duplicates Z: 14 10.014 1.769 0.758 0.417 0.923 0.538 CB 1.054 Z: 11 15.680 1.978 0.843 0.682 0.900 0.800 CB 1.278 16 residues pruned to eliminate duplicates Z: 12 22.682 2.120 0.985 0.913 1.000 0.818 CA 1.150 12 residues pruned to eliminate duplicates Z: 70 37.983 2.032 0.769 0.533 0.870 0.594 CA 1.416 70 residues pruned to eliminate duplicates Z: 8 10.154 1.765 0.649 0.833 0.857 0.714 CA 1.155 8 residues pruned to eliminate duplicates Z: 13 21.452 1.965 0.501 0.940 1.000 1.000 CB 1.458 13 residues pruned to eliminate duplicates Z: 7 3.046 1.859 0.120 0.293 0.833 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 48 26.855 1.877 0.732 0.589 0.957 0.532 CB 1.156 90 residues pruned to eliminate duplicates Z: 8 8.355 1.619 0.453 0.834 1.000 0.714 CB 1.007 8 residues pruned to eliminate duplicates Z: 18 22.633 1.974 0.669 0.897 0.941 0.471 CB 1.267 18 residues pruned to eliminate duplicates Z: 12 9.580 1.693 0.262 0.535 0.909 0.364 N 1.437 12 residues pruned to eliminate duplicates Z: 9 6.719 1.543 0.816 0.878 0.875 0.500 CA 0.703 7 1.509 1.397 0.304 0.238 0.500 0.167 CB 0.917 ? Z: 6 2.779 2.007 0.016 0.421 1.000 0.200 CB 0.662 6 residues pruned to eliminate duplicates Z: 49 27.011 1.875 0.807 0.600 0.896 0.458 CB 1.168 49 residues pruned to eliminate duplicates Z: 20 17.681 2.049 0.727 0.591 0.895 0.526 CA 1.175 20 residues pruned to eliminate duplicates Z: 11 15.205 1.882 0.807 0.671 0.900 0.800 CA 1.341 11 residues pruned to eliminate duplicates Z: 13 14.326 1.767 0.622 0.926 1.000 0.917 CA 1.012 Z: 21 20.800 1.885 0.504 0.885 0.900 0.500 CA 1.316 21 residues pruned to eliminate duplicates Z: 6 5.610 1.584 0.783 0.475 0.800 0.600 CB 1.139 Z: 7 4.677 1.567 0.416 0.276 0.833 0.500 O 1.330 Z: 9 7.608 1.585 0.474 0.665 1.000 0.625 CA 0.988 9 residues pruned to eliminate duplicates Z: 141 68.385 2.083 0.843 0.621 0.921 0.550 CA 1.458 141 residues pruned to eliminate duplicates Z: 20 23.203 2.068 0.596 0.924 1.000 1.000 CA 1.132 20 residues pruned to eliminate duplicates Z: 13 13.591 1.712 0.554 0.910 1.000 0.583 CA 1.045 13 residues pruned to eliminate duplicates Z: 32 27.264 2.020 0.737 0.597 0.903 0.516 CB 1.409 32 residues pruned to eliminate duplicates 8 1.437 1.537 -0.182 0.412 0.714 0.571 CB 0.664 ? Z: 48 47.826 2.116 1.006 0.671 0.957 0.553 CB 1.466 48 residues pruned to eliminate duplicates Z: 11 20.551 2.000 0.894 0.744 0.900 0.700 CA 1.533 11 residues pruned to eliminate duplicates Z: 14 15.945 1.742 0.710 0.918 1.000 0.769 CA 1.047 14 residues pruned to eliminate duplicates Z: 6 7.751 1.783 0.843 0.738 1.000 0.800 CA 0.852 5 residues pruned to eliminate duplicates Z: 13 14.885 1.968 0.227 0.889 0.917 0.583 CB 1.398 13 residues pruned to eliminate duplicates Z: 8 8.397 1.709 0.426 0.866 1.000 0.714 CB 0.953 Z: 61 40.200 2.064 0.884 0.545 0.917 0.650 CA 1.393 61 residues pruned to eliminate duplicates Z: 14 7.751 1.820 0.473 0.496 0.692 0.385 CB 1.163 10 residues pruned to eliminate duplicates Z: 9 4.090 1.653 0.216 0.480 0.750 0.750 CB 0.979 Z: 19 18.888 1.812 0.751 0.930 0.944 0.611 CB 1.039 17 residues pruned to eliminate duplicates Z: 11 6.489 1.535 0.073 0.686 1.000 0.900 CB 1.051 11 residues pruned to eliminate duplicates Z: 17 21.178 1.897 0.819 0.920 1.000 0.688 CA 1.080 17 residues pruned to eliminate duplicates Z: 11 5.598 1.811 0.420 0.358 0.800 0.500 CB 1.004 11 residues pruned to eliminate duplicates Z: 12 4.956 1.649 0.363 0.241 0.727 0.273 CA 1.234 Z: 62 40.572 2.014 0.615 0.637 0.967 0.475 CB 1.452 62 residues pruned to eliminate duplicates Z: 8 8.894 1.958 0.786 0.628 0.714 0.714 CB 1.193 7 residues pruned to eliminate duplicates Z: 21 20.023 2.057 0.538 0.649 1.000 0.750 CA 1.232 21 residues pruned to eliminate duplicates Z: 63 39.762 2.051 0.727 0.589 0.919 0.565 CB 1.424 63 residues pruned to eliminate duplicates Z: 9 9.599 1.762 0.228 0.710 1.000 0.875 CB 1.296 9 residues pruned to eliminate duplicates Z: 53 40.770 2.132 0.858 0.566 0.923 0.673 CA 1.450 53 residues pruned to eliminate duplicates Z: 17 18.489 1.918 0.719 0.882 0.938 0.438 CA 1.082 17 residues pruned to eliminate duplicates Z: 7 2.514 1.612 -0.070 0.363 0.833 0.500 CB 0.952 Z: 21 16.394 1.758 0.534 0.885 0.950 0.650 CB 1.033 20 residues pruned to eliminate duplicates Z: 9 2.257 1.383 0.014 0.248 0.750 0.500 CA 1.014 Z: 50 37.675 2.073 0.816 0.691 0.898 0.633 CA 1.337 50 residues pruned to eliminate duplicates Z: 8 4.655 1.641 0.101 0.376 1.000 0.571 CB 1.110 Z: 6 3.360 1.647 -0.172 0.700 0.800 0.800 CB 1.147 Z: 11 20.297 2.110 0.773 0.681 1.000 0.700 CB 1.453 11 residues pruned to eliminate duplicates Z: 44 25.512 1.862 0.756 0.573 0.907 0.558 CB 1.222 39 residues pruned to eliminate duplicates Z: 30 18.157 1.946 0.650 0.458 0.862 0.517 CA 1.272 30 residues pruned to eliminate duplicates Z: 7 3.063 1.420 0.289 0.341 0.833 0.667 CB 0.976 Z: 12 12.664 1.763 0.595 0.928 1.000 0.909 CA 0.951 12 residues pruned to eliminate duplicates Z: 12 15.474 1.764 0.637 0.864 1.000 0.636 CA 1.185 12 residues pruned to eliminate duplicates Z: 50 42.688 2.054 0.909 0.663 0.959 0.633 CA 1.394 50 residues pruned to eliminate duplicates Z: 20 20.013 1.969 0.498 0.842 0.947 0.579 CA 1.224 20 residues pruned to eliminate duplicates Z: 6 4.209 1.581 0.296 0.630 1.000 1.000 CB 0.813 6 residues pruned to eliminate duplicates Z: 20 20.069 1.783 0.978 0.889 0.895 0.421 CB 1.050 20 residues pruned to eliminate duplicates Z: 13 9.000 1.694 0.637 0.504 0.750 0.667 CB 1.244 19 residues pruned to eliminate duplicates 6 1.624 1.321 0.468 0.611 0.800 0.800 CB 0.421 ? Z: 20 18.721 1.777 0.835 0.909 0.895 0.579 CB 1.045 20 residues pruned to eliminate duplicates Z: 13 22.166 2.031 0.643 0.904 0.917 0.583 CB 1.490 13 residues pruned to eliminate duplicates Z: 7 8.910 1.906 0.661 0.646 0.833 0.833 CA 1.203 7 residues pruned to eliminate duplicates Z: 64 40.022 2.005 0.708 0.604 0.952 0.524 CB 1.401 64 residues pruned to eliminate duplicates Z: 9 4.896 1.779 -0.059 0.609 0.750 0.750 CB 1.243 9 residues pruned to eliminate duplicates 6 1.630 1.247 0.346 0.287 0.800 0.600 CA 0.690 ? Z: 7 8.126 1.776 0.618 0.833 1.000 1.000 CA 0.866 7 residues pruned to eliminate duplicates Z: 11 6.154 1.700 0.524 0.365 0.700 0.500 N 1.240 11 residues pruned to eliminate duplicates Z: 9 7.190 1.705 0.444 0.895 1.000 0.750 CA 0.740 9 residues pruned to eliminate duplicates Z: 43 20.929 1.788 0.850 0.568 0.905 0.524 CB 1.010 43 residues pruned to eliminate duplicates Z: 9 7.003 1.881 0.154 0.596 1.000 0.625 CB 1.041 Z: 105 53.403 2.049 0.821 0.608 0.923 0.577 CB 1.372 105 residues pruned to eliminate duplicates Z: 14 11.820 1.673 0.993 0.475 0.692 0.615 CB 1.457 14 residues pruned to eliminate duplicates Z: 22 18.661 1.668 0.754 0.811 0.952 0.714 CB 1.115 22 residues pruned to eliminate duplicates Z: 6 2.163 1.464 -0.155 0.535 0.800 0.600 C 0.945 Z: 11 11.963 1.909 0.579 0.823 0.900 0.600 CA 1.054 11 residues pruned to eliminate duplicates Z: 60 41.630 2.083 0.848 0.604 0.932 0.610 CA 1.368 60 residues pruned to eliminate duplicates Z: 6 3.987 1.712 0.117 0.481 0.800 0.800 CB 1.188 6 residues pruned to eliminate duplicates Z: 49 34.031 1.985 0.699 0.657 0.917 0.625 CB 1.373 49 residues pruned to eliminate duplicates Z: 7 5.641 1.567 0.767 0.543 0.833 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 9 10.914 1.838 0.907 0.493 1.000 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 21 27.307 2.062 0.804 0.902 0.900 0.600 CA 1.301 21 residues pruned to eliminate duplicates Z: 8 8.103 1.893 0.603 0.793 0.714 0.143 CA 1.092 8 residues pruned to eliminate duplicates Z: 75 50.604 2.091 0.864 0.622 0.905 0.608 CA 1.485 75 residues pruned to eliminate duplicates Z: 12 10.697 1.670 0.329 0.884 1.000 0.909 CA 1.050 12 residues pruned to eliminate duplicates Z: 19 20.180 1.871 0.765 0.887 0.944 0.944 CA 1.100 19 residues pruned to eliminate duplicates Z: 61 47.445 2.060 0.760 0.691 0.983 0.650 CB 1.442 61 residues pruned to eliminate duplicates Z: 20 24.144 1.898 0.670 0.918 0.947 0.895 CA 1.302 20 residues pruned to eliminate duplicates 6 1.126 1.410 -0.144 0.383 0.600 0.600 CB 0.787 ? Z: 9 8.473 1.707 0.589 0.510 1.000 0.750 CA 1.094 9 residues pruned to eliminate duplicates Z: 61 38.146 2.032 0.756 0.589 0.883 0.517 CB 1.435 61 residues pruned to eliminate duplicates Z: 7 2.222 1.408 0.693 0.317 0.500 0.500 CA 0.932 Z: 17 18.268 1.903 0.802 0.667 0.938 0.688 CA 1.217 17 residues pruned to eliminate duplicates Z: 8 14.643 1.959 0.936 0.511 1.000 0.714 CA 1.443 8 residues pruned to eliminate duplicates Z: 8 3.762 1.728 0.541 0.332 0.857 0.714 CB 0.749 8 residues pruned to eliminate duplicates Z: 76 43.103 1.999 0.688 0.615 0.920 0.600 CB 1.438 76 residues pruned to eliminate duplicates Z: 27 23.946 2.022 0.699 0.749 0.923 0.577 CB 1.186 27 residues pruned to eliminate duplicates Z: 10 4.189 1.529 0.304 0.856 0.889 0.778 CA 0.581 10 residues pruned to eliminate duplicates Z: 7 2.420 1.520 0.395 0.359 0.667 0.500 CB 0.814 Z: 19 18.395 1.931 0.889 0.463 0.944 0.667 CA 1.307 19 residues pruned to eliminate duplicates Z: 8 2.380 1.512 -0.036 0.314 0.714 0.429 CB 1.061 Z: 30 24.069 1.996 0.671 0.549 0.931 0.586 CA 1.372 30 residues pruned to eliminate duplicates Z: 18 15.915 1.832 0.490 0.914 1.000 0.529 CB 1.000 18 residues pruned to eliminate duplicates Z: 12 5.042 1.572 0.527 0.326 0.727 0.364 CB 1.054 Z: 9 3.143 1.459 0.429 0.275 0.625 0.375 N 1.101 9 residues pruned to eliminate duplicates Z: 12 16.100 2.049 0.750 0.486 1.000 0.545 CB 1.373 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.284 1.335 0.533 0.333 0.600 0.200 O 0.999 Z: 6 7.029 1.740 0.744 0.468 1.000 0.600 CB 1.071 Z: 7 8.191 1.635 1.183 0.341 1.000 0.500 N 1.114 Z: 7 4.288 1.460 0.761 0.314 0.833 0.333 C 1.004 Z: 7 4.825 1.576 0.955 0.342 1.000 0.833 CA 0.759 7 residues pruned to eliminate duplicates Z: 7 3.582 1.515 0.791 0.294 0.833 0.167 CA 0.815 7 1.920 1.286 0.156 0.279 0.667 0.500 CB 1.016 ? Z: 6 4.190 1.568 0.756 0.285 0.800 0.800 CA 1.084 Z: 6 2.999 1.226 0.676 0.483 0.800 0.600 O 0.831 6 residues pruned to eliminate duplicates Z: 12 14.113 1.847 0.623 0.688 0.818 0.545 N 1.461 23 residues pruned to eliminate duplicates Z: 10 9.065 1.743 0.330 0.543 0.889 0.778 CA 1.405 10 residues pruned to eliminate duplicates Z: 11 9.723 1.810 0.250 0.603 0.900 0.800 CA 1.369 11 residues pruned to eliminate duplicates Z: 10 12.223 1.819 0.526 0.633 0.889 0.889 CA 1.457 10 residues pruned to eliminate duplicates Z: 9 11.687 1.879 0.737 0.522 1.000 0.875 CA 1.239 9 residues pruned to eliminate duplicates Z: 6 12.886 1.893 0.633 0.843 1.000 0.600 CA 1.387 6 residues pruned to eliminate duplicates Z: 10 16.280 1.910 0.934 0.666 0.889 0.778 CA 1.417 11 residues pruned to eliminate duplicates Z: 8 4.650 1.594 0.119 0.626 1.000 0.286 CA 0.874 8 residues pruned to eliminate duplicates Z: 14 12.935 2.034 0.823 0.756 0.769 0.462 CA 1.001 14 residues pruned to eliminate duplicates Z: 76 52.328 2.114 0.882 0.597 0.947 0.653 CA 1.463 76 residues pruned to eliminate duplicates Z: 75 43.438 2.071 0.719 0.595 0.905 0.595 CA 1.430 75 residues pruned to eliminate duplicates Z: 62 48.692 2.154 0.927 0.630 0.967 0.738 CA 1.374 95 residues pruned to eliminate duplicates Z: 14 17.796 2.012 0.587 0.867 1.000 0.615 CA 1.131 14 residues pruned to eliminate duplicates Z: 14 18.735 2.094 0.928 0.753 0.923 0.769 CA 1.113 14 residues pruned to eliminate duplicates Z: 14 20.757 2.100 0.954 0.762 0.923 0.615 CA 1.205 14 residues pruned to eliminate duplicates Z: 63 46.454 2.137 0.852 0.605 0.968 0.629 CA 1.395 63 residues pruned to eliminate duplicates Z: 62 45.571 2.158 0.873 0.612 0.918 0.672 CA 1.413 62 residues pruned to eliminate duplicates Z: 75 47.084 2.127 0.728 0.603 0.959 0.608 CA 1.406 75 residues pruned to eliminate duplicates Z: 75 46.795 2.101 0.820 0.588 0.919 0.635 CA 1.422 75 residues pruned to eliminate duplicates Z: 53 39.715 2.164 0.809 0.551 0.904 0.615 CA 1.481 53 residues pruned to eliminate duplicates Z: 60 43.617 2.170 0.778 0.648 0.932 0.695 CA 1.375 60 residues pruned to eliminate duplicates Z: 73 46.573 2.109 0.815 0.595 0.917 0.611 CA 1.429 73 residues pruned to eliminate duplicates Z: 25 17.136 1.984 0.588 0.537 0.875 0.417 CB 1.224 25 residues pruned to eliminate duplicates Z: 63 41.582 2.122 0.733 0.604 0.919 0.645 CA 1.414 63 residues pruned to eliminate duplicates Z: 58 45.393 2.153 0.847 0.666 0.947 0.667 CA 1.369 58 residues pruned to eliminate duplicates Z: 64 36.501 2.093 0.649 0.604 0.921 0.667 CA 1.312 64 residues pruned to eliminate duplicates Z: 62 45.548 2.157 0.892 0.607 0.902 0.656 CA 1.432 62 residues pruned to eliminate duplicates Z: 54 36.356 2.096 0.778 0.533 0.887 0.642 CA 1.463 54 residues pruned to eliminate duplicates Z: 48 41.793 2.162 0.824 0.615 0.957 0.660 CA 1.447 48 residues pruned to eliminate duplicates Z: 62 44.803 2.151 0.834 0.623 0.934 0.639 CA 1.386 62 residues pruned to eliminate duplicates Z: 60 46.527 2.167 0.891 0.665 0.898 0.644 CA 1.413 60 residues pruned to eliminate duplicates Z: 61 43.587 2.172 0.754 0.667 0.900 0.700 CA 1.407 61 residues pruned to eliminate duplicates Z: 61 44.357 2.162 0.832 0.644 0.900 0.583 CA 1.405 61 residues pruned to eliminate duplicates Z: 61 48.388 2.156 0.912 0.655 0.967 0.733 CA 1.357 61 residues pruned to eliminate duplicates Z: 61 46.333 2.155 0.858 0.643 0.900 0.683 CA 1.452 61 residues pruned to eliminate duplicates Z: 58 48.279 2.162 0.966 0.664 0.895 0.719 CA 1.445 58 residues pruned to eliminate duplicates Z: 62 48.145 2.160 0.808 0.638 0.951 0.672 CA 1.459 62 residues pruned to eliminate duplicates Z: 48 45.625 2.189 0.825 0.632 0.957 0.681 CA 1.537 48 residues pruned to eliminate duplicates Z: 81 47.999 2.092 0.800 0.630 0.887 0.625 CA 1.420 81 residues pruned to eliminate duplicates Z: 48 42.772 2.185 0.803 0.626 0.936 0.681 CA 1.503 48 residues pruned to eliminate duplicates Z: 61 46.605 2.151 0.877 0.635 0.933 0.617 CA 1.407 61 residues pruned to eliminate duplicates Z: 56 38.316 1.998 0.887 0.545 0.927 0.600 CA 1.414 56 residues pruned to eliminate duplicates Z: 62 45.219 2.140 0.822 0.650 0.934 0.705 CA 1.382 62 residues pruned to eliminate duplicates Z: 62 44.279 2.145 0.838 0.606 0.918 0.672 CA 1.416 62 residues pruned to eliminate duplicates Z: 50 37.685 2.117 0.797 0.573 0.898 0.673 CA 1.469 50 residues pruned to eliminate duplicates Z: 63 45.372 2.128 0.856 0.620 0.919 0.645 CA 1.417 63 residues pruned to eliminate duplicates Z: 62 45.558 2.153 0.882 0.657 0.902 0.639 CA 1.380 62 residues pruned to eliminate duplicates Z: 61 48.739 2.178 0.913 0.648 0.917 0.700 CA 1.435 61 residues pruned to eliminate duplicates Z: 55 43.509 2.056 0.915 0.651 0.926 0.648 CA 1.412 55 residues pruned to eliminate duplicates Z: 61 50.342 2.171 0.957 0.642 0.950 0.550 CA 1.410 61 residues pruned to eliminate duplicates Z: 75 51.526 2.112 0.920 0.641 0.919 0.716 CA 1.409 75 residues pruned to eliminate duplicates Z: 51 45.039 2.133 0.937 0.603 0.940 0.620 CA 1.487 51 residues pruned to eliminate duplicates Z: 78 48.930 2.084 0.859 0.622 0.883 0.532 CA 1.452 78 residues pruned to eliminate duplicates Z: 104 54.170 2.065 0.782 0.614 0.913 0.631 CB 1.426 104 residues pruned to eliminate duplicates Z: 45 40.563 2.107 0.903 0.643 0.909 0.636 CB 1.467 45 residues pruned to eliminate duplicates Z: 62 48.166 2.156 0.830 0.647 0.934 0.639 CA 1.458 62 residues pruned to eliminate duplicates Z: 75 51.558 2.100 0.816 0.643 0.946 0.649 CA 1.454 75 residues pruned to eliminate duplicates Z: 47 45.454 2.157 0.907 0.645 0.935 0.739 CA 1.522 47 residues pruned to eliminate duplicates Z: 53 41.558 2.163 0.804 0.612 0.904 0.692 CA 1.469 53 residues pruned to eliminate duplicates Z: 75 51.491 2.118 0.919 0.616 0.932 0.622 CA 1.415 75 residues pruned to eliminate duplicates Z: 74 49.226 2.134 0.851 0.623 0.890 0.589 CA 1.458 74 residues pruned to eliminate duplicates Z: 76 49.304 2.111 0.932 0.609 0.907 0.560 CA 1.388 76 residues pruned to eliminate duplicates Z: 45 29.169 1.901 0.890 0.569 0.909 0.591 CA 1.259 45 residues pruned to eliminate duplicates Z: 75 56.297 2.110 0.953 0.638 0.973 0.608 CA 1.434 74 residues pruned to eliminate duplicates Z: 6 2.383 1.389 0.073 0.340 0.800 0.400 CA 1.063 Z: 42 33.376 2.045 0.883 0.573 0.927 0.561 CB 1.360 42 residues pruned to eliminate duplicates Z: 32 34.037 2.155 0.919 0.641 0.935 0.613 CA 1.384 32 residues pruned to eliminate duplicates Z: 76 42.118 2.091 0.694 0.603 0.920 0.560 CA 1.354 76 residues pruned to eliminate duplicates Z: 76 49.163 2.102 0.846 0.605 0.933 0.627 CA 1.419 76 residues pruned to eliminate duplicates Z: 15 18.362 1.963 0.775 0.510 0.929 0.500 CA 1.502 15 residues pruned to eliminate duplicates Z: 17 18.448 1.852 0.897 0.541 0.875 0.500 CB 1.442 17 residues pruned to eliminate duplicates Z: 78 50.336 2.089 0.824 0.629 0.909 0.610 CA 1.466 78 residues pruned to eliminate duplicates Z: 18 17.631 1.859 0.766 0.486 0.941 0.471 CB 1.404 18 residues pruned to eliminate duplicates Z: 12 21.407 2.057 0.812 0.666 0.909 0.636 CA 1.634 12 residues pruned to eliminate duplicates Z: 66 47.029 2.070 0.886 0.586 0.923 0.554 CA 1.490 66 residues pruned to eliminate duplicates Z: 137 65.534 2.048 0.903 0.626 0.934 0.610 CA 1.371 137 residues pruned to eliminate duplicates Z: 75 48.241 2.114 0.873 0.612 0.905 0.581 CA 1.407 75 residues pruned to eliminate duplicates Z: 12 19.100 2.041 0.904 0.594 1.000 0.455 CA 1.355 12 residues pruned to eliminate duplicates Z: 13 16.587 1.973 0.651 0.555 1.000 0.417 CA 1.393 13 residues pruned to eliminate duplicates Z: 14 14.688 1.947 0.912 0.446 0.769 0.308 N 1.504 14 residues pruned to eliminate duplicates Z: 104 56.818 2.067 0.826 0.625 0.932 0.621 CA 1.414 105 residues pruned to eliminate duplicates Z: 7 5.109 1.437 0.647 0.505 1.000 0.167 CB 0.877 7 residues pruned to eliminate duplicates Z: 81 41.661 1.996 0.814 0.564 0.875 0.488 CB 1.381 81 residues pruned to eliminate duplicates Z: 80 46.768 2.013 0.756 0.612 0.911 0.608 CA 1.469 80 residues pruned to eliminate duplicates Z: 78 45.776 2.045 0.764 0.602 0.883 0.545 CA 1.486 78 residues pruned to eliminate duplicates Z: 40 25.131 1.924 0.652 0.533 0.923 0.462 CB 1.328 40 residues pruned to eliminate duplicates Z: 36 27.726 2.029 0.716 0.625 0.943 0.486 CB 1.269 36 residues pruned to eliminate duplicates Z: 47 28.401 1.944 0.733 0.561 0.870 0.478 CB 1.347 47 residues pruned to eliminate duplicates Z: 42 30.433 2.035 0.752 0.596 0.902 0.537 CB 1.348 42 residues pruned to eliminate duplicates Z: 38 26.641 1.966 0.722 0.591 0.919 0.486 CB 1.291 38 residues pruned to eliminate duplicates Z: 45 23.295 1.906 0.569 0.556 0.886 0.545 CB 1.254 45 residues pruned to eliminate duplicates Z: 78 54.299 2.060 0.809 0.649 0.974 0.610 CA 1.483 78 residues pruned to eliminate duplicates Z: 41 25.519 1.988 0.705 0.561 0.875 0.475 CB 1.282 41 residues pruned to eliminate duplicates Z: 36 27.222 1.988 0.809 0.599 0.857 0.543 CB 1.358 36 residues pruned to eliminate duplicates Z: 73 51.161 2.081 0.816 0.663 0.944 0.667 CA 1.453 73 residues pruned to eliminate duplicates Z: 33 22.483 1.950 0.802 0.610 0.906 0.594 CB 1.125 33 residues pruned to eliminate duplicates Z: 77 52.039 2.053 0.856 0.661 0.921 0.658 CB 1.464 77 residues pruned to eliminate duplicates Z: 66 48.900 2.066 0.844 0.693 0.938 0.723 CA 1.421 66 residues pruned to eliminate duplicates Z: 29 23.278 1.985 0.722 0.639 0.929 0.500 CB 1.217 29 residues pruned to eliminate duplicates Z: 29 25.558 1.980 0.739 0.684 0.893 0.607 CB 1.327 29 residues pruned to eliminate duplicates Z: 75 46.652 2.009 0.930 0.611 0.919 0.635 CA 1.370 75 residues pruned to eliminate duplicates Z: 67 48.712 2.078 0.880 0.674 0.924 0.682 CA 1.414 67 residues pruned to eliminate duplicates Z: 9 10.751 2.211 0.454 0.449 1.000 0.375 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 7.776 2.059 0.403 0.391 0.778 0.556 CB 1.295 10 residues pruned to eliminate duplicates Z: 64 48.678 2.103 0.849 0.709 0.921 0.603 CA 1.416 64 residues pruned to eliminate duplicates Z: 40 30.709 2.032 0.728 0.614 0.949 0.513 CB 1.325 40 residues pruned to eliminate duplicates Z: 31 31.610 2.129 0.766 0.626 0.933 0.667 CA 1.461 31 residues pruned to eliminate duplicates Z: 97 51.782 2.007 0.777 0.641 0.927 0.594 CB 1.401 159 residues pruned to eliminate duplicates Z: 46 31.193 1.996 0.731 0.591 0.911 0.444 CB 1.354 46 residues pruned to eliminate duplicates Z: 76 48.626 2.061 0.776 0.633 0.920 0.613 CB 1.472 76 residues pruned to eliminate duplicates Z: 36 25.863 1.991 0.810 0.610 0.886 0.457 CB 1.234 36 residues pruned to eliminate duplicates Z: 75 48.595 2.047 0.811 0.633 0.946 0.676 CA 1.422 75 residues pruned to eliminate duplicates Z: 76 55.946 2.072 0.877 0.658 0.960 0.747 CA 1.495 76 residues pruned to eliminate duplicates Z: 40 38.201 2.097 0.878 0.687 0.923 0.641 CA 1.417 40 residues pruned to eliminate duplicates Z: 77 49.756 2.095 0.757 0.619 0.921 0.645 CA 1.504 77 residues pruned to eliminate duplicates Z: 62 47.536 2.117 0.828 0.685 0.918 0.656 CA 1.446 62 residues pruned to eliminate duplicates Z: 74 49.704 2.064 0.804 0.631 0.932 0.644 CA 1.482 74 residues pruned to eliminate duplicates Z: 40 38.745 2.138 0.963 0.649 0.923 0.769 CA 1.394 40 residues pruned to eliminate duplicates Z: 57 44.658 2.062 0.839 0.636 0.964 0.696 CA 1.436 57 residues pruned to eliminate duplicates Z: 35 32.533 2.088 0.801 0.686 0.941 0.647 CA 1.329 35 residues pruned to eliminate duplicates Z: 73 48.673 2.056 0.904 0.633 0.917 0.625 CB 1.411 73 residues pruned to eliminate duplicates Z: 76 57.546 2.079 0.922 0.666 0.960 0.667 CB 1.485 76 residues pruned to eliminate duplicates Z: 32 41.775 2.156 1.066 0.722 0.968 0.645 CA 1.424 32 residues pruned to eliminate duplicates Z: 76 49.416 2.052 0.820 0.626 0.907 0.573 CA 1.496 76 residues pruned to eliminate duplicates Z: 79 51.395 2.040 0.867 0.618 0.949 0.654 CB 1.442 79 residues pruned to eliminate duplicates Z: 40 42.375 2.129 0.931 0.691 0.974 0.641 CA 1.423 40 residues pruned to eliminate duplicates Z: 81 50.305 2.052 0.802 0.608 0.938 0.613 CB 1.465 81 residues pruned to eliminate duplicates Z: 45 46.534 2.143 0.966 0.667 0.955 0.750 CA 1.495 45 residues pruned to eliminate duplicates Z: 45 42.837 2.149 0.957 0.630 0.955 0.591 CA 1.424 45 residues pruned to eliminate duplicates Z: 46 46.767 2.143 0.959 0.649 0.978 0.667 CA 1.477 46 residues pruned to eliminate duplicates Z: 75 52.529 2.064 0.805 0.651 0.973 0.608 CB 1.464 75 residues pruned to eliminate duplicates Z: 90 56.461 2.078 0.910 0.626 0.910 0.640 CB 1.471 155 residues pruned to eliminate duplicates Z: 20 32.535 2.091 0.977 0.943 1.000 0.632 CA 1.251 20 residues pruned to eliminate duplicates Z: 48 40.101 2.099 0.894 0.599 0.957 0.638 CA 1.399 48 residues pruned to eliminate duplicates Z: 76 47.172 2.041 0.818 0.618 0.920 0.613 CB 1.428 76 residues pruned to eliminate duplicates Z: 42 41.181 2.097 1.009 0.667 0.951 0.732 CA 1.375 42 residues pruned to eliminate duplicates Z: 46 47.769 2.157 1.026 0.666 0.933 0.600 CA 1.497 46 residues pruned to eliminate duplicates Z: 32 41.389 2.133 0.886 0.778 1.000 0.710 CA 1.446 32 residues pruned to eliminate duplicates Z: 78 54.571 2.060 0.874 0.643 0.948 0.584 CB 1.486 78 residues pruned to eliminate duplicates Z: 40 36.475 2.108 0.893 0.680 0.897 0.538 CA 1.381 40 residues pruned to eliminate duplicates Z: 34 36.757 2.078 0.974 0.711 0.939 0.606 CA 1.371 34 residues pruned to eliminate duplicates Z: 49 39.188 2.040 0.939 0.595 0.938 0.542 CA 1.393 49 residues pruned to eliminate duplicates Z: 77 56.496 2.079 0.928 0.646 0.947 0.592 CB 1.490 77 residues pruned to eliminate duplicates Z: 87 49.654 2.006 0.809 0.606 0.930 0.535 CB 1.434 87 residues pruned to eliminate duplicates Z: 44 36.687 2.043 0.936 0.597 0.930 0.628 CA 1.387 44 residues pruned to eliminate duplicates Z: 50 43.524 2.057 1.008 0.585 0.918 0.592 CA 1.511 50 residues pruned to eliminate duplicates Z: 19 17.138 1.994 1.055 0.496 0.667 0.667 CA 1.484 15 residues pruned to eliminate duplicates Z: 19 16.100 1.882 1.051 0.475 0.722 0.500 CA 1.396 19 residues pruned to eliminate duplicates Z: 11 19.687 1.926 1.143 0.667 0.900 0.600 CB 1.436 11 residues pruned to eliminate duplicates Z: 46 24.280 1.832 0.872 0.635 0.889 0.533 CB 1.046 46 residues pruned to eliminate duplicates Z: 28 29.049 1.969 0.843 0.683 0.963 0.630 CB 1.352 28 residues pruned to eliminate duplicates Z: 49 29.853 1.929 0.858 0.576 0.958 0.458 CB 1.166 49 residues pruned to eliminate duplicates Z: 34 23.515 1.940 0.792 0.660 0.879 0.424 CB 1.155 34 residues pruned to eliminate duplicates Z: 44 27.670 1.906 0.835 0.596 0.884 0.628 CB 1.246 44 residues pruned to eliminate duplicates Z: 63 33.467 1.873 0.838 0.626 0.952 0.597 CB 1.153 76 residues pruned to eliminate duplicates Z: 46 29.770 1.922 0.775 0.611 0.978 0.600 CB 1.197 46 residues pruned to eliminate duplicates Z: 41 20.824 1.768 0.792 0.593 0.875 0.550 CB 1.087 41 residues pruned to eliminate duplicates Z: 34 20.972 1.914 0.515 0.619 0.970 0.394 CB 1.159 34 residues pruned to eliminate duplicates Z: 48 28.726 1.916 0.768 0.653 0.957 0.596 CB 1.120 48 residues pruned to eliminate duplicates Z: 49 27.778 1.905 0.763 0.613 0.938 0.562 CB 1.145 49 residues pruned to eliminate duplicates Z: 28 24.170 2.057 0.666 0.618 0.963 0.593 CB 1.260 Z: 14 20.374 1.935 0.655 0.912 1.000 0.769 CB 1.249 14 residues pruned to eliminate duplicates Z: 60 44.867 2.090 0.710 0.647 0.983 0.644 CB 1.450 28 residues pruned to eliminate duplicates Z: 13 21.786 1.957 0.533 0.929 1.000 0.583 CB 1.467 12 residues pruned to eliminate duplicates Z: 13 23.948 2.011 0.615 0.918 1.000 0.750 CB 1.501 13 residues pruned to eliminate duplicates Z: 58 42.871 2.061 0.652 0.682 0.965 0.649 CB 1.463 58 residues pruned to eliminate duplicates Z: 62 42.811 2.064 0.659 0.631 0.951 0.607 CB 1.488 62 residues pruned to eliminate duplicates Z: 67 37.477 2.014 0.510 0.608 0.970 0.606 CB 1.412 61 residues pruned to eliminate duplicates Z: 14 20.648 1.927 0.528 0.919 1.000 0.692 CB 1.371 14 residues pruned to eliminate duplicates Z: 63 39.422 2.020 0.624 0.639 0.935 0.661 CB 1.433 62 residues pruned to eliminate duplicates Z: 13 23.578 2.086 0.655 0.915 0.917 0.583 CB 1.520 13 residues pruned to eliminate duplicates Z: 28 26.401 1.999 0.695 0.638 0.963 0.481 CB 1.368 28 residues pruned to eliminate duplicates Z: 22 23.978 2.108 0.521 0.694 1.000 0.619 CB 1.367 22 residues pruned to eliminate duplicates Z: 24 21.667 1.984 0.605 0.620 0.957 0.609 CB 1.324 24 residues pruned to eliminate duplicates Z: 62 43.045 2.027 0.698 0.674 0.951 0.672 CB 1.434 67 residues pruned to eliminate duplicates Z: 24 20.812 2.002 0.682 0.562 0.913 0.478 CB 1.329 25 residues pruned to eliminate duplicates Z: 30 25.743 2.008 0.658 0.616 1.000 0.517 CB 1.286 30 residues pruned to eliminate duplicates Z: 28 26.270 1.978 0.746 0.616 0.963 0.593 CB 1.363 28 residues pruned to eliminate duplicates Z: 47 35.770 2.030 0.801 0.602 0.935 0.565 CB 1.400 47 residues pruned to eliminate duplicates Z: 57 41.614 2.026 0.772 0.638 0.946 0.679 CA 1.438 57 residues pruned to eliminate duplicates Z: 62 41.890 2.052 0.692 0.636 0.951 0.574 CB 1.430 62 residues pruned to eliminate duplicates Z: 62 42.519 2.056 0.714 0.621 0.967 0.639 CB 1.424 62 residues pruned to eliminate duplicates Z: 60 44.380 2.074 0.743 0.671 0.932 0.644 CB 1.464 62 residues pruned to eliminate duplicates Z: 6 4.434 1.537 0.785 0.330 0.800 0.400 CA 1.088 Z: 59 45.130 2.066 0.815 0.652 0.948 0.569 CB 1.445 59 residues pruned to eliminate duplicates Z: 19 22.782 2.104 0.538 0.813 0.944 0.611 CA 1.339 19 residues pruned to eliminate duplicates Z: 42 31.411 2.081 0.573 0.624 0.902 0.634 CA 1.478 42 residues pruned to eliminate duplicates Z: 40 34.322 2.068 0.663 0.665 0.949 0.513 CB 1.446 40 residues pruned to eliminate duplicates Z: 58 43.704 2.056 0.735 0.684 0.947 0.667 CA 1.446 58 residues pruned to eliminate duplicates Z: 60 46.248 2.034 0.708 0.689 1.000 0.644 CB 1.457 64 residues pruned to eliminate duplicates Z: 22 21.382 1.865 0.649 0.861 0.905 0.619 CA 1.232 22 residues pruned to eliminate duplicates Z: 62 42.384 2.053 0.682 0.633 0.951 0.656 CB 1.458 62 residues pruned to eliminate duplicates Z: 61 45.251 2.067 0.742 0.646 0.983 0.617 CB 1.440 60 residues pruned to eliminate duplicates Z: 19 26.399 1.969 0.847 0.896 0.944 0.611 CA 1.298 19 residues pruned to eliminate duplicates Z: 62 37.402 2.057 0.601 0.635 0.902 0.607 CB 1.420 62 residues pruned to eliminate duplicates Z: 62 42.481 2.049 0.676 0.671 0.967 0.656 CB 1.398 62 residues pruned to eliminate duplicates Z: 61 42.834 2.008 0.778 0.637 0.950 0.550 CB 1.435 63 residues pruned to eliminate duplicates Z: 16 25.187 2.100 0.768 0.931 0.933 0.867 CA 1.312 16 residues pruned to eliminate duplicates Z: 61 45.760 2.086 0.725 0.664 0.967 0.650 CB 1.459 61 residues pruned to eliminate duplicates Z: 19 22.372 2.051 0.702 0.918 0.833 0.611 CA 1.279 19 residues pruned to eliminate duplicates Z: 62 41.156 2.062 0.663 0.653 0.918 0.541 CB 1.452 62 residues pruned to eliminate duplicates Z: 60 41.133 2.062 0.638 0.683 0.966 0.576 CB 1.387 60 residues pruned to eliminate duplicates Z: 61 41.707 2.080 0.644 0.647 0.933 0.600 CB 1.472 61 residues pruned to eliminate duplicates Z: 59 45.124 2.067 0.774 0.687 0.931 0.690 CA 1.463 59 residues pruned to eliminate duplicates Z: 19 24.261 2.049 0.611 0.677 1.000 0.611 CB 1.471 19 residues pruned to eliminate duplicates Z: 41 32.454 2.035 0.701 0.638 0.925 0.550 CA 1.408 41 residues pruned to eliminate duplicates Z: 61 44.991 2.069 0.772 0.641 0.967 0.567 CB 1.436 61 residues pruned to eliminate duplicates Z: 62 41.679 2.044 0.762 0.636 0.934 0.557 CB 1.396 62 residues pruned to eliminate duplicates Z: 60 41.113 2.081 0.641 0.634 0.932 0.644 CB 1.482 60 residues pruned to eliminate duplicates Z: 59 44.053 2.075 0.682 0.662 0.948 0.552 CA 1.504 59 residues pruned to eliminate duplicates Z: 23 20.758 1.989 0.664 0.538 0.909 0.682 CA 1.417 23 residues pruned to eliminate duplicates Z: 67 39.243 2.016 0.762 0.608 0.864 0.576 CB 1.421 67 residues pruned to eliminate duplicates Z: 6 4.277 1.510 1.167 0.292 0.800 0.600 CA 0.922 6 residues pruned to eliminate duplicates Z: 62 44.547 2.055 0.753 0.640 0.951 0.623 CA 1.462 62 residues pruned to eliminate duplicates Z: 62 42.267 2.055 0.717 0.636 0.934 0.557 CB 1.445 62 residues pruned to eliminate duplicates Z: 62 44.173 2.068 0.699 0.642 0.967 0.590 CB 1.457 62 residues pruned to eliminate duplicates Z: 62 44.362 2.050 0.766 0.640 0.967 0.525 CB 1.422 62 residues pruned to eliminate duplicates Z: 7 4.882 1.773 0.753 0.363 0.667 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 9 3.870 1.769 0.075 0.495 0.875 0.625 CB 0.826 9 residues pruned to eliminate duplicates Z: 9 9.655 1.840 0.395 0.613 1.000 0.500 CA 1.195 6 residues pruned to eliminate duplicates Z: 10 7.347 1.628 0.618 0.547 0.889 0.667 CB 0.999 10 residues pruned to eliminate duplicates Z: 10 5.363 1.690 0.274 0.451 0.778 0.333 CA 1.122 10 residues pruned to eliminate duplicates Z: 9 10.726 1.819 0.629 0.589 1.000 0.500 CA 1.176 9 residues pruned to eliminate duplicates Z: 8 6.355 1.712 0.465 0.664 0.857 0.714 CB 0.960 8 residues pruned to eliminate duplicates Z: 9 11.727 1.840 0.365 0.727 1.000 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 8 7.292 1.766 0.167 0.583 1.000 0.857 CA 1.235 8 residues pruned to eliminate duplicates Z: 47 26.113 1.867 0.689 0.616 0.913 0.565 CA 1.198 57 residues pruned to eliminate duplicates Z: 9 9.229 1.706 0.539 0.513 0.875 0.375 N 1.403 Z: 7 9.749 1.746 0.618 0.806 1.000 0.833 CB 1.079 9 residues pruned to eliminate duplicates Z: 7 9.170 1.778 0.606 0.796 1.000 0.833 CA 1.012 6 residues pruned to eliminate duplicates Z: 9 6.404 1.609 0.275 0.769 1.000 0.875 CA 0.870 9 residues pruned to eliminate duplicates Z: 11 19.244 2.134 0.719 0.668 1.000 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 12 16.024 1.981 0.798 0.611 0.909 0.545 CA 1.343 12 residues pruned to eliminate duplicates Z: 7 4.713 1.347 0.995 0.429 1.000 0.833 CB 0.771 7 residues pruned to eliminate duplicates Z: 10 16.374 2.092 0.655 0.655 1.000 0.778 CB 1.364 10 residues pruned to eliminate duplicates Z: 13 10.764 1.837 0.562 0.496 0.917 0.750 CB 1.186 13 residues pruned to eliminate duplicates Z: 11 19.058 2.087 0.784 0.705 1.000 0.800 CB 1.344 11 residues pruned to eliminate duplicates 267 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 10 D: 148 E: 61 F: 9 G: 8 H: 11 CC for partial structure against native data = 36.21 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.371, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.427, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.511, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.517, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.525, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.528, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.531, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.533, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.535, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2430 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 453 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 59 45.798 2.136 0.846 0.652 0.948 0.586 CA 1.396 B: 66 50.875 2.113 0.925 0.706 0.892 0.692 CA 1.442 C: 22 18.097 1.870 0.577 0.658 0.952 0.714 CB 1.214 D: 13 14.160 1.879 0.914 0.531 0.917 0.667 CB 1.202 12 residues pruned to eliminate duplicates E: 47 42.160 2.128 0.942 0.648 0.913 0.674 CA 1.434 47 residues pruned to eliminate duplicates F: 19 28.399 2.037 0.924 0.901 0.889 0.167 CA 1.371 19 residues pruned to eliminate duplicates G: 91 52.838 2.058 0.811 0.611 0.922 0.578 CA 1.458 89 residues pruned to eliminate duplicates H: 10 14.907 1.846 1.077 0.650 0.889 0.778 CA 1.268 I: 20 28.843 2.067 0.731 0.910 1.000 0.526 CA 1.312 20 residues pruned to eliminate duplicates J: 33 33.632 2.030 0.848 0.699 0.969 0.656 CA 1.365 33 residues pruned to eliminate duplicates K: 20 23.868 2.044 0.683 0.875 0.947 0.526 CA 1.222 20 residues pruned to eliminate duplicates L: 8 7.934 1.934 0.639 0.466 0.857 0.714 CA 1.142 M: 19 36.048 2.120 1.021 0.935 0.944 0.389 CA 1.463 19 residues pruned to eliminate duplicates N: 8 11.911 1.924 0.931 0.681 0.857 0.714 CA 1.197 8 residues pruned to eliminate duplicates O: 19 27.075 2.111 0.687 0.925 0.944 0.556 CA 1.331 19 residues pruned to eliminate duplicates P: 99 51.325 2.054 0.829 0.599 0.898 0.541 CA 1.398 96 residues pruned to eliminate duplicates Q: 60 46.014 2.118 0.875 0.646 0.966 0.627 CA 1.362 60 residues pruned to eliminate duplicates R: 20 21.195 1.993 0.866 0.556 0.842 0.684 CA 1.470 20 residues pruned to eliminate duplicates S: 7 7.077 1.670 0.479 0.746 1.000 0.667 CA 0.938 T: 60 42.233 2.107 0.683 0.670 0.949 0.593 CA 1.396 60 residues pruned to eliminate duplicates U: 14 20.831 2.069 0.641 0.923 1.000 0.769 CA 1.196 14 residues pruned to eliminate duplicates V: 6 4.514 1.775 0.477 0.536 0.600 0.600 N 1.238 W: 21 23.900 1.997 0.681 0.876 0.950 0.400 CA 1.218 21 residues pruned to eliminate duplicates X: 18 26.600 1.969 0.959 0.848 0.941 0.353 CA 1.318 18 residues pruned to eliminate duplicates Y: 64 37.058 2.013 0.607 0.632 0.905 0.619 CA 1.409 Z: 18 23.114 2.069 0.514 0.915 0.941 0.588 CA 1.344 18 residues pruned to eliminate duplicates Z: 20 26.322 2.044 0.744 0.919 1.000 0.789 CA 1.194 20 residues pruned to eliminate duplicates Z: 27 19.009 1.835 0.719 0.683 0.923 0.462 CB 1.083 27 residues pruned to eliminate duplicates Z: 20 31.634 2.063 0.866 0.909 0.947 0.526 CA 1.412 20 residues pruned to eliminate duplicates Z: 20 21.378 1.968 0.725 0.898 0.895 0.684 CA 1.155 20 residues pruned to eliminate duplicates Z: 33 35.847 2.060 0.956 0.677 0.938 0.531 CA 1.425 33 residues pruned to eliminate duplicates Z: 64 40.814 2.085 0.752 0.637 0.921 0.635 CA 1.345 64 residues pruned to eliminate duplicates Z: 33 31.697 1.949 0.887 0.671 0.969 0.469 CB 1.343 33 residues pruned to eliminate duplicates Z: 13 12.269 1.756 0.818 0.501 0.917 0.417 CA 1.210 Z: 19 23.881 1.889 0.879 0.872 1.000 0.722 CA 1.156 19 residues pruned to eliminate duplicates Z: 21 19.929 1.909 0.779 0.629 0.950 0.800 CB 1.224 21 residues pruned to eliminate duplicates Z: 12 7.972 1.982 0.322 0.394 0.818 0.545 CB 1.254 12 residues pruned to eliminate duplicates Z: 21 26.024 2.009 0.735 0.918 1.000 0.600 CA 1.178 21 residues pruned to eliminate duplicates Z: 18 24.505 2.044 0.661 0.924 0.882 0.412 CA 1.393 18 residues pruned to eliminate duplicates Z: 14 20.488 1.877 0.909 0.932 0.923 0.462 CA 1.200 13 residues pruned to eliminate duplicates Z: 12 21.274 2.053 0.709 0.926 1.000 0.545 CA 1.283 12 residues pruned to eliminate duplicates Z: 9 12.017 1.888 1.097 0.499 0.750 0.625 CA 1.433 9 residues pruned to eliminate duplicates Z: 17 28.349 2.049 0.750 0.926 1.000 0.688 CA 1.387 17 residues pruned to eliminate duplicates Z: 21 29.526 2.003 0.992 0.894 0.950 0.650 CA 1.249 21 residues pruned to eliminate duplicates Z: 11 11.150 1.758 0.297 0.680 1.000 0.900 CB 1.310 7 residues pruned to eliminate duplicates Z: 42 38.208 2.146 0.803 0.656 0.927 0.683 CA 1.438 42 residues pruned to eliminate duplicates Z: 22 21.328 1.868 0.605 0.893 1.000 0.905 CA 1.114 22 residues pruned to eliminate duplicates Z: 12 17.414 2.063 0.723 0.916 0.818 0.364 CA 1.275 12 residues pruned to eliminate duplicates Z: 19 24.343 2.043 0.505 0.910 1.000 0.833 CA 1.324 19 residues pruned to eliminate duplicates Z: 19 25.227 1.911 0.777 0.898 1.000 0.722 CA 1.252 19 residues pruned to eliminate duplicates Z: 13 13.094 1.814 0.912 0.503 0.917 0.667 CA 1.185 14 residues pruned to eliminate duplicates Z: 8 6.710 1.830 0.199 0.722 0.857 0.571 CA 1.103 8 residues pruned to eliminate duplicates Z: 20 22.478 1.933 0.572 0.883 0.947 0.737 CA 1.295 20 residues pruned to eliminate duplicates Z: 63 42.872 2.032 0.665 0.650 0.968 0.452 CA 1.446 63 residues pruned to eliminate duplicates Z: 14 15.475 1.957 0.575 0.904 0.692 0.231 CB 1.432 15 residues pruned to eliminate duplicates Z: 9 13.795 2.062 0.128 0.913 1.000 0.875 CB 1.484 9 residues pruned to eliminate duplicates Z: 9 4.886 1.603 0.456 0.535 0.750 0.500 CA 0.953 Z: 16 17.018 1.903 0.687 0.848 0.933 0.333 CA 1.088 16 residues pruned to eliminate duplicates Z: 18 30.873 2.109 0.818 0.908 0.941 0.529 CB 1.474 18 residues pruned to eliminate duplicates Z: 9 15.803 1.986 0.645 0.726 0.875 0.750 CA 1.595 Z: 12 16.262 1.951 0.901 0.488 0.909 0.545 CA 1.472 12 residues pruned to eliminate duplicates Z: 11 12.613 1.782 0.595 0.731 0.800 0.700 CB 1.425 11 residues pruned to eliminate duplicates Z: 11 12.659 2.053 0.466 0.571 1.000 0.400 CB 1.242 8 residues pruned to eliminate duplicates Z: 80 50.341 2.052 0.843 0.651 0.911 0.658 CA 1.428 80 residues pruned to eliminate duplicates Z: 19 31.635 2.082 0.992 0.912 0.889 0.667 CA 1.432 19 residues pruned to eliminate duplicates Z: 41 31.241 2.009 0.708 0.601 0.975 0.575 CB 1.341 41 residues pruned to eliminate duplicates Z: 14 24.473 2.109 0.827 0.899 0.923 0.462 CA 1.364 14 residues pruned to eliminate duplicates Z: 22 14.873 1.963 0.620 0.407 0.762 0.476 CA 1.476 22 residues pruned to eliminate duplicates Z: 62 40.721 2.056 0.647 0.653 0.934 0.607 CB 1.429 62 residues pruned to eliminate duplicates Z: 56 36.286 2.022 0.788 0.603 0.909 0.564 CA 1.349 56 residues pruned to eliminate duplicates Z: 14 22.760 1.964 0.667 0.903 1.000 0.692 CB 1.375 14 residues pruned to eliminate duplicates Z: 13 15.954 1.874 0.833 0.851 0.833 0.833 CA 1.190 13 residues pruned to eliminate duplicates Z: 9 17.795 2.091 0.756 0.915 0.875 0.750 CA 1.383 9 residues pruned to eliminate duplicates Z: 19 24.895 2.041 0.794 0.896 0.833 0.444 CA 1.378 19 residues pruned to eliminate duplicates Z: 35 31.323 2.028 0.774 0.647 0.912 0.618 CB 1.427 35 residues pruned to eliminate duplicates Z: 30 39.189 2.127 0.894 0.782 1.000 0.724 CA 1.408 30 residues pruned to eliminate duplicates Z: 12 16.438 2.027 0.433 0.899 1.000 0.636 CA 1.220 12 residues pruned to eliminate duplicates Z: 18 28.764 2.021 0.889 0.894 1.000 0.588 CA 1.311 18 residues pruned to eliminate duplicates Z: 11 19.855 2.077 0.570 0.932 1.000 0.800 CA 1.345 11 residues pruned to eliminate duplicates Z: 66 50.725 2.104 0.847 0.710 0.938 0.692 CA 1.425 66 residues pruned to eliminate duplicates Z: 17 15.580 1.959 0.395 0.833 0.875 0.688 CA 1.222 17 residues pruned to eliminate duplicates Z: 28 21.613 1.978 0.581 0.575 0.963 0.556 CB 1.285 28 residues pruned to eliminate duplicates Z: 12 17.391 1.904 0.574 0.872 1.000 0.909 CA 1.276 12 residues pruned to eliminate duplicates Z: 20 23.926 1.953 0.695 0.890 1.000 0.684 CA 1.192 20 residues pruned to eliminate duplicates Z: 19 25.500 2.094 0.710 0.736 0.944 0.611 CB 1.438 19 residues pruned to eliminate duplicates Z: 10 3.855 1.427 0.646 0.416 0.667 0.333 N 0.896 Z: 11 20.007 2.047 0.564 0.895 1.000 0.400 CB 1.417 11 residues pruned to eliminate duplicates Z: 32 23.138 1.872 0.777 0.707 0.935 0.548 CB 1.107 32 residues pruned to eliminate duplicates Z: 12 21.277 2.054 0.820 0.915 0.909 0.636 CA 1.333 12 residues pruned to eliminate duplicates Z: 12 21.966 1.996 1.046 0.909 0.909 0.364 CA 1.266 12 residues pruned to eliminate duplicates Z: 12 18.880 1.988 0.469 0.931 1.000 0.455 CB 1.363 12 residues pruned to eliminate duplicates Z: 18 26.484 2.006 0.713 0.897 1.000 0.706 CA 1.338 18 residues pruned to eliminate duplicates Z: 28 23.293 1.782 0.878 0.713 0.963 0.370 CA 1.147 28 residues pruned to eliminate duplicates Z: 19 26.187 2.060 0.801 0.875 0.833 0.278 CA 1.451 19 residues pruned to eliminate duplicates Z: 10 9.141 1.900 0.975 0.562 0.667 0.556 CA 1.147 10 residues pruned to eliminate duplicates Z: 62 41.441 2.094 0.815 0.655 0.918 0.590 CA 1.317 62 residues pruned to eliminate duplicates Z: 19 27.847 2.029 0.696 0.936 0.944 0.500 CA 1.407 19 residues pruned to eliminate duplicates Z: 48 43.668 2.104 0.917 0.650 0.957 0.702 CA 1.435 48 residues pruned to eliminate duplicates Z: 6 4.692 1.839 0.612 0.497 0.800 0.400 CA 0.888 Z: 11 16.657 1.969 1.252 0.493 0.900 0.500 CA 1.329 12 residues pruned to eliminate duplicates Z: 16 14.203 1.988 0.602 0.480 0.867 0.667 CB 1.356 16 residues pruned to eliminate duplicates Z: 18 23.132 1.993 0.674 0.866 1.000 0.941 CA 1.230 18 residues pruned to eliminate duplicates Z: 12 14.156 1.796 1.009 0.459 0.909 0.455 CA 1.357 12 residues pruned to eliminate duplicates Z: 13 23.074 2.058 0.700 0.929 0.917 0.667 CB 1.454 13 residues pruned to eliminate duplicates Z: 7 7.209 2.002 0.422 0.625 1.000 0.667 CB 0.919 Z: 21 26.837 2.015 0.757 0.929 1.000 0.700 CA 1.186 21 residues pruned to eliminate duplicates Z: 14 19.756 1.920 0.611 0.893 1.000 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 12 19.753 2.166 0.710 0.920 0.909 0.636 CA 1.246 12 residues pruned to eliminate duplicates Z: 36 23.359 1.896 0.634 0.587 0.914 0.571 CB 1.282 36 residues pruned to eliminate duplicates Z: 18 22.950 2.010 0.795 0.848 0.882 0.471 CA 1.298 18 residues pruned to eliminate duplicates Z: 21 22.911 2.002 0.687 0.860 0.950 0.700 CA 1.174 21 residues pruned to eliminate duplicates Z: 59 39.405 2.009 0.628 0.680 0.931 0.569 CB 1.440 59 residues pruned to eliminate duplicates Z: 59 44.196 2.021 0.781 0.675 0.966 0.638 CB 1.421 62 residues pruned to eliminate duplicates Z: 12 20.548 2.156 0.761 0.915 0.909 0.727 CA 1.269 12 residues pruned to eliminate duplicates Z: 12 5.237 1.814 0.420 0.289 0.545 0.364 CB 1.424 Z: 16 10.753 1.836 0.628 0.400 0.867 0.267 CB 1.191 16 residues pruned to eliminate duplicates Z: 63 39.725 2.049 0.801 0.638 0.887 0.581 CA 1.354 63 residues pruned to eliminate duplicates Z: 21 28.109 2.034 0.836 0.908 1.000 0.800 CA 1.195 21 residues pruned to eliminate duplicates Z: 10 5.915 1.826 -0.135 0.611 0.889 0.667 CB 1.263 Z: 11 7.204 1.726 0.568 0.491 0.800 0.400 CB 1.062 Z: 87 51.346 2.058 0.778 0.651 0.919 0.663 CA 1.431 87 residues pruned to eliminate duplicates Z: 19 22.754 1.979 0.830 0.839 0.889 0.611 CA 1.244 19 residues pruned to eliminate duplicates Z: 12 11.419 1.732 0.535 0.536 0.909 0.818 CB 1.375 11 residues pruned to eliminate duplicates Z: 19 25.449 2.014 0.699 0.924 0.889 0.500 CA 1.385 19 residues pruned to eliminate duplicates Z: 40 38.095 2.108 0.829 0.684 0.949 0.590 CA 1.409 40 residues pruned to eliminate duplicates Z: 10 4.512 1.777 0.021 0.495 0.778 0.556 CB 1.072 4 residues pruned to eliminate duplicates Z: 58 39.404 2.061 0.770 0.613 0.877 0.544 CA 1.466 58 residues pruned to eliminate duplicates Z: 58 39.482 2.066 0.586 0.647 0.947 0.544 CA 1.468 58 residues pruned to eliminate duplicates Z: 14 19.517 2.019 0.672 0.845 1.000 0.615 CA 1.192 14 residues pruned to eliminate duplicates Z: 19 22.652 2.048 0.765 0.917 0.944 0.833 CA 1.104 19 residues pruned to eliminate duplicates Z: 22 21.389 2.004 0.736 0.647 0.905 0.524 CB 1.293 22 residues pruned to eliminate duplicates Z: 9 5.896 1.570 0.550 0.267 0.875 0.250 CA 1.276 9 residues pruned to eliminate duplicates Z: 61 39.502 2.089 0.796 0.617 0.917 0.550 CA 1.327 61 residues pruned to eliminate duplicates Z: 10 15.160 2.007 0.928 0.636 0.889 0.667 CA 1.293 11 residues pruned to eliminate duplicates Z: 11 14.406 1.702 0.899 0.930 1.000 0.800 CA 0.986 Z: 7 6.454 1.800 0.899 0.552 0.667 0.667 CA 1.099 7 residues pruned to eliminate duplicates Z: 57 43.553 2.081 0.656 0.680 0.964 0.518 CB 1.484 57 residues pruned to eliminate duplicates Z: 43 28.826 1.960 0.695 0.574 0.976 0.500 CB 1.277 43 residues pruned to eliminate duplicates Z: 19 19.387 1.901 0.621 0.809 0.944 0.611 CA 1.200 19 residues pruned to eliminate duplicates Z: 19 21.738 2.004 0.618 0.907 0.833 0.500 CA 1.347 19 residues pruned to eliminate duplicates Z: 13 12.447 1.742 0.927 0.538 0.833 0.500 CA 1.238 13 residues pruned to eliminate duplicates Z: 8 18.340 2.068 1.091 0.875 0.857 0.429 CA 1.360 8 residues pruned to eliminate duplicates Z: 18 26.974 2.124 0.786 0.895 0.941 0.529 CA 1.313 18 residues pruned to eliminate duplicates Z: 7 5.236 1.874 0.418 0.538 0.667 0.667 CA 1.163 7 residues pruned to eliminate duplicates Z: 30 26.540 2.027 0.858 0.571 0.931 0.586 CA 1.312 30 residues pruned to eliminate duplicates Z: 12 4.877 1.369 0.539 0.380 0.909 0.455 CB 0.872 Z: 15 19.515 1.866 0.808 0.895 0.857 0.571 CA 1.293 15 residues pruned to eliminate duplicates Z: 7 7.484 1.564 0.688 0.698 1.000 0.667 CA 0.966 Z: 19 28.145 2.060 0.811 0.909 0.944 0.444 CA 1.336 19 residues pruned to eliminate duplicates Z: 8 6.469 1.574 0.148 0.770 1.000 0.571 CA 1.066 8 residues pruned to eliminate duplicates Z: 8 4.514 1.564 0.223 0.690 0.857 0.286 CA 0.874 8 residues pruned to eliminate duplicates Z: 31 22.877 1.792 0.864 0.747 0.967 0.600 CB 1.037 31 residues pruned to eliminate duplicates Z: 34 30.402 1.979 0.888 0.687 0.909 0.636 CA 1.313 34 residues pruned to eliminate duplicates Z: 68 44.495 2.035 0.885 0.657 0.925 0.642 CA 1.324 68 residues pruned to eliminate duplicates Z: 6 7.588 1.873 0.419 0.576 1.000 0.600 CB 1.186 5 residues pruned to eliminate duplicates Z: 20 23.675 2.059 0.660 0.916 0.947 0.789 CA 1.185 20 residues pruned to eliminate duplicates Z: 20 28.235 2.058 0.823 0.924 0.947 0.579 CA 1.280 20 residues pruned to eliminate duplicates Z: 11 18.155 2.040 0.843 0.627 1.000 0.600 CA 1.355 10 residues pruned to eliminate duplicates Z: 13 17.956 2.018 0.665 0.918 1.000 0.750 CA 1.088 13 residues pruned to eliminate duplicates Z: 11 10.163 1.913 0.663 0.352 0.800 0.400 CA 1.482 11 residues pruned to eliminate duplicates Z: 8 14.460 1.941 0.858 0.764 1.000 0.857 CA 1.199 9 residues pruned to eliminate duplicates Z: 100 50.961 2.000 0.720 0.629 0.949 0.606 CB 1.390 161 residues pruned to eliminate duplicates Z: 79 53.081 2.061 0.802 0.639 0.962 0.590 CA 1.478 79 residues pruned to eliminate duplicates Z: 19 24.031 2.101 0.582 0.915 0.889 0.611 CA 1.355 19 residues pruned to eliminate duplicates Z: 8 3.125 1.661 0.010 0.447 0.857 0.571 CB 0.868 Z: 13 18.745 1.966 0.787 0.919 1.000 0.833 CA 1.086 13 residues pruned to eliminate duplicates Z: 44 22.452 1.924 0.508 0.519 0.884 0.465 CB 1.310 44 residues pruned to eliminate duplicates Z: 10 9.750 1.712 0.840 0.530 0.778 0.556 CA 1.287 10 residues pruned to eliminate duplicates Z: 15 16.171 1.854 0.720 0.555 0.929 0.500 CB 1.383 15 residues pruned to eliminate duplicates Z: 74 48.827 2.083 0.882 0.619 0.945 0.589 CA 1.378 74 residues pruned to eliminate duplicates Z: 20 16.268 1.942 0.246 0.876 0.895 0.737 CA 1.252 Z: 11 16.949 2.093 0.557 0.663 1.000 0.800 CA 1.414 11 residues pruned to eliminate duplicates Z: 76 53.803 2.069 0.828 0.645 0.973 0.587 CB 1.474 76 residues pruned to eliminate duplicates Z: 20 29.998 2.036 0.941 0.900 0.947 0.368 CA 1.313 20 residues pruned to eliminate duplicates Z: 58 42.111 2.048 0.789 0.662 0.912 0.439 CB 1.436 20 residues pruned to eliminate duplicates Z: 12 13.800 2.013 0.456 0.537 1.000 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 20 22.613 2.037 0.529 0.909 0.895 0.737 CA 1.321 20 residues pruned to eliminate duplicates Z: 11 13.249 1.897 0.461 0.618 0.900 0.700 CA 1.502 11 residues pruned to eliminate duplicates Z: 12 17.908 2.056 0.851 0.908 0.909 0.636 CA 1.109 12 residues pruned to eliminate duplicates Z: 12 4.971 1.725 0.211 0.395 0.818 0.455 CA 0.980 6 residues pruned to eliminate duplicates Z: 14 15.091 1.875 0.610 0.831 0.923 0.615 CA 1.128 14 residues pruned to eliminate duplicates Z: 9 5.312 1.825 0.086 0.469 0.875 0.750 CB 1.117 9 residues pruned to eliminate duplicates Z: 12 14.856 1.974 0.714 0.604 0.909 0.727 CA 1.319 12 residues pruned to eliminate duplicates Z: 13 10.569 1.746 0.725 0.447 0.833 0.667 CA 1.283 13 residues pruned to eliminate duplicates Z: 14 19.029 1.910 0.363 0.909 1.000 1.000 CA 1.439 15 residues pruned to eliminate duplicates Z: 18 11.458 1.866 0.646 0.348 0.941 0.588 CA 1.134 18 residues pruned to eliminate duplicates Z: 9 14.004 1.834 0.571 0.658 1.000 0.875 CB 1.485 Z: 11 15.098 2.058 0.435 0.620 1.000 0.900 CB 1.444 11 residues pruned to eliminate duplicates Z: 21 22.240 1.939 0.824 0.876 0.900 0.400 CA 1.135 21 residues pruned to eliminate duplicates Z: 19 28.154 2.033 0.806 0.855 1.000 0.667 CA 1.334 19 residues pruned to eliminate duplicates Z: 59 35.300 2.023 0.652 0.583 0.914 0.621 CB 1.402 59 residues pruned to eliminate duplicates Z: 9 5.833 1.503 0.825 0.276 0.875 0.625 CA 1.107 Z: 47 35.858 2.078 0.853 0.634 0.913 0.674 CA 1.327 47 residues pruned to eliminate duplicates Z: 77 53.009 2.076 0.871 0.630 0.974 0.658 CA 1.423 77 residues pruned to eliminate duplicates Z: 8 5.506 1.687 -0.076 0.796 1.000 0.714 CB 1.030 8 residues pruned to eliminate duplicates Z: 42 25.734 1.953 0.567 0.558 0.927 0.585 CB 1.339 42 residues pruned to eliminate duplicates Z: 6 5.276 1.608 0.073 0.663 1.000 1.000 C 1.175 Z: 21 24.104 1.933 0.592 0.889 0.950 0.750 CA 1.327 21 residues pruned to eliminate duplicates Z: 8 5.459 1.566 0.148 0.821 1.000 0.857 CA 0.869 8 residues pruned to eliminate duplicates Z: 62 42.757 2.054 0.855 0.644 0.967 0.607 CA 1.299 62 residues pruned to eliminate duplicates Z: 11 17.076 2.095 0.602 0.668 1.000 0.800 CB 1.378 12 residues pruned to eliminate duplicates Z: 33 25.441 1.969 0.668 0.638 0.906 0.656 CA 1.327 33 residues pruned to eliminate duplicates Z: 7 6.636 1.784 0.348 0.512 1.000 0.167 CA 1.114 7 residues pruned to eliminate duplicates Z: 20 21.766 1.888 0.675 0.871 1.000 0.842 CA 1.151 20 residues pruned to eliminate duplicates Z: 54 38.745 2.028 0.870 0.653 0.925 0.755 CA 1.316 54 residues pruned to eliminate duplicates Z: 10 6.918 1.669 0.269 0.529 0.889 0.444 CA 1.191 7 residues pruned to eliminate duplicates Z: 21 21.797 1.952 0.681 0.913 1.000 0.700 CA 1.051 21 residues pruned to eliminate duplicates Z: 18 17.067 1.900 0.859 0.531 0.941 0.647 CB 1.207 18 residues pruned to eliminate duplicates Z: 19 37.915 2.094 1.199 0.916 0.944 0.222 CA 1.451 19 residues pruned to eliminate duplicates Z: 61 39.678 2.006 0.681 0.665 0.967 0.617 CA 1.348 61 residues pruned to eliminate duplicates Z: 13 20.377 2.030 0.804 0.927 0.917 0.833 CA 1.228 13 residues pruned to eliminate duplicates Z: 20 20.776 2.050 0.671 0.880 0.842 0.737 CA 1.198 20 residues pruned to eliminate duplicates Z: 19 21.273 2.101 0.425 0.902 0.889 0.667 CA 1.344 19 residues pruned to eliminate duplicates Z: 8 5.500 1.698 0.287 0.454 0.857 0.714 CB 1.163 8 residues pruned to eliminate duplicates Z: 20 22.996 1.960 0.592 0.890 0.895 0.421 CA 1.360 20 residues pruned to eliminate duplicates Z: 26 15.011 1.801 0.843 0.348 0.880 0.680 CB 1.212 26 residues pruned to eliminate duplicates Z: 6 7.144 1.662 0.514 0.523 1.000 0.600 CB 1.241 7 residues pruned to eliminate duplicates Z: 14 19.802 1.910 0.410 0.921 1.000 0.923 CA 1.435 14 residues pruned to eliminate duplicates Z: 12 15.102 1.608 0.818 0.888 1.000 0.364 CA 1.122 11 residues pruned to eliminate duplicates Z: 63 42.107 2.031 0.625 0.663 0.968 0.597 CB 1.440 63 residues pruned to eliminate duplicates Z: 7 3.691 1.666 -0.138 0.630 0.833 0.667 CB 1.113 Z: 23 17.918 1.969 0.564 0.583 0.955 0.591 CB 1.200 23 residues pruned to eliminate duplicates Z: 36 22.264 1.851 0.459 0.632 0.943 0.600 CB 1.305 36 residues pruned to eliminate duplicates Z: 12 9.860 1.610 0.726 0.893 0.909 0.909 CA 0.845 12 residues pruned to eliminate duplicates Z: 7 3.465 1.633 0.491 0.271 0.833 0.333 CB 0.905 7 residues pruned to eliminate duplicates Z: 11 21.156 2.143 0.719 0.723 1.000 0.800 CA 1.484 11 residues pruned to eliminate duplicates Z: 7 7.755 1.597 0.857 0.567 0.833 0.667 CA 1.201 7 residues pruned to eliminate duplicates Z: 19 31.485 2.114 0.921 0.925 0.944 0.444 CA 1.358 19 residues pruned to eliminate duplicates Z: 20 12.450 1.827 0.511 0.404 0.842 0.579 CA 1.359 20 residues pruned to eliminate duplicates Z: 32 23.553 1.880 0.676 0.664 0.903 0.581 CB 1.277 32 residues pruned to eliminate duplicates Z: 6 7.055 1.826 0.555 0.667 0.800 0.800 N 1.190 Z: 39 30.905 2.054 0.856 0.589 0.974 0.605 CA 1.240 39 residues pruned to eliminate duplicates Z: 18 17.082 1.916 0.412 0.887 1.000 0.882 CA 1.105 18 residues pruned to eliminate duplicates Z: 11 11.607 1.722 0.441 0.917 1.000 0.800 CA 1.045 11 residues pruned to eliminate duplicates Z: 8 3.738 1.404 0.748 0.216 0.714 0.286 C 1.126 Z: 22 25.830 2.019 0.942 0.623 1.000 0.810 CA 1.280 22 residues pruned to eliminate duplicates Z: 17 15.316 1.782 0.588 0.923 1.000 0.625 CB 0.951 Z: 13 5.246 1.539 0.510 0.403 0.750 0.500 CB 0.963 14 residues pruned to eliminate duplicates Z: 6 3.343 1.501 0.227 0.378 0.800 0.800 CB 1.156 Z: 9 5.724 1.707 0.035 0.667 0.875 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 63 41.889 2.012 0.726 0.661 0.935 0.565 CB 1.411 73 residues pruned to eliminate duplicates Z: 49 33.411 1.996 0.654 0.579 1.000 0.604 CA 1.354 49 residues pruned to eliminate duplicates Z: 19 14.128 1.737 0.644 0.909 0.944 0.611 CB 0.877 19 residues pruned to eliminate duplicates Z: 19 31.190 2.168 0.872 0.934 0.944 0.556 CA 1.337 19 residues pruned to eliminate duplicates Z: 60 43.558 2.123 0.824 0.629 0.949 0.627 CA 1.366 61 residues pruned to eliminate duplicates Z: 76 48.395 2.080 0.802 0.662 0.920 0.587 CA 1.394 76 residues pruned to eliminate duplicates Z: 6 4.358 1.693 -0.181 0.766 1.000 0.600 CB 1.111 5 residues pruned to eliminate duplicates Z: 13 24.481 2.129 0.884 0.936 0.917 0.750 CA 1.338 13 residues pruned to eliminate duplicates Z: 6 7.596 1.788 0.314 0.696 1.000 0.400 CB 1.210 Z: 52 37.180 2.004 0.773 0.579 0.922 0.608 CA 1.474 52 residues pruned to eliminate duplicates Z: 12 8.798 1.555 0.504 0.857 1.000 0.636 CA 0.836 12 residues pruned to eliminate duplicates Z: 9 6.852 1.740 0.251 0.626 0.875 0.625 CA 1.129 9 residues pruned to eliminate duplicates Z: 38 41.636 2.112 0.931 0.743 0.973 0.838 CA 1.388 38 residues pruned to eliminate duplicates Z: 64 41.857 2.001 0.684 0.653 0.968 0.603 CB 1.402 63 residues pruned to eliminate duplicates Z: 16 11.359 1.702 0.871 0.558 0.933 0.467 CA 0.932 16 residues pruned to eliminate duplicates Z: 18 29.001 2.010 0.949 0.889 1.000 0.471 CA 1.293 18 residues pruned to eliminate duplicates Z: 12 11.432 1.778 1.008 0.434 0.818 0.455 CA 1.263 12 residues pruned to eliminate duplicates Z: 6 6.382 1.721 0.462 0.814 1.000 1.000 CA 0.864 6 residues pruned to eliminate duplicates Z: 20 25.540 2.048 0.605 0.902 1.000 0.842 CA 1.272 20 residues pruned to eliminate duplicates Z: 6 2.967 1.321 0.965 0.555 0.800 0.800 CB 0.605 Z: 8 3.910 1.461 0.369 0.323 0.714 0.429 CA 1.257 Z: 74 43.580 2.030 0.666 0.622 0.945 0.534 CA 1.422 73 residues pruned to eliminate duplicates Z: 62 38.870 2.072 0.784 0.642 0.902 0.590 CA 1.308 62 residues pruned to eliminate duplicates Z: 10 5.611 1.664 0.458 0.382 0.778 0.556 CB 1.123 Z: 19 27.606 2.100 0.720 0.888 0.944 0.444 CA 1.374 19 residues pruned to eliminate duplicates Z: 17 4.874 1.483 0.516 0.242 0.750 0.438 CB 0.974 Z: 61 38.713 2.084 0.698 0.654 0.950 0.633 CA 1.288 61 residues pruned to eliminate duplicates Z: 6 3.314 1.712 -0.023 0.474 1.000 0.400 CA 0.910 6 residues pruned to eliminate duplicates Z: 62 39.212 2.064 0.810 0.593 0.934 0.639 CA 1.315 62 residues pruned to eliminate duplicates Z: 40 16.094 1.678 0.681 0.595 0.897 0.590 CB 0.930 31 residues pruned to eliminate duplicates Z: 17 15.237 1.747 0.751 0.930 1.000 0.562 CB 0.870 17 residues pruned to eliminate duplicates Z: 48 32.779 2.041 0.704 0.568 0.894 0.596 CB 1.440 48 residues pruned to eliminate duplicates Z: 13 13.811 1.962 0.351 0.820 1.000 0.917 CA 1.140 13 residues pruned to eliminate duplicates Z: 11 11.251 1.676 0.506 0.915 1.000 0.900 CA 0.996 11 residues pruned to eliminate duplicates Z: 11 14.980 1.696 0.864 0.936 1.000 0.900 CA 1.043 12 residues pruned to eliminate duplicates Z: 12 10.211 1.740 0.117 0.909 1.000 0.909 CB 1.125 12 residues pruned to eliminate duplicates Z: 29 26.207 1.990 0.781 0.547 1.000 0.607 CA 1.335 29 residues pruned to eliminate duplicates Z: 7 7.449 2.008 0.590 0.555 0.833 0.667 CA 1.083 Z: 28 27.116 2.081 0.702 0.591 0.963 0.556 CB 1.402 28 residues pruned to eliminate duplicates Z: 12 2.727 1.526 0.403 0.212 0.545 0.273 N 0.989 Z: 17 23.539 2.049 0.699 0.914 1.000 0.938 CA 1.195 17 residues pruned to eliminate duplicates Z: 18 26.913 2.042 0.855 0.924 0.941 0.529 CA 1.286 18 residues pruned to eliminate duplicates Z: 47 29.938 1.981 0.717 0.576 0.891 0.652 CB 1.353 47 residues pruned to eliminate duplicates Z: 8 7.010 1.705 0.727 0.866 1.000 0.857 CB 0.659 8 residues pruned to eliminate duplicates Z: 8 5.464 1.443 0.450 0.464 1.000 0.857 CB 1.023 Z: 7 3.040 1.583 0.041 0.403 0.667 0.167 CB 1.252 Z: 20 23.209 1.997 0.661 0.902 1.000 0.684 CA 1.145 20 residues pruned to eliminate duplicates Z: 18 16.701 1.954 0.430 0.866 0.941 0.824 CA 1.128 18 residues pruned to eliminate duplicates Z: 18 26.478 1.952 0.835 0.884 1.000 0.647 CA 1.295 18 residues pruned to eliminate duplicates Z: 19 23.263 1.992 0.947 0.850 0.778 0.333 CA 1.347 19 residues pruned to eliminate duplicates Z: 11 7.822 1.683 0.274 0.940 1.000 0.900 CA 0.801 11 residues pruned to eliminate duplicates Z: 20 29.790 2.064 0.921 0.937 0.947 0.421 CA 1.266 20 residues pruned to eliminate duplicates Z: 9 12.673 1.844 0.646 0.719 1.000 0.875 CB 1.211 9 residues pruned to eliminate duplicates Z: 10 11.850 1.738 0.900 0.920 0.889 0.444 CA 0.948 10 residues pruned to eliminate duplicates Z: 9 2.049 1.373 0.321 0.356 0.500 0.500 CB 0.933 Z: 38 29.206 1.977 0.693 0.606 0.919 0.676 CB 1.411 38 residues pruned to eliminate duplicates Z: 10 10.858 1.696 0.582 0.530 0.889 0.778 N 1.474 18 residues pruned to eliminate duplicates Z: 16 12.173 1.772 0.726 0.929 0.933 0.600 CB 0.770 16 residues pruned to eliminate duplicates Z: 10 14.485 1.956 1.151 0.619 0.889 0.667 CA 1.154 10 residues pruned to eliminate duplicates Z: 20 26.482 2.056 0.679 0.920 0.947 0.579 CA 1.308 20 residues pruned to eliminate duplicates Z: 11 16.588 2.073 0.545 0.676 1.000 0.800 CB 1.393 11 residues pruned to eliminate duplicates Z: 7 3.428 1.367 0.652 0.398 0.833 0.833 C 0.828 Z: 6 2.768 1.188 0.977 0.399 0.800 0.600 CB 0.732 6 residues pruned to eliminate duplicates Z: 14 13.410 1.855 0.721 0.853 1.000 0.769 CA 0.861 14 residues pruned to eliminate duplicates Z: 19 11.813 1.771 0.686 0.460 0.889 0.611 CB 1.092 19 residues pruned to eliminate duplicates Z: 8 8.183 1.805 0.409 0.481 1.000 0.571 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 3.969 1.463 0.442 0.451 0.833 0.667 N 0.969 Z: 18 20.072 1.915 0.757 0.894 0.941 0.882 CA 1.103 18 residues pruned to eliminate duplicates Z: 77 48.419 2.090 0.757 0.634 0.921 0.632 CA 1.448 77 residues pruned to eliminate duplicates Z: 10 3.328 1.365 0.405 0.439 0.889 0.667 CA 0.693 8 residues pruned to eliminate duplicates Z: 16 12.391 1.702 0.588 0.871 1.000 0.533 CB 0.863 16 residues pruned to eliminate duplicates Z: 9 7.445 1.671 0.626 0.883 1.000 0.875 CB 0.701 9 residues pruned to eliminate duplicates Z: 11 8.395 1.580 0.603 0.908 1.000 0.700 CA 0.744 11 residues pruned to eliminate duplicates Z: 11 7.545 1.721 0.184 0.590 0.900 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 76 44.472 2.043 0.830 0.583 0.920 0.613 CA 1.378 76 residues pruned to eliminate duplicates Z: 20 19.257 1.931 0.790 0.553 1.000 0.684 CA 1.214 20 residues pruned to eliminate duplicates Z: 10 5.231 1.767 0.178 0.439 0.889 0.667 CB 1.004 11 residues pruned to eliminate duplicates Z: 12 3.743 1.539 -0.057 0.491 0.909 0.636 CB 0.863 6 residues pruned to eliminate duplicates Z: 11 9.308 1.618 0.477 0.790 1.000 0.700 CA 0.954 11 residues pruned to eliminate duplicates Z: 9 13.083 1.990 0.411 0.911 1.000 0.750 CA 1.167 9 residues pruned to eliminate duplicates Z: 30 14.607 1.754 0.675 0.607 0.897 0.483 CB 0.930 69 residues pruned to eliminate duplicates Z: 60 38.452 2.035 0.756 0.653 0.915 0.644 CA 1.327 60 residues pruned to eliminate duplicates Z: 8 3.772 1.503 0.224 0.483 1.000 0.857 CB 0.788 Z: 59 40.290 2.011 0.784 0.639 0.931 0.569 CA 1.391 59 residues pruned to eliminate duplicates Z: 20 23.170 2.058 0.586 0.916 1.000 0.895 CA 1.150 20 residues pruned to eliminate duplicates Z: 62 36.739 2.031 0.783 0.604 0.902 0.607 CA 1.305 68 residues pruned to eliminate duplicates Z: 76 46.201 2.012 0.846 0.667 0.920 0.733 CB 1.338 76 residues pruned to eliminate duplicates Z: 17 16.779 1.848 0.945 0.503 0.875 0.688 CA 1.329 17 residues pruned to eliminate duplicates Z: 15 17.276 1.915 0.779 0.646 0.929 0.714 CB 1.274 15 residues pruned to eliminate duplicates Z: 13 21.177 2.009 0.410 0.937 1.000 0.917 CA 1.503 13 residues pruned to eliminate duplicates Z: 48 29.463 1.964 0.630 0.614 0.915 0.617 CA 1.316 48 residues pruned to eliminate duplicates Z: 6 4.579 1.161 0.480 0.758 1.000 0.800 N 0.947 Z: 14 6.154 1.544 0.284 0.411 0.923 0.462 CB 1.023 Z: 9 7.415 1.704 0.497 0.396 0.875 0.750 CB 1.311 9 residues pruned to eliminate duplicates Z: 6 5.100 1.421 0.673 0.463 1.000 0.600 N 0.997 Z: 9 6.878 1.701 0.786 0.361 0.750 0.625 CB 1.240 7 residues pruned to eliminate duplicates Z: 7 5.745 1.712 0.453 0.873 1.000 0.333 CB 0.687 Z: 9 4.506 1.774 0.923 0.397 0.625 0.625 CB 0.833 9 residues pruned to eliminate duplicates Z: 19 14.011 1.801 0.906 0.481 0.889 0.500 CB 1.103 19 residues pruned to eliminate duplicates Z: 63 41.532 2.015 0.673 0.672 0.952 0.581 CB 1.403 63 residues pruned to eliminate duplicates Z: 6 2.493 1.449 0.231 0.381 1.000 0.800 CB 0.709 Z: 20 19.020 1.729 0.889 0.912 1.000 0.579 CB 0.946 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.390 1.622 1.005 0.306 1.000 0.600 CA 0.749 Z: 6 5.304 1.547 0.715 0.412 1.000 1.000 CA 0.980 5 residues pruned to eliminate duplicates Z: 6 3.531 1.415 1.163 0.315 0.800 0.400 CA 0.791 Z: 10 12.090 1.790 0.677 0.555 0.889 0.778 CA 1.431 10 residues pruned to eliminate duplicates Z: 10 14.476 1.848 0.603 0.618 1.000 0.667 CA 1.456 10 residues pruned to eliminate duplicates Z: 9 12.991 1.889 0.603 0.609 1.000 0.875 CA 1.368 9 residues pruned to eliminate duplicates Z: 11 11.620 1.838 0.497 0.590 0.900 0.700 CA 1.362 11 residues pruned to eliminate duplicates Z: 12 14.390 1.724 0.713 0.540 1.000 0.727 CA 1.412 11 residues pruned to eliminate duplicates Z: 9 9.052 1.610 0.659 0.616 1.000 0.625 CA 1.074 10 residues pruned to eliminate duplicates Z: 8 8.879 1.573 0.635 0.769 0.857 0.571 CA 1.200 8 residues pruned to eliminate duplicates Z: 60 44.826 2.120 0.788 0.643 0.966 0.576 CA 1.395 60 residues pruned to eliminate duplicates Z: 61 46.014 2.117 0.905 0.666 0.950 0.617 CA 1.329 61 residues pruned to eliminate duplicates Z: 13 12.521 2.011 0.972 0.755 0.833 0.333 CA 0.871 13 residues pruned to eliminate duplicates Z: 61 41.401 2.107 0.839 0.630 0.917 0.717 CA 1.332 61 residues pruned to eliminate duplicates Z: 28 26.388 2.011 0.864 0.590 1.000 0.593 CA 1.243 28 residues pruned to eliminate duplicates Z: 22 14.708 1.793 0.640 0.523 0.905 0.476 CA 1.180 22 residues pruned to eliminate duplicates Z: 20 13.239 1.788 0.690 0.599 0.895 0.684 CA 1.022 14 residues pruned to eliminate duplicates Z: 13 18.669 2.048 0.702 0.901 1.000 0.667 CA 1.103 13 residues pruned to eliminate duplicates Z: 15 12.593 1.874 0.739 0.658 0.929 0.571 CA 0.961 15 residues pruned to eliminate duplicates Z: 62 38.846 2.071 0.803 0.619 0.951 0.639 CA 1.252 62 residues pruned to eliminate duplicates Z: 73 42.530 2.040 0.798 0.580 0.931 0.542 CA 1.360 70 residues pruned to eliminate duplicates Z: 17 13.563 1.897 0.532 0.739 0.938 0.625 CA 1.004 17 residues pruned to eliminate duplicates Z: 26 18.730 1.962 0.534 0.545 0.960 0.560 CB 1.240 26 residues pruned to eliminate duplicates Z: 23 18.464 1.980 0.627 0.580 0.955 0.318 CA 1.185 23 residues pruned to eliminate duplicates Z: 62 43.242 2.100 0.772 0.623 0.967 0.607 CA 1.370 62 residues pruned to eliminate duplicates Z: 25 16.683 1.974 0.574 0.501 0.917 0.500 CB 1.195 25 residues pruned to eliminate duplicates Z: 45 24.720 1.952 0.769 0.509 0.864 0.409 CB 1.239 45 residues pruned to eliminate duplicates Z: 68 40.156 2.025 0.806 0.611 0.955 0.642 CA 1.264 68 residues pruned to eliminate duplicates Z: 73 35.874 2.017 0.714 0.524 0.917 0.597 CA 1.302 73 residues pruned to eliminate duplicates Z: 61 45.602 2.104 0.856 0.670 0.950 0.633 CA 1.356 61 residues pruned to eliminate duplicates Z: 72 43.717 2.067 0.863 0.608 0.901 0.592 CA 1.348 72 residues pruned to eliminate duplicates Z: 49 45.085 2.135 0.879 0.633 0.979 0.688 CA 1.463 49 residues pruned to eliminate duplicates Z: 60 44.912 2.124 0.866 0.658 0.949 0.695 CA 1.342 60 residues pruned to eliminate duplicates Z: 60 44.751 2.125 0.890 0.639 0.932 0.729 CA 1.366 60 residues pruned to eliminate duplicates Z: 48 38.634 2.122 0.789 0.623 0.936 0.723 CA 1.412 48 residues pruned to eliminate duplicates Z: 62 44.756 2.075 0.859 0.673 0.934 0.672 CA 1.355 62 residues pruned to eliminate duplicates Z: 41 40.849 2.085 0.996 0.723 0.925 0.700 CA 1.372 41 residues pruned to eliminate duplicates Z: 57 44.509 2.074 0.898 0.662 0.911 0.554 CA 1.428 57 residues pruned to eliminate duplicates Z: 109 59.734 2.072 0.858 0.619 0.935 0.583 CB 1.426 109 residues pruned to eliminate duplicates Z: 47 40.522 2.150 0.902 0.662 0.913 0.717 CA 1.377 47 residues pruned to eliminate duplicates Z: 49 37.184 2.099 0.740 0.608 0.958 0.688 CA 1.383 49 residues pruned to eliminate duplicates Z: 62 45.713 2.112 0.875 0.670 0.918 0.574 CA 1.376 62 residues pruned to eliminate duplicates Z: 48 42.010 2.133 0.846 0.640 0.936 0.574 CA 1.458 48 residues pruned to eliminate duplicates Z: 59 46.751 2.127 0.919 0.684 0.931 0.603 CA 1.364 59 residues pruned to eliminate duplicates Z: 47 37.787 2.115 0.809 0.642 0.913 0.674 CA 1.396 47 residues pruned to eliminate duplicates Z: 61 42.729 2.106 0.816 0.649 0.917 0.617 CA 1.369 61 residues pruned to eliminate duplicates Z: 62 45.397 2.114 0.860 0.656 0.934 0.639 CA 1.369 62 residues pruned to eliminate duplicates Z: 58 44.694 2.110 0.849 0.673 0.965 0.649 CA 1.340 58 residues pruned to eliminate duplicates Z: 58 44.468 2.094 0.921 0.671 0.930 0.667 CA 1.344 58 residues pruned to eliminate duplicates Z: 48 40.039 2.111 0.834 0.641 0.936 0.660 CA 1.412 48 residues pruned to eliminate duplicates Z: 147 61.885 2.065 0.802 0.611 0.911 0.589 CA 1.360 147 residues pruned to eliminate duplicates Z: 61 48.757 2.135 0.886 0.666 0.983 0.717 CA 1.364 61 residues pruned to eliminate duplicates Z: 48 37.402 2.114 0.827 0.649 0.894 0.638 CA 1.376 48 residues pruned to eliminate duplicates Z: 62 41.775 2.099 0.760 0.644 0.951 0.607 CA 1.331 62 residues pruned to eliminate duplicates Z: 58 41.869 2.080 0.843 0.652 0.912 0.632 CA 1.377 58 residues pruned to eliminate duplicates Z: 61 42.850 2.099 0.841 0.644 0.933 0.617 CA 1.341 61 residues pruned to eliminate duplicates Z: 62 43.775 2.087 0.869 0.634 0.934 0.574 CA 1.356 62 residues pruned to eliminate duplicates Z: 61 44.042 2.120 0.825 0.654 0.933 0.717 CA 1.364 61 residues pruned to eliminate duplicates Z: 75 48.426 2.071 0.857 0.627 0.946 0.635 CA 1.373 75 residues pruned to eliminate duplicates Z: 140 70.745 2.084 0.854 0.650 0.950 0.691 CA 1.423 140 residues pruned to eliminate duplicates Z: 125 59.774 2.085 0.789 0.636 0.903 0.589 CA 1.403 125 residues pruned to eliminate duplicates Z: 38 40.673 2.129 0.931 0.699 0.973 0.676 CA 1.395 38 residues pruned to eliminate duplicates Z: 43 32.486 2.032 0.841 0.610 0.857 0.643 CA 1.408 43 residues pruned to eliminate duplicates Z: 78 46.576 2.041 0.868 0.600 0.922 0.610 CA 1.373 78 residues pruned to eliminate duplicates Z: 140 69.153 2.091 0.854 0.637 0.935 0.640 CA 1.424 140 residues pruned to eliminate duplicates Z: 38 32.844 2.091 0.732 0.636 0.919 0.676 CA 1.428 38 residues pruned to eliminate duplicates Z: 9 5.987 1.942 0.583 0.486 0.625 0.625 CA 1.118 9 residues pruned to eliminate duplicates Z: 6 2.902 1.574 0.642 0.388 0.800 0.400 CB 0.707 Z: 79 53.286 2.074 0.866 0.655 0.936 0.590 CA 1.442 79 residues pruned to eliminate duplicates Z: 49 29.443 1.962 0.732 0.552 0.875 0.583 CA 1.358 55 residues pruned to eliminate duplicates Z: 74 46.774 2.078 0.804 0.600 0.945 0.589 CA 1.405 74 residues pruned to eliminate duplicates Z: 129 61.478 2.063 0.825 0.600 0.922 0.625 CA 1.423 129 residues pruned to eliminate duplicates Z: 33 26.187 1.968 0.681 0.585 0.906 0.562 CB 1.423 33 residues pruned to eliminate duplicates Z: 103 52.851 2.069 0.828 0.593 0.892 0.539 CA 1.419 103 residues pruned to eliminate duplicates Z: 140 69.424 2.088 0.856 0.635 0.942 0.626 CA 1.420 140 residues pruned to eliminate duplicates Z: 16 11.345 1.804 0.525 0.472 0.867 0.467 CB 1.264 16 residues pruned to eliminate duplicates Z: 50 25.479 1.888 0.594 0.492 0.898 0.469 CB 1.358 50 residues pruned to eliminate duplicates Z: 32 27.418 1.984 0.796 0.613 0.968 0.613 CB 1.283 32 residues pruned to eliminate duplicates Z: 40 23.467 1.964 0.807 0.531 0.795 0.487 CB 1.293 40 residues pruned to eliminate duplicates Z: 33 20.926 1.955 0.620 0.526 0.875 0.469 CB 1.301 33 residues pruned to eliminate duplicates Z: 77 55.226 2.077 0.813 0.670 0.961 0.737 CA 1.497 77 residues pruned to eliminate duplicates Z: 78 53.879 2.063 0.845 0.637 0.974 0.662 CA 1.456 78 residues pruned to eliminate duplicates Z: 87 55.593 2.092 0.822 0.630 0.942 0.570 CA 1.477 87 residues pruned to eliminate duplicates Z: 29 30.727 2.082 0.837 0.675 0.964 0.643 CB 1.341 29 residues pruned to eliminate duplicates Z: 87 55.754 2.073 0.854 0.634 0.930 0.640 CA 1.484 87 residues pruned to eliminate duplicates Z: 87 54.095 2.080 0.813 0.631 0.942 0.663 CA 1.452 87 residues pruned to eliminate duplicates Z: 43 30.623 2.003 0.747 0.591 0.952 0.619 CB 1.300 43 residues pruned to eliminate duplicates Z: 65 52.557 2.120 0.865 0.697 0.984 0.734 CA 1.410 65 residues pruned to eliminate duplicates Z: 76 47.401 2.074 0.754 0.644 0.933 0.667 CA 1.409 76 residues pruned to eliminate duplicates Z: 78 50.079 2.075 0.778 0.637 0.961 0.662 CA 1.416 78 residues pruned to eliminate duplicates Z: 40 28.068 2.036 0.595 0.596 0.949 0.641 CB 1.330 40 residues pruned to eliminate duplicates Z: 32 27.477 1.978 0.680 0.638 0.935 0.581 CB 1.395 32 residues pruned to eliminate duplicates Z: 81 50.417 2.037 0.823 0.620 0.950 0.700 CA 1.427 81 residues pruned to eliminate duplicates Z: 41 21.479 1.917 0.658 0.521 0.850 0.575 CB 1.231 41 residues pruned to eliminate duplicates Z: 82 49.485 2.066 0.773 0.610 0.914 0.642 CA 1.480 82 residues pruned to eliminate duplicates Z: 46 32.092 2.028 0.806 0.583 0.911 0.533 CB 1.324 46 residues pruned to eliminate duplicates Z: 80 52.538 2.080 0.887 0.624 0.937 0.658 CA 1.430 80 residues pruned to eliminate duplicates Z: 78 49.795 2.073 0.798 0.627 0.935 0.623 CA 1.446 78 residues pruned to eliminate duplicates Z: 33 20.142 1.926 0.684 0.556 0.875 0.531 CB 1.188 33 residues pruned to eliminate duplicates Z: 82 48.460 2.035 0.847 0.611 0.926 0.679 CA 1.392 82 residues pruned to eliminate duplicates Z: 47 43.644 2.130 0.866 0.643 0.957 0.783 CA 1.481 47 residues pruned to eliminate duplicates Z: 76 47.089 2.101 0.835 0.649 0.867 0.653 CA 1.416 76 residues pruned to eliminate duplicates Z: 76 52.388 2.085 0.788 0.623 0.973 0.627 CA 1.485 76 residues pruned to eliminate duplicates Z: 46 35.837 2.012 0.841 0.592 0.933 0.578 CB 1.414 46 residues pruned to eliminate duplicates Z: 46 46.499 2.161 0.965 0.642 0.978 0.711 CA 1.462 46 residues pruned to eliminate duplicates Z: 78 51.422 2.072 0.827 0.635 0.935 0.623 CA 1.459 78 residues pruned to eliminate duplicates Z: 67 47.525 2.088 0.884 0.678 0.924 0.773 CA 1.365 67 residues pruned to eliminate duplicates Z: 65 46.253 2.040 0.752 0.623 0.953 0.578 CB 1.511 65 residues pruned to eliminate duplicates Z: 78 42.851 2.022 0.706 0.606 0.909 0.558 CA 1.408 78 residues pruned to eliminate duplicates Z: 75 48.209 2.058 0.772 0.650 0.919 0.595 CA 1.454 75 residues pruned to eliminate duplicates Z: 67 45.516 2.054 0.742 0.686 0.939 0.636 CA 1.407 67 residues pruned to eliminate duplicates Z: 77 47.534 2.047 0.821 0.618 0.921 0.605 CA 1.421 77 residues pruned to eliminate duplicates Z: 113 64.002 2.062 0.810 0.671 0.955 0.589 CA 1.448 197 residues pruned to eliminate duplicates Z: 77 53.678 2.090 0.828 0.656 0.947 0.645 CA 1.472 77 residues pruned to eliminate duplicates Z: 151 68.424 2.084 0.815 0.637 0.907 0.600 CA 1.432 151 residues pruned to eliminate duplicates Z: 86 56.216 2.093 0.895 0.638 0.906 0.659 CA 1.491 96 residues pruned to eliminate duplicates Z: 19 29.164 2.118 0.954 0.909 0.889 0.556 CA 1.327 19 residues pruned to eliminate duplicates Z: 72 52.035 2.021 0.984 0.638 0.915 0.507 CA 1.478 72 residues pruned to eliminate duplicates Z: 69 49.791 2.045 0.862 0.635 0.985 0.515 CB 1.419 69 residues pruned to eliminate duplicates Z: 75 56.503 2.108 0.907 0.664 0.946 0.595 CA 1.484 77 residues pruned to eliminate duplicates Z: 21 27.902 2.009 0.889 0.876 0.900 0.350 CA 1.328 21 residues pruned to eliminate duplicates Z: 33 36.795 2.112 1.025 0.730 0.938 0.625 CA 1.319 33 residues pruned to eliminate duplicates Z: 78 53.656 2.076 0.844 0.646 0.948 0.571 CA 1.470 78 residues pruned to eliminate duplicates Z: 34 38.365 2.079 0.959 0.715 0.939 0.667 CA 1.437 34 residues pruned to eliminate duplicates Z: 79 50.463 2.065 0.824 0.627 0.897 0.577 CA 1.500 79 residues pruned to eliminate duplicates Z: 88 51.848 2.065 0.805 0.616 0.897 0.575 CA 1.491 88 residues pruned to eliminate duplicates Z: 77 52.389 2.071 0.818 0.628 0.961 0.579 CA 1.473 77 residues pruned to eliminate duplicates Z: 48 42.313 2.119 0.897 0.648 0.936 0.617 CA 1.428 48 residues pruned to eliminate duplicates Z: 61 43.411 2.076 0.806 0.652 0.917 0.600 CB 1.415 61 residues pruned to eliminate duplicates Z: 63 46.594 2.088 0.862 0.672 0.903 0.597 CA 1.437 63 residues pruned to eliminate duplicates Z: 81 53.621 2.054 0.908 0.614 0.938 0.575 CA 1.464 81 residues pruned to eliminate duplicates Z: 75 51.872 2.080 0.832 0.642 0.946 0.635 CA 1.465 75 residues pruned to eliminate duplicates Z: 86 50.869 2.021 0.891 0.606 0.906 0.612 CA 1.441 86 residues pruned to eliminate duplicates Z: 78 52.972 2.075 0.831 0.656 0.948 0.636 CA 1.449 78 residues pruned to eliminate duplicates Z: 75 51.783 2.099 0.756 0.654 0.959 0.689 CA 1.474 75 residues pruned to eliminate duplicates Z: 77 56.659 2.091 0.866 0.655 0.974 0.618 CA 1.482 77 residues pruned to eliminate duplicates Z: 101 61.268 2.053 0.882 0.678 0.960 0.660 CA 1.402 101 residues pruned to eliminate duplicates Z: 66 51.005 2.110 0.880 0.685 0.938 0.677 CA 1.433 66 residues pruned to eliminate duplicates Z: 66 51.986 2.111 0.923 0.687 0.938 0.677 CA 1.426 66 residues pruned to eliminate duplicates Z: 84 50.211 2.034 0.872 0.634 0.892 0.675 CA 1.432 84 residues pruned to eliminate duplicates Z: 15 23.688 2.072 1.012 0.557 1.000 0.857 CA 1.436 15 residues pruned to eliminate duplicates Z: 76 49.177 2.073 0.869 0.635 0.867 0.600 CA 1.490 76 residues pruned to eliminate duplicates Z: 41 50.424 2.134 1.210 0.698 0.950 0.675 CA 1.486 41 residues pruned to eliminate duplicates Z: 6 3.539 1.530 0.816 0.382 0.800 0.600 N 0.807 6 residues pruned to eliminate duplicates Z: 31 23.799 1.830 0.862 0.726 0.967 0.600 CB 1.075 31 residues pruned to eliminate duplicates Z: 19 26.884 2.010 1.212 0.558 0.889 0.778 CA 1.515 10 residues pruned to eliminate duplicates Z: 30 20.603 1.864 0.850 0.761 0.862 0.586 CB 1.021 50 residues pruned to eliminate duplicates Z: 42 29.741 1.922 0.673 0.630 0.951 0.659 CB 1.344 Z: 15 20.235 1.866 0.646 0.917 0.929 0.571 CB 1.339 15 residues pruned to eliminate duplicates Z: 64 43.060 2.022 0.722 0.657 0.952 0.587 CA 1.414 30 residues pruned to eliminate duplicates Z: 14 21.539 1.932 0.639 0.881 1.000 0.462 CB 1.366 14 residues pruned to eliminate duplicates Z: 63 46.308 2.040 0.720 0.651 1.000 0.613 CB 1.457 64 residues pruned to eliminate duplicates Z: 15 23.350 1.903 0.719 0.929 1.000 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 29 25.432 2.070 0.650 0.571 0.929 0.464 CB 1.415 29 residues pruned to eliminate duplicates Z: 58 40.777 2.029 0.623 0.680 0.982 0.632 CA 1.415 58 residues pruned to eliminate duplicates Z: 65 43.149 1.989 0.750 0.620 0.969 0.484 CA 1.428 65 residues pruned to eliminate duplicates Z: 62 40.275 2.037 0.690 0.626 0.951 0.656 CA 1.400 62 residues pruned to eliminate duplicates Z: 30 28.899 1.978 0.690 0.619 0.966 0.517 CB 1.486 30 residues pruned to eliminate duplicates Z: 63 41.227 2.037 0.630 0.634 0.968 0.661 CA 1.437 63 residues pruned to eliminate duplicates Z: 61 47.750 2.042 0.742 0.687 1.000 0.683 CA 1.460 62 residues pruned to eliminate duplicates Z: 6 3.622 1.892 0.303 0.388 0.800 0.200 CB 0.925 6 residues pruned to eliminate duplicates Z: 64 37.768 2.011 0.641 0.619 0.905 0.540 CA 1.424 64 residues pruned to eliminate duplicates Z: 32 23.934 1.982 0.662 0.553 0.903 0.419 CB 1.371 32 residues pruned to eliminate duplicates Z: 38 35.515 2.051 0.703 0.681 1.000 0.757 CA 1.415 38 residues pruned to eliminate duplicates Z: 31 25.946 2.012 0.554 0.615 0.967 0.600 CB 1.406 31 residues pruned to eliminate duplicates Z: 30 26.133 1.959 0.622 0.639 1.000 0.448 CB 1.340 30 residues pruned to eliminate duplicates Z: 39 29.754 2.062 0.462 0.677 0.974 0.632 CA 1.397 39 residues pruned to eliminate duplicates Z: 61 43.691 2.066 0.707 0.650 0.967 0.683 CA 1.440 60 residues pruned to eliminate duplicates Z: 21 23.323 2.012 0.488 0.820 1.000 0.750 CA 1.320 21 residues pruned to eliminate duplicates Z: 42 30.834 2.055 0.614 0.628 0.927 0.659 CA 1.389 42 residues pruned to eliminate duplicates Z: 63 41.243 2.035 0.715 0.648 0.903 0.597 CA 1.448 63 residues pruned to eliminate duplicates Z: 33 30.376 2.060 0.653 0.721 0.969 0.656 CA 1.333 33 residues pruned to eliminate duplicates Z: 58 45.114 2.071 0.750 0.672 0.965 0.614 CA 1.458 58 residues pruned to eliminate duplicates Z: 61 44.360 2.055 0.659 0.674 0.967 0.600 CB 1.481 61 residues pruned to eliminate duplicates Z: 63 38.630 2.028 0.674 0.653 0.903 0.484 CA 1.388 63 residues pruned to eliminate duplicates Z: 63 43.514 2.031 0.707 0.639 0.968 0.629 CB 1.446 63 residues pruned to eliminate duplicates Z: 61 41.082 2.073 0.702 0.649 0.917 0.633 CA 1.428 61 residues pruned to eliminate duplicates Z: 32 30.923 2.069 0.701 0.723 0.968 0.613 CA 1.333 32 residues pruned to eliminate duplicates Z: 63 40.572 2.027 0.642 0.674 0.935 0.516 CB 1.410 63 residues pruned to eliminate duplicates Z: 64 43.996 2.021 0.746 0.649 0.968 0.587 CB 1.412 64 residues pruned to eliminate duplicates Z: 61 43.849 2.079 0.653 0.660 0.967 0.550 CA 1.469 61 residues pruned to eliminate duplicates Z: 62 44.375 2.055 0.759 0.652 0.951 0.590 CA 1.435 62 residues pruned to eliminate duplicates Z: 47 31.761 1.975 0.602 0.626 0.935 0.478 CA 1.406 47 residues pruned to eliminate duplicates Z: 48 31.734 2.012 0.628 0.576 0.936 0.468 CA 1.403 48 residues pruned to eliminate duplicates Z: 63 43.130 2.029 0.681 0.656 0.968 0.532 CB 1.435 63 residues pruned to eliminate duplicates Z: 46 38.296 2.081 0.632 0.720 0.933 0.511 CB 1.477 46 residues pruned to eliminate duplicates Z: 63 43.661 2.036 0.741 0.650 0.952 0.597 CB 1.430 63 residues pruned to eliminate duplicates Z: 61 42.022 2.072 0.709 0.653 0.917 0.617 CB 1.449 61 residues pruned to eliminate duplicates Z: 34 26.624 2.019 0.605 0.666 0.939 0.576 CA 1.306 34 residues pruned to eliminate duplicates Z: 56 43.403 2.084 0.653 0.679 0.964 0.582 CA 1.496 56 residues pruned to eliminate duplicates Z: 36 25.887 1.972 0.611 0.651 0.914 0.571 CA 1.309 36 residues pruned to eliminate duplicates Z: 47 32.576 2.074 0.555 0.607 0.957 0.609 CA 1.406 47 residues pruned to eliminate duplicates Z: 32 31.467 2.067 0.710 0.723 0.935 0.677 CA 1.398 32 residues pruned to eliminate duplicates Z: 62 43.774 2.065 0.659 0.663 0.967 0.574 CA 1.454 62 residues pruned to eliminate duplicates Z: 59 42.855 2.084 0.670 0.640 0.948 0.586 CB 1.496 60 residues pruned to eliminate duplicates Z: 6 4.155 1.401 0.894 0.372 1.000 0.400 CA 0.803 6 residues pruned to eliminate duplicates Z: 41 36.223 2.046 0.711 0.645 1.000 0.625 CA 1.428 41 residues pruned to eliminate duplicates Z: 47 38.047 2.091 0.732 0.606 0.957 0.522 CA 1.464 46 residues pruned to eliminate duplicates Z: 9 10.109 1.809 0.540 0.639 1.000 0.375 CA 1.126 11 residues pruned to eliminate duplicates Z: 9 6.120 1.691 0.267 0.587 0.750 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 7 7.941 1.890 0.317 0.643 1.000 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 9 10.191 1.761 0.651 0.559 1.000 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 7 7.881 1.843 0.625 0.693 0.833 0.333 CA 1.081 7 residues pruned to eliminate duplicates Z: 10 9.381 1.785 0.583 0.480 0.889 0.333 CB 1.270 10 residues pruned to eliminate duplicates Z: 11 11.610 1.679 0.722 0.552 1.000 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 7 7.844 1.754 0.471 0.741 1.000 0.667 CB 1.000 8 residues pruned to eliminate duplicates Z: 6 7.434 1.799 0.687 0.557 1.000 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 9 8.833 1.669 0.593 0.569 1.000 0.750 CA 1.099 9 residues pruned to eliminate duplicates Z: 7 9.819 1.750 0.661 0.828 1.000 0.833 CA 1.038 7 residues pruned to eliminate duplicates Z: 8 8.635 1.702 0.640 0.783 0.857 0.714 CA 1.063 7 residues pruned to eliminate duplicates Z: 9 4.872 1.538 0.351 0.658 0.750 0.375 CA 0.954 8 residues pruned to eliminate duplicates Z: 6 4.307 1.562 1.105 0.398 0.800 0.600 CA 0.815 6 residues pruned to eliminate duplicates Z: 17 14.896 1.845 0.707 0.508 0.875 0.375 CA 1.341 17 residues pruned to eliminate duplicates Z: 11 20.024 2.161 0.639 0.693 1.000 0.700 CB 1.499 12 residues pruned to eliminate duplicates Z: 6 6.034 1.720 1.313 0.338 1.000 0.600 CA 0.810 6 residues pruned to eliminate duplicates Z: 12 16.624 2.030 0.844 0.597 0.909 0.455 CB 1.342 12 residues pruned to eliminate duplicates Z: 11 18.550 2.102 0.653 0.660 1.000 0.800 CA 1.456 11 residues pruned to eliminate duplicates Z: 12 16.016 2.031 0.686 0.636 0.909 0.636 CB 1.365 12 residues pruned to eliminate duplicates 300 residues left after pruning, divided into chains as follows: A: 13 B: 8 C: 6 D: 19 E: 149 F: 9 G: 11 H: 74 I: 11 CC for partial structure against native data = 39.11 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.356, Connect. = 0.711 for dens.mod. cycle 1 = 0.306, Contrast = 0.412, Connect. = 0.733 for dens.mod. cycle 2 = 0.307, Contrast = 0.519, Connect. = 0.773 for dens.mod. cycle 3 = 0.307, Contrast = 0.522, Connect. = 0.774 for dens.mod. cycle 4 = 0.307, Contrast = 0.536, Connect. = 0.777 for dens.mod. cycle 5 = 0.307, Contrast = 0.538, Connect. = 0.778 for dens.mod. cycle 6 = 0.307, Contrast = 0.545, Connect. = 0.779 for dens.mod. cycle 7 = 0.307, Contrast = 0.547, Connect. = 0.780 for dens.mod. cycle 8 = 0.307, Contrast = 0.550, Connect. = 0.781 for dens.mod. cycle 9 = 0.307, Contrast = 0.551, Connect. = 0.782 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.32 - 3.43 - 3.00 - 2.73 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.647 0.715 0.711 0.700 0.723 0.711 0.713 0.695 0.620 0.606 0.826 0.885 0.901 0.883 0.911 0.901 0.904 0.898 0.841 0.815 N 2377 2396 2347 2352 2428 2405 2376 2442 2270 2281 Estimated mean FOM = 0.685 Pseudo-free CC = 69.01 % Best trace (cycle 1 with CC 45.10%) was saved as ./1vk8-2.0-parrot-hancs/1vk8-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 2.4 - FFTs and peak-searches 19.5 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1196.5 - Tripeptide search 7334.5 - Chain tracing 0.0 - NCS analysis 9.0 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 19:08:16 Total time: 8562.60 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 143.55 Used memory is bytes: 3034872