null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:30:15 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: ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.ins Phases from ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.phi Native data from ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.hkl Listing output to ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.lst Phases output to ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.phs Poly-Ala trace output to ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: H 3 2 Allowed origin shift code: 10 28431 Reflections read from file ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.phi 28431 Reflections read from file ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.hkl 28431 Unique data, highest resolution = 2.001 Angstroms Anisotropic scaling: intensities multiplied by -0.000024h^2 -0.000024k^2 +0.000279l^2 +0.000000kl +0.000000hl -0.000024hk 14 Reflections with d > 2.201 and 0 in range 2.201 > d > 2.001 added Density sharpening factor set to 0.75 Fourier grid = 512 x 512 x 18 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.717 = 0.275, Contrast = 0.096, Connect. = 0.607 for dens.mod. cycle 1 = 0.283, Contrast = 0.238, Connect. = 0.630 for dens.mod. cycle 2 = 0.297, Contrast = 0.394, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.485, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.615, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2003 peaks > 0.5 sigma used to seed fragment search Space for about 464 unique residues taking solvent into account 415 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 92 46.275 1.977 0.819 0.521 0.956 0.615 CB 1.382 B: 41 37.087 2.057 0.931 0.578 0.975 0.650 CB 1.404 41 residues pruned to eliminate duplicates C: 31 16.212 1.872 0.488 0.526 0.767 0.433 CB 1.351 31 residues pruned to eliminate duplicates D: 17 21.891 1.942 0.776 0.869 0.875 0.750 CB 1.324 17 residues pruned to eliminate duplicates E: 14 23.234 2.034 0.703 0.913 1.000 0.615 CB 1.317 F: 17 18.354 1.945 0.611 0.709 0.938 0.812 CA 1.293 G: 18 24.167 1.975 0.763 0.830 0.882 0.706 CB 1.435 18 residues pruned to eliminate duplicates H: 13 22.742 2.045 0.906 0.882 1.000 0.917 CB 1.219 13 residues pruned to eliminate duplicates I: 6 4.452 1.419 0.754 0.551 0.600 0.200 CA 1.269 J: 10 20.472 1.962 1.061 0.888 1.000 0.778 CB 1.215 10 residues pruned to eliminate duplicates K: 12 14.726 1.837 0.622 0.866 0.909 0.818 CA 1.200 L: 12 22.162 1.849 0.914 0.872 1.000 0.636 CB 1.375 12 residues pruned to eliminate duplicates M: 14 20.178 2.010 0.677 0.930 0.846 0.615 CB 1.372 14 residues pruned to eliminate duplicates N: 9 15.283 1.996 0.823 0.846 1.000 0.625 CB 1.104 9 residues pruned to eliminate duplicates O: 17 21.710 1.954 0.618 0.951 1.000 1.000 CB 1.183 P: 10 20.418 1.945 0.870 0.886 1.000 0.667 CB 1.350 10 residues pruned to eliminate duplicates Q: 8 5.583 1.881 0.913 0.419 0.714 0.286 CB 0.893 R: 13 29.674 2.042 0.995 0.858 1.000 0.750 CB 1.548 13 residues pruned to eliminate duplicates S: 13 4.474 1.494 0.055 0.501 0.750 0.333 CB 1.091 T: 8 10.929 1.852 0.300 0.817 0.857 0.571 CA 1.519 8 residues pruned to eliminate duplicates U: 22 22.353 1.890 0.793 0.651 0.952 0.762 CB 1.313 14 residues pruned to eliminate duplicates V: 26 25.875 1.918 1.041 0.710 0.920 0.680 CB 1.187 18 residues pruned to eliminate duplicates W: 89 48.752 2.015 0.792 0.561 0.977 0.659 CB 1.388 91 residues pruned to eliminate duplicates X: 18 18.501 1.982 0.475 0.820 0.882 0.647 CB 1.317 18 residues pruned to eliminate duplicates Y: 9 14.826 1.930 0.941 0.625 0.875 0.500 CB 1.421 Z: 8 8.823 1.745 0.442 0.758 0.857 0.429 CB 1.229 8 residues pruned to eliminate duplicates Z: 16 21.952 2.041 0.572 0.804 0.933 0.733 CB 1.452 16 residues pruned to eliminate duplicates Z: 85 45.878 2.023 0.740 0.553 0.976 0.643 CB 1.383 85 residues pruned to eliminate duplicates Z: 29 26.288 1.960 0.677 0.629 0.893 0.643 CB 1.499 29 residues pruned to eliminate duplicates Z: 9 15.286 1.886 0.935 0.886 1.000 0.750 CB 1.068 Z: 6 10.744 1.853 0.886 0.769 0.800 0.600 CA 1.354 Z: 11 17.610 1.974 0.538 0.892 1.000 0.900 CB 1.319 11 residues pruned to eliminate duplicates Z: 11 14.480 1.950 0.331 0.917 0.900 0.700 CA 1.383 11 residues pruned to eliminate duplicates Z: 19 20.624 1.855 0.725 0.850 0.944 0.833 CB 1.191 19 residues pruned to eliminate duplicates Z: 27 25.040 2.000 0.463 0.666 1.000 0.846 CA 1.439 27 residues pruned to eliminate duplicates Z: 14 12.694 1.932 0.652 0.577 0.769 0.462 CA 1.331 16 residues pruned to eliminate duplicates Z: 15 18.203 1.911 0.750 0.515 1.000 0.429 CA 1.433 13 residues pruned to eliminate duplicates Z: 14 14.882 1.810 0.504 0.850 0.923 0.769 CA 1.217 Z: 16 11.710 1.709 0.543 0.406 0.867 0.533 CA 1.459 6 residues pruned to eliminate duplicates Z: 20 24.027 1.849 0.929 0.876 0.947 0.842 CB 1.185 20 residues pruned to eliminate duplicates Z: 17 21.342 1.983 0.439 0.861 0.938 0.688 CB 1.466 17 residues pruned to eliminate duplicates Z: 8 8.588 1.765 0.162 0.852 0.857 0.429 CA 1.366 8 residues pruned to eliminate duplicates Z: 13 20.205 1.906 0.996 0.844 0.917 0.750 CB 1.244 12 residues pruned to eliminate duplicates Z: 13 15.238 1.823 0.551 0.885 1.000 0.750 CB 1.124 13 residues pruned to eliminate duplicates Z: 7 9.223 1.653 1.001 0.605 1.000 0.667 CA 1.029 7 residues pruned to eliminate duplicates Z: 14 13.465 1.910 0.656 0.572 0.769 0.692 CA 1.432 14 residues pruned to eliminate duplicates Z: 12 21.328 1.935 0.967 0.900 1.000 0.727 CB 1.207 13 residues pruned to eliminate duplicates Z: 89 47.025 1.991 0.761 0.538 0.966 0.670 CB 1.426 89 residues pruned to eliminate duplicates Z: 14 14.450 1.931 0.147 0.908 1.000 0.846 CB 1.285 14 residues pruned to eliminate duplicates Z: 17 21.226 1.936 0.726 0.919 1.000 0.750 CB 1.119 17 residues pruned to eliminate duplicates Z: 11 13.876 1.935 0.527 0.877 0.900 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 10 11.292 1.807 0.242 0.834 0.889 0.556 CA 1.415 Z: 16 11.413 1.867 0.623 0.412 0.933 0.600 CB 1.142 Z: 10 17.818 1.823 1.065 0.807 1.000 0.667 CB 1.207 9 residues pruned to eliminate duplicates Z: 15 18.542 1.760 0.847 0.829 1.000 0.643 CB 1.147 14 residues pruned to eliminate duplicates Z: 18 21.302 1.887 0.820 0.893 0.941 0.824 CB 1.148 18 residues pruned to eliminate duplicates Z: 15 8.711 1.738 0.380 0.577 0.857 0.714 CB 1.051 13 residues pruned to eliminate duplicates Z: 13 21.435 2.037 0.762 0.887 1.000 0.750 CB 1.244 13 residues pruned to eliminate duplicates Z: 18 19.182 1.854 0.548 0.878 0.941 0.765 CB 1.250 18 residues pruned to eliminate duplicates Z: 9 9.108 1.939 0.520 0.412 1.000 0.375 CB 1.198 9 residues pruned to eliminate duplicates Z: 9 7.165 1.816 0.606 0.374 0.875 0.625 CA 1.136 Z: 13 19.001 2.028 0.740 0.579 1.000 0.583 CB 1.440 13 residues pruned to eliminate duplicates Z: 13 21.426 1.931 0.833 0.897 1.000 0.500 CB 1.251 12 residues pruned to eliminate duplicates Z: 15 19.789 1.864 0.718 0.887 0.929 0.714 CB 1.283 15 residues pruned to eliminate duplicates Z: 17 18.986 1.836 0.891 0.904 1.000 0.812 CB 0.974 17 residues pruned to eliminate duplicates Z: 12 18.326 1.895 0.780 0.909 0.909 0.727 CB 1.279 13 residues pruned to eliminate duplicates Z: 8 7.073 1.869 0.388 0.501 0.857 0.714 CB 1.201 9 residues pruned to eliminate duplicates Z: 8 8.292 1.929 0.187 0.554 0.857 0.714 CB 1.516 8 residues pruned to eliminate duplicates Z: 18 22.767 1.973 0.663 0.839 0.882 0.765 CB 1.425 18 residues pruned to eliminate duplicates Z: 8 5.119 1.642 0.314 0.609 0.857 0.857 N 0.944 Z: 9 5.954 1.633 0.471 0.466 0.750 0.375 CA 1.210 7 residues pruned to eliminate duplicates Z: 91 47.924 1.997 0.828 0.543 0.967 0.644 CB 1.372 91 residues pruned to eliminate duplicates Z: 9 3.993 1.787 0.487 0.288 0.750 0.375 CB 0.899 Z: 12 14.923 1.790 0.744 0.606 0.909 0.545 N 1.433 12 residues pruned to eliminate duplicates Z: 10 10.780 1.699 0.308 0.884 1.000 0.889 CB 1.168 10 residues pruned to eliminate duplicates Z: 11 8.841 1.521 0.594 0.511 0.900 0.600 O 1.267 Z: 16 12.030 1.821 0.650 0.491 0.800 0.533 CB 1.304 16 residues pruned to eliminate duplicates Z: 13 14.827 1.869 0.598 0.905 1.000 0.917 CA 1.020 13 residues pruned to eliminate duplicates Z: 15 19.034 1.608 0.973 0.922 1.000 0.429 CA 1.128 14 residues pruned to eliminate duplicates Z: 35 22.215 1.927 0.754 0.529 0.882 0.588 CA 1.241 36 residues pruned to eliminate duplicates Z: 13 20.621 1.777 0.957 0.896 1.000 0.667 CB 1.226 13 residues pruned to eliminate duplicates Z: 18 26.358 1.886 1.106 0.940 1.000 0.588 CB 1.118 18 residues pruned to eliminate duplicates Z: 10 18.912 1.967 0.724 0.926 1.000 0.778 CB 1.303 10 residues pruned to eliminate duplicates Z: 16 10.142 1.734 0.552 0.400 1.000 0.733 CB 1.081 16 residues pruned to eliminate duplicates Z: 16 17.763 1.711 0.900 0.767 1.000 0.667 CB 1.113 16 residues pruned to eliminate duplicates Z: 27 16.616 1.793 0.786 0.492 0.808 0.500 CB 1.269 22 residues pruned to eliminate duplicates Z: 49 31.707 1.891 0.811 0.555 0.979 0.771 CB 1.294 56 residues pruned to eliminate duplicates Z: 15 15.115 1.775 0.477 0.825 1.000 0.857 CA 1.163 15 residues pruned to eliminate duplicates Z: 9 15.414 1.786 1.104 0.881 1.000 0.625 CA 1.050 9 residues pruned to eliminate duplicates Z: 8 4.099 1.740 0.575 0.359 0.714 0.714 CA 0.922 8 residues pruned to eliminate duplicates Z: 13 7.405 1.676 0.545 0.487 0.833 0.333 CB 1.004 13 residues pruned to eliminate duplicates Z: 18 22.691 1.887 0.890 0.931 0.941 0.941 CB 1.145 18 residues pruned to eliminate duplicates Z: 16 24.806 2.061 0.615 0.867 1.000 0.600 CB 1.408 16 residues pruned to eliminate duplicates Z: 6 5.482 1.368 0.392 0.764 1.000 1.000 CB 1.018 6 residues pruned to eliminate duplicates Z: 8 12.619 2.012 0.525 0.653 0.857 0.571 CB 1.573 8 residues pruned to eliminate duplicates Z: 6 3.030 1.596 0.009 0.624 0.800 0.600 CB 0.936 Z: 10 23.106 1.989 1.091 0.914 1.000 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 10 11.989 1.784 0.383 0.872 1.000 0.889 CA 1.180 10 residues pruned to eliminate duplicates Z: 12 14.227 1.812 0.514 0.885 1.000 0.727 CB 1.128 12 residues pruned to eliminate duplicates Z: 9 7.177 1.891 0.404 0.409 0.875 0.875 CB 1.202 9 residues pruned to eliminate duplicates Z: 8 11.736 1.895 0.744 0.458 1.000 0.857 CB 1.401 8 residues pruned to eliminate duplicates Z: 9 16.158 1.733 1.188 0.768 1.000 1.000 CB 1.187 Z: 12 12.969 1.828 0.781 0.577 0.909 0.455 CB 1.227 10 residues pruned to eliminate duplicates Z: 11 11.868 1.800 0.404 0.891 1.000 1.000 CB 1.068 14 residues pruned to eliminate duplicates Z: 9 7.784 1.883 0.354 0.448 0.875 0.375 CA 1.301 6 residues pruned to eliminate duplicates Z: 17 24.912 1.963 0.841 0.863 0.875 0.875 CA 1.444 17 residues pruned to eliminate duplicates Z: 14 19.230 1.968 0.513 0.922 1.000 0.692 CB 1.260 14 residues pruned to eliminate duplicates Z: 13 24.950 2.048 1.014 0.892 1.000 0.667 CB 1.255 13 residues pruned to eliminate duplicates Z: 10 13.370 1.678 0.442 0.845 1.000 0.778 CA 1.370 10 residues pruned to eliminate duplicates Z: 35 20.191 1.868 0.806 0.590 0.941 0.618 CB 1.001 35 residues pruned to eliminate duplicates Z: 16 22.096 1.990 0.526 0.839 1.000 0.800 CB 1.404 16 residues pruned to eliminate duplicates Z: 43 24.705 1.881 0.817 0.513 0.905 0.571 CB 1.217 43 residues pruned to eliminate duplicates Z: 6 3.916 1.726 -0.083 0.645 0.800 0.600 C 1.207 Z: 87 48.918 2.009 0.838 0.541 0.977 0.698 CB 1.405 87 residues pruned to eliminate duplicates Z: 17 22.848 1.889 0.900 0.915 0.938 0.688 CB 1.200 17 residues pruned to eliminate duplicates Z: 15 26.748 1.967 0.782 0.871 1.000 0.643 CB 1.488 15 residues pruned to eliminate duplicates Z: 105 47.974 1.988 0.764 0.531 0.962 0.654 CB 1.353 121 residues pruned to eliminate duplicates Z: 15 17.357 1.878 0.911 0.659 0.929 0.786 CB 1.201 Z: 13 21.042 2.040 0.737 0.893 1.000 0.750 CB 1.231 13 residues pruned to eliminate duplicates Z: 29 22.271 1.921 0.504 0.618 0.893 0.714 CB 1.460 29 residues pruned to eliminate duplicates Z: 51 35.840 2.022 0.766 0.568 0.900 0.660 CB 1.477 51 residues pruned to eliminate duplicates Z: 16 17.633 1.750 0.824 0.861 0.933 0.600 CB 1.122 15 residues pruned to eliminate duplicates Z: 20 15.760 1.822 0.715 0.675 0.842 0.474 CB 1.170 20 residues pruned to eliminate duplicates Z: 17 27.675 1.889 1.212 0.936 1.000 0.875 CB 1.153 17 residues pruned to eliminate duplicates Z: 13 7.959 1.845 0.434 0.413 0.833 0.583 CB 1.141 9 residues pruned to eliminate duplicates Z: 15 18.169 1.878 0.800 0.863 1.000 0.643 CB 1.054 15 residues pruned to eliminate duplicates Z: 12 17.487 1.915 0.608 0.909 1.000 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 10 8.495 1.780 -0.001 0.886 1.000 0.889 CB 1.149 10 residues pruned to eliminate duplicates Z: 8 7.793 1.791 0.063 0.879 0.857 0.714 CA 1.309 8 residues pruned to eliminate duplicates Z: 7 7.749 1.701 0.878 0.559 0.833 0.333 CA 1.123 9 residues pruned to eliminate duplicates Z: 11 9.790 1.686 0.290 0.861 1.000 0.800 CA 1.046 11 residues pruned to eliminate duplicates Z: 8 7.487 1.755 0.630 0.677 0.714 0.571 CB 1.176 Z: 10 18.643 1.975 0.615 0.914 1.000 0.889 CA 1.377 10 residues pruned to eliminate duplicates Z: 12 11.954 1.651 1.109 0.532 1.000 0.818 CA 1.004 12 residues pruned to eliminate duplicates Z: 7 4.500 1.478 0.137 0.558 0.833 0.667 CB 1.240 Z: 7 4.431 1.439 0.300 0.870 1.000 0.833 CB 0.706 Z: 9 15.539 1.791 1.046 0.896 0.875 0.875 CB 1.227 10 residues pruned to eliminate duplicates Z: 12 18.189 1.945 0.767 0.883 0.909 0.545 CB 1.270 12 residues pruned to eliminate duplicates Z: 17 21.421 1.927 0.829 0.918 1.000 0.812 CB 1.071 17 residues pruned to eliminate duplicates Z: 28 27.511 1.971 0.610 0.635 1.000 0.741 CB 1.470 28 residues pruned to eliminate duplicates Z: 11 15.089 1.835 0.614 0.920 1.000 1.000 CA 1.134 11 residues pruned to eliminate duplicates Z: 7 3.857 1.347 0.580 0.483 0.667 0.500 N 1.129 7 residues pruned to eliminate duplicates Z: 6 4.685 1.418 0.821 0.387 1.000 0.400 CA 0.914 Z: 8 19.091 2.075 0.727 0.897 1.000 1.000 CA 1.442 8 residues pruned to eliminate duplicates Z: 79 43.600 1.998 0.669 0.553 0.987 0.705 CB 1.423 79 residues pruned to eliminate duplicates Z: 10 18.072 1.938 0.856 0.890 1.000 0.889 CA 1.205 10 residues pruned to eliminate duplicates Z: 9 7.806 1.646 0.345 0.839 0.750 0.500 C 1.241 9 residues pruned to eliminate duplicates Z: 14 9.453 1.852 0.750 0.499 0.692 0.462 CB 1.170 14 residues pruned to eliminate duplicates Z: 12 20.994 1.945 1.176 0.888 0.909 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 76 46.995 2.039 0.781 0.551 0.973 0.800 CB 1.461 76 residues pruned to eliminate duplicates Z: 11 7.743 1.534 0.520 0.511 1.000 0.600 CB 1.039 6 residues pruned to eliminate duplicates Z: 17 10.966 1.750 0.684 0.465 0.812 0.438 CB 1.187 17 residues pruned to eliminate duplicates Z: 8 4.309 1.326 0.819 0.333 0.857 0.429 O 0.946 Z: 12 11.122 1.828 0.511 0.557 0.909 0.545 CA 1.264 12 residues pruned to eliminate duplicates Z: 9 12.932 1.740 0.346 0.875 1.000 0.750 CA 1.420 9 residues pruned to eliminate duplicates Z: 13 19.506 1.939 0.874 0.895 0.917 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 7 6.243 1.561 0.346 0.659 0.833 0.833 CA 1.255 Z: 13 18.961 1.911 0.877 0.896 0.917 0.667 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 8.515 1.779 0.611 0.575 0.900 0.700 CB 0.971 7 residues pruned to eliminate duplicates Z: 10 12.183 1.818 0.588 0.886 1.000 0.667 CB 1.015 12 residues pruned to eliminate duplicates Z: 9 5.240 1.578 0.618 0.365 0.750 0.625 CB 1.119 Z: 6 9.386 1.701 1.357 0.579 1.000 0.400 CA 0.970 6 residues pruned to eliminate duplicates Z: 8 7.212 1.806 0.084 0.852 1.000 0.714 CB 1.030 8 residues pruned to eliminate duplicates Z: 6 2.134 1.555 0.205 0.519 0.600 0.400 CB 0.833 Z: 8 7.296 1.660 0.580 0.531 1.000 0.857 CB 1.020 6 residues pruned to eliminate duplicates Z: 6 5.865 1.718 -0.094 0.754 1.000 0.600 N 1.344 Z: 6 2.091 1.556 0.165 0.298 0.600 0.600 CB 1.078 Z: 64 35.689 1.997 0.710 0.484 0.952 0.635 CB 1.405 64 residues pruned to eliminate duplicates Z: 14 14.216 1.717 0.816 0.904 0.846 0.615 CB 1.064 14 residues pruned to eliminate duplicates Z: 10 3.313 1.506 0.449 0.438 0.889 0.444 CB 0.607 Z: 10 12.369 1.871 1.085 0.882 0.778 0.556 CB 0.983 10 residues pruned to eliminate duplicates Z: 8 6.907 1.767 -0.177 0.746 1.000 0.571 C 1.442 6 residues pruned to eliminate duplicates Z: 9 3.942 1.419 0.156 0.304 0.875 0.375 C 1.209 Z: 7 8.120 1.746 0.398 0.695 0.833 0.500 CB 1.363 8 residues pruned to eliminate duplicates Z: 7 2.679 1.431 0.219 0.392 0.833 0.500 CB 0.843 6 residues pruned to eliminate duplicates Z: 25 24.643 1.901 0.818 0.747 0.958 0.542 CB 1.218 25 residues pruned to eliminate duplicates Z: 89 47.623 1.999 0.806 0.536 0.977 0.648 CB 1.388 89 residues pruned to eliminate duplicates Z: 25 15.318 1.669 0.478 0.591 0.958 0.833 CB 1.212 20 residues pruned to eliminate duplicates Z: 16 21.850 1.928 0.691 0.925 1.000 0.867 CB 1.214 16 residues pruned to eliminate duplicates Z: 8 4.765 1.515 0.042 0.876 1.000 1.000 CB 0.829 7 residues pruned to eliminate duplicates Z: 13 13.890 1.948 0.748 0.395 0.917 0.667 CA 1.436 13 residues pruned to eliminate duplicates Z: 38 28.892 1.903 0.780 0.595 0.946 0.703 CB 1.354 31 residues pruned to eliminate duplicates Z: 19 20.554 2.025 0.922 0.442 0.944 0.556 CB 1.400 19 residues pruned to eliminate duplicates Z: 12 10.289 1.744 0.464 0.761 0.909 0.636 CA 1.060 12 residues pruned to eliminate duplicates Z: 9 7.958 1.640 0.700 0.464 0.875 0.625 CA 1.196 9 residues pruned to eliminate duplicates Z: 6 4.009 1.552 0.237 0.432 0.800 0.400 CB 1.253 5 residues pruned to eliminate duplicates Z: 15 16.760 1.929 0.507 0.849 1.000 0.786 CB 1.142 15 residues pruned to eliminate duplicates Z: 6 6.895 1.649 0.757 0.694 0.800 0.800 CB 1.115 6 residues pruned to eliminate duplicates Z: 36 24.641 1.924 0.788 0.508 0.914 0.657 CB 1.314 36 residues pruned to eliminate duplicates Z: 15 12.725 1.783 0.639 0.476 0.929 0.714 CB 1.284 15 residues pruned to eliminate duplicates Z: 7 4.215 1.411 0.193 0.599 0.833 0.667 O 1.115 Z: 8 11.985 1.899 0.449 0.719 1.000 0.857 CB 1.351 8 residues pruned to eliminate duplicates Z: 8 5.137 1.584 0.245 0.505 0.857 0.571 O 1.143 Z: 29 24.672 1.923 1.128 0.643 0.964 0.536 CB 1.034 29 residues pruned to eliminate duplicates Z: 14 4.856 1.751 0.348 0.317 0.769 0.462 CB 0.909 Z: 11 5.654 1.513 0.350 0.596 0.800 0.700 CB 0.998 11 residues pruned to eliminate duplicates Z: 11 8.946 1.550 0.401 0.876 0.900 0.800 CA 1.051 11 residues pruned to eliminate duplicates Z: 15 18.474 1.991 0.804 0.604 0.929 0.643 CB 1.341 16 residues pruned to eliminate duplicates Z: 7 8.959 1.702 0.630 0.494 1.000 0.667 O 1.327 9 residues pruned to eliminate duplicates Z: 12 11.732 1.830 0.460 0.727 0.909 0.818 CB 1.187 12 residues pruned to eliminate duplicates Z: 8 5.113 1.643 0.096 0.628 0.714 0.571 O 1.332 6 residues pruned to eliminate duplicates Z: 15 15.057 1.844 0.711 0.505 0.857 0.643 CA 1.480 15 residues pruned to eliminate duplicates Z: 17 6.860 1.764 0.233 0.415 0.812 0.625 CB 1.061 17 residues pruned to eliminate duplicates Z: 9 9.563 1.773 0.685 0.365 1.000 0.625 CA 1.308 9 residues pruned to eliminate duplicates Z: 25 20.321 1.916 0.715 0.531 0.917 0.458 CA 1.335 26 residues pruned to eliminate duplicates 6 1.696 1.212 0.490 0.281 0.800 0.600 CB 0.673 ? Z: 41 31.880 1.969 0.846 0.596 0.950 0.600 CB 1.332 41 residues pruned to eliminate duplicates Z: 8 8.121 1.683 0.408 0.871 0.857 0.714 CB 1.102 8 residues pruned to eliminate duplicates Z: 18 22.941 1.907 0.808 0.920 0.941 0.941 CB 1.207 18 residues pruned to eliminate duplicates Z: 87 49.594 2.012 0.785 0.565 0.977 0.721 CB 1.431 87 residues pruned to eliminate duplicates Z: 6 3.526 1.551 0.366 0.465 1.000 0.800 CB 0.772 6 residues pruned to eliminate duplicates Z: 15 9.225 1.716 0.476 0.468 0.786 0.643 CB 1.280 15 residues pruned to eliminate duplicates Z: 6 4.609 1.648 0.567 0.451 0.800 0.600 CA 1.049 Z: 8 4.437 1.333 0.432 0.481 0.857 0.571 CB 1.045 Z: 11 7.534 1.618 0.267 0.585 0.900 0.800 CA 1.190 11 residues pruned to eliminate duplicates Z: 18 21.532 1.907 0.512 0.884 1.000 0.824 CB 1.309 18 residues pruned to eliminate duplicates Z: 9 5.938 1.397 0.411 0.902 1.000 1.000 CB 0.759 8 residues pruned to eliminate duplicates 7 1.323 1.431 -0.103 0.481 0.500 0.333 CB 0.858 ? Z: 10 8.181 1.736 0.530 0.470 0.889 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 13 16.900 1.924 0.632 0.592 0.917 0.583 CA 1.553 13 residues pruned to eliminate duplicates 8 1.342 1.247 0.268 0.280 0.571 0.286 CB 0.720 ? Z: 6 2.910 1.292 0.546 0.473 0.800 0.400 CA 0.837 Z: 54 38.301 2.035 0.778 0.545 1.000 0.736 CB 1.392 54 residues pruned to eliminate duplicates Z: 10 10.139 1.662 0.719 0.617 1.000 0.889 CA 1.059 10 residues pruned to eliminate duplicates Z: 20 17.201 1.874 0.907 0.603 0.842 0.632 CB 1.189 20 residues pruned to eliminate duplicates Z: 21 18.584 1.763 0.911 0.596 0.950 0.500 CB 1.185 33 residues pruned to eliminate duplicates Z: 9 5.110 1.438 0.373 0.587 0.875 0.750 CB 0.962 Z: 7 3.573 1.532 0.110 0.408 1.000 0.667 CB 0.945 Z: 8 8.985 1.778 0.555 0.835 0.857 0.714 CB 1.073 8 residues pruned to eliminate duplicates Z: 18 23.091 1.886 0.607 0.938 1.000 1.000 CB 1.285 18 residues pruned to eliminate duplicates Z: 48 25.689 1.902 0.710 0.510 0.894 0.574 CB 1.277 48 residues pruned to eliminate duplicates Z: 6 7.668 1.638 0.536 0.685 1.000 0.800 CB 1.151 7 1.912 1.376 0.115 0.250 0.667 0.667 CB 1.018 ? Z: 8 7.083 1.468 0.433 0.883 1.000 0.857 CB 0.920 9 residues pruned to eliminate duplicates Z: 29 20.035 1.823 0.965 0.630 1.000 0.714 CB 0.935 29 residues pruned to eliminate duplicates Z: 34 18.695 1.818 0.460 0.529 0.939 0.697 CB 1.269 37 residues pruned to eliminate duplicates Z: 8 5.202 1.726 0.119 0.541 0.857 0.714 CB 1.141 8 residues pruned to eliminate duplicates 6 1.474 1.451 -0.015 0.436 0.600 0.400 CB 0.822 ? Z: 9 7.314 1.517 0.441 0.498 0.875 0.500 CA 1.354 8 residues pruned to eliminate duplicates Z: 8 6.559 1.506 0.235 0.901 1.000 1.000 CB 0.951 8 residues pruned to eliminate duplicates Z: 7 4.986 1.695 0.428 0.514 0.833 0.667 CB 0.996 Z: 32 27.510 1.949 0.831 0.629 0.968 0.742 CB 1.267 32 residues pruned to eliminate duplicates Z: 10 11.622 1.668 0.661 0.653 0.889 0.778 C 1.364 10 residues pruned to eliminate duplicates Z: 13 10.716 1.906 0.375 0.385 0.917 0.583 CA 1.454 13 residues pruned to eliminate duplicates Z: 12 11.425 1.872 0.639 0.459 0.909 0.455 CB 1.287 11 residues pruned to eliminate duplicates Z: 12 8.556 1.659 0.556 0.536 0.818 0.545 CA 1.179 12 residues pruned to eliminate duplicates Z: 20 13.934 1.776 1.027 0.582 0.895 0.684 CB 0.917 20 residues pruned to eliminate duplicates 6 1.794 1.324 0.235 0.286 0.600 0.400 CA 1.041 ? Z: 9 11.851 1.886 0.510 0.904 1.000 0.500 CB 1.048 9 residues pruned to eliminate duplicates 347 residues left after pruning, divided into chains as follows: A: 21 B: 16 C: 27 D: 22 E: 55 F: 7 G: 111 H: 26 I: 12 J: 41 K: 9 CC for partial structure against native data = 40.74 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.413, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1945 peaks > 0.5 sigma used to seed fragment search Space for about 464 unique residues taking solvent into account 424 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 87 51.758 2.165 0.747 0.525 0.930 0.593 CB 1.547 B: 87 58.296 2.172 0.821 0.546 0.965 0.686 CB 1.574 87 residues pruned to eliminate duplicates C: 21 27.691 1.965 0.775 0.829 0.950 0.600 CA 1.406 21 residues pruned to eliminate duplicates D: 18 23.214 1.979 0.506 0.928 1.000 0.824 CB 1.323 E: 35 38.408 2.094 0.851 0.581 0.971 0.559 CB 1.620 35 residues pruned to eliminate duplicates F: 60 47.544 2.177 0.714 0.531 0.983 0.712 CB 1.637 60 residues pruned to eliminate duplicates G: 92 52.970 2.136 0.720 0.530 0.989 0.681 CB 1.484 92 residues pruned to eliminate duplicates H: 16 39.099 2.194 0.942 0.903 1.000 0.867 CB 1.688 16 residues pruned to eliminate duplicates I: 10 18.930 2.162 0.463 0.916 1.000 0.778 CB 1.408 10 residues pruned to eliminate duplicates J: 19 28.377 2.108 0.664 0.866 0.944 0.722 CB 1.478 19 residues pruned to eliminate duplicates K: 12 20.405 2.007 0.840 0.903 0.909 0.545 CA 1.306 L: 10 19.372 2.170 0.628 0.902 0.889 0.778 CA 1.466 10 residues pruned to eliminate duplicates M: 12 17.707 2.025 0.649 0.920 0.818 0.727 CB 1.377 12 residues pruned to eliminate duplicates N: 7 16.309 2.113 0.421 0.853 1.000 0.833 CA 1.640 7 residues pruned to eliminate duplicates O: 13 16.140 1.937 0.804 0.862 0.833 0.667 CA 1.175 13 residues pruned to eliminate duplicates P: 14 26.196 2.132 0.658 0.917 0.923 0.846 CB 1.571 Q: 13 18.084 2.129 0.640 0.644 0.917 0.667 CB 1.426 R: 18 38.023 2.207 0.989 0.880 0.941 0.941 CB 1.617 18 residues pruned to eliminate duplicates S: 22 22.499 2.098 0.538 0.666 0.905 0.714 CB 1.443 21 residues pruned to eliminate duplicates T: 18 25.746 2.032 0.671 0.912 0.882 0.765 CB 1.477 18 residues pruned to eliminate duplicates U: 11 15.245 1.857 0.528 0.854 1.000 0.800 CA 1.255 V: 10 21.264 2.207 0.738 0.897 0.889 0.778 CA 1.487 10 residues pruned to eliminate duplicates W: 11 18.050 2.008 0.597 0.889 0.900 0.700 CA 1.423 11 residues pruned to eliminate duplicates X: 40 36.462 2.155 0.726 0.568 0.974 0.692 CA 1.509 11 residues pruned to eliminate duplicates Y: 10 11.471 1.841 0.324 0.736 0.889 0.778 CA 1.429 Z: 19 31.838 2.131 0.687 0.892 0.944 0.722 CB 1.587 19 residues pruned to eliminate duplicates Z: 20 10.099 1.760 0.506 0.293 0.842 0.632 CA 1.310 10 residues pruned to eliminate duplicates Z: 35 18.983 1.946 0.762 0.437 0.853 0.559 CB 1.188 34 residues pruned to eliminate duplicates Z: 10 23.060 2.318 0.846 0.865 0.778 0.667 CB 1.692 11 residues pruned to eliminate duplicates Z: 7 3.537 1.741 -0.144 0.293 1.000 0.500 CB 1.222 Z: 10 7.599 1.752 0.142 0.697 0.889 0.333 CB 1.190 10 residues pruned to eliminate duplicates Z: 12 18.803 2.028 0.795 0.873 0.909 0.636 CA 1.248 12 residues pruned to eliminate duplicates Z: 71 50.468 2.192 0.735 0.546 0.957 0.657 CB 1.585 71 residues pruned to eliminate duplicates Z: 14 22.334 1.877 1.039 0.880 0.923 0.615 CB 1.272 Z: 60 31.284 2.010 0.486 0.529 0.864 0.576 CB 1.533 62 residues pruned to eliminate duplicates Z: 16 17.511 2.050 0.348 0.775 0.867 0.733 CB 1.481 16 residues pruned to eliminate duplicates Z: 10 18.892 1.999 0.908 0.880 0.889 0.778 CB 1.346 10 residues pruned to eliminate duplicates Z: 18 33.865 2.014 1.007 0.943 1.000 0.647 CB 1.409 18 residues pruned to eliminate duplicates Z: 90 46.244 2.063 0.752 0.490 0.933 0.674 CB 1.469 90 residues pruned to eliminate duplicates Z: 50 45.011 2.180 0.718 0.591 0.959 0.694 CA 1.640 50 residues pruned to eliminate duplicates Z: 7 8.457 1.776 0.423 0.685 1.000 0.333 CA 1.152 7 residues pruned to eliminate duplicates Z: 12 22.541 2.065 0.798 0.916 1.000 0.727 CA 1.293 11 residues pruned to eliminate duplicates Z: 14 28.295 2.176 0.621 0.947 1.000 0.692 CB 1.538 14 residues pruned to eliminate duplicates Z: 10 15.762 2.024 0.849 0.688 0.889 0.667 CB 1.329 10 residues pruned to eliminate duplicates Z: 15 20.598 2.085 0.384 0.873 0.929 0.857 CA 1.496 15 residues pruned to eliminate duplicates Z: 19 24.556 1.955 0.622 0.915 0.944 0.944 CB 1.367 19 residues pruned to eliminate duplicates Z: 13 17.425 1.905 0.779 0.877 0.917 0.750 CA 1.176 13 residues pruned to eliminate duplicates Z: 12 24.453 1.971 1.233 0.843 1.000 0.545 CB 1.248 12 residues pruned to eliminate duplicates Z: 18 25.793 2.033 0.635 0.902 1.000 0.941 CB 1.342 18 residues pruned to eliminate duplicates Z: 17 26.326 1.988 0.620 0.949 1.000 0.875 CA 1.411 17 residues pruned to eliminate duplicates Z: 8 10.932 1.999 0.158 0.838 1.000 0.571 CA 1.335 8 residues pruned to eliminate duplicates Z: 15 27.823 2.099 0.696 0.938 1.000 0.857 CB 1.453 14 residues pruned to eliminate duplicates Z: 26 28.287 2.062 0.830 0.706 0.920 0.840 CB 1.352 44 residues pruned to eliminate duplicates Z: 20 22.065 2.032 0.344 0.878 0.947 0.737 CB 1.419 20 residues pruned to eliminate duplicates Z: 15 13.084 1.970 0.533 0.436 0.929 0.571 CB 1.333 Z: 15 30.629 2.079 0.860 0.930 1.000 0.643 CB 1.480 15 residues pruned to eliminate duplicates Z: 11 11.651 1.734 0.395 0.769 0.900 0.800 CA 1.334 11 residues pruned to eliminate duplicates Z: 12 15.360 2.016 0.482 0.884 0.909 0.636 CA 1.232 12 residues pruned to eliminate duplicates Z: 26 19.312 1.816 0.526 0.591 0.960 0.760 CB 1.331 Z: 9 22.340 2.163 0.792 0.892 1.000 0.750 CA 1.465 9 residues pruned to eliminate duplicates Z: 87 55.307 2.171 0.761 0.558 0.942 0.698 CB 1.566 87 residues pruned to eliminate duplicates Z: 10 22.574 2.164 0.844 0.891 0.889 0.778 CB 1.525 10 residues pruned to eliminate duplicates Z: 36 21.333 1.987 0.615 0.473 0.943 0.543 CB 1.224 Z: 78 55.084 2.191 0.793 0.561 0.974 0.688 CB 1.546 78 residues pruned to eliminate duplicates Z: 9 18.449 1.935 0.820 0.896 1.000 0.875 CB 1.327 9 residues pruned to eliminate duplicates Z: 14 19.312 2.037 0.521 0.881 1.000 1.000 CA 1.252 14 residues pruned to eliminate duplicates Z: 19 27.371 2.126 0.462 0.875 0.944 0.833 CA 1.598 19 residues pruned to eliminate duplicates Z: 30 17.505 1.998 0.566 0.460 0.828 0.552 CB 1.309 28 residues pruned to eliminate duplicates Z: 83 43.341 2.092 0.679 0.494 0.927 0.622 CB 1.479 72 residues pruned to eliminate duplicates Z: 13 13.285 1.851 0.744 0.526 0.917 0.500 CB 1.263 Z: 7 7.019 1.751 1.080 0.448 0.833 0.500 N 0.996 6 residues pruned to eliminate duplicates Z: 18 34.575 2.076 0.920 0.873 0.882 0.765 CA 1.736 18 residues pruned to eliminate duplicates Z: 19 24.597 2.128 0.428 0.873 0.889 0.722 CA 1.564 19 residues pruned to eliminate duplicates Z: 12 24.774 1.921 1.093 0.926 1.000 0.636 CB 1.303 14 residues pruned to eliminate duplicates Z: 31 20.792 1.963 0.506 0.546 0.900 0.633 CA 1.364 31 residues pruned to eliminate duplicates Z: 9 15.561 1.872 1.144 0.631 1.000 0.875 CA 1.212 Z: 12 23.391 2.112 1.019 0.867 0.909 0.818 CB 1.330 12 residues pruned to eliminate duplicates Z: 18 24.445 1.994 0.497 0.925 1.000 0.824 CB 1.393 Z: 13 24.406 2.001 1.160 0.904 0.917 0.583 CB 1.266 12 residues pruned to eliminate duplicates Z: 88 57.101 2.158 0.803 0.564 0.954 0.724 CB 1.550 88 residues pruned to eliminate duplicates Z: 12 16.589 2.109 0.701 0.628 0.818 0.636 CB 1.510 12 residues pruned to eliminate duplicates Z: 9 16.474 1.894 1.192 0.645 1.000 0.875 CA 1.225 9 residues pruned to eliminate duplicates Z: 79 58.027 2.212 0.810 0.548 0.962 0.718 CB 1.629 79 residues pruned to eliminate duplicates Z: 24 18.278 1.818 0.616 0.615 0.957 0.739 CB 1.216 24 residues pruned to eliminate duplicates Z: 12 12.278 1.749 0.499 0.764 0.818 0.636 CA 1.366 12 residues pruned to eliminate duplicates Z: 14 21.153 2.158 0.422 0.897 0.923 0.692 CB 1.482 14 residues pruned to eliminate duplicates Z: 18 28.536 2.023 0.769 0.904 0.941 0.882 CB 1.464 18 residues pruned to eliminate duplicates Z: 10 16.546 1.891 0.870 0.893 0.889 0.667 CA 1.259 10 residues pruned to eliminate duplicates Z: 7 12.684 1.667 0.870 0.682 1.000 0.500 N 1.405 8 residues pruned to eliminate duplicates Z: 18 9.470 1.741 0.606 0.313 0.882 0.471 CB 1.145 18 residues pruned to eliminate duplicates Z: 14 19.327 2.009 0.618 0.899 0.923 0.846 CA 1.278 14 residues pruned to eliminate duplicates Z: 18 35.068 2.129 0.759 0.890 1.000 0.706 CA 1.634 18 residues pruned to eliminate duplicates Z: 47 26.572 1.942 0.519 0.600 0.913 0.783 CB 1.322 43 residues pruned to eliminate duplicates Z: 18 22.189 2.006 0.364 0.914 1.000 1.000 CB 1.391 18 residues pruned to eliminate duplicates Z: 7 10.418 1.741 0.980 0.700 1.000 0.500 CA 1.028 7 residues pruned to eliminate duplicates Z: 13 23.162 1.937 0.843 0.915 1.000 0.500 CA 1.324 13 residues pruned to eliminate duplicates Z: 88 57.491 2.174 0.736 0.558 0.966 0.667 CB 1.598 88 residues pruned to eliminate duplicates Z: 17 32.582 2.148 0.852 0.865 1.000 0.812 CB 1.500 17 residues pruned to eliminate duplicates Z: 15 22.604 2.075 0.540 0.893 0.929 0.714 CB 1.462 15 residues pruned to eliminate duplicates Z: 23 16.742 2.056 0.648 0.622 0.773 0.682 CB 1.215 23 residues pruned to eliminate duplicates Z: 70 37.490 2.119 0.671 0.438 0.913 0.638 CB 1.489 70 residues pruned to eliminate duplicates Z: 11 15.798 1.792 0.550 0.845 1.000 0.800 CA 1.337 11 residues pruned to eliminate duplicates Z: 13 23.279 2.082 0.832 0.876 0.917 0.500 CA 1.397 13 residues pruned to eliminate duplicates Z: 16 21.474 1.827 1.132 0.874 1.000 0.600 CB 1.036 14 residues pruned to eliminate duplicates Z: 10 23.884 2.170 0.758 0.923 1.000 0.778 CA 1.467 10 residues pruned to eliminate duplicates Z: 36 18.306 1.922 0.590 0.436 0.943 0.571 CB 1.147 36 residues pruned to eliminate duplicates Z: 88 55.961 2.157 0.749 0.548 0.977 0.701 CB 1.554 88 residues pruned to eliminate duplicates Z: 13 23.770 2.103 0.596 0.894 1.000 0.833 CB 1.467 13 residues pruned to eliminate duplicates Z: 18 13.856 1.975 0.728 0.510 0.882 0.471 CB 1.105 18 residues pruned to eliminate duplicates Z: 30 35.736 2.173 0.653 0.647 1.000 0.655 CB 1.611 30 residues pruned to eliminate duplicates Z: 10 23.533 2.193 0.895 0.905 0.889 0.889 CB 1.511 10 residues pruned to eliminate duplicates Z: 14 20.699 1.960 0.803 0.852 0.923 0.846 CB 1.301 14 residues pruned to eliminate duplicates Z: 66 35.864 2.085 0.546 0.521 0.938 0.677 CA 1.441 63 residues pruned to eliminate duplicates Z: 26 16.787 1.854 0.332 0.604 0.920 0.760 CB 1.339 26 residues pruned to eliminate duplicates Z: 7 6.860 1.795 -0.100 0.833 1.000 1.000 CB 1.301 Z: 9 14.901 1.950 0.757 0.821 0.875 0.500 CB 1.331 9 residues pruned to eliminate duplicates Z: 10 4.105 1.719 0.214 0.597 0.667 0.333 CB 0.897 8 residues pruned to eliminate duplicates Z: 11 20.800 2.132 0.629 0.875 0.900 0.700 CA 1.531 11 residues pruned to eliminate duplicates Z: 13 13.010 1.836 0.662 0.637 1.000 0.750 CB 1.083 13 residues pruned to eliminate duplicates Z: 98 49.561 2.132 0.687 0.479 0.948 0.649 CB 1.506 98 residues pruned to eliminate duplicates Z: 10 9.190 1.556 0.505 0.602 0.889 0.667 O 1.336 10 residues pruned to eliminate duplicates Z: 14 20.253 2.024 0.696 0.917 0.923 0.846 CA 1.251 14 residues pruned to eliminate duplicates Z: 8 18.700 2.208 0.800 0.855 0.857 0.429 CA 1.532 8 residues pruned to eliminate duplicates Z: 19 21.845 2.058 0.357 0.885 0.889 0.722 CA 1.497 19 residues pruned to eliminate duplicates Z: 15 21.092 1.855 0.803 0.843 1.000 0.786 CB 1.256 15 residues pruned to eliminate duplicates Z: 14 17.810 2.040 0.147 0.917 1.000 0.923 CA 1.489 14 residues pruned to eliminate duplicates Z: 17 34.877 2.171 0.833 0.891 1.000 0.875 CA 1.575 17 residues pruned to eliminate duplicates Z: 17 28.683 2.047 0.831 0.915 1.000 0.938 CB 1.352 18 residues pruned to eliminate duplicates Z: 88 56.658 2.183 0.731 0.542 0.977 0.701 CB 1.579 88 residues pruned to eliminate duplicates Z: 95 52.515 2.123 0.669 0.553 0.968 0.713 CB 1.500 95 residues pruned to eliminate duplicates Z: 81 59.795 2.224 0.777 0.554 0.975 0.800 CB 1.645 82 residues pruned to eliminate duplicates Z: 11 10.430 1.946 0.715 0.499 0.800 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 23 18.970 1.898 0.496 0.655 0.909 0.773 CB 1.356 23 residues pruned to eliminate duplicates Z: 41 37.898 2.134 0.837 0.572 0.925 0.575 CA 1.542 41 residues pruned to eliminate duplicates Z: 18 8.132 1.897 0.246 0.379 0.824 0.412 CB 1.154 18 residues pruned to eliminate duplicates Z: 23 22.810 2.106 0.764 0.626 0.818 0.636 CB 1.420 23 residues pruned to eliminate duplicates Z: 17 26.498 2.093 0.570 0.938 1.000 0.812 CB 1.402 17 residues pruned to eliminate duplicates Z: 13 12.473 1.877 0.715 0.488 0.917 0.417 CA 1.235 12 residues pruned to eliminate duplicates Z: 9 15.422 1.875 0.872 0.597 0.875 0.750 CB 1.617 9 residues pruned to eliminate duplicates Z: 9 13.310 1.942 0.355 0.915 1.000 1.000 CB 1.264 9 residues pruned to eliminate duplicates Z: 40 47.292 2.197 0.970 0.616 0.949 0.641 CB 1.653 40 residues pruned to eliminate duplicates Z: 14 17.525 2.026 0.456 0.831 1.000 0.846 CA 1.238 14 residues pruned to eliminate duplicates Z: 84 58.666 2.174 0.799 0.560 0.976 0.699 CB 1.592 83 residues pruned to eliminate duplicates Z: 18 29.038 2.070 0.761 0.889 0.941 0.647 CB 1.477 18 residues pruned to eliminate duplicates Z: 9 11.506 2.101 0.181 0.866 1.000 1.000 CA 1.201 9 residues pruned to eliminate duplicates Z: 56 26.627 2.022 0.575 0.443 0.909 0.655 CB 1.314 56 residues pruned to eliminate duplicates Z: 15 22.537 2.080 0.439 0.901 1.000 0.929 CB 1.437 15 residues pruned to eliminate duplicates Z: 35 19.601 1.975 0.654 0.447 0.824 0.471 CB 1.319 35 residues pruned to eliminate duplicates Z: 59 41.487 2.105 0.785 0.493 0.948 0.655 CB 1.540 59 residues pruned to eliminate duplicates Z: 92 54.952 2.163 0.712 0.554 0.967 0.659 CB 1.526 92 residues pruned to eliminate duplicates Z: 9 13.107 2.042 0.163 0.811 0.875 0.375 CB 1.702 9 residues pruned to eliminate duplicates Z: 89 57.648 2.179 0.778 0.561 0.977 0.716 CB 1.529 89 residues pruned to eliminate duplicates Z: 6 7.055 2.128 -0.265 0.838 1.000 1.000 CB 1.507 6 residues pruned to eliminate duplicates Z: 14 16.633 1.929 0.639 0.819 0.846 0.769 CA 1.308 14 residues pruned to eliminate duplicates Z: 6 5.936 1.830 0.342 0.519 0.800 0.600 CB 1.327 Z: 11 11.380 1.806 0.558 0.459 1.000 0.500 CA 1.334 11 residues pruned to eliminate duplicates Z: 15 30.707 2.021 0.811 0.879 1.000 0.786 CB 1.626 15 residues pruned to eliminate duplicates Z: 18 30.102 2.042 0.883 0.899 1.000 0.882 CB 1.357 17 residues pruned to eliminate duplicates Z: 13 11.047 1.895 0.626 0.503 0.917 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 63 38.340 2.114 0.765 0.459 0.887 0.597 CB 1.534 63 residues pruned to eliminate duplicates Z: 7 5.966 1.883 -0.249 0.713 1.000 0.500 N 1.419 Z: 19 12.550 1.829 0.550 0.394 0.778 0.556 CB 1.500 23 residues pruned to eliminate duplicates Z: 8 12.939 1.894 0.708 0.695 1.000 0.571 CA 1.265 8 residues pruned to eliminate duplicates Z: 6 7.278 1.624 0.537 0.875 1.000 1.000 CB 0.948 6 residues pruned to eliminate duplicates Z: 112 55.648 2.118 0.713 0.522 0.964 0.595 CB 1.477 112 residues pruned to eliminate duplicates Z: 54 36.457 2.118 0.587 0.583 0.906 0.679 CB 1.518 54 residues pruned to eliminate duplicates Z: 9 9.851 1.832 0.674 0.616 0.875 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 117 54.408 2.110 0.730 0.527 0.931 0.681 CB 1.448 117 residues pruned to eliminate duplicates Z: 7 10.370 1.824 0.326 0.898 1.000 0.833 CB 1.253 Z: 10 17.053 1.903 0.394 0.888 1.000 0.556 N 1.543 10 residues pruned to eliminate duplicates Z: 8 4.869 1.950 0.251 0.376 0.714 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 3.929 1.697 0.511 0.402 1.000 0.333 CB 0.694 Z: 58 40.523 2.092 0.727 0.482 0.930 0.702 CB 1.627 58 residues pruned to eliminate duplicates Z: 23 14.903 2.060 0.751 0.471 0.773 0.409 CB 1.174 15 residues pruned to eliminate duplicates Z: 12 13.041 1.860 0.436 0.887 1.000 0.727 CB 1.061 12 residues pruned to eliminate duplicates Z: 11 10.687 1.745 0.213 0.828 0.900 0.500 CB 1.336 11 residues pruned to eliminate duplicates Z: 88 57.347 2.162 0.789 0.551 0.966 0.713 CB 1.568 88 residues pruned to eliminate duplicates Z: 10 13.500 1.961 0.394 0.907 1.000 0.889 CB 1.170 10 residues pruned to eliminate duplicates Z: 8 8.148 1.994 0.510 0.479 0.857 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 8 11.141 1.904 0.598 0.574 1.000 0.714 CA 1.289 8 residues pruned to eliminate duplicates Z: 17 12.208 1.881 0.531 0.484 0.875 0.688 CA 1.231 17 residues pruned to eliminate duplicates Z: 82 59.633 2.207 0.811 0.553 0.975 0.654 CB 1.614 82 residues pruned to eliminate duplicates Z: 139 67.592 2.136 0.709 0.531 0.957 0.638 CA 1.599 113 residues pruned to eliminate duplicates Z: 49 46.861 2.185 0.777 0.596 0.958 0.667 CB 1.658 49 residues pruned to eliminate duplicates Z: 14 22.967 2.002 0.843 0.919 1.000 0.769 CA 1.217 14 residues pruned to eliminate duplicates Z: 25 30.949 2.075 1.022 0.726 0.917 0.625 CB 1.340 43 residues pruned to eliminate duplicates Z: 15 7.077 1.842 0.199 0.501 0.929 0.571 CB 0.921 15 residues pruned to eliminate duplicates Z: 69 42.792 2.113 0.694 0.544 0.941 0.603 CB 1.475 69 residues pruned to eliminate duplicates Z: 8 6.931 1.778 0.099 0.902 1.000 1.000 CB 0.956 8 residues pruned to eliminate duplicates Z: 10 17.778 1.929 0.456 0.842 1.000 0.556 CA 1.573 10 residues pruned to eliminate duplicates Z: 6 8.511 1.696 0.841 0.771 0.800 0.800 CA 1.199 Z: 42 43.508 2.196 0.797 0.592 0.951 0.659 CB 1.658 42 residues pruned to eliminate duplicates Z: 15 16.939 2.079 0.402 0.835 0.929 0.786 CB 1.254 15 residues pruned to eliminate duplicates Z: 24 12.165 2.038 0.654 0.438 0.826 0.478 CB 0.971 24 residues pruned to eliminate duplicates Z: 79 44.713 2.096 0.759 0.497 0.897 0.628 CB 1.535 79 residues pruned to eliminate duplicates Z: 42 43.263 2.110 0.853 0.617 0.976 0.732 CB 1.586 42 residues pruned to eliminate duplicates Z: 9 7.919 1.710 0.756 0.558 0.875 0.750 CB 1.007 Z: 24 14.347 1.960 0.525 0.419 0.826 0.478 CB 1.318 24 residues pruned to eliminate duplicates Z: 42 28.166 1.986 0.710 0.515 0.927 0.707 CB 1.377 42 residues pruned to eliminate duplicates Z: 14 25.802 2.157 0.525 0.925 1.000 0.923 CB 1.527 14 residues pruned to eliminate duplicates Z: 59 42.442 2.146 0.716 0.486 0.966 0.690 CB 1.590 59 residues pruned to eliminate duplicates Z: 12 11.044 1.996 0.877 0.536 0.818 0.545 CB 1.049 12 residues pruned to eliminate duplicates Z: 57 49.630 2.192 0.842 0.523 0.982 0.643 CB 1.634 57 residues pruned to eliminate duplicates Z: 10 11.708 1.849 1.003 0.771 0.667 0.222 CA 1.244 10 residues pruned to eliminate duplicates Z: 10 5.093 1.895 0.288 0.248 0.778 0.444 CB 1.196 10 residues pruned to eliminate duplicates Z: 10 6.854 1.808 0.224 0.798 0.889 0.444 CB 0.894 9 residues pruned to eliminate duplicates Z: 9 4.855 1.390 0.310 0.481 0.875 0.500 CB 1.098 Z: 24 17.661 1.917 0.623 0.396 0.957 0.652 CB 1.381 24 residues pruned to eliminate duplicates Z: 8 10.439 1.794 0.429 0.879 1.000 1.000 CB 1.116 7 residues pruned to eliminate duplicates Z: 29 25.792 1.982 0.863 0.665 0.893 0.464 CB 1.268 29 residues pruned to eliminate duplicates Z: 9 4.002 1.600 0.242 0.573 1.000 0.625 CB 0.663 Z: 10 17.331 2.091 0.380 0.905 1.000 1.000 CA 1.425 10 residues pruned to eliminate duplicates Z: 10 7.206 1.665 0.413 0.511 0.889 0.667 CB 1.136 Z: 10 14.683 1.776 0.449 0.727 1.000 0.778 CB 1.550 10 residues pruned to eliminate duplicates Z: 10 12.827 1.938 0.348 0.900 1.000 0.778 CB 1.169 10 residues pruned to eliminate duplicates Z: 6 10.915 2.087 0.543 0.787 0.800 0.600 CB 1.472 6 residues pruned to eliminate duplicates Z: 18 28.560 2.018 0.843 0.887 1.000 0.588 CB 1.343 Z: 23 17.773 1.992 0.626 0.514 0.864 0.545 CB 1.336 23 residues pruned to eliminate duplicates Z: 56 41.162 2.107 0.702 0.564 0.982 0.691 CA 1.482 64 residues pruned to eliminate duplicates Z: 13 19.727 2.072 0.674 0.864 0.833 0.583 CA 1.444 13 residues pruned to eliminate duplicates Z: 56 46.390 2.194 0.797 0.539 0.945 0.655 CB 1.615 56 residues pruned to eliminate duplicates Z: 80 55.361 2.166 0.810 0.530 0.949 0.722 CB 1.625 80 residues pruned to eliminate duplicates Z: 15 8.527 1.913 0.295 0.384 0.786 0.500 CB 1.325 15 residues pruned to eliminate duplicates Z: 20 29.783 2.049 0.709 0.867 1.000 0.789 CB 1.427 20 residues pruned to eliminate duplicates Z: 6 6.147 1.716 0.183 0.827 1.000 0.800 CB 1.021 6 residues pruned to eliminate duplicates Z: 52 30.112 2.047 0.576 0.503 0.902 0.608 CA 1.444 52 residues pruned to eliminate duplicates Z: 9 5.164 1.633 0.285 0.504 0.750 0.625 CB 1.155 8 residues pruned to eliminate duplicates Z: 19 24.444 1.922 0.925 0.754 0.889 0.667 CB 1.398 19 residues pruned to eliminate duplicates Z: 73 48.856 2.164 0.607 0.542 0.986 0.653 CA 1.611 73 residues pruned to eliminate duplicates Z: 7 5.335 1.927 -0.167 0.790 0.833 0.833 CA 1.262 7 residues pruned to eliminate duplicates Z: 9 6.658 1.804 0.420 0.528 1.000 0.625 CB 0.893 9 residues pruned to eliminate duplicates Z: 18 8.672 1.794 0.415 0.352 0.765 0.471 CB 1.272 18 residues pruned to eliminate duplicates Z: 13 5.160 1.805 0.057 0.293 0.917 0.500 CB 1.074 13 residues pruned to eliminate duplicates Z: 17 27.930 2.030 0.901 0.927 0.938 0.438 CB 1.352 17 residues pruned to eliminate duplicates Z: 14 23.573 2.140 0.442 0.926 1.000 1.000 CB 1.485 14 residues pruned to eliminate duplicates Z: 18 14.663 1.916 0.559 0.488 0.824 0.647 CA 1.464 Z: 9 4.390 1.486 0.191 0.319 1.000 0.500 N 1.070 Z: 41 24.013 1.882 0.745 0.554 0.925 0.625 CB 1.186 18 residues pruned to eliminate duplicates Z: 15 18.461 2.100 0.585 0.593 0.929 0.786 CB 1.461 16 residues pruned to eliminate duplicates Z: 14 35.296 2.170 0.974 0.929 1.000 0.385 CB 1.599 14 residues pruned to eliminate duplicates Z: 9 2.130 1.258 -0.067 0.360 0.750 0.500 C 0.994 Z: 18 36.058 2.195 0.797 0.894 1.000 0.824 CB 1.591 18 residues pruned to eliminate duplicates Z: 8 4.922 1.475 0.547 0.643 0.857 0.571 CB 0.832 Z: 35 20.193 1.981 0.716 0.471 0.853 0.529 CB 1.229 36 residues pruned to eliminate duplicates Z: 35 34.313 2.135 0.815 0.571 0.941 0.588 CB 1.507 35 residues pruned to eliminate duplicates Z: 66 47.865 2.155 0.741 0.516 0.954 0.708 CB 1.633 66 residues pruned to eliminate duplicates Z: 10 21.778 2.056 0.772 0.927 1.000 0.889 CB 1.396 10 residues pruned to eliminate duplicates Z: 13 9.877 1.746 0.738 0.631 0.833 0.750 CB 0.997 13 residues pruned to eliminate duplicates Z: 42 26.477 1.973 0.480 0.561 0.951 0.659 CB 1.403 42 residues pruned to eliminate duplicates Z: 7 2.756 1.555 0.701 0.249 0.500 0.500 CA 1.136 Z: 42 14.278 1.810 0.586 0.425 0.756 0.390 CB 1.110 55 residues pruned to eliminate duplicates Z: 8 2.398 1.395 0.007 0.551 0.857 0.714 CB 0.716 Z: 21 13.073 1.925 0.404 0.397 0.900 0.600 CB 1.340 21 residues pruned to eliminate duplicates Z: 21 11.891 1.899 0.374 0.388 0.900 0.500 CB 1.275 41 residues pruned to eliminate duplicates Z: 16 29.109 2.032 0.875 0.876 1.000 0.533 CB 1.434 16 residues pruned to eliminate duplicates Z: 50 32.338 2.112 0.593 0.495 0.959 0.653 CB 1.439 50 residues pruned to eliminate duplicates Z: 9 12.291 1.812 0.406 0.610 1.000 0.625 CA 1.537 9 residues pruned to eliminate duplicates Z: 26 18.240 1.969 0.563 0.546 0.960 0.760 CB 1.181 26 residues pruned to eliminate duplicates Z: 27 21.602 1.841 0.819 0.547 0.885 0.577 CB 1.365 27 residues pruned to eliminate duplicates Z: 7 3.337 1.457 0.348 0.306 1.000 0.667 N 0.861 Z: 13 15.981 1.951 0.787 0.506 1.000 0.583 CB 1.315 Z: 15 8.682 1.735 0.397 0.363 0.857 0.429 N 1.294 15 residues pruned to eliminate duplicates Z: 12 5.274 1.666 0.178 0.469 0.818 0.636 CB 1.023 8 residues pruned to eliminate duplicates Z: 8 2.229 1.553 0.039 0.542 0.714 0.571 CB 0.702 8 residues pruned to eliminate duplicates Z: 15 11.392 1.818 0.570 0.465 0.857 0.571 CB 1.290 15 residues pruned to eliminate duplicates Z: 29 24.737 2.023 0.810 0.514 0.929 0.571 CB 1.356 29 residues pruned to eliminate duplicates Z: 16 14.097 1.991 0.171 0.588 1.000 0.733 CB 1.435 16 residues pruned to eliminate duplicates Z: 16 18.848 2.152 0.459 0.679 0.867 0.733 CA 1.517 16 residues pruned to eliminate duplicates Z: 45 27.330 1.957 0.790 0.506 0.886 0.614 CB 1.319 45 residues pruned to eliminate duplicates 7 1.277 1.326 -0.020 0.376 0.667 0.333 CB 0.687 ? Z: 11 7.671 1.567 0.545 0.433 0.900 0.800 CA 1.193 11 residues pruned to eliminate duplicates Z: 11 5.061 1.589 0.358 0.495 0.900 0.500 CB 0.829 11 residues pruned to eliminate duplicates Z: 11 6.222 1.712 0.453 0.443 0.700 0.600 CB 1.199 Z: 14 20.909 2.030 0.771 0.577 1.000 0.615 CB 1.497 14 residues pruned to eliminate duplicates Z: 50 46.242 2.232 0.692 0.573 0.959 0.796 CB 1.699 50 residues pruned to eliminate duplicates Z: 17 23.503 2.066 0.387 0.944 1.000 0.938 CB 1.420 17 residues pruned to eliminate duplicates Z: 11 14.508 1.989 0.391 0.926 1.000 0.900 CA 1.163 11 residues pruned to eliminate duplicates Z: 16 29.206 2.089 0.785 0.856 1.000 1.000 CB 1.491 16 residues pruned to eliminate duplicates Z: 90 44.699 2.062 0.609 0.541 0.944 0.674 CB 1.453 148 residues pruned to eliminate duplicates Z: 6 3.241 1.461 0.216 0.298 0.800 0.600 CB 1.278 Z: 92 58.351 2.160 0.749 0.562 0.956 0.736 CB 1.594 92 residues pruned to eliminate duplicates Z: 88 53.635 2.146 0.675 0.551 0.977 0.701 CB 1.558 88 residues pruned to eliminate duplicates Z: 15 8.456 1.734 0.368 0.441 0.857 0.714 CB 1.181 15 residues pruned to eliminate duplicates Z: 23 6.969 1.677 0.585 0.312 0.773 0.591 CB 0.891 23 residues pruned to eliminate duplicates Z: 10 15.561 2.043 1.048 0.891 0.778 0.333 CB 1.146 10 residues pruned to eliminate duplicates Z: 54 37.792 2.112 0.599 0.585 0.925 0.698 CA 1.533 54 residues pruned to eliminate duplicates Z: 19 20.071 2.010 0.682 0.437 1.000 0.778 CB 1.494 19 residues pruned to eliminate duplicates Z: 9 3.381 1.673 0.776 0.421 0.875 0.500 CB 0.500 9 residues pruned to eliminate duplicates Z: 7 9.407 1.830 0.609 0.739 1.000 0.833 CB 1.053 Z: 86 52.817 2.157 0.668 0.549 0.988 0.682 CB 1.537 86 residues pruned to eliminate duplicates Z: 6 4.271 1.192 0.785 0.618 0.800 0.800 C 1.004 Z: 10 13.158 1.976 0.494 0.629 1.000 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 24 17.488 1.960 0.599 0.601 0.870 0.609 CB 1.216 24 residues pruned to eliminate duplicates Z: 31 21.054 1.924 0.588 0.509 0.867 0.633 CB 1.439 40 residues pruned to eliminate duplicates Z: 94 57.130 2.142 0.758 0.559 0.968 0.720 CB 1.536 94 residues pruned to eliminate duplicates Z: 7 13.983 1.975 0.609 0.773 1.000 0.833 CB 1.411 7 residues pruned to eliminate duplicates Z: 6 6.976 1.895 0.730 0.711 0.600 0.400 CA 1.310 6 residues pruned to eliminate duplicates Z: 90 55.009 2.150 0.718 0.517 0.978 0.697 CB 1.588 90 residues pruned to eliminate duplicates Z: 9 13.925 2.166 0.637 0.490 1.000 0.750 CA 1.403 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 24.494 2.122 0.536 0.855 1.000 0.929 CB 1.482 Z: 16 24.739 2.031 0.623 0.885 1.000 0.867 CB 1.399 15 residues pruned to eliminate duplicates Z: 14 25.643 2.108 0.604 0.921 1.000 0.846 CB 1.481 14 residues pruned to eliminate duplicates Z: 15 25.726 2.079 0.697 0.937 0.929 0.786 CB 1.461 16 residues pruned to eliminate duplicates Z: 13 26.085 2.225 0.611 0.923 1.000 0.667 CB 1.477 13 residues pruned to eliminate duplicates Z: 22 23.156 2.106 0.576 0.635 0.905 0.571 CB 1.483 15 residues pruned to eliminate duplicates Z: 15 22.982 2.069 0.563 0.925 0.929 0.857 CB 1.435 15 residues pruned to eliminate duplicates Z: 20 27.037 2.197 0.715 0.714 0.947 0.684 CB 1.432 21 residues pruned to eliminate duplicates Z: 14 28.138 2.150 0.793 0.900 0.923 0.769 CB 1.567 14 residues pruned to eliminate duplicates Z: 21 25.719 2.165 0.657 0.680 0.950 0.750 CB 1.431 21 residues pruned to eliminate duplicates Z: 23 18.688 2.065 0.588 0.625 0.818 0.636 CB 1.320 23 residues pruned to eliminate duplicates Z: 20 24.703 2.182 0.706 0.711 0.895 0.789 CB 1.405 20 residues pruned to eliminate duplicates Z: 22 23.718 2.108 0.624 0.649 0.952 0.762 CB 1.382 22 residues pruned to eliminate duplicates Z: 23 19.808 2.029 0.652 0.598 0.864 0.773 CB 1.328 23 residues pruned to eliminate duplicates Z: 34 24.195 1.955 0.573 0.526 0.909 0.576 CB 1.468 21 residues pruned to eliminate duplicates Z: 6 4.999 1.622 0.347 0.444 1.000 0.400 N 1.084 6 residues pruned to eliminate duplicates Z: 23 18.500 2.034 0.581 0.628 0.864 0.636 CB 1.259 23 residues pruned to eliminate duplicates Z: 21 16.464 1.824 0.600 0.687 0.950 0.700 CB 1.119 21 residues pruned to eliminate duplicates Z: 21 20.708 1.870 0.909 0.706 0.950 0.650 CB 1.132 17 residues pruned to eliminate duplicates Z: 15 23.345 1.944 0.936 0.846 1.000 0.786 CB 1.232 15 residues pruned to eliminate duplicates Z: 24 16.886 1.701 0.795 0.623 0.957 0.478 CB 1.074 24 residues pruned to eliminate duplicates Z: 24 17.037 1.709 0.885 0.589 0.913 0.652 CB 1.109 24 residues pruned to eliminate duplicates Z: 22 18.339 1.807 0.723 0.672 0.952 0.524 CB 1.152 22 residues pruned to eliminate duplicates Z: 23 15.847 1.750 0.850 0.589 0.864 0.364 CB 1.110 21 residues pruned to eliminate duplicates Z: 11 25.105 2.031 1.110 0.875 1.000 0.900 CB 1.347 13 residues pruned to eliminate duplicates Z: 12 19.576 1.897 0.985 0.875 0.909 0.545 CB 1.254 12 residues pruned to eliminate duplicates Z: 9 21.102 2.040 1.257 0.846 0.875 0.750 CB 1.376 9 residues pruned to eliminate duplicates Z: 15 24.255 1.899 1.227 0.837 0.929 0.500 CB 1.235 15 residues pruned to eliminate duplicates Z: 19 22.671 1.877 1.127 0.698 0.944 0.444 CB 1.184 18 residues pruned to eliminate duplicates Z: 10 21.152 1.843 1.469 0.913 0.889 0.444 CB 1.233 10 residues pruned to eliminate duplicates Z: 17 22.180 1.868 1.144 0.845 0.938 0.750 CB 1.098 17 residues pruned to eliminate duplicates Z: 11 14.745 1.773 0.417 0.832 1.000 0.300 CA 1.393 11 residues pruned to eliminate duplicates Z: 21 15.099 1.972 0.702 0.418 0.850 0.500 CB 1.290 21 residues pruned to eliminate duplicates Z: 17 12.765 1.822 0.603 0.451 0.875 0.562 CA 1.314 17 residues pruned to eliminate duplicates Z: 52 27.067 1.991 0.715 0.475 0.843 0.529 CB 1.349 52 residues pruned to eliminate duplicates Z: 22 14.811 1.971 0.414 0.462 0.952 0.619 CB 1.265 22 residues pruned to eliminate duplicates Z: 20 12.195 1.962 0.539 0.384 0.842 0.474 CB 1.245 20 residues pruned to eliminate duplicates Z: 19 12.308 1.992 0.574 0.402 0.833 0.500 CB 1.231 19 residues pruned to eliminate duplicates Z: 23 13.328 1.978 0.401 0.428 0.864 0.682 CA 1.279 23 residues pruned to eliminate duplicates Z: 149 55.704 2.080 0.676 0.483 0.905 0.628 CB 1.476 155 residues pruned to eliminate duplicates Z: 21 10.293 1.867 0.523 0.388 0.750 0.550 CA 1.216 21 residues pruned to eliminate duplicates Z: 22 11.567 1.938 0.457 0.423 0.810 0.619 CB 1.196 22 residues pruned to eliminate duplicates Z: 102 42.609 2.048 0.687 0.418 0.950 0.594 CB 1.407 102 residues pruned to eliminate duplicates Z: 29 22.003 2.084 0.703 0.488 0.857 0.607 CB 1.383 29 residues pruned to eliminate duplicates Z: 20 14.991 1.987 0.582 0.418 0.895 0.579 CB 1.332 20 residues pruned to eliminate duplicates Z: 20 13.719 1.992 0.518 0.388 0.947 0.632 CB 1.237 20 residues pruned to eliminate duplicates Z: 33 19.381 1.931 0.521 0.442 0.969 0.562 CB 1.278 33 residues pruned to eliminate duplicates Z: 30 16.744 1.984 0.606 0.466 0.828 0.586 CB 1.220 30 residues pruned to eliminate duplicates Z: 83 49.626 2.100 0.808 0.487 0.951 0.598 CB 1.538 83 residues pruned to eliminate duplicates Z: 14 18.089 2.081 0.683 0.519 0.923 0.692 CB 1.523 14 residues pruned to eliminate duplicates Z: 12 23.636 2.252 0.785 0.664 0.909 0.545 CB 1.675 12 residues pruned to eliminate duplicates Z: 14 16.369 2.061 0.686 0.494 0.923 0.538 CB 1.425 14 residues pruned to eliminate duplicates Z: 16 13.753 1.930 0.564 0.446 0.867 0.533 CB 1.436 16 residues pruned to eliminate duplicates Z: 17 13.767 1.865 0.708 0.413 0.875 0.438 CB 1.352 17 residues pruned to eliminate duplicates Z: 13 18.893 2.074 0.555 0.601 1.000 0.583 CB 1.535 13 residues pruned to eliminate duplicates Z: 13 20.909 2.066 0.814 0.619 1.000 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 24 20.290 1.859 0.606 0.612 0.957 0.783 CB 1.332 Z: 11 14.066 1.925 0.372 0.869 1.000 0.900 CB 1.230 11 residues pruned to eliminate duplicates Z: 10 15.389 1.939 0.654 0.878 1.000 0.889 CB 1.161 10 residues pruned to eliminate duplicates Z: 13 11.305 1.950 0.367 0.593 0.917 0.750 CB 1.222 13 residues pruned to eliminate duplicates Z: 24 18.435 1.825 0.512 0.579 1.000 0.783 CB 1.291 24 residues pruned to eliminate duplicates Z: 22 19.933 1.852 0.586 0.637 0.952 0.762 CB 1.367 22 residues pruned to eliminate duplicates Z: 26 19.664 1.812 0.552 0.603 0.960 0.800 CB 1.321 26 residues pruned to eliminate duplicates Z: 24 17.478 1.847 0.390 0.568 1.000 0.696 CB 1.329 24 residues pruned to eliminate duplicates Z: 25 17.431 1.853 0.431 0.608 0.958 0.875 CB 1.264 25 residues pruned to eliminate duplicates Z: 26 18.384 1.842 0.422 0.610 0.920 0.800 CB 1.374 24 residues pruned to eliminate duplicates Z: 6 2.810 1.429 0.083 0.348 1.000 1.000 CA 0.957 6 residues pruned to eliminate duplicates Z: 25 18.224 1.859 0.428 0.605 1.000 0.708 CB 1.268 26 residues pruned to eliminate duplicates Z: 6 4.159 1.453 0.667 0.330 1.000 0.800 N 0.925 6 residues pruned to eliminate duplicates Z: 6 7.525 1.839 0.377 0.381 1.000 0.600 O 1.508 6 residues pruned to eliminate duplicates Z: 9 6.462 1.725 0.060 0.635 1.000 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 56 41.507 2.142 0.704 0.581 0.927 0.636 CA 1.529 56 residues pruned to eliminate duplicates Z: 57 42.216 2.144 0.700 0.561 0.946 0.571 CA 1.541 58 residues pruned to eliminate duplicates Z: 7 2.090 1.603 0.023 0.270 0.833 0.333 CB 0.811 7 residues pruned to eliminate duplicates Z: 52 43.573 2.200 0.728 0.586 0.941 0.647 CB 1.570 59 residues pruned to eliminate duplicates Z: 13 15.074 2.025 0.793 0.717 0.833 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 62 40.450 2.112 0.673 0.548 0.902 0.656 CB 1.552 62 residues pruned to eliminate duplicates Z: 59 42.827 2.136 0.696 0.547 0.966 0.690 CA 1.535 59 residues pruned to eliminate duplicates Z: 11 28.650 2.097 0.845 0.897 1.000 0.700 CA 1.676 11 residues pruned to eliminate duplicates Z: 58 40.500 2.135 0.631 0.556 0.930 0.667 CA 1.568 58 residues pruned to eliminate duplicates Z: 59 40.739 2.137 0.596 0.540 0.966 0.638 CB 1.562 59 residues pruned to eliminate duplicates Z: 55 41.709 2.161 0.690 0.573 0.926 0.722 CA 1.565 55 residues pruned to eliminate duplicates Z: 58 44.740 2.135 0.764 0.559 0.947 0.649 CA 1.569 57 residues pruned to eliminate duplicates Z: 12 24.852 2.077 0.950 0.917 0.909 0.455 CB 1.436 12 residues pruned to eliminate duplicates Z: 55 39.689 2.154 0.640 0.569 0.926 0.685 CA 1.544 55 residues pruned to eliminate duplicates Z: 60 41.107 2.141 0.696 0.520 0.932 0.644 CB 1.550 60 residues pruned to eliminate duplicates Z: 65 37.783 2.080 0.552 0.505 0.938 0.578 CB 1.553 59 residues pruned to eliminate duplicates Z: 13 15.480 1.926 0.535 0.602 0.917 0.583 CA 1.496 13 residues pruned to eliminate duplicates Z: 53 44.745 2.184 0.747 0.592 0.942 0.692 CB 1.581 53 residues pruned to eliminate duplicates Z: 46 36.722 2.118 0.641 0.617 0.956 0.689 CA 1.476 46 residues pruned to eliminate duplicates Z: 41 32.733 2.100 0.626 0.560 0.950 0.700 CA 1.505 41 residues pruned to eliminate duplicates Z: 43 29.557 2.072 0.539 0.532 0.929 0.548 CA 1.492 43 residues pruned to eliminate duplicates Z: 13 18.238 2.118 0.573 0.611 0.917 0.750 CA 1.553 13 residues pruned to eliminate duplicates Z: 59 42.220 2.130 0.663 0.560 0.948 0.621 CB 1.557 59 residues pruned to eliminate duplicates Z: 42 30.578 2.066 0.721 0.519 0.927 0.659 CA 1.422 42 residues pruned to eliminate duplicates Z: 31 30.732 2.076 0.670 0.644 1.000 0.733 CA 1.415 31 residues pruned to eliminate duplicates Z: 61 38.181 2.129 0.637 0.543 0.900 0.633 CB 1.506 61 residues pruned to eliminate duplicates Z: 64 37.914 2.075 0.580 0.537 0.937 0.667 CB 1.499 64 residues pruned to eliminate duplicates Z: 40 24.436 1.940 0.722 0.461 0.872 0.667 CB 1.398 40 residues pruned to eliminate duplicates Z: 48 38.540 2.176 0.634 0.590 0.957 0.702 CA 1.515 48 residues pruned to eliminate duplicates Z: 55 38.567 2.161 0.689 0.561 0.907 0.704 CA 1.493 55 residues pruned to eliminate duplicates Z: 40 33.051 2.126 0.738 0.522 0.949 0.667 CA 1.477 40 residues pruned to eliminate duplicates Z: 42 23.580 1.943 0.634 0.480 0.902 0.610 CB 1.311 42 residues pruned to eliminate duplicates Z: 28 21.325 2.045 0.668 0.501 0.852 0.667 CA 1.411 28 residues pruned to eliminate duplicates Z: 51 38.031 2.145 0.694 0.568 0.920 0.640 CB 1.506 51 residues pruned to eliminate duplicates Z: 57 40.426 2.103 0.720 0.560 0.946 0.661 CB 1.488 57 residues pruned to eliminate duplicates Z: 29 25.393 2.066 0.785 0.520 0.893 0.643 CA 1.429 29 residues pruned to eliminate duplicates Z: 52 30.016 1.977 0.732 0.514 0.863 0.510 CB 1.403 91 residues pruned to eliminate duplicates Z: 13 19.189 2.081 0.843 0.866 0.833 0.750 CA 1.269 13 residues pruned to eliminate duplicates Z: 43 34.438 2.085 0.733 0.539 0.929 0.738 CB 1.524 43 residues pruned to eliminate duplicates Z: 44 36.086 2.139 0.621 0.610 0.907 0.767 CA 1.577 44 residues pruned to eliminate duplicates Z: 54 39.313 2.154 0.705 0.538 0.906 0.642 CB 1.564 54 residues pruned to eliminate duplicates Z: 41 29.292 2.073 0.707 0.516 0.825 0.450 CA 1.561 41 residues pruned to eliminate duplicates Z: 57 39.639 2.142 0.677 0.514 0.929 0.518 CB 1.566 57 residues pruned to eliminate duplicates Z: 54 46.252 2.208 0.721 0.585 0.962 0.698 CA 1.601 54 residues pruned to eliminate duplicates Z: 32 21.201 2.028 0.535 0.477 0.871 0.452 CB 1.437 32 residues pruned to eliminate duplicates Z: 40 28.992 2.089 0.551 0.533 0.949 0.615 CB 1.462 40 residues pruned to eliminate duplicates Z: 55 35.549 2.146 0.651 0.515 0.852 0.593 CB 1.580 55 residues pruned to eliminate duplicates Z: 51 39.839 2.130 0.789 0.546 0.920 0.480 CB 1.537 51 residues pruned to eliminate duplicates Z: 18 7.969 1.954 0.433 0.268 0.706 0.471 CA 1.273 18 residues pruned to eliminate duplicates Z: 10 9.238 2.164 0.323 0.517 0.778 0.667 CA 1.360 10 residues pruned to eliminate duplicates Z: 43 27.769 2.058 0.751 0.487 0.786 0.643 CB 1.533 43 residues pruned to eliminate duplicates Z: 26 16.269 1.948 0.524 0.448 0.880 0.520 CA 1.314 26 residues pruned to eliminate duplicates Z: 55 37.683 2.076 0.680 0.549 0.926 0.593 CB 1.514 55 residues pruned to eliminate duplicates Z: 10 7.209 1.628 0.523 0.517 0.889 0.667 CB 1.072 Z: 7 4.464 1.377 0.587 0.331 1.000 0.333 C 1.004 7 residues pruned to eliminate duplicates Z: 23 12.403 1.828 0.702 0.390 0.818 0.545 CB 1.168 33 residues pruned to eliminate duplicates Z: 88 53.561 2.165 0.734 0.534 0.943 0.701 CB 1.569 88 residues pruned to eliminate duplicates Z: 91 50.532 2.136 0.663 0.536 0.944 0.689 CB 1.533 91 residues pruned to eliminate duplicates Z: 99 50.713 2.106 0.641 0.527 0.949 0.663 CB 1.521 99 residues pruned to eliminate duplicates Z: 64 45.794 2.144 0.853 0.479 0.921 0.714 CB 1.612 64 residues pruned to eliminate duplicates Z: 89 49.515 2.135 0.711 0.508 0.920 0.670 CB 1.557 89 residues pruned to eliminate duplicates Z: 99 52.529 2.119 0.749 0.513 0.939 0.653 CB 1.507 99 residues pruned to eliminate duplicates Z: 41 41.825 2.206 0.790 0.554 0.975 0.700 CA 1.629 41 residues pruned to eliminate duplicates Z: 78 58.403 2.179 0.815 0.557 0.974 0.714 CB 1.635 78 residues pruned to eliminate duplicates Z: 87 53.174 2.149 0.743 0.539 0.942 0.698 CB 1.565 87 residues pruned to eliminate duplicates Z: 89 55.105 2.159 0.705 0.543 0.977 0.784 CB 1.567 89 residues pruned to eliminate duplicates Z: 61 49.899 2.199 0.832 0.504 0.933 0.683 CB 1.707 61 residues pruned to eliminate duplicates Z: 92 51.014 2.155 0.583 0.546 0.956 0.703 CB 1.568 92 residues pruned to eliminate duplicates Z: 86 56.046 2.186 0.722 0.538 0.988 0.659 CB 1.575 86 residues pruned to eliminate duplicates Z: 43 41.515 2.147 0.832 0.560 0.952 0.619 CA 1.614 43 residues pruned to eliminate duplicates Z: 87 57.781 2.181 0.794 0.547 0.965 0.686 CB 1.576 87 residues pruned to eliminate duplicates Z: 87 55.366 2.172 0.743 0.553 0.965 0.686 CB 1.552 87 residues pruned to eliminate duplicates Z: 30 36.203 2.145 0.668 0.671 1.000 0.621 CA 1.605 30 residues pruned to eliminate duplicates Z: 87 53.706 2.167 0.733 0.545 0.930 0.686 CB 1.587 87 residues pruned to eliminate duplicates Z: 99 53.118 2.123 0.746 0.529 0.908 0.633 CB 1.549 112 residues pruned to eliminate duplicates Z: 78 53.226 2.167 0.764 0.538 0.948 0.662 CB 1.613 78 residues pruned to eliminate duplicates Z: 69 53.432 2.182 0.775 0.572 0.971 0.735 CB 1.607 69 residues pruned to eliminate duplicates Z: 85 53.681 2.150 0.770 0.533 0.952 0.690 CB 1.564 85 residues pruned to eliminate duplicates Z: 83 54.739 2.172 0.785 0.529 0.939 0.695 CB 1.614 83 residues pruned to eliminate duplicates Z: 89 56.770 2.160 0.810 0.520 0.966 0.648 CB 1.570 89 residues pruned to eliminate duplicates Z: 88 52.490 2.153 0.712 0.538 0.954 0.736 CB 1.541 88 residues pruned to eliminate duplicates Z: 87 54.314 2.173 0.779 0.536 0.942 0.640 CB 1.553 87 residues pruned to eliminate duplicates Z: 87 56.217 2.172 0.769 0.533 0.977 0.674 CB 1.563 87 residues pruned to eliminate duplicates Z: 80 53.995 2.195 0.748 0.538 0.949 0.658 CB 1.607 80 residues pruned to eliminate duplicates Z: 78 56.778 2.209 0.747 0.528 0.987 0.675 CA 1.653 78 residues pruned to eliminate duplicates Z: 79 55.379 2.178 0.871 0.532 0.923 0.692 CB 1.615 79 residues pruned to eliminate duplicates Z: 61 50.307 2.192 0.858 0.504 0.933 0.717 CB 1.702 61 residues pruned to eliminate duplicates Z: 79 54.991 2.182 0.753 0.535 0.974 0.731 CB 1.615 79 residues pruned to eliminate duplicates Z: 61 49.705 2.185 0.811 0.517 0.967 0.667 CB 1.650 61 residues pruned to eliminate duplicates Z: 66 45.542 2.165 0.742 0.519 0.908 0.754 CB 1.619 66 residues pruned to eliminate duplicates Z: 81 56.733 2.186 0.769 0.553 0.975 0.700 CB 1.597 81 residues pruned to eliminate duplicates Z: 88 54.359 2.137 0.754 0.546 0.954 0.713 CB 1.558 88 residues pruned to eliminate duplicates Z: 81 51.463 2.189 0.669 0.541 0.950 0.738 CB 1.593 81 residues pruned to eliminate duplicates Z: 86 54.562 2.177 0.738 0.538 0.965 0.647 CB 1.561 86 residues pruned to eliminate duplicates Z: 93 52.518 2.127 0.741 0.542 0.946 0.707 CB 1.500 93 residues pruned to eliminate duplicates Z: 87 54.569 2.178 0.741 0.537 0.953 0.663 CB 1.569 87 residues pruned to eliminate duplicates Z: 92 54.554 2.136 0.798 0.519 0.967 0.593 CB 1.511 92 residues pruned to eliminate duplicates Z: 51 32.263 2.102 0.611 0.528 0.960 0.740 CB 1.365 51 residues pruned to eliminate duplicates Z: 80 57.730 2.176 0.787 0.563 0.987 0.734 CB 1.592 80 residues pruned to eliminate duplicates Z: 92 49.586 2.106 0.817 0.477 0.934 0.484 CB 1.489 92 residues pruned to eliminate duplicates Z: 90 53.759 2.141 0.756 0.537 0.978 0.652 CB 1.495 90 residues pruned to eliminate duplicates Z: 83 54.172 2.185 0.729 0.533 0.963 0.707 CB 1.591 83 residues pruned to eliminate duplicates Z: 81 53.157 2.145 0.773 0.509 0.963 0.663 CB 1.609 81 residues pruned to eliminate duplicates Z: 77 56.503 2.217 0.768 0.547 0.961 0.737 CB 1.645 77 residues pruned to eliminate duplicates Z: 104 54.881 2.114 0.736 0.523 0.961 0.728 CB 1.499 104 residues pruned to eliminate duplicates Z: 79 55.502 2.150 0.785 0.554 0.987 0.628 CB 1.573 79 residues pruned to eliminate duplicates Z: 79 43.577 2.104 0.777 0.444 0.936 0.538 CB 1.495 96 residues pruned to eliminate duplicates Z: 77 58.020 2.184 0.865 0.546 0.961 0.684 CB 1.627 77 residues pruned to eliminate duplicates Z: 87 53.139 2.157 0.684 0.535 0.988 0.686 CB 1.542 87 residues pruned to eliminate duplicates Z: 78 59.191 2.186 0.804 0.553 0.987 0.753 CB 1.646 78 residues pruned to eliminate duplicates Z: 68 38.230 2.070 0.622 0.479 0.985 0.716 CB 1.441 68 residues pruned to eliminate duplicates Z: 74 50.955 2.126 0.807 0.542 0.959 0.699 CB 1.554 74 residues pruned to eliminate duplicates Z: 88 52.411 2.145 0.777 0.541 0.943 0.655 CB 1.502 88 residues pruned to eliminate duplicates Z: 91 55.752 2.159 0.704 0.576 0.956 0.722 CB 1.553 91 residues pruned to eliminate duplicates Z: 91 56.270 2.150 0.786 0.542 0.967 0.678 CB 1.532 91 residues pruned to eliminate duplicates Z: 79 51.183 2.159 0.739 0.537 0.936 0.731 CB 1.591 79 residues pruned to eliminate duplicates Z: 80 55.790 2.157 0.815 0.543 0.962 0.709 CB 1.598 80 residues pruned to eliminate duplicates Z: 86 58.757 2.187 0.790 0.540 0.988 0.706 CB 1.583 86 residues pruned to eliminate duplicates Z: 81 53.104 2.170 0.763 0.536 0.963 0.688 CB 1.556 81 residues pruned to eliminate duplicates Z: 87 55.907 2.184 0.723 0.551 0.977 0.674 CB 1.560 87 residues pruned to eliminate duplicates Z: 88 56.524 2.168 0.764 0.548 0.977 0.713 CB 1.548 88 residues pruned to eliminate duplicates Z: 92 52.165 2.117 0.721 0.552 0.956 0.681 CB 1.492 99 residues pruned to eliminate duplicates Z: 86 55.630 2.160 0.741 0.552 0.976 0.659 CB 1.562 86 residues pruned to eliminate duplicates Z: 80 55.785 2.179 0.756 0.532 0.987 0.658 CA 1.610 80 residues pruned to eliminate duplicates Z: 89 54.153 2.158 0.694 0.538 0.989 0.682 CB 1.539 89 residues pruned to eliminate duplicates Z: 89 54.053 2.152 0.748 0.530 0.966 0.693 CB 1.539 89 residues pruned to eliminate duplicates Z: 86 55.898 2.132 0.793 0.555 0.965 0.718 CB 1.559 86 residues pruned to eliminate duplicates Z: 86 56.250 2.188 0.705 0.560 0.965 0.694 CB 1.599 86 residues pruned to eliminate duplicates Z: 81 57.373 2.199 0.796 0.556 0.950 0.700 CB 1.619 81 residues pruned to eliminate duplicates Z: 87 57.538 2.176 0.754 0.549 0.988 0.674 CB 1.568 87 residues pruned to eliminate duplicates Z: 48 34.782 2.134 0.601 0.514 0.979 0.681 CB 1.497 48 residues pruned to eliminate duplicates Z: 88 57.326 2.167 0.713 0.559 0.989 0.747 CB 1.581 88 residues pruned to eliminate duplicates Z: 87 52.236 2.143 0.725 0.543 0.942 0.674 CB 1.552 87 residues pruned to eliminate duplicates Z: 87 52.578 2.152 0.658 0.539 0.965 0.674 CB 1.584 87 residues pruned to eliminate duplicates Z: 81 54.852 2.186 0.692 0.552 0.975 0.688 CB 1.616 81 residues pruned to eliminate duplicates Z: 16 7.288 1.832 0.244 0.470 0.867 0.600 CB 0.982 16 residues pruned to eliminate duplicates Z: 87 54.635 2.164 0.722 0.546 0.942 0.698 CB 1.605 87 residues pruned to eliminate duplicates Z: 8 11.634 1.954 0.707 0.668 1.000 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 88 57.676 2.180 0.754 0.537 0.989 0.678 CB 1.578 88 residues pruned to eliminate duplicates Z: 15 9.096 1.828 0.382 0.555 1.000 0.571 CB 0.912 15 residues pruned to eliminate duplicates Z: 13 14.003 1.910 0.520 0.708 1.000 0.917 CB 1.153 13 residues pruned to eliminate duplicates Z: 93 56.614 2.141 0.761 0.558 0.967 0.707 CB 1.530 93 residues pruned to eliminate duplicates Z: 91 58.891 2.168 0.745 0.560 0.989 0.689 CB 1.566 91 residues pruned to eliminate duplicates Z: 29 12.552 1.717 0.462 0.454 0.929 0.536 CB 1.066 29 residues pruned to eliminate duplicates Z: 112 57.335 2.137 0.696 0.551 0.955 0.694 CB 1.496 112 residues pruned to eliminate duplicates Z: 14 6.677 1.737 0.387 0.391 0.846 0.538 CB 1.020 Z: 6 7.487 1.583 0.922 0.370 1.000 0.400 CB 1.264 Z: 6 3.722 1.480 1.145 0.408 0.600 0.400 CA 0.963 Z: 6 6.090 1.441 0.987 0.460 1.000 0.800 N 0.991 Z: 18 23.800 2.006 0.625 0.915 1.000 0.941 CB 1.251 18 residues pruned to eliminate duplicates Z: 29 23.836 1.981 0.577 0.648 0.964 0.714 CB 1.302 29 residues pruned to eliminate duplicates Z: 51 21.393 1.975 0.501 0.542 0.820 0.540 CB 1.194 51 residues pruned to eliminate duplicates Z: 26 26.613 2.078 0.526 0.714 0.960 0.760 CB 1.439 26 residues pruned to eliminate duplicates Z: 27 22.280 2.046 0.513 0.698 0.885 0.615 CB 1.332 27 residues pruned to eliminate duplicates Z: 58 32.006 2.011 0.656 0.590 0.877 0.614 CB 1.331 29 residues pruned to eliminate duplicates Z: 19 19.967 1.931 0.395 0.865 1.000 0.833 CB 1.279 19 residues pruned to eliminate duplicates Z: 53 34.651 2.078 0.624 0.589 0.923 0.615 CB 1.416 57 residues pruned to eliminate duplicates Z: 18 30.678 2.023 0.929 0.908 1.000 0.824 CB 1.354 18 residues pruned to eliminate duplicates Z: 40 36.030 2.027 0.807 0.645 0.949 0.590 CB 1.451 40 residues pruned to eliminate duplicates Z: 28 28.469 2.012 0.714 0.685 0.963 0.704 CB 1.392 28 residues pruned to eliminate duplicates Z: 30 26.379 1.955 0.755 0.644 0.966 0.621 CB 1.293 30 residues pruned to eliminate duplicates Z: 24 25.564 1.955 0.858 0.693 0.913 0.696 CA 1.346 24 residues pruned to eliminate duplicates Z: 27 28.419 2.042 0.885 0.708 0.885 0.654 CB 1.355 27 residues pruned to eliminate duplicates Z: 26 31.761 2.050 0.891 0.704 0.960 0.560 CB 1.417 26 residues pruned to eliminate duplicates Z: 30 27.208 1.946 0.804 0.654 0.931 0.448 CB 1.340 30 residues pruned to eliminate duplicates Z: 67 37.941 1.998 0.737 0.589 0.955 0.591 CB 1.294 67 residues pruned to eliminate duplicates Z: 25 32.763 2.113 0.899 0.742 1.000 0.750 CB 1.342 25 residues pruned to eliminate duplicates Z: 34 23.637 1.885 0.807 0.611 0.848 0.606 CB 1.282 34 residues pruned to eliminate duplicates Z: 25 32.576 2.101 0.911 0.745 0.958 0.792 CB 1.388 25 residues pruned to eliminate duplicates Z: 41 27.078 2.001 0.731 0.638 0.800 0.525 CB 1.358 41 residues pruned to eliminate duplicates Z: 26 31.350 2.067 0.902 0.734 0.960 0.640 CB 1.346 26 residues pruned to eliminate duplicates Z: 28 29.610 1.988 0.879 0.716 0.963 0.630 CB 1.303 28 residues pruned to eliminate duplicates Z: 28 26.723 1.999 0.797 0.675 0.926 0.370 CB 1.316 28 residues pruned to eliminate duplicates Z: 13 12.768 1.942 0.641 0.552 0.833 0.333 CB 1.320 Z: 6 3.902 1.781 0.943 0.247 0.600 0.200 CB 1.125 6 residues pruned to eliminate duplicates Z: 13 12.476 1.934 0.669 0.494 0.833 0.417 CA 1.347 13 residues pruned to eliminate duplicates Z: 6 3.587 1.614 0.436 0.271 0.800 0.000 N 1.122 6 residues pruned to eliminate duplicates Z: 9 17.800 2.047 0.743 0.688 1.000 0.625 CA 1.484 13 residues pruned to eliminate duplicates Z: 8 8.479 1.748 0.358 0.878 1.000 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 6.398 1.733 0.044 0.858 1.000 0.857 CB 0.985 8 residues pruned to eliminate duplicates Z: 10 8.151 1.702 0.547 0.762 0.889 0.667 CB 0.920 10 residues pruned to eliminate duplicates Z: 16 15.287 1.639 0.937 0.621 0.867 0.600 CB 1.280 8 residues pruned to eliminate duplicates Z: 8 8.862 1.793 0.354 0.876 1.000 0.714 CB 1.003 8 residues pruned to eliminate duplicates Z: 8 8.106 1.781 0.305 0.878 1.000 0.714 CB 0.957 8 residues pruned to eliminate duplicates Z: 8 8.803 1.787 0.464 0.881 1.000 0.857 CB 0.920 8 residues pruned to eliminate duplicates Z: 10 12.111 1.821 0.863 0.545 0.889 0.889 CB 1.281 10 residues pruned to eliminate duplicates Z: 7 8.759 1.784 1.056 0.502 1.000 0.500 CA 0.973 Z: 7 4.783 1.557 0.962 0.252 0.667 0.333 N 1.275 14 residues pruned to eliminate duplicates Z: 10 12.935 1.790 0.926 0.537 1.000 0.667 CA 1.206 10 residues pruned to eliminate duplicates Z: 53 29.816 1.922 0.790 0.539 0.962 0.519 CB 1.203 69 residues pruned to eliminate duplicates Z: 35 28.715 2.008 0.920 0.554 0.882 0.618 CB 1.373 Z: 6 5.407 1.703 0.657 0.307 0.800 0.200 CB 1.328 6 residues pruned to eliminate duplicates Z: 36 22.525 1.997 0.739 0.485 0.886 0.543 CB 1.256 71 residues pruned to eliminate duplicates Z: 13 16.249 2.079 0.775 0.612 0.833 0.417 CB 1.371 Z: 6 4.723 1.484 0.985 0.434 0.600 0.400 CB 1.279 6 residues pruned to eliminate duplicates Z: 6 2.879 1.316 0.405 0.389 0.800 0.600 C 0.979 Z: 7 4.519 1.746 0.176 0.526 0.833 0.833 CA 1.050 7 residues pruned to eliminate duplicates Z: 32 21.330 2.032 0.750 0.449 0.839 0.581 CB 1.354 51 residues pruned to eliminate duplicates Z: 33 21.581 2.002 0.824 0.469 0.844 0.594 CB 1.278 33 residues pruned to eliminate duplicates Z: 36 20.822 1.967 0.731 0.455 0.914 0.600 CB 1.184 36 residues pruned to eliminate duplicates Z: 9 4.281 1.784 0.410 0.358 0.750 0.625 CB 0.935 9 residues pruned to eliminate duplicates 303 residues left after pruning, divided into chains as follows: A: 9 B: 34 C: 21 D: 22 E: 8 F: 28 G: 172 H: 9 CC for partial structure against native data = 34.89 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.414, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.614, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2016 peaks > 0.5 sigma used to seed fragment search Space for about 464 unique residues taking solvent into account 428 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 86 58.457 2.155 0.802 0.549 0.965 0.729 CA 1.614 B: 18 29.555 2.074 0.712 0.910 1.000 0.941 CB 1.432 C: 20 25.930 2.114 0.368 0.854 0.947 0.684 CB 1.604 20 residues pruned to eliminate duplicates D: 12 16.332 1.955 0.500 0.884 0.909 0.727 CA 1.335 E: 12 22.744 2.005 0.930 0.915 0.909 0.818 CB 1.378 12 residues pruned to eliminate duplicates F: 15 27.366 2.080 0.580 0.891 1.000 0.929 CA 1.599 G: 15 23.216 2.168 0.301 0.914 1.000 0.929 CA 1.556 15 residues pruned to eliminate duplicates H: 10 22.835 2.156 0.909 0.875 1.000 0.889 CB 1.345 10 residues pruned to eliminate duplicates I: 12 19.715 1.907 0.840 0.894 1.000 0.636 CB 1.215 12 residues pruned to eliminate duplicates J: 13 31.691 2.240 0.714 0.932 1.000 0.583 CB 1.664 13 residues pruned to eliminate duplicates K: 89 58.542 2.144 0.833 0.532 0.966 0.659 CB 1.593 86 residues pruned to eliminate duplicates L: 23 22.797 2.134 0.658 0.616 0.818 0.636 CB 1.504 16 residues pruned to eliminate duplicates M: 9 12.430 1.871 0.218 0.870 1.000 0.750 CA 1.407 9 residues pruned to eliminate duplicates N: 78 56.660 2.215 0.741 0.548 0.948 0.727 CB 1.686 79 residues pruned to eliminate duplicates O: 18 34.294 2.083 0.876 0.899 1.000 0.765 CB 1.522 18 residues pruned to eliminate duplicates P: 7 3.600 1.571 0.422 0.373 0.667 0.500 CA 1.131 Q: 11 18.635 1.984 0.580 0.877 0.900 0.600 N 1.516 11 residues pruned to eliminate duplicates R: 15 23.739 1.998 1.000 0.842 1.000 0.571 CB 1.183 S: 19 26.352 1.992 0.708 0.887 1.000 0.889 CB 1.316 19 residues pruned to eliminate duplicates T: 12 15.714 1.992 0.593 0.877 0.818 0.545 CB 1.325 12 residues pruned to eliminate duplicates U: 8 7.598 1.974 -0.067 0.807 0.857 0.429 CB 1.392 8 residues pruned to eliminate duplicates V: 18 29.272 2.217 0.577 0.870 0.882 0.765 CA 1.679 18 residues pruned to eliminate duplicates W: 9 18.405 2.044 0.672 0.891 1.000 0.750 CB 1.369 X: 19 29.012 2.155 0.395 0.895 1.000 0.722 CA 1.631 19 residues pruned to eliminate duplicates Y: 18 34.040 2.098 1.009 0.877 0.941 0.706 CB 1.511 18 residues pruned to eliminate duplicates Z: 14 13.383 1.978 0.725 0.591 0.846 0.538 CB 1.178 Z: 18 29.282 2.052 0.861 0.890 0.941 0.706 CB 1.421 18 residues pruned to eliminate duplicates Z: 18 32.165 2.027 0.803 0.926 1.000 0.882 CA 1.497 18 residues pruned to eliminate duplicates Z: 15 19.825 1.929 0.914 0.811 0.929 0.571 CB 1.179 15 residues pruned to eliminate duplicates Z: 18 27.326 1.883 0.849 0.922 0.941 0.882 CA 1.422 18 residues pruned to eliminate duplicates Z: 13 19.818 1.875 0.770 0.926 0.917 0.750 CA 1.319 12 residues pruned to eliminate duplicates Z: 17 42.815 2.244 0.920 0.920 1.000 0.750 CB 1.749 17 residues pruned to eliminate duplicates Z: 10 11.444 1.889 0.001 0.845 1.000 0.778 CA 1.500 Z: 79 52.899 2.185 0.710 0.534 0.936 0.692 CA 1.657 79 residues pruned to eliminate duplicates Z: 13 20.983 2.219 0.224 0.921 1.000 1.000 CB 1.570 13 residues pruned to eliminate duplicates Z: 88 54.512 2.155 0.716 0.556 0.977 0.736 CB 1.532 88 residues pruned to eliminate duplicates Z: 48 49.155 2.242 0.740 0.580 1.000 0.596 CA 1.702 48 residues pruned to eliminate duplicates Z: 79 52.133 2.154 0.696 0.554 0.949 0.718 CA 1.616 78 residues pruned to eliminate duplicates Z: 14 14.139 2.031 0.602 0.456 1.000 0.615 CA 1.261 Z: 8 8.260 2.084 -0.131 0.810 0.857 0.571 CB 1.535 8 residues pruned to eliminate duplicates Z: 42 32.866 2.137 0.577 0.576 0.878 0.732 CA 1.612 25 residues pruned to eliminate duplicates Z: 90 53.574 2.135 0.741 0.536 0.933 0.798 CB 1.582 90 residues pruned to eliminate duplicates Z: 13 25.617 2.143 0.650 0.882 1.000 0.417 CA 1.514 13 residues pruned to eliminate duplicates Z: 15 28.993 2.162 0.594 0.943 1.000 0.714 CB 1.559 15 residues pruned to eliminate duplicates Z: 16 23.371 1.936 1.118 0.842 0.933 0.533 CB 1.175 16 residues pruned to eliminate duplicates Z: 10 9.773 1.795 0.206 0.732 0.889 0.556 CA 1.374 10 residues pruned to eliminate duplicates Z: 18 26.836 2.060 0.593 0.918 0.941 0.941 CA 1.487 18 residues pruned to eliminate duplicates Z: 10 9.180 1.737 0.235 0.714 0.889 0.667 CA 1.323 11 residues pruned to eliminate duplicates Z: 7 7.361 2.083 -0.164 0.839 0.833 0.500 CB 1.546 7 residues pruned to eliminate duplicates Z: 10 17.094 1.857 0.874 0.891 0.889 0.889 CB 1.324 10 residues pruned to eliminate duplicates Z: 18 34.582 2.230 0.597 0.908 1.000 0.941 CA 1.672 18 residues pruned to eliminate duplicates Z: 11 29.262 2.168 1.040 0.924 1.000 0.600 CB 1.469 11 residues pruned to eliminate duplicates Z: 9 17.488 1.998 0.790 0.793 1.000 0.500 CB 1.337 9 residues pruned to eliminate duplicates Z: 87 54.028 2.166 0.693 0.542 0.965 0.686 CB 1.579 87 residues pruned to eliminate duplicates Z: 30 23.843 2.059 0.406 0.555 0.931 0.759 CA 1.556 33 residues pruned to eliminate duplicates Z: 25 15.485 1.885 0.781 0.517 0.875 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 11 20.059 2.003 0.825 0.890 0.900 0.700 CB 1.386 13 residues pruned to eliminate duplicates Z: 19 37.559 2.148 0.734 0.893 1.000 0.778 CB 1.707 19 residues pruned to eliminate duplicates Z: 18 32.849 2.074 0.948 0.909 1.000 0.824 CB 1.400 18 residues pruned to eliminate duplicates Z: 9 14.559 2.020 0.733 0.819 0.875 0.750 CB 1.274 9 residues pruned to eliminate duplicates Z: 8 10.079 1.960 0.230 0.721 1.000 0.571 CA 1.294 8 residues pruned to eliminate duplicates Z: 10 23.556 2.204 0.748 0.882 1.000 0.556 CB 1.475 10 residues pruned to eliminate duplicates Z: 10 15.049 1.968 0.439 0.794 1.000 0.444 CA 1.369 9 residues pruned to eliminate duplicates Z: 18 30.505 2.068 0.981 0.896 0.941 0.588 CB 1.375 18 residues pruned to eliminate duplicates Z: 20 31.881 2.051 0.843 0.853 0.947 0.789 CA 1.510 20 residues pruned to eliminate duplicates Z: 8 22.215 2.247 0.727 0.889 1.000 0.429 CA 1.558 8 residues pruned to eliminate duplicates Z: 25 20.013 1.931 0.546 0.597 0.958 0.750 CB 1.303 Z: 13 21.543 2.172 0.607 0.861 0.917 0.750 CA 1.428 13 residues pruned to eliminate duplicates Z: 14 14.504 2.036 0.640 0.532 0.923 0.462 CB 1.265 14 residues pruned to eliminate duplicates Z: 14 17.839 2.056 0.475 0.896 0.923 0.846 CA 1.265 14 residues pruned to eliminate duplicates Z: 11 9.578 1.693 0.319 0.521 0.900 0.600 O 1.476 7 residues pruned to eliminate duplicates Z: 13 32.152 2.191 0.833 0.938 1.000 0.500 CB 1.607 19 residues pruned to eliminate duplicates Z: 19 24.430 2.003 0.581 0.861 0.944 0.778 CB 1.414 19 residues pruned to eliminate duplicates Z: 15 21.644 2.109 0.335 0.891 1.000 0.857 CA 1.476 15 residues pruned to eliminate duplicates Z: 18 30.693 2.068 0.742 0.899 1.000 0.824 CA 1.476 18 residues pruned to eliminate duplicates Z: 14 8.494 1.711 0.415 0.375 0.846 0.462 CA 1.314 Z: 14 19.104 1.875 1.018 0.926 0.846 0.538 CB 1.161 13 residues pruned to eliminate duplicates Z: 13 13.084 1.856 0.711 0.476 0.917 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 47 32.394 1.987 0.511 0.651 0.935 0.717 CB 1.478 43 residues pruned to eliminate duplicates Z: 11 24.422 2.199 0.534 0.911 1.000 0.800 CB 1.623 11 residues pruned to eliminate duplicates Z: 19 30.358 1.982 0.868 0.908 1.000 0.944 CB 1.372 19 residues pruned to eliminate duplicates Z: 17 21.037 1.882 0.696 0.828 0.938 0.625 CB 1.323 17 residues pruned to eliminate duplicates Z: 13 7.375 1.845 0.480 0.411 0.833 0.417 CB 1.027 13 residues pruned to eliminate duplicates Z: 10 10.884 1.596 1.163 0.560 0.889 0.778 CA 1.115 Z: 13 11.907 1.965 0.482 0.530 0.833 0.583 CA 1.375 13 residues pruned to eliminate duplicates Z: 29 24.243 2.071 0.506 0.578 0.857 0.536 CA 1.590 29 residues pruned to eliminate duplicates Z: 37 22.535 1.789 0.784 0.529 0.917 0.639 CB 1.248 23 residues pruned to eliminate duplicates Z: 7 5.649 1.433 0.708 0.730 1.000 0.833 CA 0.766 Z: 6 3.187 1.893 0.478 0.470 0.600 0.600 CB 0.876 Z: 19 26.311 1.977 0.582 0.894 1.000 0.889 CB 1.422 19 residues pruned to eliminate duplicates Z: 9 13.761 2.078 0.346 0.912 1.000 1.000 CB 1.232 9 residues pruned to eliminate duplicates Z: 84 54.427 2.169 0.719 0.533 0.964 0.675 CB 1.609 84 residues pruned to eliminate duplicates Z: 11 12.814 2.035 0.260 0.863 1.000 0.700 CB 1.160 11 residues pruned to eliminate duplicates Z: 80 52.079 2.184 0.693 0.533 0.937 0.696 CB 1.638 80 residues pruned to eliminate duplicates Z: 11 12.961 1.956 0.539 0.656 1.000 0.600 CB 1.178 Z: 11 19.436 2.055 0.513 0.915 1.000 0.800 CB 1.396 11 residues pruned to eliminate duplicates Z: 19 33.875 2.024 0.896 0.906 1.000 0.611 CB 1.479 19 residues pruned to eliminate duplicates Z: 13 21.795 2.159 0.506 0.869 0.917 0.750 CB 1.542 13 residues pruned to eliminate duplicates Z: 82 58.559 2.201 0.762 0.562 0.963 0.728 CB 1.641 82 residues pruned to eliminate duplicates Z: 13 20.858 2.152 0.419 0.905 0.917 0.833 CB 1.531 13 residues pruned to eliminate duplicates Z: 8 8.216 1.997 0.957 0.439 0.857 0.429 CB 0.987 8 residues pruned to eliminate duplicates Z: 14 27.000 1.969 1.303 0.933 0.923 0.615 CB 1.248 16 residues pruned to eliminate duplicates Z: 11 19.606 1.934 0.496 0.909 1.000 0.700 CA 1.521 11 residues pruned to eliminate duplicates Z: 6 3.320 1.656 0.013 0.732 0.800 0.800 CA 0.898 Z: 15 25.286 2.135 0.436 0.937 1.000 0.929 CB 1.534 15 residues pruned to eliminate duplicates Z: 19 31.213 2.124 0.667 0.858 0.944 0.778 CB 1.620 19 residues pruned to eliminate duplicates Z: 78 54.833 2.180 0.795 0.533 0.948 0.649 CB 1.630 78 residues pruned to eliminate duplicates Z: 13 27.329 2.233 0.605 0.937 1.000 0.917 CB 1.532 13 residues pruned to eliminate duplicates Z: 6 4.357 1.628 0.401 0.808 0.800 0.600 CB 0.817 6 residues pruned to eliminate duplicates Z: 8 11.142 2.195 0.372 0.334 1.000 0.857 CA 1.676 8 residues pruned to eliminate duplicates Z: 15 20.772 2.139 0.226 0.917 1.000 0.929 CA 1.495 15 residues pruned to eliminate duplicates Z: 41 35.874 2.162 0.625 0.566 0.975 0.775 CA 1.554 37 residues pruned to eliminate duplicates Z: 16 7.337 1.711 0.253 0.390 0.800 0.533 CB 1.242 13 residues pruned to eliminate duplicates Z: 14 8.796 1.887 0.613 0.457 0.769 0.615 CB 1.088 14 residues pruned to eliminate duplicates Z: 10 12.172 2.086 0.278 0.823 0.889 0.778 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 11.614 1.721 1.172 0.659 1.000 0.857 CB 1.013 8 residues pruned to eliminate duplicates Z: 13 19.258 1.820 0.840 0.901 0.917 0.667 CA 1.293 13 residues pruned to eliminate duplicates Z: 36 16.255 1.840 0.545 0.409 0.914 0.486 CB 1.163 36 residues pruned to eliminate duplicates Z: 13 17.240 1.916 0.870 0.868 0.917 0.667 CB 1.108 13 residues pruned to eliminate duplicates Z: 14 19.797 2.089 0.475 0.894 1.000 0.846 CA 1.278 14 residues pruned to eliminate duplicates Z: 6 7.211 1.710 0.450 0.685 1.000 0.800 CB 1.098 Z: 14 19.573 2.183 0.058 0.916 1.000 1.000 CB 1.660 14 residues pruned to eliminate duplicates Z: 14 28.981 2.139 0.715 0.908 1.000 0.846 CB 1.556 14 residues pruned to eliminate duplicates Z: 9 16.437 1.973 0.362 0.892 1.000 0.875 CA 1.553 9 residues pruned to eliminate duplicates Z: 10 11.542 2.050 0.201 0.829 0.889 0.889 CB 1.323 10 residues pruned to eliminate duplicates Z: 6 5.596 1.492 0.381 0.559 1.000 0.800 CA 1.146 5 residues pruned to eliminate duplicates Z: 15 28.926 2.131 0.607 0.944 1.000 0.929 CA 1.563 15 residues pruned to eliminate duplicates Z: 6 14.589 2.252 0.353 0.793 1.000 0.600 CB 1.657 6 residues pruned to eliminate duplicates Z: 78 56.339 2.221 0.731 0.566 0.961 0.779 CB 1.629 78 residues pruned to eliminate duplicates Z: 34 30.209 2.060 0.703 0.586 0.879 0.576 CB 1.571 34 residues pruned to eliminate duplicates Z: 15 13.389 1.921 0.632 0.547 0.929 0.500 CB 1.174 15 residues pruned to eliminate duplicates Z: 10 10.796 1.742 0.505 0.722 0.889 0.667 CA 1.263 10 residues pruned to eliminate duplicates Z: 33 30.820 2.055 0.724 0.558 0.938 0.594 CA 1.549 33 residues pruned to eliminate duplicates Z: 16 20.924 1.882 0.779 0.905 0.933 0.733 CA 1.230 16 residues pruned to eliminate duplicates Z: 25 17.267 1.899 0.487 0.600 0.875 0.708 CB 1.296 25 residues pruned to eliminate duplicates Z: 25 22.316 1.971 0.674 0.488 0.917 0.542 CA 1.525 25 residues pruned to eliminate duplicates Z: 10 23.496 2.198 0.777 0.918 1.000 0.889 CB 1.415 10 residues pruned to eliminate duplicates Z: 9 11.677 2.096 0.160 0.908 1.000 1.000 CB 1.206 9 residues pruned to eliminate duplicates Z: 91 54.394 2.168 0.670 0.552 0.956 0.733 CB 1.575 91 residues pruned to eliminate duplicates Z: 10 8.945 1.887 0.198 0.814 1.000 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 14 24.811 2.179 0.401 0.939 1.000 0.923 CB 1.565 14 residues pruned to eliminate duplicates Z: 87 58.964 2.187 0.744 0.559 0.965 0.733 CB 1.632 87 residues pruned to eliminate duplicates Z: 11 12.123 1.663 0.322 0.848 1.000 0.600 CA 1.294 10 residues pruned to eliminate duplicates Z: 24 18.356 2.070 0.496 0.319 0.957 0.565 CB 1.576 24 residues pruned to eliminate duplicates Z: 87 55.767 2.177 0.695 0.556 0.965 0.733 CA 1.599 87 residues pruned to eliminate duplicates Z: 7 5.447 1.549 0.029 0.686 1.000 0.500 CB 1.177 Z: 9 13.547 1.963 0.726 0.710 0.875 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 10 9.986 1.965 0.983 0.594 0.778 0.667 CB 1.004 10 residues pruned to eliminate duplicates Z: 10 8.441 1.960 0.119 0.578 0.778 0.778 CB 1.530 5 residues pruned to eliminate duplicates Z: 9 9.067 1.795 0.357 0.580 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 26 17.355 1.919 0.369 0.603 0.880 0.840 CB 1.360 26 residues pruned to eliminate duplicates Z: 8 4.176 1.725 0.401 0.491 1.000 0.429 CB 0.659 8 residues pruned to eliminate duplicates Z: 26 16.833 1.873 0.227 0.575 0.960 0.640 CB 1.419 26 residues pruned to eliminate duplicates Z: 87 56.865 2.165 0.844 0.554 0.953 0.767 CB 1.528 87 residues pruned to eliminate duplicates Z: 8 4.338 1.677 0.209 0.294 0.857 0.429 CB 1.190 Z: 9 15.838 2.179 0.487 0.860 0.875 0.750 CA 1.453 9 residues pruned to eliminate duplicates Z: 7 9.201 1.779 0.590 0.481 1.000 0.333 CA 1.354 7 residues pruned to eliminate duplicates Z: 75 58.621 2.254 0.685 0.562 0.986 0.743 CA 1.714 75 residues pruned to eliminate duplicates Z: 59 41.491 2.155 0.751 0.499 0.931 0.638 CB 1.552 76 residues pruned to eliminate duplicates Z: 59 47.419 2.159 0.775 0.526 0.966 0.672 CB 1.641 59 residues pruned to eliminate duplicates Z: 42 46.169 2.194 0.854 0.629 0.951 0.732 CA 1.651 43 residues pruned to eliminate duplicates Z: 18 30.158 2.175 0.482 0.866 1.000 0.647 CA 1.662 18 residues pruned to eliminate duplicates Z: 9 14.775 2.082 0.454 0.905 1.000 0.875 CB 1.228 9 residues pruned to eliminate duplicates Z: 27 13.284 1.908 0.603 0.461 0.846 0.654 CB 1.047 27 residues pruned to eliminate duplicates Z: 13 25.901 2.201 0.594 0.922 0.917 0.917 CB 1.636 13 residues pruned to eliminate duplicates Z: 81 53.228 2.158 0.726 0.544 0.938 0.675 CB 1.632 81 residues pruned to eliminate duplicates Z: 18 32.144 2.071 0.872 0.913 1.000 0.941 CB 1.424 18 residues pruned to eliminate duplicates Z: 18 37.689 2.062 0.970 0.944 1.000 0.882 CB 1.559 18 residues pruned to eliminate duplicates Z: 78 56.127 2.208 0.678 0.563 0.987 0.701 CA 1.646 78 residues pruned to eliminate duplicates Z: 12 7.614 1.849 0.465 0.548 0.818 0.636 CB 0.989 12 residues pruned to eliminate duplicates Z: 19 12.638 1.875 0.654 0.496 0.778 0.444 CB 1.240 19 residues pruned to eliminate duplicates Z: 51 35.258 2.101 0.613 0.532 0.920 0.660 CA 1.549 90 residues pruned to eliminate duplicates Z: 15 13.051 1.958 0.714 0.532 0.857 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 21 29.790 2.069 1.003 0.805 0.900 0.650 CB 1.369 21 residues pruned to eliminate duplicates Z: 12 11.439 1.890 0.544 0.526 0.909 0.545 CB 1.267 Z: 37 31.597 2.123 0.569 0.613 0.889 0.694 CB 1.598 37 residues pruned to eliminate duplicates Z: 6 9.377 1.671 0.705 0.707 1.000 0.800 CA 1.220 6 residues pruned to eliminate duplicates Z: 17 35.583 2.137 1.067 0.943 1.000 0.562 CB 1.396 17 residues pruned to eliminate duplicates Z: 11 9.110 1.762 0.630 0.398 0.900 0.400 CB 1.241 Z: 6 6.279 1.976 0.245 0.481 0.800 0.600 CA 1.455 6 residues pruned to eliminate duplicates Z: 36 24.355 1.973 0.741 0.511 0.914 0.514 CB 1.297 36 residues pruned to eliminate duplicates Z: 80 55.247 2.209 0.741 0.547 0.924 0.722 CB 1.670 80 residues pruned to eliminate duplicates Z: 18 15.898 1.867 0.655 0.505 0.941 0.588 CA 1.320 10 residues pruned to eliminate duplicates Z: 86 55.822 2.159 0.778 0.535 0.953 0.765 CB 1.600 86 residues pruned to eliminate duplicates Z: 6 2.807 1.587 0.062 0.750 1.000 0.600 N 0.596 Z: 19 37.538 2.143 0.938 0.865 0.944 0.667 CB 1.653 19 residues pruned to eliminate duplicates Z: 79 58.988 2.195 0.747 0.568 0.974 0.769 CA 1.674 79 residues pruned to eliminate duplicates Z: 7 6.287 1.325 0.624 0.783 1.000 0.667 N 0.929 Z: 8 4.226 1.737 -0.164 0.577 0.857 0.571 CB 1.192 Z: 9 6.565 1.686 0.602 0.565 0.875 0.625 CB 0.922 Z: 93 50.645 2.135 0.646 0.541 0.946 0.717 CB 1.526 93 residues pruned to eliminate duplicates Z: 12 11.693 1.933 0.603 0.514 1.000 0.636 CB 1.122 12 residues pruned to eliminate duplicates Z: 35 21.572 1.813 0.709 0.566 0.912 0.618 CB 1.229 11 residues pruned to eliminate duplicates Z: 10 4.091 1.642 -0.210 0.578 1.000 0.667 CB 0.975 10 residues pruned to eliminate duplicates Z: 10 16.813 2.179 0.525 0.894 0.889 0.667 CB 1.361 10 residues pruned to eliminate duplicates Z: 11 12.796 1.953 0.499 0.797 0.900 0.800 CB 1.184 11 residues pruned to eliminate duplicates Z: 84 53.709 2.166 0.784 0.541 0.952 0.663 CB 1.540 84 residues pruned to eliminate duplicates Z: 11 12.317 1.986 0.147 0.837 1.000 0.900 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 9.986 2.098 0.329 0.755 0.833 0.667 CA 1.398 7 residues pruned to eliminate duplicates Z: 29 20.580 1.966 0.540 0.480 0.929 0.679 CA 1.413 28 residues pruned to eliminate duplicates Z: 81 33.122 1.922 0.690 0.530 0.887 0.550 CB 1.248 111 residues pruned to eliminate duplicates Z: 13 20.519 1.858 0.837 0.909 1.000 0.583 CA 1.232 13 residues pruned to eliminate duplicates Z: 32 31.759 2.127 0.721 0.548 0.935 0.613 CB 1.590 32 residues pruned to eliminate duplicates Z: 12 20.097 2.138 0.859 0.463 1.000 0.545 CA 1.582 12 residues pruned to eliminate duplicates Z: 8 3.429 1.552 0.217 0.464 0.714 0.429 CA 0.997 8 residues pruned to eliminate duplicates Z: 61 40.191 2.078 0.772 0.498 0.967 0.683 CB 1.461 61 residues pruned to eliminate duplicates Z: 6 3.635 1.468 -0.163 0.633 1.000 0.800 CB 1.169 Z: 7 5.281 1.390 0.323 0.811 0.833 0.833 N 1.073 7 residues pruned to eliminate duplicates Z: 87 58.274 2.191 0.772 0.548 0.965 0.651 CB 1.600 87 residues pruned to eliminate duplicates Z: 41 28.384 2.075 0.609 0.571 0.900 0.600 CB 1.395 41 residues pruned to eliminate duplicates Z: 6 7.293 1.825 0.422 0.611 1.000 0.800 N 1.131 Z: 40 43.916 2.231 0.759 0.602 0.974 0.744 CA 1.668 40 residues pruned to eliminate duplicates Z: 9 14.693 1.929 0.680 0.797 0.875 0.875 CA 1.413 9 residues pruned to eliminate duplicates Z: 30 27.508 2.022 0.796 0.637 0.966 0.517 CB 1.282 30 residues pruned to eliminate duplicates Z: 41 28.596 2.026 0.609 0.536 0.900 0.700 CA 1.487 41 residues pruned to eliminate duplicates Z: 16 37.788 2.141 1.011 0.916 1.000 0.733 CA 1.600 16 residues pruned to eliminate duplicates Z: 20 9.652 1.971 0.412 0.422 0.684 0.421 CB 1.261 20 residues pruned to eliminate duplicates Z: 6 3.732 1.409 0.274 0.584 0.800 0.600 CB 1.072 6 residues pruned to eliminate duplicates Z: 9 3.064 1.409 0.127 0.439 0.875 0.625 N 0.830 Z: 56 48.574 2.201 0.730 0.541 0.982 0.764 CA 1.683 56 residues pruned to eliminate duplicates Z: 8 16.161 1.904 0.624 0.850 1.000 0.857 CA 1.464 8 residues pruned to eliminate duplicates Z: 16 11.961 1.956 0.516 0.351 0.800 0.333 CB 1.531 22 residues pruned to eliminate duplicates Z: 32 16.642 1.877 0.513 0.438 0.871 0.452 CB 1.288 32 residues pruned to eliminate duplicates Z: 27 25.470 2.170 0.506 0.609 0.923 0.808 CA 1.494 27 residues pruned to eliminate duplicates Z: 13 9.193 1.790 0.857 0.439 0.833 0.333 CB 1.021 13 residues pruned to eliminate duplicates Z: 17 25.852 2.002 0.941 0.891 1.000 0.562 CB 1.196 17 residues pruned to eliminate duplicates Z: 10 12.392 1.822 0.143 0.867 1.000 0.889 CA 1.451 10 residues pruned to eliminate duplicates Z: 26 19.561 1.844 0.520 0.580 0.880 0.720 CB 1.470 24 residues pruned to eliminate duplicates Z: 19 35.612 2.033 1.052 0.890 1.000 0.889 CB 1.448 19 residues pruned to eliminate duplicates Z: 9 9.117 1.708 0.603 0.612 0.875 0.750 CA 1.210 7 residues pruned to eliminate duplicates Z: 8 6.279 1.840 -0.106 0.660 0.857 0.286 C 1.451 Z: 7 3.060 1.698 0.148 0.219 0.833 0.167 CB 1.070 Z: 11 4.276 1.476 0.471 0.389 0.900 0.600 CB 0.779 Z: 6 3.724 1.210 0.947 0.322 1.000 0.800 CB 0.860 Z: 8 5.469 1.711 0.234 0.577 0.857 0.857 CB 1.060 8 residues pruned to eliminate duplicates Z: 18 25.195 2.126 0.545 0.859 0.882 0.647 CB 1.552 18 residues pruned to eliminate duplicates Z: 56 27.578 1.993 0.521 0.536 0.909 0.600 CB 1.303 62 residues pruned to eliminate duplicates Z: 8 7.210 1.782 0.823 0.472 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 13 7.369 1.800 0.061 0.503 0.750 0.667 O 1.482 25 residues pruned to eliminate duplicates Z: 27 16.019 1.822 0.338 0.567 0.923 0.692 CB 1.309 27 residues pruned to eliminate duplicates Z: 13 6.754 1.793 0.769 0.387 0.667 0.417 CB 1.040 Z: 14 10.043 1.834 0.356 0.502 0.923 0.692 CB 1.211 5 residues pruned to eliminate duplicates Z: 13 26.320 2.099 1.074 0.868 0.833 0.250 CB 1.531 13 residues pruned to eliminate duplicates Z: 13 20.080 2.062 0.525 0.893 1.000 0.833 CA 1.324 13 residues pruned to eliminate duplicates Z: 17 34.852 2.026 1.163 0.912 1.000 0.500 CB 1.408 17 residues pruned to eliminate duplicates Z: 18 30.992 2.038 1.080 0.899 0.941 0.529 CB 1.346 18 residues pruned to eliminate duplicates Z: 7 4.833 1.242 0.575 0.452 1.000 0.667 N 1.059 Z: 87 54.754 2.145 0.725 0.549 0.965 0.628 CB 1.576 87 residues pruned to eliminate duplicates Z: 16 32.892 2.112 1.017 0.945 1.000 0.200 CB 1.380 16 residues pruned to eliminate duplicates Z: 8 10.245 1.957 0.086 0.804 1.000 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 16 12.919 1.792 0.512 0.661 1.000 0.733 CB 1.060 20 residues pruned to eliminate duplicates Z: 7 3.617 1.482 0.485 0.357 0.833 0.500 CB 0.940 Z: 18 10.691 1.689 0.462 0.408 0.941 0.706 CB 1.229 8 residues pruned to eliminate duplicates Z: 6 4.403 1.478 0.317 0.888 1.000 0.800 CB 0.729 6 1.617 1.274 0.525 0.457 0.400 0.400 CB 0.971 ? Z: 9 2.188 1.489 0.289 0.298 0.750 0.500 CB 0.673 Z: 22 25.680 2.063 0.897 0.497 0.952 0.714 CB 1.507 22 residues pruned to eliminate duplicates Z: 7 6.138 1.518 0.817 0.395 0.833 0.500 N 1.218 6 residues pruned to eliminate duplicates Z: 16 9.169 1.729 0.241 0.453 0.867 0.400 CA 1.336 13 residues pruned to eliminate duplicates Z: 13 8.624 1.714 0.314 0.435 0.917 0.750 CA 1.290 13 residues pruned to eliminate duplicates Z: 16 13.525 1.814 0.678 0.499 0.867 0.600 CB 1.326 31 residues pruned to eliminate duplicates Z: 13 8.994 1.848 0.572 0.544 0.833 0.750 CB 1.027 17 residues pruned to eliminate duplicates Z: 22 18.707 1.940 0.715 0.470 0.857 0.476 CA 1.476 22 residues pruned to eliminate duplicates Z: 59 48.010 2.200 0.740 0.503 0.983 0.741 CA 1.671 59 residues pruned to eliminate duplicates Z: 35 16.533 1.893 0.588 0.492 0.912 0.559 CB 1.043 43 residues pruned to eliminate duplicates Z: 14 20.258 2.098 0.340 0.873 1.000 0.769 CB 1.456 14 residues pruned to eliminate duplicates Z: 21 28.927 2.010 1.076 0.809 0.900 0.750 CB 1.316 21 residues pruned to eliminate duplicates Z: 19 8.898 1.695 0.669 0.476 0.833 0.444 CB 0.912 19 residues pruned to eliminate duplicates Z: 10 10.316 1.734 0.533 0.560 0.889 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 18 40.306 2.194 1.039 0.891 0.941 0.706 CB 1.669 18 residues pruned to eliminate duplicates Z: 17 18.290 1.899 0.486 0.835 1.000 0.875 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 2.549 1.216 0.578 0.111 1.000 0.000 CA 0.973 Z: 6 6.063 1.707 0.145 0.780 1.000 0.600 CA 1.083 6 residues pruned to eliminate duplicates Z: 30 19.588 1.925 0.389 0.558 0.931 0.586 CA 1.381 30 residues pruned to eliminate duplicates Z: 81 54.352 2.167 0.771 0.541 0.938 0.713 CB 1.623 81 residues pruned to eliminate duplicates Z: 46 36.987 2.123 0.696 0.539 0.978 0.800 CB 1.507 46 residues pruned to eliminate duplicates Z: 12 15.298 1.847 0.622 0.862 0.909 0.636 CA 1.244 12 residues pruned to eliminate duplicates Z: 26 14.611 1.861 0.503 0.527 0.800 0.600 CB 1.271 26 residues pruned to eliminate duplicates Z: 46 43.496 2.215 0.775 0.560 0.933 0.733 CA 1.668 46 residues pruned to eliminate duplicates Z: 16 25.039 1.873 1.114 0.843 1.000 0.467 CB 1.216 16 residues pruned to eliminate duplicates 6 1.237 1.550 0.077 0.131 0.800 0.200 CB 0.656 ? Z: 29 28.678 1.999 0.767 0.611 0.893 0.429 CA 1.547 29 residues pruned to eliminate duplicates Z: 6 4.201 1.404 0.248 0.593 1.000 0.800 CA 0.981 Z: 45 26.838 2.039 0.507 0.575 0.864 0.682 CB 1.418 45 residues pruned to eliminate duplicates Z: 8 2.614 1.457 0.144 0.310 0.714 0.571 CB 1.024 5 residues pruned to eliminate duplicates Z: 10 6.659 1.894 0.192 0.335 0.889 0.667 CA 1.325 8 residues pruned to eliminate duplicates Z: 6 7.564 1.944 -0.153 0.833 1.000 0.800 CB 1.542 Z: 19 29.886 1.999 0.910 0.868 1.000 0.611 CB 1.348 19 residues pruned to eliminate duplicates Z: 11 15.634 1.842 0.434 0.860 1.000 0.700 CA 1.376 11 residues pruned to eliminate duplicates Z: 6 4.072 1.509 0.168 0.626 0.800 0.800 O 1.146 7 residues pruned to eliminate duplicates Z: 20 22.130 1.992 0.486 0.836 0.895 0.684 CA 1.434 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.708 1.798 0.670 0.606 0.875 0.750 CB 1.059 8 residues pruned to eliminate duplicates Z: 6 5.676 1.547 0.685 0.378 1.000 0.800 CB 1.109 6 residues pruned to eliminate duplicates Z: 7 9.744 1.832 0.799 0.709 1.000 1.000 CB 0.998 7 residues pruned to eliminate duplicates Z: 8 9.730 1.739 0.602 0.614 1.000 0.857 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 8.880 1.787 0.743 0.608 0.857 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 22 24.095 2.172 0.648 0.642 0.905 0.619 CB 1.422 22 residues pruned to eliminate duplicates Z: 21 27.617 2.235 0.628 0.672 0.950 0.700 CB 1.524 21 residues pruned to eliminate duplicates Z: 20 23.520 2.190 0.607 0.672 0.895 0.737 CB 1.462 20 residues pruned to eliminate duplicates Z: 21 27.249 2.225 0.712 0.667 0.900 0.650 CB 1.523 21 residues pruned to eliminate duplicates Z: 21 25.601 2.157 0.657 0.665 0.900 0.650 CB 1.527 21 residues pruned to eliminate duplicates Z: 25 19.165 2.082 0.571 0.556 0.792 0.542 CB 1.430 25 residues pruned to eliminate duplicates Z: 21 24.535 2.250 0.571 0.664 0.900 0.600 CB 1.481 21 residues pruned to eliminate duplicates Z: 29 26.214 2.126 0.634 0.570 0.857 0.679 CB 1.554 29 residues pruned to eliminate duplicates Z: 21 24.972 2.248 0.466 0.673 0.950 0.750 CB 1.520 21 residues pruned to eliminate duplicates Z: 21 24.885 2.237 0.544 0.675 0.900 0.650 CB 1.524 21 residues pruned to eliminate duplicates Z: 22 26.062 2.204 0.619 0.659 0.905 0.714 CB 1.521 22 residues pruned to eliminate duplicates Z: 21 28.127 2.236 0.647 0.681 0.950 0.700 CB 1.522 21 residues pruned to eliminate duplicates Z: 23 23.173 2.141 0.616 0.623 0.909 0.591 CB 1.399 23 residues pruned to eliminate duplicates Z: 21 30.432 2.244 0.751 0.678 0.950 0.700 CB 1.548 21 residues pruned to eliminate duplicates Z: 16 28.359 2.243 0.486 0.838 1.000 0.800 CB 1.643 16 residues pruned to eliminate duplicates Z: 21 28.267 2.242 0.678 0.666 0.950 0.700 CB 1.516 21 residues pruned to eliminate duplicates Z: 22 24.800 2.193 0.485 0.653 0.952 0.714 CB 1.514 22 residues pruned to eliminate duplicates Z: 29 26.309 2.106 0.605 0.570 0.857 0.607 CB 1.603 29 residues pruned to eliminate duplicates Z: 22 25.655 2.176 0.581 0.664 0.952 0.714 CB 1.468 22 residues pruned to eliminate duplicates Z: 18 10.579 1.840 0.504 0.339 0.824 0.235 CA 1.341 11 residues pruned to eliminate duplicates 6 1.841 1.426 0.139 0.323 0.800 0.600 CA 0.770 ? Z: 19 19.167 1.866 0.541 0.746 1.000 0.722 CB 1.261 19 residues pruned to eliminate duplicates Z: 14 11.651 1.785 0.646 0.466 0.923 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 24 19.710 1.822 0.609 0.653 0.957 0.739 CB 1.272 24 residues pruned to eliminate duplicates Z: 23 24.278 1.872 0.856 0.678 1.000 0.636 CB 1.265 23 residues pruned to eliminate duplicates Z: 28 22.952 1.860 0.712 0.608 0.926 0.667 CB 1.353 28 residues pruned to eliminate duplicates Z: 15 17.322 1.914 0.542 0.817 1.000 0.786 CB 1.191 15 residues pruned to eliminate duplicates Z: 16 21.583 1.977 0.749 0.791 0.933 0.800 CB 1.338 16 residues pruned to eliminate duplicates Z: 22 19.101 1.881 0.698 0.678 0.952 0.619 CB 1.163 22 residues pruned to eliminate duplicates Z: 29 17.500 1.775 0.736 0.582 0.786 0.429 CB 1.263 29 residues pruned to eliminate duplicates Z: 30 23.622 1.807 0.809 0.611 0.966 0.690 CB 1.251 30 residues pruned to eliminate duplicates Z: 16 21.237 1.920 0.939 0.848 1.000 0.400 CB 1.093 17 residues pruned to eliminate duplicates Z: 15 20.784 1.970 1.110 0.866 0.857 0.357 CB 1.142 15 residues pruned to eliminate duplicates Z: 28 22.681 1.834 0.931 0.601 0.889 0.444 CB 1.259 28 residues pruned to eliminate duplicates Z: 28 25.701 1.884 0.906 0.634 0.926 0.630 CB 1.312 29 residues pruned to eliminate duplicates Z: 17 22.854 1.929 0.960 0.870 0.875 0.500 CB 1.261 16 residues pruned to eliminate duplicates Z: 14 26.392 1.978 1.209 0.928 0.923 0.385 CB 1.270 14 residues pruned to eliminate duplicates Z: 16 28.120 1.919 1.188 0.856 1.000 0.600 CB 1.275 16 residues pruned to eliminate duplicates Z: 26 20.045 1.889 0.376 0.609 0.960 0.760 CB 1.448 26 residues pruned to eliminate duplicates Z: 26 19.724 1.900 0.447 0.580 0.920 0.760 CB 1.443 26 residues pruned to eliminate duplicates Z: 25 21.067 1.973 0.414 0.611 0.958 0.750 CB 1.448 25 residues pruned to eliminate duplicates Z: 26 20.609 1.914 0.551 0.613 0.920 0.680 CB 1.356 45 residues pruned to eliminate duplicates Z: 11 17.260 2.044 0.478 0.842 1.000 0.800 CB 1.347 11 residues pruned to eliminate duplicates Z: 24 20.404 1.972 0.515 0.617 0.957 0.739 CB 1.333 24 residues pruned to eliminate duplicates Z: 24 20.391 1.890 0.538 0.581 0.957 0.739 CB 1.415 23 residues pruned to eliminate duplicates Z: 12 11.643 2.005 0.275 0.682 0.909 0.818 CB 1.278 12 residues pruned to eliminate duplicates Z: 25 21.253 1.977 0.482 0.615 0.958 0.792 CB 1.385 25 residues pruned to eliminate duplicates Z: 28 19.738 1.835 0.486 0.598 0.963 0.778 CB 1.317 28 residues pruned to eliminate duplicates Z: 23 17.467 1.946 0.436 0.623 0.909 0.727 CB 1.306 23 residues pruned to eliminate duplicates Z: 26 18.660 1.924 0.547 0.608 0.920 0.680 CB 1.230 26 residues pruned to eliminate duplicates Z: 33 18.793 1.828 0.500 0.508 0.938 0.656 CB 1.282 33 residues pruned to eliminate duplicates Z: 14 13.670 1.741 0.458 0.553 1.000 0.769 CA 1.419 14 residues pruned to eliminate duplicates Z: 26 20.352 1.923 0.342 0.614 0.960 0.760 CB 1.474 26 residues pruned to eliminate duplicates Z: 26 23.922 1.877 0.616 0.654 0.960 0.840 CA 1.424 26 residues pruned to eliminate duplicates Z: 11 11.192 1.744 0.373 0.648 0.900 0.900 CA 1.431 11 residues pruned to eliminate duplicates Z: 27 17.326 1.891 0.323 0.627 0.885 0.692 CB 1.363 27 residues pruned to eliminate duplicates Z: 27 19.084 1.897 0.481 0.607 0.885 0.654 CB 1.360 27 residues pruned to eliminate duplicates Z: 11 12.233 1.790 0.719 0.518 0.900 0.600 CB 1.372 11 residues pruned to eliminate duplicates Z: 20 7.624 1.636 0.242 0.320 0.842 0.579 CB 1.248 20 residues pruned to eliminate duplicates Z: 34 13.340 1.875 0.617 0.397 0.788 0.424 CB 1.084 34 residues pruned to eliminate duplicates Z: 96 55.899 2.155 0.682 0.546 0.958 0.695 CB 1.580 96 residues pruned to eliminate duplicates Z: 33 16.830 1.897 0.569 0.512 0.875 0.625 CB 1.130 33 residues pruned to eliminate duplicates Z: 14 5.541 1.541 0.450 0.196 0.769 0.231 O 1.286 Z: 6 4.720 1.602 0.481 0.362 0.800 0.200 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 2.782 1.738 -0.082 0.425 0.600 0.600 CA 1.405 6 residues pruned to eliminate duplicates Z: 47 29.624 2.012 0.709 0.591 0.891 0.587 CB 1.306 47 residues pruned to eliminate duplicates Z: 90 38.215 1.959 0.755 0.543 0.921 0.461 CB 1.226 118 residues pruned to eliminate duplicates Z: 90 41.430 2.107 0.595 0.472 0.899 0.573 CB 1.495 90 residues pruned to eliminate duplicates Z: 16 10.034 1.884 0.263 0.421 0.933 0.267 CB 1.266 16 residues pruned to eliminate duplicates Z: 22 9.859 1.942 0.291 0.425 0.762 0.286 CB 1.217 22 residues pruned to eliminate duplicates Z: 33 17.246 1.952 0.537 0.479 0.875 0.656 CB 1.185 33 residues pruned to eliminate duplicates Z: 23 11.792 1.936 0.442 0.417 0.818 0.500 CB 1.199 23 residues pruned to eliminate duplicates Z: 14 12.348 1.874 0.564 0.484 0.923 0.692 CB 1.286 14 residues pruned to eliminate duplicates Z: 13 10.033 1.882 0.391 0.459 0.917 0.500 CB 1.259 13 residues pruned to eliminate duplicates Z: 16 15.082 1.928 0.590 0.485 0.933 0.600 CB 1.382 16 residues pruned to eliminate duplicates Z: 22 13.167 2.000 0.328 0.476 0.857 0.429 CB 1.294 22 residues pruned to eliminate duplicates Z: 23 16.324 1.970 0.507 0.502 0.955 0.636 CB 1.226 23 residues pruned to eliminate duplicates Z: 27 25.790 2.095 0.630 0.596 0.923 0.692 CB 1.464 27 residues pruned to eliminate duplicates Z: 6 3.906 1.624 0.323 0.368 1.000 0.400 N 0.937 6 residues pruned to eliminate duplicates Z: 12 20.535 2.159 0.797 0.734 0.909 0.636 CB 1.423 12 residues pruned to eliminate duplicates Z: 14 13.682 1.962 0.727 0.526 0.923 0.462 CB 1.182 13 residues pruned to eliminate duplicates Z: 6 4.720 1.734 0.797 0.344 0.800 0.800 CA 1.004 6 residues pruned to eliminate duplicates Z: 86 51.324 2.164 0.698 0.509 0.941 0.671 CB 1.596 86 residues pruned to eliminate duplicates Z: 85 55.982 2.182 0.744 0.534 0.976 0.643 CA 1.591 85 residues pruned to eliminate duplicates Z: 87 53.886 2.179 0.734 0.535 0.953 0.686 CB 1.559 87 residues pruned to eliminate duplicates Z: 89 51.010 2.155 0.671 0.513 0.943 0.636 CB 1.580 89 residues pruned to eliminate duplicates Z: 91 52.576 2.156 0.669 0.526 0.956 0.656 CB 1.572 91 residues pruned to eliminate duplicates Z: 101 56.335 2.137 0.706 0.539 0.960 0.720 CB 1.548 101 residues pruned to eliminate duplicates Z: 85 55.483 2.187 0.763 0.541 0.952 0.679 CB 1.584 85 residues pruned to eliminate duplicates Z: 85 54.433 2.186 0.657 0.539 0.976 0.679 CA 1.616 85 residues pruned to eliminate duplicates Z: 76 55.669 2.225 0.670 0.549 0.987 0.747 CA 1.672 76 residues pruned to eliminate duplicates Z: 79 56.033 2.218 0.723 0.537 0.962 0.705 CB 1.664 79 residues pruned to eliminate duplicates Z: 85 52.128 2.187 0.635 0.537 0.964 0.690 CB 1.592 85 residues pruned to eliminate duplicates Z: 86 54.457 2.177 0.704 0.552 0.953 0.706 CB 1.588 86 residues pruned to eliminate duplicates Z: 82 52.731 2.187 0.689 0.526 0.951 0.704 CB 1.626 82 residues pruned to eliminate duplicates Z: 96 53.196 2.144 0.651 0.523 0.968 0.632 CB 1.556 96 residues pruned to eliminate duplicates Z: 85 53.287 2.172 0.721 0.530 0.964 0.667 CB 1.567 85 residues pruned to eliminate duplicates Z: 79 54.861 2.211 0.727 0.553 0.936 0.705 CB 1.651 79 residues pruned to eliminate duplicates Z: 93 51.412 2.115 0.750 0.499 0.957 0.598 CB 1.515 93 residues pruned to eliminate duplicates Z: 86 55.632 2.196 0.692 0.547 0.965 0.682 CB 1.608 86 residues pruned to eliminate duplicates Z: 85 53.778 2.179 0.729 0.544 0.940 0.726 CB 1.586 85 residues pruned to eliminate duplicates Z: 88 53.794 2.159 0.724 0.528 0.977 0.690 CB 1.542 88 residues pruned to eliminate duplicates Z: 88 56.804 2.167 0.755 0.550 0.977 0.678 CB 1.561 88 residues pruned to eliminate duplicates Z: 87 57.291 2.166 0.854 0.538 0.930 0.709 CB 1.594 87 residues pruned to eliminate duplicates Z: 88 56.560 2.161 0.772 0.547 0.954 0.690 CB 1.586 88 residues pruned to eliminate duplicates Z: 78 59.534 2.217 0.858 0.548 0.948 0.714 CB 1.659 78 residues pruned to eliminate duplicates Z: 77 55.413 2.211 0.733 0.541 0.974 0.737 CB 1.636 77 residues pruned to eliminate duplicates Z: 79 55.524 2.217 0.741 0.546 0.949 0.705 CB 1.642 79 residues pruned to eliminate duplicates Z: 91 52.424 2.152 0.632 0.529 0.967 0.711 CB 1.582 91 residues pruned to eliminate duplicates Z: 78 58.329 2.217 0.824 0.541 0.961 0.688 CB 1.642 78 residues pruned to eliminate duplicates Z: 88 55.422 2.146 0.762 0.538 0.954 0.632 CB 1.587 88 residues pruned to eliminate duplicates Z: 86 57.733 2.193 0.765 0.555 0.953 0.682 CB 1.610 86 residues pruned to eliminate duplicates Z: 87 56.314 2.172 0.811 0.557 0.942 0.721 CB 1.551 87 residues pruned to eliminate duplicates Z: 78 59.834 2.213 0.796 0.549 0.987 0.701 CB 1.657 78 residues pruned to eliminate duplicates Z: 87 58.455 2.187 0.778 0.552 0.965 0.733 CB 1.596 87 residues pruned to eliminate duplicates Z: 79 59.758 2.207 0.813 0.544 0.974 0.641 CA 1.663 79 residues pruned to eliminate duplicates Z: 79 59.626 2.206 0.780 0.552 0.974 0.744 CB 1.677 79 residues pruned to eliminate duplicates Z: 77 58.792 2.230 0.775 0.552 0.974 0.684 CA 1.663 77 residues pruned to eliminate duplicates Z: 90 55.361 2.142 0.810 0.546 0.966 0.764 CB 1.498 90 residues pruned to eliminate duplicates Z: 86 57.322 2.181 0.770 0.542 0.976 0.706 CB 1.583 86 residues pruned to eliminate duplicates Z: 111 56.680 2.109 0.698 0.526 0.973 0.673 CB 1.513 111 residues pruned to eliminate duplicates Z: 87 56.686 2.182 0.733 0.540 0.965 0.744 CA 1.610 87 residues pruned to eliminate duplicates Z: 91 55.364 2.154 0.734 0.535 0.956 0.733 CB 1.581 91 residues pruned to eliminate duplicates Z: 84 54.225 2.176 0.763 0.524 0.940 0.723 CB 1.612 84 residues pruned to eliminate duplicates Z: 79 60.100 2.225 0.744 0.566 0.974 0.718 CB 1.689 79 residues pruned to eliminate duplicates Z: 87 54.998 2.158 0.727 0.516 0.988 0.674 CB 1.585 87 residues pruned to eliminate duplicates Z: 57 39.576 2.146 0.696 0.479 0.946 0.714 CB 1.569 57 residues pruned to eliminate duplicates Z: 97 54.822 2.147 0.744 0.540 0.938 0.635 CB 1.533 97 residues pruned to eliminate duplicates Z: 78 58.107 2.208 0.777 0.548 0.974 0.701 CB 1.654 78 residues pruned to eliminate duplicates Z: 87 56.275 2.168 0.777 0.544 0.953 0.663 CA 1.583 87 residues pruned to eliminate duplicates Z: 88 56.657 2.165 0.758 0.555 0.954 0.667 CB 1.585 88 residues pruned to eliminate duplicates Z: 89 57.561 2.167 0.760 0.547 0.966 0.693 CB 1.591 89 residues pruned to eliminate duplicates Z: 77 59.515 2.235 0.755 0.559 0.987 0.776 CB 1.665 77 residues pruned to eliminate duplicates Z: 86 58.728 2.195 0.732 0.549 0.988 0.671 CB 1.615 86 residues pruned to eliminate duplicates Z: 86 55.545 2.182 0.771 0.537 0.953 0.706 CB 1.577 86 residues pruned to eliminate duplicates Z: 77 58.908 2.238 0.763 0.551 0.974 0.724 CB 1.674 77 residues pruned to eliminate duplicates Z: 87 57.681 2.166 0.760 0.559 0.977 0.663 CB 1.578 87 residues pruned to eliminate duplicates Z: 87 58.017 2.175 0.783 0.537 0.988 0.663 CB 1.574 87 residues pruned to eliminate duplicates Z: 79 63.516 2.223 0.832 0.576 0.974 0.731 CB 1.685 78 residues pruned to eliminate duplicates Z: 6 5.887 1.683 0.951 0.445 0.800 0.600 CA 1.061 6 residues pruned to eliminate duplicates Z: 101 56.589 2.146 0.687 0.544 0.970 0.670 CB 1.545 101 residues pruned to eliminate duplicates Z: 77 61.321 2.214 0.820 0.572 1.000 0.711 CB 1.628 77 residues pruned to eliminate duplicates Z: 86 59.066 2.190 0.780 0.557 0.965 0.753 CA 1.611 86 residues pruned to eliminate duplicates Z: 87 58.643 2.184 0.758 0.561 0.977 0.756 CB 1.589 87 residues pruned to eliminate duplicates Z: 86 57.936 2.194 0.721 0.551 0.988 0.741 CB 1.602 86 residues pruned to eliminate duplicates Z: 87 58.367 2.175 0.757 0.554 0.988 0.744 CB 1.582 87 residues pruned to eliminate duplicates Z: 78 61.034 2.244 0.759 0.556 0.987 0.675 CA 1.691 79 residues pruned to eliminate duplicates Z: 9 15.506 2.240 0.269 0.875 1.000 0.875 CB 1.403 9 residues pruned to eliminate duplicates Z: 86 58.710 2.195 0.751 0.553 0.976 0.741 CA 1.612 86 residues pruned to eliminate duplicates Z: 88 56.225 2.169 0.733 0.546 0.954 0.644 CB 1.608 88 residues pruned to eliminate duplicates Z: 86 58.304 2.190 0.728 0.558 0.988 0.694 CB 1.599 86 residues pruned to eliminate duplicates Z: 79 55.001 2.205 0.720 0.536 0.962 0.718 CB 1.649 79 residues pruned to eliminate duplicates Z: 14 7.742 1.921 0.272 0.460 0.923 0.538 CB 0.991 14 residues pruned to eliminate duplicates Z: 85 55.628 2.186 0.705 0.531 0.964 0.667 CA 1.638 85 residues pruned to eliminate duplicates Z: 99 51.249 2.121 0.596 0.510 0.969 0.653 CB 1.563 99 residues pruned to eliminate duplicates Z: 90 54.356 2.146 0.669 0.548 0.978 0.674 CB 1.570 90 residues pruned to eliminate duplicates Z: 11 11.329 1.882 0.674 0.474 1.000 0.700 CB 1.167 11 residues pruned to eliminate duplicates Z: 10 7.386 1.758 0.450 0.560 0.889 0.556 CA 1.026 10 residues pruned to eliminate duplicates Z: 6 5.751 1.735 0.655 0.479 1.000 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 12 7.312 1.872 0.381 0.452 1.000 0.455 CB 0.896 12 residues pruned to eliminate duplicates Z: 7 7.833 1.743 0.783 0.504 0.833 0.500 CA 1.230 7 residues pruned to eliminate duplicates Z: 141 74.621 2.179 0.732 0.554 0.971 0.679 CA 1.632 170 residues pruned to eliminate duplicates Z: 6 9.053 1.551 0.657 0.821 1.000 0.400 O 1.193 6 residues pruned to eliminate duplicates Z: 61 39.396 2.115 0.631 0.538 0.917 0.600 CA 1.550 61 residues pruned to eliminate duplicates Z: 92 56.433 2.153 0.714 0.530 0.967 0.659 CB 1.610 92 residues pruned to eliminate duplicates Z: 138 71.145 2.172 0.680 0.551 0.971 0.686 CA 1.632 137 residues pruned to eliminate duplicates Z: 9 14.778 1.886 0.970 0.594 0.875 0.500 CB 1.468 9 residues pruned to eliminate duplicates Z: 51 38.085 2.164 0.588 0.524 0.940 0.720 CA 1.628 51 residues pruned to eliminate duplicates Z: 55 42.512 2.176 0.575 0.609 0.963 0.722 CA 1.581 55 residues pruned to eliminate duplicates Z: 59 42.587 2.128 0.621 0.555 0.948 0.707 CA 1.621 59 residues pruned to eliminate duplicates Z: 55 42.797 2.191 0.624 0.560 0.963 0.667 CA 1.604 55 residues pruned to eliminate duplicates Z: 34 31.514 2.133 0.629 0.528 0.970 0.606 CB 1.584 34 residues pruned to eliminate duplicates Z: 54 38.785 2.181 0.599 0.550 0.925 0.623 CA 1.574 54 residues pruned to eliminate duplicates Z: 59 38.626 2.101 0.626 0.563 0.914 0.707 CA 1.529 59 residues pruned to eliminate duplicates Z: 38 25.352 2.044 0.529 0.502 0.865 0.649 CB 1.539 38 residues pruned to eliminate duplicates Z: 95 50.027 2.151 0.576 0.538 0.936 0.702 CA 1.565 95 residues pruned to eliminate duplicates Z: 67 45.363 2.073 0.690 0.568 0.955 0.697 CA 1.564 67 residues pruned to eliminate duplicates Z: 54 41.536 2.168 0.626 0.568 0.962 0.679 CA 1.574 54 residues pruned to eliminate duplicates Z: 42 34.243 2.142 0.586 0.551 0.951 0.756 CA 1.574 42 residues pruned to eliminate duplicates Z: 54 42.279 2.173 0.736 0.560 0.925 0.679 CA 1.570 54 residues pruned to eliminate duplicates Z: 63 45.446 2.100 0.737 0.595 0.935 0.710 CA 1.545 63 residues pruned to eliminate duplicates Z: 57 39.615 2.139 0.657 0.567 0.929 0.732 CA 1.508 57 residues pruned to eliminate duplicates Z: 40 32.463 2.155 0.620 0.549 0.949 0.744 CA 1.496 40 residues pruned to eliminate duplicates Z: 53 35.177 2.077 0.628 0.533 0.885 0.635 CA 1.579 53 residues pruned to eliminate duplicates Z: 42 37.568 2.114 0.734 0.551 0.951 0.683 CA 1.601 42 residues pruned to eliminate duplicates Z: 55 42.481 2.134 0.736 0.572 0.944 0.722 CA 1.541 55 residues pruned to eliminate duplicates Z: 37 30.341 2.122 0.557 0.528 0.972 0.694 CA 1.532 37 residues pruned to eliminate duplicates Z: 42 38.372 2.164 0.702 0.557 0.951 0.610 CA 1.619 42 residues pruned to eliminate duplicates Z: 42 33.343 2.116 0.595 0.555 0.927 0.634 CA 1.579 42 residues pruned to eliminate duplicates Z: 52 30.735 2.096 0.578 0.479 0.902 0.588 CA 1.473 52 residues pruned to eliminate duplicates Z: 52 34.062 2.091 0.645 0.510 0.882 0.647 CA 1.555 52 residues pruned to eliminate duplicates Z: 31 26.288 2.099 0.558 0.537 0.867 0.733 CA 1.632 31 residues pruned to eliminate duplicates Z: 56 41.610 2.118 0.756 0.557 0.927 0.636 CA 1.539 56 residues pruned to eliminate duplicates Z: 59 42.485 2.136 0.688 0.560 0.914 0.724 CB 1.596 59 residues pruned to eliminate duplicates Z: 56 50.207 2.162 0.865 0.586 0.945 0.691 CA 1.635 56 residues pruned to eliminate duplicates Z: 47 32.735 2.084 0.675 0.479 0.891 0.652 CA 1.584 47 residues pruned to eliminate duplicates Z: 56 40.383 2.142 0.738 0.549 0.873 0.527 CA 1.597 56 residues pruned to eliminate duplicates Z: 42 39.878 2.160 0.756 0.579 0.927 0.634 CA 1.641 42 residues pruned to eliminate duplicates Z: 61 46.081 2.111 0.795 0.558 0.950 0.567 CB 1.562 61 residues pruned to eliminate duplicates Z: 41 38.989 2.165 0.740 0.547 0.950 0.700 CA 1.645 41 residues pruned to eliminate duplicates Z: 41 36.574 2.181 0.751 0.526 0.950 0.725 CA 1.553 41 residues pruned to eliminate duplicates Z: 30 26.674 2.131 0.563 0.533 0.897 0.621 CA 1.605 30 residues pruned to eliminate duplicates Z: 41 38.065 2.145 0.819 0.590 0.850 0.650 CA 1.665 41 residues pruned to eliminate duplicates Z: 86 40.880 2.059 0.654 0.536 0.871 0.600 CB 1.443 86 residues pruned to eliminate duplicates Z: 59 44.337 2.149 0.670 0.537 0.948 0.707 CB 1.650 59 residues pruned to eliminate duplicates Z: 42 32.890 2.161 0.705 0.513 0.878 0.707 CA 1.567 42 residues pruned to eliminate duplicates Z: 11 12.877 2.118 0.510 0.428 0.800 0.500 CA 1.715 11 residues pruned to eliminate duplicates Z: 28 27.423 2.143 0.646 0.555 0.926 0.630 CA 1.532 28 residues pruned to eliminate duplicates Z: 39 31.670 2.199 0.537 0.562 0.921 0.763 CA 1.554 39 residues pruned to eliminate duplicates Z: 42 34.731 2.135 0.612 0.545 0.951 0.659 CA 1.584 42 residues pruned to eliminate duplicates Z: 22 11.950 1.982 0.343 0.353 0.810 0.619 CA 1.418 22 residues pruned to eliminate duplicates Z: 54 33.383 2.093 0.563 0.517 0.887 0.642 CB 1.553 54 residues pruned to eliminate duplicates Z: 51 34.477 2.127 0.575 0.510 0.940 0.700 CA 1.533 51 residues pruned to eliminate duplicates Z: 51 33.231 2.114 0.541 0.505 0.940 0.700 CA 1.527 51 residues pruned to eliminate duplicates Z: 34 18.455 1.915 0.613 0.507 0.879 0.545 CB 1.175 34 residues pruned to eliminate duplicates Z: 43 21.832 1.922 0.557 0.494 0.905 0.571 CB 1.251 43 residues pruned to eliminate duplicates Z: 27 16.986 1.915 0.574 0.477 0.923 0.538 CB 1.226 27 residues pruned to eliminate duplicates Z: 26 13.389 1.872 0.623 0.454 0.840 0.640 CB 1.100 26 residues pruned to eliminate duplicates Z: 35 17.035 1.887 0.552 0.442 0.912 0.471 CB 1.161 35 residues pruned to eliminate duplicates Z: 55 31.613 1.968 0.710 0.571 0.944 0.630 CB 1.264 55 residues pruned to eliminate duplicates Z: 38 24.595 2.001 0.580 0.583 0.946 0.649 CB 1.248 38 residues pruned to eliminate duplicates Z: 58 28.552 1.995 0.613 0.539 0.895 0.649 CB 1.264 58 residues pruned to eliminate duplicates Z: 62 32.941 1.989 0.682 0.561 0.951 0.623 CB 1.249 62 residues pruned to eliminate duplicates Z: 20 16.268 1.901 0.712 0.463 0.947 0.684 CB 1.257 20 residues pruned to eliminate duplicates Z: 73 29.003 1.952 0.629 0.515 0.847 0.514 CB 1.250 73 residues pruned to eliminate duplicates Z: 44 25.015 1.999 0.570 0.613 0.837 0.512 CB 1.305 44 residues pruned to eliminate duplicates Z: 27 22.844 2.047 0.533 0.624 0.923 0.654 CB 1.376 27 residues pruned to eliminate duplicates Z: 77 42.831 2.094 0.646 0.542 0.895 0.579 CB 1.529 77 residues pruned to eliminate duplicates Z: 25 29.767 2.121 0.739 0.742 0.958 0.667 CB 1.385 25 residues pruned to eliminate duplicates Z: 52 25.354 1.955 0.579 0.541 0.863 0.510 CB 1.280 52 residues pruned to eliminate duplicates Z: 76 31.544 1.948 0.671 0.512 0.893 0.560 CB 1.237 76 residues pruned to eliminate duplicates Z: 27 26.246 2.065 0.556 0.709 0.962 0.769 CB 1.378 27 residues pruned to eliminate duplicates Z: 41 21.389 1.932 0.504 0.520 0.925 0.500 CB 1.234 41 residues pruned to eliminate duplicates Z: 98 43.949 2.035 0.670 0.524 0.928 0.608 CB 1.381 98 residues pruned to eliminate duplicates Z: 30 27.092 2.005 0.748 0.655 0.897 0.655 CB 1.386 30 residues pruned to eliminate duplicates Z: 63 32.751 1.985 0.715 0.557 0.903 0.581 CB 1.280 63 residues pruned to eliminate duplicates Z: 49 26.112 2.032 0.557 0.572 0.875 0.521 CB 1.270 49 residues pruned to eliminate duplicates Z: 27 30.829 2.069 0.778 0.718 0.962 0.577 CB 1.402 27 residues pruned to eliminate duplicates Z: 28 28.442 2.057 0.667 0.727 0.963 0.704 CB 1.351 28 residues pruned to eliminate duplicates Z: 26 28.357 2.093 0.818 0.720 0.920 0.720 CB 1.329 26 residues pruned to eliminate duplicates Z: 122 51.914 2.086 0.707 0.523 0.917 0.587 CB 1.412 86 residues pruned to eliminate duplicates Z: 21 32.550 1.946 0.951 0.810 1.000 0.550 CB 1.463 20 residues pruned to eliminate duplicates Z: 20 29.995 2.043 0.899 0.800 1.000 0.421 CB 1.364 20 residues pruned to eliminate duplicates Z: 27 30.750 2.021 0.948 0.702 0.923 0.462 CB 1.380 27 residues pruned to eliminate duplicates Z: 68 29.794 1.929 0.668 0.566 0.881 0.493 CB 1.205 51 residues pruned to eliminate duplicates Z: 6 3.917 1.539 0.504 0.360 1.000 0.800 CA 0.879 6 residues pruned to eliminate duplicates Z: 11 15.252 2.052 0.568 0.627 1.000 0.500 CA 1.331 11 residues pruned to eliminate duplicates Z: 6 3.656 1.385 0.968 0.336 1.000 0.400 CA 0.718 6 residues pruned to eliminate duplicates Z: 11 12.328 2.034 0.484 0.543 1.000 0.300 CA 1.238 11 residues pruned to eliminate duplicates Z: 12 10.107 1.894 0.632 0.540 0.727 0.273 CA 1.303 12 residues pruned to eliminate duplicates 294 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 24 E: 187 F: 11 G: 49 CC for partial structure against native data = 34.05 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.614, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2094 peaks > 0.5 sigma used to seed fragment search Space for about 464 unique residues taking solvent into account 431 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 70 47.768 2.170 0.678 0.553 0.942 0.710 CB 1.592 B: 68 52.025 2.185 0.717 0.553 0.985 0.701 CB 1.633 70 residues pruned to eliminate duplicates C: 9 12.300 1.847 0.485 0.805 0.875 0.625 CB 1.389 9 residues pruned to eliminate duplicates D: 17 28.914 2.075 0.948 0.922 0.938 0.750 CB 1.341 E: 10 14.724 2.172 0.141 0.906 1.000 0.889 CB 1.409 F: 15 29.568 2.202 0.583 0.895 1.000 0.857 CA 1.625 10 residues pruned to eliminate duplicates G: 25 21.788 1.985 0.303 0.617 1.000 0.833 CB 1.539 H: 18 28.582 2.003 0.893 0.879 1.000 0.765 CB 1.326 18 residues pruned to eliminate duplicates I: 11 15.376 2.131 0.523 0.824 0.900 0.800 CB 1.258 J: 8 9.750 2.093 -0.186 0.821 1.000 0.571 CB 1.638 8 residues pruned to eliminate duplicates K: 28 19.424 1.908 0.493 0.584 0.889 0.741 CB 1.361 27 residues pruned to eliminate duplicates L: 14 31.858 2.264 0.603 0.942 1.000 1.000 CB 1.688 15 residues pruned to eliminate duplicates M: 30 16.084 1.864 0.670 0.506 0.931 0.621 CB 1.025 N: 10 18.558 2.136 0.677 0.887 0.889 0.667 CB 1.401 10 residues pruned to eliminate duplicates O: 25 19.171 1.975 0.335 0.594 0.917 0.708 CB 1.480 25 residues pruned to eliminate duplicates P: 10 22.218 2.150 0.865 0.903 1.000 0.667 CA 1.317 10 residues pruned to eliminate duplicates Q: 14 20.136 2.122 0.542 0.867 0.923 0.923 CA 1.353 R: 12 19.184 2.023 0.627 0.933 0.909 0.636 CA 1.349 11 residues pruned to eliminate duplicates S: 17 13.768 1.939 0.613 0.415 0.812 0.438 CB 1.481 T: 21 13.978 1.993 0.523 0.499 0.750 0.350 CB 1.375 U: 13 26.352 2.218 0.589 0.855 1.000 0.833 CA 1.594 14 residues pruned to eliminate duplicates V: 9 15.765 1.985 0.492 0.806 0.875 0.375 CA 1.648 W: 11 15.280 1.738 0.387 0.826 1.000 0.800 CA 1.511 9 residues pruned to eliminate duplicates X: 14 24.328 2.069 0.738 0.846 0.923 0.769 CA 1.510 14 residues pruned to eliminate duplicates Y: 20 12.867 1.770 0.394 0.468 0.947 0.684 CB 1.304 10 residues pruned to eliminate duplicates Z: 19 21.868 1.910 0.530 0.916 1.000 0.944 CB 1.245 19 residues pruned to eliminate duplicates Z: 11 24.515 2.236 0.766 0.868 0.900 0.400 CB 1.595 11 residues pruned to eliminate duplicates Z: 80 49.782 2.122 0.686 0.556 0.949 0.684 CB 1.562 78 residues pruned to eliminate duplicates Z: 80 50.761 2.130 0.692 0.533 0.975 0.684 CB 1.575 80 residues pruned to eliminate duplicates Z: 62 46.882 2.153 0.722 0.587 0.918 0.656 CA 1.623 67 residues pruned to eliminate duplicates Z: 81 50.684 2.128 0.689 0.549 0.950 0.788 CA 1.582 81 residues pruned to eliminate duplicates Z: 10 15.095 1.897 0.532 0.817 0.889 0.778 CA 1.479 11 residues pruned to eliminate duplicates Z: 85 55.554 2.144 0.725 0.567 0.976 0.726 CA 1.574 85 residues pruned to eliminate duplicates Z: 14 22.315 2.152 0.602 0.894 0.923 0.846 CA 1.394 14 residues pruned to eliminate duplicates Z: 47 42.444 2.124 0.707 0.593 0.978 0.761 CB 1.615 48 residues pruned to eliminate duplicates Z: 21 24.381 2.153 0.646 0.682 0.900 0.650 CB 1.446 14 residues pruned to eliminate duplicates Z: 31 20.950 1.855 0.723 0.542 0.900 0.633 CA 1.276 31 residues pruned to eliminate duplicates Z: 13 25.225 2.207 0.759 0.892 0.833 0.750 CA 1.617 13 residues pruned to eliminate duplicates Z: 14 27.727 2.142 0.783 0.859 1.000 0.692 CA 1.481 14 residues pruned to eliminate duplicates Z: 14 23.611 2.004 1.050 0.901 0.846 0.615 CA 1.345 14 residues pruned to eliminate duplicates Z: 8 13.483 1.969 0.581 0.883 0.857 0.714 CA 1.381 8 residues pruned to eliminate duplicates Z: 12 20.642 2.030 0.650 0.902 1.000 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 14.394 2.042 0.450 0.845 0.900 0.700 CB 1.271 11 residues pruned to eliminate duplicates Z: 18 32.108 2.049 0.752 0.891 1.000 0.706 CA 1.559 18 residues pruned to eliminate duplicates Z: 11 18.452 2.045 0.716 0.843 0.900 0.500 CB 1.376 11 residues pruned to eliminate duplicates Z: 55 44.066 2.208 0.684 0.576 0.926 0.704 CA 1.619 55 residues pruned to eliminate duplicates Z: 9 16.786 2.143 0.627 0.845 1.000 0.875 CA 1.265 9 residues pruned to eliminate duplicates Z: 13 23.940 1.942 0.911 0.900 1.000 0.833 CA 1.330 13 residues pruned to eliminate duplicates Z: 20 28.969 2.236 0.633 0.726 0.947 0.789 CB 1.567 21 residues pruned to eliminate duplicates Z: 20 14.127 1.969 0.609 0.470 0.789 0.421 CB 1.336 20 residues pruned to eliminate duplicates Z: 8 10.111 2.017 0.372 0.813 0.714 0.571 CB 1.473 8 residues pruned to eliminate duplicates Z: 11 19.164 2.039 0.449 0.898 1.000 0.800 CA 1.467 11 residues pruned to eliminate duplicates Z: 12 12.983 1.888 0.607 0.619 0.909 0.545 CA 1.268 Z: 12 10.359 1.893 0.523 0.528 0.818 0.636 CB 1.287 12 residues pruned to eliminate duplicates Z: 9 18.845 2.014 0.684 0.894 1.000 0.875 CB 1.409 9 residues pruned to eliminate duplicates Z: 12 28.048 2.166 0.732 0.917 1.000 0.818 CB 1.591 12 residues pruned to eliminate duplicates Z: 18 30.270 1.999 0.923 0.913 1.000 0.941 CB 1.352 18 residues pruned to eliminate duplicates Z: 18 27.945 1.990 0.816 0.899 1.000 0.941 CB 1.340 18 residues pruned to eliminate duplicates Z: 9 18.700 2.158 0.696 0.839 1.000 0.875 CA 1.349 9 residues pruned to eliminate duplicates Z: 15 17.870 2.173 0.161 0.864 0.929 0.857 CB 1.494 15 residues pruned to eliminate duplicates Z: 25 17.473 2.014 0.644 0.504 0.875 0.458 CB 1.226 15 residues pruned to eliminate duplicates Z: 30 28.529 1.991 0.536 0.676 0.966 0.724 CA 1.525 30 residues pruned to eliminate duplicates Z: 79 49.893 2.145 0.695 0.529 0.936 0.705 CB 1.615 79 residues pruned to eliminate duplicates Z: 6 5.178 1.725 -0.077 0.748 1.000 0.800 CA 1.165 Z: 87 49.252 2.104 0.718 0.532 0.942 0.686 CB 1.512 87 residues pruned to eliminate duplicates Z: 12 7.270 1.805 0.833 0.446 0.727 0.455 CB 0.963 12 residues pruned to eliminate duplicates Z: 19 26.308 1.996 0.551 0.901 1.000 0.778 CA 1.429 19 residues pruned to eliminate duplicates Z: 19 23.410 1.940 0.700 0.877 1.000 0.944 CB 1.216 19 residues pruned to eliminate duplicates Z: 19 26.780 1.958 0.953 0.872 1.000 0.722 CB 1.203 19 residues pruned to eliminate duplicates Z: 7 11.597 2.106 0.197 0.848 1.000 0.833 CB 1.394 7 residues pruned to eliminate duplicates Z: 78 52.008 2.125 0.743 0.570 0.961 0.701 CB 1.556 78 residues pruned to eliminate duplicates Z: 10 17.408 2.127 0.536 0.877 1.000 0.667 CA 1.290 10 residues pruned to eliminate duplicates Z: 16 16.289 2.064 0.725 0.454 0.867 0.533 CB 1.428 17 residues pruned to eliminate duplicates Z: 78 48.931 2.121 0.654 0.541 0.961 0.688 CA 1.589 78 residues pruned to eliminate duplicates Z: 10 16.275 2.158 0.510 0.903 0.889 0.889 CA 1.335 10 residues pruned to eliminate duplicates Z: 20 27.255 1.949 0.753 0.836 0.947 0.737 CA 1.446 20 residues pruned to eliminate duplicates Z: 26 16.480 1.982 0.684 0.498 0.800 0.520 CB 1.237 24 residues pruned to eliminate duplicates Z: 36 14.138 1.929 0.467 0.353 0.829 0.457 CB 1.194 35 residues pruned to eliminate duplicates Z: 13 10.448 1.705 0.581 0.517 0.833 0.583 CB 1.320 13 residues pruned to eliminate duplicates Z: 33 28.167 2.077 0.493 0.521 0.969 0.594 CB 1.623 33 residues pruned to eliminate duplicates Z: 18 23.884 2.096 0.308 0.860 1.000 0.824 CA 1.553 18 residues pruned to eliminate duplicates Z: 18 27.200 2.102 0.527 0.885 0.941 0.706 CB 1.576 18 residues pruned to eliminate duplicates Z: 6 7.231 1.800 0.750 0.571 0.800 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 21 13.351 1.952 0.453 0.460 0.900 0.550 CB 1.218 21 residues pruned to eliminate duplicates Z: 9 15.220 1.859 0.503 0.619 1.000 0.750 N 1.721 10 residues pruned to eliminate duplicates Z: 15 24.989 2.183 0.422 0.865 1.000 0.786 CA 1.577 15 residues pruned to eliminate duplicates Z: 23 20.103 2.080 0.594 0.606 0.818 0.682 CB 1.428 23 residues pruned to eliminate duplicates Z: 14 23.105 2.201 0.251 0.892 1.000 0.923 CA 1.671 14 residues pruned to eliminate duplicates Z: 16 25.767 2.076 0.542 0.847 1.000 0.600 CB 1.542 16 residues pruned to eliminate duplicates Z: 7 9.115 2.166 0.098 0.768 0.833 0.500 CB 1.481 7 residues pruned to eliminate duplicates Z: 9 16.176 1.988 0.271 0.850 1.000 0.750 CA 1.677 10 residues pruned to eliminate duplicates Z: 12 22.056 2.173 0.655 0.830 0.909 0.727 CA 1.530 12 residues pruned to eliminate duplicates Z: 9 17.244 2.156 0.832 0.904 0.875 0.875 CB 1.257 9 residues pruned to eliminate duplicates Z: 78 56.433 2.147 0.817 0.565 0.961 0.714 CB 1.611 78 residues pruned to eliminate duplicates Z: 10 20.173 1.895 0.926 0.883 1.000 0.667 CA 1.332 10 residues pruned to eliminate duplicates Z: 10 13.361 1.796 0.454 0.831 1.000 0.778 CA 1.281 10 residues pruned to eliminate duplicates Z: 13 30.207 2.269 0.576 0.929 1.000 0.750 CB 1.706 13 residues pruned to eliminate duplicates Z: 12 22.803 2.020 1.035 0.877 0.909 0.636 CB 1.335 12 residues pruned to eliminate duplicates Z: 9 18.775 2.086 0.917 0.897 0.875 0.875 CB 1.358 9 residues pruned to eliminate duplicates Z: 20 22.018 1.886 0.489 0.866 0.947 0.684 CA 1.390 20 residues pruned to eliminate duplicates Z: 22 15.461 1.836 0.267 0.616 1.000 0.667 CA 1.300 22 residues pruned to eliminate duplicates Z: 8 3.129 1.759 -0.002 0.281 0.714 0.286 CB 1.207 8 residues pruned to eliminate duplicates Z: 7 4.165 1.633 0.826 0.345 0.667 0.500 CB 1.012 Z: 10 20.743 2.164 0.816 0.894 0.889 0.667 CA 1.420 10 residues pruned to eliminate duplicates Z: 15 19.746 2.078 0.293 0.910 0.929 0.857 CA 1.501 15 residues pruned to eliminate duplicates Z: 12 3.986 1.826 0.665 0.246 0.636 0.455 CB 0.833 Z: 19 26.519 1.983 0.553 0.881 1.000 0.833 CB 1.470 19 residues pruned to eliminate duplicates Z: 41 39.696 2.136 0.748 0.602 0.975 0.700 CB 1.565 41 residues pruned to eliminate duplicates Z: 13 12.443 1.841 0.800 0.552 0.917 0.583 CA 1.124 12 residues pruned to eliminate duplicates Z: 10 15.831 2.032 0.404 0.887 1.000 0.778 CB 1.334 10 residues pruned to eliminate duplicates Z: 17 11.693 1.878 0.662 0.437 0.875 0.688 CB 1.143 17 residues pruned to eliminate duplicates Z: 6 2.587 1.828 0.473 0.437 0.600 0.600 CB 0.764 6 residues pruned to eliminate duplicates Z: 14 24.568 2.178 0.415 0.936 1.000 1.000 CA 1.540 14 residues pruned to eliminate duplicates Z: 16 9.388 1.978 0.201 0.444 0.800 0.467 CB 1.350 19 residues pruned to eliminate duplicates Z: 19 13.792 1.895 0.628 0.380 0.833 0.556 CA 1.437 16 residues pruned to eliminate duplicates Z: 58 29.895 2.009 0.682 0.530 0.912 0.614 CB 1.247 48 residues pruned to eliminate duplicates Z: 7 8.851 1.700 0.909 0.625 0.833 0.500 CA 1.187 7 residues pruned to eliminate duplicates Z: 7 7.707 2.010 0.486 0.737 0.833 0.833 CB 1.022 Z: 30 14.869 1.837 0.693 0.469 0.862 0.621 CB 1.063 30 residues pruned to eliminate duplicates Z: 8 13.945 2.178 0.324 0.907 1.000 1.000 CB 1.299 8 residues pruned to eliminate duplicates Z: 7 11.734 1.955 0.506 0.822 0.833 0.833 CA 1.476 7 residues pruned to eliminate duplicates Z: 15 16.221 2.060 0.246 0.820 0.857 0.786 CB 1.492 15 residues pruned to eliminate duplicates Z: 19 26.516 2.032 0.489 0.890 1.000 0.778 CA 1.485 19 residues pruned to eliminate duplicates Z: 10 14.800 2.115 0.427 0.876 1.000 0.667 CA 1.188 10 residues pruned to eliminate duplicates Z: 10 9.215 2.041 0.133 0.887 1.000 0.556 CB 0.958 10 residues pruned to eliminate duplicates Z: 10 15.766 1.750 0.962 0.915 1.000 0.667 CA 1.082 Z: 66 48.569 2.140 0.745 0.567 0.923 0.600 CB 1.639 70 residues pruned to eliminate duplicates Z: 18 36.456 2.032 1.189 0.923 1.000 0.529 CB 1.397 18 residues pruned to eliminate duplicates Z: 15 16.605 1.916 0.291 0.869 1.000 0.786 CA 1.310 15 residues pruned to eliminate duplicates Z: 7 12.128 2.185 0.346 0.771 0.833 0.667 CB 1.589 7 residues pruned to eliminate duplicates Z: 64 41.944 2.116 0.613 0.573 0.937 0.683 CA 1.541 64 residues pruned to eliminate duplicates Z: 9 7.817 1.758 0.687 0.550 0.750 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 15 19.927 2.157 0.352 0.856 0.929 0.786 CB 1.450 15 residues pruned to eliminate duplicates Z: 9 5.851 1.898 0.158 0.282 0.875 0.500 CB 1.374 7 residues pruned to eliminate duplicates Z: 18 23.611 2.058 0.378 0.879 1.000 0.824 CA 1.464 18 residues pruned to eliminate duplicates Z: 9 14.348 1.966 0.368 0.815 1.000 0.875 CB 1.434 9 residues pruned to eliminate duplicates Z: 8 4.593 1.721 0.017 0.511 0.714 0.571 C 1.374 Z: 16 18.298 1.953 0.756 0.542 0.933 0.667 CB 1.417 Z: 16 25.032 2.074 0.617 0.908 0.933 0.533 CA 1.467 16 residues pruned to eliminate duplicates Z: 16 17.610 1.982 0.191 0.901 1.000 0.933 CA 1.375 15 residues pruned to eliminate duplicates Z: 76 47.589 2.142 0.655 0.542 0.960 0.693 CA 1.550 76 residues pruned to eliminate duplicates Z: 18 25.316 2.085 0.391 0.896 1.000 0.824 CA 1.516 18 residues pruned to eliminate duplicates Z: 25 21.398 2.022 0.365 0.625 1.000 0.625 CB 1.406 25 residues pruned to eliminate duplicates Z: 8 8.021 1.592 1.255 0.476 0.714 0.571 CA 1.212 Z: 7 5.228 1.742 -0.071 0.893 1.000 1.000 CB 0.947 Z: 49 35.135 2.099 0.710 0.581 0.854 0.625 CB 1.531 49 residues pruned to eliminate duplicates Z: 22 12.824 2.025 0.636 0.526 0.762 0.476 CB 1.081 20 residues pruned to eliminate duplicates Z: 14 14.352 2.080 0.525 0.397 0.923 0.692 CA 1.516 14 residues pruned to eliminate duplicates Z: 18 25.650 1.957 0.849 0.931 1.000 1.000 CB 1.202 18 residues pruned to eliminate duplicates Z: 15 7.637 1.757 0.280 0.461 0.714 0.500 CB 1.323 15 residues pruned to eliminate duplicates Z: 6 2.208 1.419 -0.115 0.509 0.800 0.400 CB 0.974 Z: 50 35.603 2.136 0.591 0.514 0.959 0.735 CA 1.538 50 residues pruned to eliminate duplicates Z: 13 30.361 2.180 1.020 0.906 0.917 0.583 CA 1.544 13 residues pruned to eliminate duplicates Z: 9 7.371 1.721 0.306 0.547 1.000 0.750 CB 1.107 7 residues pruned to eliminate duplicates Z: 79 55.786 2.153 0.704 0.557 0.987 0.744 CB 1.650 79 residues pruned to eliminate duplicates Z: 21 8.227 1.682 0.261 0.458 0.850 0.450 CB 1.066 21 residues pruned to eliminate duplicates Z: 6 2.221 1.557 0.196 0.474 0.600 0.400 CB 0.913 Z: 6 22.208 2.268 0.884 0.808 1.000 0.800 CB 1.777 6 residues pruned to eliminate duplicates Z: 6 5.621 1.724 -0.110 0.850 1.000 1.000 CB 1.213 6 residues pruned to eliminate duplicates Z: 47 37.784 2.145 0.685 0.550 0.913 0.717 CA 1.609 47 residues pruned to eliminate duplicates Z: 7 7.669 2.186 -0.148 0.836 1.000 0.833 CB 1.259 7 residues pruned to eliminate duplicates Z: 49 29.926 2.128 0.630 0.416 0.875 0.583 CB 1.553 65 residues pruned to eliminate duplicates Z: 11 10.665 1.911 0.130 0.830 1.000 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 14 26.960 2.250 0.576 0.850 0.923 0.846 CB 1.692 14 residues pruned to eliminate duplicates Z: 20 10.366 1.860 0.321 0.374 0.895 0.684 CB 1.237 20 residues pruned to eliminate duplicates Z: 18 12.957 1.895 0.491 0.491 0.882 0.765 CB 1.272 18 residues pruned to eliminate duplicates Z: 10 12.394 1.964 0.166 0.876 1.000 0.778 CB 1.311 10 residues pruned to eliminate duplicates Z: 12 17.243 1.973 0.769 0.866 0.818 0.818 CB 1.333 12 residues pruned to eliminate duplicates Z: 7 8.133 1.902 0.041 0.725 1.000 0.333 CA 1.369 7 residues pruned to eliminate duplicates Z: 12 11.329 1.669 0.860 0.925 1.000 0.727 CB 0.772 12 residues pruned to eliminate duplicates Z: 15 22.670 2.163 0.345 0.847 0.929 0.857 CA 1.665 15 residues pruned to eliminate duplicates Z: 11 3.946 1.559 0.266 0.284 0.800 0.400 C 1.007 Z: 6 4.570 1.639 -0.068 0.608 1.000 0.800 CA 1.208 6 residues pruned to eliminate duplicates Z: 10 16.393 2.043 0.489 0.905 1.000 0.333 CB 1.278 10 residues pruned to eliminate duplicates Z: 12 12.326 1.584 0.865 0.845 0.909 0.727 CB 1.029 11 residues pruned to eliminate duplicates Z: 79 51.683 2.147 0.713 0.539 0.949 0.667 CB 1.615 79 residues pruned to eliminate duplicates Z: 14 27.046 2.209 0.607 0.901 1.000 0.769 CA 1.508 14 residues pruned to eliminate duplicates Z: 56 38.959 2.169 0.645 0.577 0.873 0.636 CA 1.566 56 residues pruned to eliminate duplicates Z: 8 9.980 1.556 1.115 0.615 0.857 0.857 CA 1.199 8 residues pruned to eliminate duplicates Z: 7 10.299 1.858 0.186 0.905 1.000 1.000 CB 1.359 7 residues pruned to eliminate duplicates Z: 52 40.165 2.195 0.700 0.509 0.941 0.667 CB 1.588 52 residues pruned to eliminate duplicates Z: 44 38.200 2.099 0.761 0.547 0.930 0.744 CA 1.618 44 residues pruned to eliminate duplicates Z: 30 23.753 2.020 0.541 0.546 0.897 0.690 CA 1.512 30 residues pruned to eliminate duplicates Z: 28 21.289 1.938 0.587 0.591 0.889 0.630 CA 1.374 28 residues pruned to eliminate duplicates Z: 67 47.291 2.149 0.675 0.516 0.985 0.682 CA 1.617 67 residues pruned to eliminate duplicates Z: 41 33.136 2.106 0.689 0.549 0.900 0.700 CB 1.560 41 residues pruned to eliminate duplicates Z: 8 2.844 1.739 -0.380 0.717 1.000 0.857 CB 0.819 8 residues pruned to eliminate duplicates Z: 56 43.494 2.127 0.716 0.539 0.964 0.727 CB 1.604 56 residues pruned to eliminate duplicates Z: 15 8.244 1.762 0.244 0.486 0.786 0.571 O 1.298 15 residues pruned to eliminate duplicates Z: 79 45.476 2.113 0.571 0.547 0.949 0.692 CA 1.561 79 residues pruned to eliminate duplicates Z: 65 41.702 2.104 0.669 0.561 0.891 0.609 CA 1.570 65 residues pruned to eliminate duplicates Z: 36 20.054 1.920 0.708 0.517 0.886 0.600 CB 1.148 41 residues pruned to eliminate duplicates Z: 9 15.252 1.922 0.634 0.793 1.000 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 9 6.823 1.486 0.864 0.494 0.750 0.625 CA 1.168 8 residues pruned to eliminate duplicates Z: 22 13.189 1.946 0.453 0.386 0.905 0.571 CB 1.271 22 residues pruned to eliminate duplicates Z: 18 30.145 1.971 1.026 0.914 1.000 0.941 CB 1.295 18 residues pruned to eliminate duplicates Z: 17 22.362 2.073 0.317 0.939 1.000 0.875 CB 1.422 17 residues pruned to eliminate duplicates Z: 6 4.670 1.497 0.495 0.411 0.800 0.600 CA 1.279 Z: 8 11.234 1.877 0.157 0.896 1.000 0.714 CB 1.400 8 residues pruned to eliminate duplicates Z: 17 27.598 2.038 0.904 0.930 1.000 0.688 CB 1.244 17 residues pruned to eliminate duplicates Z: 6 4.598 1.787 0.297 0.666 0.800 0.800 CB 0.950 Z: 15 15.864 2.070 0.757 0.536 0.786 0.571 CB 1.432 Z: 36 18.946 1.941 0.640 0.454 0.914 0.600 CB 1.153 36 residues pruned to eliminate duplicates Z: 11 21.798 2.088 0.715 0.840 1.000 0.800 CA 1.437 11 residues pruned to eliminate duplicates Z: 8 5.604 1.845 0.021 0.621 0.857 0.714 CB 1.170 Z: 22 17.311 1.942 0.646 0.421 0.952 0.571 CB 1.348 26 residues pruned to eliminate duplicates Z: 12 4.263 1.498 0.467 0.456 0.727 0.727 N 0.841 Z: 33 29.495 2.066 0.694 0.537 0.938 0.719 CB 1.533 33 residues pruned to eliminate duplicates Z: 78 52.704 2.161 0.714 0.555 0.948 0.766 CA 1.621 78 residues pruned to eliminate duplicates Z: 10 16.457 2.155 0.480 0.893 0.889 0.778 CA 1.389 10 residues pruned to eliminate duplicates Z: 18 13.771 1.907 0.473 0.467 0.824 0.588 CB 1.494 18 residues pruned to eliminate duplicates Z: 11 13.886 1.979 0.654 0.595 1.000 0.600 CB 1.224 12 residues pruned to eliminate duplicates Z: 71 51.742 2.157 0.764 0.545 0.971 0.614 CB 1.601 71 residues pruned to eliminate duplicates Z: 16 12.201 1.839 0.106 0.829 1.000 0.733 CA 1.165 16 residues pruned to eliminate duplicates Z: 16 6.525 1.680 0.305 0.241 0.800 0.400 CA 1.296 16 residues pruned to eliminate duplicates Z: 11 27.472 2.153 0.874 0.877 1.000 0.800 CA 1.564 11 residues pruned to eliminate duplicates Z: 12 5.456 1.627 0.273 0.481 1.000 0.545 CB 0.809 12 residues pruned to eliminate duplicates Z: 13 15.795 1.687 0.846 0.936 1.000 0.667 CA 1.020 11 residues pruned to eliminate duplicates Z: 6 2.185 1.580 0.075 0.281 0.600 0.200 N 1.227 Z: 7 2.829 1.637 0.341 0.389 0.667 0.333 CB 0.888 5 residues pruned to eliminate duplicates Z: 13 24.292 2.074 0.890 0.892 0.917 0.583 CA 1.402 13 residues pruned to eliminate duplicates Z: 9 11.923 1.853 0.241 0.869 1.000 0.750 CA 1.339 9 residues pruned to eliminate duplicates Z: 21 13.419 1.829 0.484 0.384 0.900 0.550 CB 1.389 21 residues pruned to eliminate duplicates Z: 16 11.946 1.556 0.673 0.839 1.000 0.733 CB 0.885 16 residues pruned to eliminate duplicates Z: 34 27.164 2.005 0.529 0.649 0.970 0.788 CA 1.385 34 residues pruned to eliminate duplicates Z: 16 23.323 1.857 0.658 0.904 1.000 0.533 CB 1.393 16 residues pruned to eliminate duplicates Z: 42 32.095 1.963 0.678 0.571 0.951 0.732 CB 1.494 42 residues pruned to eliminate duplicates Z: 7 5.505 1.844 -0.313 0.713 1.000 0.667 CB 1.462 7 residues pruned to eliminate duplicates Z: 43 29.171 2.071 0.528 0.509 0.976 0.690 CB 1.444 43 residues pruned to eliminate duplicates Z: 10 12.290 1.728 0.830 0.685 1.000 0.667 CB 1.093 11 residues pruned to eliminate duplicates Z: 18 22.997 1.989 0.621 0.889 0.941 0.882 CB 1.324 18 residues pruned to eliminate duplicates Z: 20 29.502 2.008 1.006 0.821 0.947 0.842 CB 1.343 20 residues pruned to eliminate duplicates Z: 7 5.327 1.715 0.082 0.886 1.000 1.000 CB 0.846 7 residues pruned to eliminate duplicates Z: 41 37.698 2.166 0.713 0.555 0.925 0.700 CA 1.647 41 residues pruned to eliminate duplicates Z: 60 39.263 2.099 0.748 0.496 0.915 0.661 CA 1.529 60 residues pruned to eliminate duplicates Z: 20 24.911 1.902 0.752 0.881 0.895 0.737 CA 1.388 20 residues pruned to eliminate duplicates Z: 86 50.074 2.123 0.673 0.547 0.941 0.706 CB 1.553 86 residues pruned to eliminate duplicates Z: 26 23.183 1.893 0.506 0.670 0.960 0.560 CB 1.448 26 residues pruned to eliminate duplicates 6 1.919 1.279 0.513 0.353 0.600 0.400 CA 0.866 ? Z: 90 52.442 2.115 0.684 0.542 0.966 0.685 CA 1.551 90 residues pruned to eliminate duplicates Z: 18 27.935 1.998 0.953 0.905 1.000 0.588 CB 1.236 18 residues pruned to eliminate duplicates Z: 12 15.168 2.011 0.454 0.779 0.909 0.455 CB 1.346 12 residues pruned to eliminate duplicates Z: 10 3.832 1.381 0.277 0.424 0.889 0.444 CB 0.881 Z: 9 5.113 1.586 0.674 0.241 0.750 0.375 CB 1.225 5 residues pruned to eliminate duplicates Z: 17 10.882 1.878 0.392 0.355 0.938 0.500 CB 1.298 17 residues pruned to eliminate duplicates Z: 28 18.759 2.007 0.528 0.503 0.926 0.630 CB 1.267 28 residues pruned to eliminate duplicates Z: 17 8.912 1.767 0.495 0.480 0.875 0.625 CB 0.984 3 residues pruned to eliminate duplicates Z: 80 51.140 2.123 0.734 0.551 0.975 0.646 CB 1.525 80 residues pruned to eliminate duplicates Z: 24 13.318 1.838 0.573 0.511 0.870 0.652 CB 1.093 17 residues pruned to eliminate duplicates Z: 7 7.744 1.673 0.501 0.810 1.000 0.667 CB 0.961 Z: 22 10.605 1.899 0.388 0.517 0.667 0.333 CB 1.295 22 residues pruned to eliminate duplicates Z: 23 14.644 1.920 0.494 0.426 0.909 0.591 CB 1.293 23 residues pruned to eliminate duplicates Z: 6 6.458 1.785 0.209 0.893 1.000 1.000 CB 0.961 6 residues pruned to eliminate duplicates Z: 79 54.036 2.141 0.747 0.562 0.949 0.744 CB 1.623 79 residues pruned to eliminate duplicates Z: 14 5.071 1.669 0.373 0.323 0.615 0.231 CB 1.212 14 residues pruned to eliminate duplicates Z: 28 28.031 1.946 0.720 0.674 0.963 0.704 CA 1.426 28 residues pruned to eliminate duplicates Z: 6 2.832 1.574 0.429 0.285 0.800 0.200 CB 0.897 Z: 6 6.356 1.700 0.406 0.669 0.800 0.800 CA 1.272 Z: 13 12.001 1.893 0.394 0.668 0.833 0.417 CB 1.349 13 residues pruned to eliminate duplicates Z: 34 20.772 1.977 0.702 0.500 0.848 0.485 CB 1.266 34 residues pruned to eliminate duplicates Z: 11 17.281 1.951 0.536 0.888 0.900 0.700 CB 1.461 11 residues pruned to eliminate duplicates Z: 9 12.552 1.965 0.417 0.845 0.875 0.625 CA 1.354 9 residues pruned to eliminate duplicates Z: 18 19.801 1.950 0.328 0.901 0.941 0.882 CA 1.407 18 residues pruned to eliminate duplicates Z: 30 16.209 1.970 0.554 0.440 0.862 0.621 CB 1.214 36 residues pruned to eliminate duplicates Z: 15 13.985 2.046 0.191 0.652 0.929 0.571 CB 1.434 15 residues pruned to eliminate duplicates Z: 15 15.682 1.627 1.017 0.887 1.000 0.643 CB 0.921 13 residues pruned to eliminate duplicates Z: 8 11.378 1.970 0.339 0.588 1.000 0.857 CB 1.498 8 residues pruned to eliminate duplicates Z: 14 15.878 1.983 0.616 0.508 0.923 0.769 CB 1.477 15 residues pruned to eliminate duplicates Z: 8 12.360 1.587 1.328 0.674 1.000 0.714 CA 1.077 9 residues pruned to eliminate duplicates Z: 11 13.194 1.978 0.806 0.583 0.900 0.400 CA 1.198 13 residues pruned to eliminate duplicates Z: 10 25.765 2.269 0.722 0.885 1.000 0.889 CB 1.587 10 residues pruned to eliminate duplicates Z: 9 5.349 1.773 0.031 0.466 0.875 0.625 CB 1.224 10 residues pruned to eliminate duplicates Z: 17 14.020 1.865 0.516 0.821 0.688 0.375 CB 1.365 17 residues pruned to eliminate duplicates Z: 82 46.267 2.073 0.627 0.526 0.963 0.728 CB 1.543 91 residues pruned to eliminate duplicates Z: 15 9.329 1.794 0.449 0.419 0.857 0.643 CB 1.218 16 residues pruned to eliminate duplicates Z: 29 26.757 1.994 0.881 0.664 0.929 0.464 CB 1.247 29 residues pruned to eliminate duplicates Z: 25 11.821 1.717 0.498 0.515 0.833 0.583 CB 1.109 51 residues pruned to eliminate duplicates Z: 7 11.544 1.622 0.959 0.690 1.000 1.000 CA 1.247 7 residues pruned to eliminate duplicates Z: 7 7.427 1.723 0.233 0.898 1.000 1.000 CB 1.020 7 residues pruned to eliminate duplicates Z: 38 32.082 2.046 0.659 0.560 0.892 0.703 CA 1.644 38 residues pruned to eliminate duplicates Z: 34 33.437 2.175 0.631 0.529 1.000 0.727 CB 1.593 34 residues pruned to eliminate duplicates Z: 14 11.576 2.011 0.371 0.449 0.846 0.462 CA 1.450 14 residues pruned to eliminate duplicates Z: 79 39.476 2.030 0.581 0.526 0.923 0.641 CB 1.471 60 residues pruned to eliminate duplicates Z: 37 32.536 2.100 0.787 0.556 0.917 0.694 CA 1.493 37 residues pruned to eliminate duplicates Z: 9 2.027 1.295 0.613 0.187 0.500 0.375 CA 0.999 9 residues pruned to eliminate duplicates Z: 38 33.204 2.014 0.611 0.608 0.973 0.703 CB 1.560 38 residues pruned to eliminate duplicates Z: 6 3.531 1.371 0.585 0.504 0.800 0.800 CB 0.905 Z: 10 4.619 1.683 0.465 0.347 0.778 0.444 CB 0.949 Z: 12 14.300 1.973 0.887 0.771 0.909 0.455 CB 1.003 12 residues pruned to eliminate duplicates 6 1.892 1.529 0.230 0.243 0.800 0.600 CB 0.757 ? 6 1.123 1.061 0.075 0.330 0.800 0.400 CB 0.663 ? Z: 19 11.831 1.923 0.483 0.376 0.889 0.611 CB 1.255 19 residues pruned to eliminate duplicates Z: 6 3.339 1.494 -0.087 0.670 1.000 1.000 CB 0.937 Z: 87 50.330 2.103 0.680 0.507 0.977 0.651 CB 1.562 90 residues pruned to eliminate duplicates Z: 8 13.680 1.984 0.623 0.638 0.857 0.714 N 1.647 8 residues pruned to eliminate duplicates Z: 7 2.974 1.486 0.287 0.330 0.833 0.333 N 0.918 Z: 21 23.389 1.874 0.575 0.849 0.950 0.700 CB 1.382 21 residues pruned to eliminate duplicates Z: 6 3.225 1.428 0.379 0.360 1.000 0.800 CB 0.851 Z: 10 16.973 2.047 0.774 0.878 1.000 0.778 CB 1.131 10 residues pruned to eliminate duplicates Z: 10 6.498 1.737 0.300 0.715 0.778 0.778 CB 1.015 3 residues pruned to eliminate duplicates Z: 6 3.121 1.509 0.285 0.484 0.800 0.600 CB 0.914 Z: 7 4.737 1.772 -0.165 0.746 0.833 0.500 O 1.258 Z: 54 40.967 2.104 0.685 0.537 0.981 0.736 CB 1.560 54 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.242 1.708 0.281 0.731 1.000 0.667 CB 0.794 7 residues pruned to eliminate duplicates Z: 7 5.185 1.700 0.106 0.891 1.000 0.833 CB 0.809 7 residues pruned to eliminate duplicates Z: 6 7.879 1.671 0.401 0.677 1.000 0.600 CB 1.279 6 residues pruned to eliminate duplicates Z: 9 7.062 1.703 0.768 0.579 0.875 0.625 N 0.878 Z: 6 3.725 1.488 0.308 0.374 0.800 0.200 O 1.225 Z: 6 4.532 1.878 0.463 0.231 0.800 0.600 CA 1.262 6 residues pruned to eliminate duplicates Z: 8 10.957 1.941 0.541 0.527 0.857 0.571 CB 1.574 8 residues pruned to eliminate duplicates Z: 74 27.644 1.943 0.509 0.471 0.863 0.466 CB 1.317 74 residues pruned to eliminate duplicates Z: 12 15.181 2.139 0.713 0.499 0.818 0.455 CB 1.528 12 residues pruned to eliminate duplicates Z: 17 7.889 1.920 0.390 0.307 0.688 0.500 CA 1.332 17 residues pruned to eliminate duplicates Z: 36 16.687 1.967 0.447 0.408 0.800 0.457 CB 1.364 36 residues pruned to eliminate duplicates Z: 7 10.483 2.125 0.574 0.488 0.833 0.167 CB 1.554 7 residues pruned to eliminate duplicates Z: 65 30.478 1.970 0.616 0.545 0.906 0.625 CB 1.263 65 residues pruned to eliminate duplicates Z: 14 13.321 1.993 0.598 0.520 0.846 0.538 CB 1.344 14 residues pruned to eliminate duplicates Z: 25 16.855 1.988 0.520 0.483 0.875 0.625 CB 1.324 25 residues pruned to eliminate duplicates Z: 20 9.741 1.814 0.480 0.287 0.789 0.421 CA 1.338 20 residues pruned to eliminate duplicates Z: 33 18.438 2.026 0.524 0.462 0.844 0.594 CB 1.300 33 residues pruned to eliminate duplicates Z: 20 14.433 1.937 0.567 0.471 0.842 0.684 CB 1.335 20 residues pruned to eliminate duplicates Z: 33 20.917 2.014 0.633 0.477 0.875 0.531 CB 1.316 33 residues pruned to eliminate duplicates Z: 37 16.775 1.966 0.447 0.401 0.833 0.611 CB 1.308 37 residues pruned to eliminate duplicates Z: 40 18.150 1.930 0.555 0.402 0.821 0.538 CB 1.308 40 residues pruned to eliminate duplicates Z: 26 18.137 2.023 0.666 0.474 0.880 0.640 CB 1.255 26 residues pruned to eliminate duplicates Z: 33 20.162 2.014 0.635 0.484 0.875 0.594 CB 1.257 33 residues pruned to eliminate duplicates Z: 22 26.753 2.066 0.920 0.722 0.905 0.667 CB 1.331 22 residues pruned to eliminate duplicates Z: 29 26.299 2.018 0.761 0.664 0.929 0.536 CB 1.294 29 residues pruned to eliminate duplicates Z: 35 19.953 1.907 0.627 0.553 0.941 0.353 CB 1.112 35 residues pruned to eliminate duplicates Z: 40 28.810 1.995 0.789 0.631 0.897 0.385 CB 1.274 40 residues pruned to eliminate duplicates Z: 29 27.051 2.029 0.765 0.648 0.929 0.607 CB 1.339 29 residues pruned to eliminate duplicates Z: 23 27.393 2.035 0.963 0.680 0.909 0.545 CB 1.363 23 residues pruned to eliminate duplicates Z: 23 23.739 1.962 0.961 0.684 0.909 0.364 CB 1.222 23 residues pruned to eliminate duplicates Z: 28 31.366 2.027 0.989 0.691 0.963 0.519 CB 1.305 28 residues pruned to eliminate duplicates Z: 46 28.244 2.039 0.615 0.601 0.911 0.444 CB 1.274 46 residues pruned to eliminate duplicates Z: 36 26.623 2.017 0.769 0.677 0.857 0.429 CB 1.250 36 residues pruned to eliminate duplicates Z: 30 26.380 1.875 0.915 0.645 0.897 0.310 CB 1.329 30 residues pruned to eliminate duplicates Z: 29 25.560 1.961 0.970 0.645 0.893 0.393 CB 1.223 29 residues pruned to eliminate duplicates Z: 42 23.762 2.042 0.793 0.585 0.805 0.463 CB 1.161 42 residues pruned to eliminate duplicates Z: 44 20.573 1.964 0.621 0.517 0.860 0.488 CB 1.127 44 residues pruned to eliminate duplicates Z: 29 24.977 1.981 0.899 0.664 0.893 0.429 CB 1.208 29 residues pruned to eliminate duplicates Z: 35 28.477 2.032 0.834 0.671 0.882 0.353 CB 1.268 35 residues pruned to eliminate duplicates Z: 25 10.181 1.943 0.549 0.421 0.750 0.250 CB 1.000 25 residues pruned to eliminate duplicates Z: 46 25.742 2.003 0.750 0.612 0.867 0.378 CB 1.136 46 residues pruned to eliminate duplicates Z: 13 9.733 2.042 0.580 0.498 0.750 0.417 CB 1.163 13 residues pruned to eliminate duplicates Z: 70 32.666 2.088 0.636 0.417 0.884 0.609 CB 1.421 70 residues pruned to eliminate duplicates Z: 42 27.297 1.963 0.875 0.582 0.878 0.537 CB 1.220 42 residues pruned to eliminate duplicates Z: 13 12.757 1.951 0.498 0.512 0.917 0.333 CB 1.358 13 residues pruned to eliminate duplicates Z: 50 33.078 2.062 0.608 0.536 0.898 0.592 CA 1.533 50 residues pruned to eliminate duplicates Z: 20 11.676 1.969 0.463 0.425 0.895 0.474 CB 1.125 20 residues pruned to eliminate duplicates Z: 20 11.716 1.890 0.517 0.482 0.842 0.579 CB 1.134 20 residues pruned to eliminate duplicates Z: 14 11.209 2.098 0.395 0.506 0.846 0.692 CB 1.248 14 residues pruned to eliminate duplicates Z: 20 10.710 1.846 0.246 0.426 0.842 0.526 CB 1.370 20 residues pruned to eliminate duplicates Z: 80 46.459 2.161 0.716 0.478 0.924 0.684 CB 1.559 80 residues pruned to eliminate duplicates Z: 12 6.606 1.734 0.476 0.309 0.818 0.727 CB 1.176 12 residues pruned to eliminate duplicates Z: 41 24.425 2.027 0.719 0.580 0.850 0.525 CB 1.208 41 residues pruned to eliminate duplicates Z: 18 10.036 1.998 0.374 0.388 0.765 0.529 CB 1.305 18 residues pruned to eliminate duplicates Z: 13 15.750 2.155 0.768 0.522 0.750 0.583 CB 1.557 13 residues pruned to eliminate duplicates Z: 16 14.116 1.979 0.668 0.416 0.867 0.400 CB 1.391 16 residues pruned to eliminate duplicates Z: 83 44.743 2.110 0.734 0.459 0.902 0.573 CB 1.561 83 residues pruned to eliminate duplicates Z: 14 15.458 2.067 0.616 0.519 0.846 0.615 CB 1.487 14 residues pruned to eliminate duplicates Z: 16 12.116 1.957 0.662 0.416 0.733 0.467 CB 1.432 16 residues pruned to eliminate duplicates Z: 10 17.714 2.232 0.770 0.620 0.889 0.667 CB 1.501 10 residues pruned to eliminate duplicates Z: 96 44.121 2.074 0.599 0.473 0.926 0.674 CB 1.514 102 residues pruned to eliminate duplicates Z: 17 16.699 1.982 0.907 0.482 0.812 0.500 CB 1.384 17 residues pruned to eliminate duplicates Z: 19 11.681 1.989 0.547 0.429 0.722 0.389 CB 1.334 19 residues pruned to eliminate duplicates Z: 16 12.322 1.915 0.788 0.534 0.733 0.600 CA 1.225 16 residues pruned to eliminate duplicates Z: 82 45.415 2.146 0.660 0.476 0.938 0.630 CA 1.547 82 residues pruned to eliminate duplicates Z: 72 43.710 2.197 0.630 0.482 0.901 0.648 CB 1.637 72 residues pruned to eliminate duplicates Z: 86 42.548 2.104 0.626 0.478 0.918 0.624 CB 1.503 86 residues pruned to eliminate duplicates Z: 75 45.576 2.183 0.712 0.478 0.905 0.608 CB 1.601 75 residues pruned to eliminate duplicates Z: 23 20.278 2.113 0.485 0.434 0.955 0.500 CA 1.546 23 residues pruned to eliminate duplicates Z: 69 46.523 2.159 0.615 0.551 0.985 0.735 CA 1.562 69 residues pruned to eliminate duplicates Z: 79 49.942 2.114 0.703 0.539 0.974 0.679 CA 1.551 79 residues pruned to eliminate duplicates Z: 31 19.154 1.879 0.448 0.609 0.900 0.600 CB 1.288 31 residues pruned to eliminate duplicates Z: 79 54.171 2.152 0.760 0.545 0.962 0.718 CB 1.611 79 residues pruned to eliminate duplicates Z: 77 48.131 2.140 0.654 0.567 0.947 0.724 CA 1.544 77 residues pruned to eliminate duplicates Z: 70 45.953 2.164 0.639 0.553 0.928 0.797 CA 1.596 70 residues pruned to eliminate duplicates Z: 89 51.165 2.099 0.734 0.528 0.943 0.659 CA 1.546 89 residues pruned to eliminate duplicates Z: 79 47.718 2.137 0.648 0.531 0.923 0.679 CA 1.611 79 residues pruned to eliminate duplicates Z: 79 48.030 2.108 0.674 0.549 0.949 0.654 CB 1.549 79 residues pruned to eliminate duplicates Z: 70 50.567 2.180 0.765 0.556 0.942 0.725 CB 1.591 70 residues pruned to eliminate duplicates Z: 89 49.944 2.106 0.734 0.531 0.943 0.659 CB 1.500 89 residues pruned to eliminate duplicates Z: 68 52.317 2.183 0.696 0.560 1.000 0.761 CA 1.628 68 residues pruned to eliminate duplicates Z: 84 50.827 2.106 0.705 0.529 0.964 0.723 CA 1.566 84 residues pruned to eliminate duplicates Z: 80 45.344 2.079 0.650 0.550 0.949 0.658 CB 1.492 80 residues pruned to eliminate duplicates Z: 80 47.185 2.128 0.660 0.528 0.924 0.671 CB 1.582 80 residues pruned to eliminate duplicates Z: 87 49.854 2.105 0.728 0.533 0.953 0.686 CB 1.500 87 residues pruned to eliminate duplicates Z: 72 48.744 2.164 0.681 0.551 0.958 0.746 CA 1.580 72 residues pruned to eliminate duplicates Z: 43 34.089 2.197 0.751 0.476 0.905 0.690 CB 1.547 43 residues pruned to eliminate duplicates Z: 77 47.207 2.120 0.712 0.554 0.947 0.724 CA 1.494 77 residues pruned to eliminate duplicates Z: 80 45.179 2.094 0.718 0.510 0.924 0.671 CB 1.513 80 residues pruned to eliminate duplicates Z: 75 45.141 2.105 0.657 0.543 0.932 0.716 CA 1.548 75 residues pruned to eliminate duplicates Z: 78 54.136 2.162 0.798 0.545 0.961 0.701 CB 1.581 78 residues pruned to eliminate duplicates Z: 68 50.915 2.179 0.681 0.548 1.000 0.746 CA 1.620 68 residues pruned to eliminate duplicates Z: 78 52.331 2.152 0.705 0.532 0.974 0.740 CB 1.618 78 residues pruned to eliminate duplicates Z: 88 49.145 2.109 0.659 0.533 0.954 0.736 CB 1.528 88 residues pruned to eliminate duplicates Z: 86 51.404 2.117 0.700 0.548 0.953 0.682 CB 1.551 86 residues pruned to eliminate duplicates Z: 79 49.123 2.118 0.665 0.522 0.962 0.692 CB 1.605 79 residues pruned to eliminate duplicates Z: 70 49.678 2.162 0.656 0.556 0.986 0.696 CA 1.605 70 residues pruned to eliminate duplicates Z: 74 49.708 2.135 0.727 0.544 0.973 0.671 CB 1.554 74 residues pruned to eliminate duplicates Z: 72 51.969 2.158 0.792 0.558 0.958 0.746 CB 1.575 72 residues pruned to eliminate duplicates Z: 81 49.170 2.115 0.652 0.536 0.975 0.700 CB 1.557 81 residues pruned to eliminate duplicates Z: 132 64.944 2.130 0.687 0.569 0.947 0.748 CA 1.559 132 residues pruned to eliminate duplicates Z: 80 51.374 2.103 0.685 0.584 0.987 0.747 CB 1.524 80 residues pruned to eliminate duplicates Z: 77 51.274 2.145 0.652 0.567 1.000 0.658 CB 1.555 77 residues pruned to eliminate duplicates Z: 75 49.986 2.147 0.654 0.538 0.986 0.676 CA 1.598 75 residues pruned to eliminate duplicates Z: 78 50.785 2.153 0.713 0.541 0.961 0.675 CA 1.569 78 residues pruned to eliminate duplicates Z: 87 54.529 2.122 0.750 0.552 0.965 0.686 CB 1.559 87 residues pruned to eliminate duplicates Z: 6 3.471 1.427 0.904 0.291 0.800 0.600 CA 0.902 6 residues pruned to eliminate duplicates Z: 71 48.511 2.168 0.662 0.546 0.957 0.729 CB 1.607 71 residues pruned to eliminate duplicates Z: 78 52.701 2.156 0.734 0.538 0.961 0.688 CA 1.610 78 residues pruned to eliminate duplicates Z: 90 49.316 2.085 0.669 0.531 0.955 0.674 CB 1.526 90 residues pruned to eliminate duplicates Z: 78 53.107 2.163 0.705 0.537 0.974 0.727 CA 1.625 78 residues pruned to eliminate duplicates Z: 43 34.233 2.170 0.582 0.489 0.952 0.762 CB 1.633 43 residues pruned to eliminate duplicates Z: 91 44.146 2.071 0.586 0.515 0.944 0.644 CB 1.477 91 residues pruned to eliminate duplicates Z: 83 51.364 2.124 0.687 0.529 0.976 0.659 CB 1.577 83 residues pruned to eliminate duplicates Z: 10 14.239 2.122 0.318 0.883 1.000 1.000 CA 1.228 10 residues pruned to eliminate duplicates Z: 87 54.413 2.124 0.706 0.552 0.977 0.686 CB 1.576 87 residues pruned to eliminate duplicates Z: 89 52.515 2.107 0.707 0.548 0.977 0.705 CB 1.521 89 residues pruned to eliminate duplicates Z: 87 53.161 2.122 0.687 0.538 0.988 0.651 CA 1.561 87 residues pruned to eliminate duplicates Z: 61 33.599 2.011 0.638 0.476 0.933 0.583 CB 1.445 61 residues pruned to eliminate duplicates Z: 55 29.902 2.042 0.586 0.443 0.907 0.648 CB 1.467 55 residues pruned to eliminate duplicates Z: 77 51.913 2.156 0.679 0.526 0.987 0.684 CA 1.625 77 residues pruned to eliminate duplicates Z: 78 45.636 2.114 0.640 0.513 0.948 0.714 CB 1.561 78 residues pruned to eliminate duplicates Z: 79 49.501 2.116 0.675 0.538 0.987 0.679 CA 1.543 79 residues pruned to eliminate duplicates Z: 88 52.265 2.101 0.646 0.535 0.989 0.701 CB 1.585 88 residues pruned to eliminate duplicates Z: 84 45.569 2.058 0.632 0.521 0.952 0.663 CB 1.533 84 residues pruned to eliminate duplicates Z: 78 49.632 2.129 0.637 0.553 0.987 0.714 CA 1.562 78 residues pruned to eliminate duplicates Z: 90 50.325 2.102 0.678 0.515 0.966 0.674 CB 1.542 90 residues pruned to eliminate duplicates Z: 8 6.190 1.713 0.530 0.546 0.857 0.571 CA 0.996 Z: 6 14.554 1.939 0.932 0.615 1.000 0.800 CA 1.559 14 residues pruned to eliminate duplicates Z: 143 70.355 2.137 0.718 0.540 0.944 0.641 CA 1.637 143 residues pruned to eliminate duplicates Z: 148 67.504 2.117 0.668 0.530 0.959 0.660 CA 1.596 148 residues pruned to eliminate duplicates Z: 66 44.607 2.119 0.690 0.555 0.923 0.662 CA 1.587 66 residues pruned to eliminate duplicates Z: 135 62.437 2.139 0.602 0.542 0.933 0.634 CA 1.619 135 residues pruned to eliminate duplicates Z: 61 41.084 2.123 0.593 0.569 0.933 0.700 CA 1.571 61 residues pruned to eliminate duplicates Z: 63 41.277 2.136 0.624 0.537 0.919 0.613 CA 1.585 63 residues pruned to eliminate duplicates Z: 69 44.445 2.128 0.599 0.551 0.971 0.676 CA 1.553 69 residues pruned to eliminate duplicates Z: 138 63.274 2.141 0.630 0.527 0.942 0.679 CA 1.602 138 residues pruned to eliminate duplicates Z: 56 43.703 2.195 0.654 0.579 0.927 0.673 CA 1.623 56 residues pruned to eliminate duplicates Z: 66 45.776 2.126 0.703 0.552 0.923 0.646 CB 1.615 66 residues pruned to eliminate duplicates Z: 56 45.329 2.182 0.729 0.565 0.927 0.655 CB 1.641 56 residues pruned to eliminate duplicates Z: 57 46.196 2.175 0.701 0.557 0.982 0.661 CA 1.607 57 residues pruned to eliminate duplicates Z: 60 47.054 2.137 0.757 0.565 0.949 0.644 CB 1.615 60 residues pruned to eliminate duplicates Z: 45 42.439 2.157 0.787 0.649 0.932 0.636 CA 1.551 45 residues pruned to eliminate duplicates Z: 67 46.709 2.137 0.615 0.561 0.955 0.667 CB 1.646 67 residues pruned to eliminate duplicates Z: 57 48.410 2.163 0.744 0.560 0.982 0.661 CB 1.647 74 residues pruned to eliminate duplicates Z: 13 22.515 2.134 0.819 0.750 0.917 0.500 CB 1.461 13 residues pruned to eliminate duplicates Z: 44 44.831 2.217 0.768 0.606 0.977 0.535 CB 1.614 44 residues pruned to eliminate duplicates Z: 67 45.168 2.108 0.635 0.535 0.985 0.591 CA 1.583 67 residues pruned to eliminate duplicates Z: 64 44.011 2.150 0.616 0.567 0.937 0.698 CA 1.598 64 residues pruned to eliminate duplicates Z: 55 39.064 2.143 0.704 0.565 0.889 0.611 CA 1.538 55 residues pruned to eliminate duplicates Z: 65 40.076 2.132 0.622 0.541 0.875 0.688 CA 1.591 65 residues pruned to eliminate duplicates Z: 46 35.575 2.109 0.648 0.519 0.911 0.689 CB 1.643 46 residues pruned to eliminate duplicates Z: 47 36.695 2.123 0.604 0.535 0.913 0.696 CA 1.681 47 residues pruned to eliminate duplicates Z: 56 34.541 2.153 0.508 0.544 0.909 0.618 CA 1.511 56 residues pruned to eliminate duplicates Z: 41 37.752 2.179 0.609 0.548 0.975 0.625 CA 1.666 41 residues pruned to eliminate duplicates Z: 47 33.836 2.122 0.629 0.492 0.870 0.652 CB 1.674 47 residues pruned to eliminate duplicates Z: 56 45.376 2.173 0.673 0.581 0.927 0.727 CB 1.679 56 residues pruned to eliminate duplicates Z: 46 41.700 2.171 0.731 0.597 0.933 0.644 CB 1.615 46 residues pruned to eliminate duplicates Z: 51 44.317 2.153 0.780 0.617 0.940 0.620 CA 1.557 51 residues pruned to eliminate duplicates Z: 43 34.705 2.159 0.674 0.552 0.905 0.690 CA 1.557 43 residues pruned to eliminate duplicates Z: 53 47.147 2.131 0.804 0.639 0.962 0.769 CA 1.552 53 residues pruned to eliminate duplicates Z: 54 42.579 2.213 0.657 0.569 0.925 0.642 CA 1.613 54 residues pruned to eliminate duplicates Z: 47 37.137 2.139 0.548 0.538 0.935 0.696 CB 1.704 47 residues pruned to eliminate duplicates Z: 42 32.925 2.155 0.699 0.515 0.878 0.585 CA 1.575 42 residues pruned to eliminate duplicates Z: 44 34.176 2.115 0.627 0.534 0.884 0.744 CA 1.658 44 residues pruned to eliminate duplicates Z: 42 36.195 2.154 0.682 0.543 0.902 0.707 CA 1.658 42 residues pruned to eliminate duplicates Z: 20 22.092 2.083 0.533 0.608 0.895 0.737 CB 1.601 20 residues pruned to eliminate duplicates Z: 141 70.212 2.145 0.689 0.550 0.964 0.693 CA 1.619 141 residues pruned to eliminate duplicates Z: 45 39.309 2.157 0.735 0.614 0.909 0.614 CA 1.564 45 residues pruned to eliminate duplicates Z: 74 47.047 2.128 0.668 0.524 0.959 0.589 CA 1.581 74 residues pruned to eliminate duplicates Z: 58 40.239 2.175 0.640 0.542 0.912 0.737 CA 1.572 58 residues pruned to eliminate duplicates Z: 43 37.450 2.155 0.708 0.499 0.952 0.619 CA 1.650 43 residues pruned to eliminate duplicates Z: 33 28.705 2.138 0.558 0.490 0.938 0.719 CA 1.641 33 residues pruned to eliminate duplicates Z: 53 40.792 2.205 0.638 0.579 0.942 0.712 CA 1.541 53 residues pruned to eliminate duplicates Z: 41 23.827 2.075 0.481 0.459 0.825 0.700 CA 1.550 71 residues pruned to eliminate duplicates Z: 6 4.032 1.544 0.952 0.140 0.800 0.600 N 1.169 6 residues pruned to eliminate duplicates Z: 35 24.519 2.070 0.503 0.500 0.824 0.588 CA 1.640 35 residues pruned to eliminate duplicates Z: 34 27.644 2.061 0.536 0.518 0.939 0.697 CA 1.589 34 residues pruned to eliminate duplicates Z: 64 45.784 2.130 0.704 0.566 0.937 0.651 CA 1.591 64 residues pruned to eliminate duplicates Z: 57 41.646 2.157 0.606 0.554 0.964 0.696 CA 1.581 57 residues pruned to eliminate duplicates Z: 15 13.921 2.041 0.543 0.264 0.929 0.571 N 1.664 15 residues pruned to eliminate duplicates Z: 62 44.185 2.171 0.673 0.572 0.934 0.738 CA 1.554 62 residues pruned to eliminate duplicates Z: 60 42.531 2.188 0.636 0.539 0.949 0.678 CA 1.569 60 residues pruned to eliminate duplicates Z: 64 44.708 2.106 0.762 0.534 0.905 0.540 CA 1.623 64 residues pruned to eliminate duplicates Z: 20 16.000 1.991 0.517 0.459 0.947 0.579 CB 1.338 20 residues pruned to eliminate duplicates Z: 21 14.671 1.999 0.540 0.434 0.900 0.550 CB 1.268 21 residues pruned to eliminate duplicates Z: 36 16.378 1.959 0.468 0.352 0.857 0.514 CB 1.319 36 residues pruned to eliminate duplicates Z: 32 18.130 1.976 0.638 0.444 0.871 0.548 CB 1.224 32 residues pruned to eliminate duplicates Z: 21 14.653 1.955 0.538 0.389 0.900 0.550 CB 1.361 21 residues pruned to eliminate duplicates Z: 38 18.509 1.963 0.602 0.409 0.838 0.568 CB 1.271 38 residues pruned to eliminate duplicates Z: 33 15.846 2.032 0.496 0.431 0.812 0.562 CB 1.218 33 residues pruned to eliminate duplicates Z: 9 6.094 1.885 0.588 0.440 0.875 0.750 CB 0.876 9 residues pruned to eliminate duplicates Z: 38 17.976 1.945 0.485 0.410 0.919 0.514 CB 1.224 38 residues pruned to eliminate duplicates Z: 36 21.930 1.951 0.766 0.464 0.886 0.371 CB 1.260 36 residues pruned to eliminate duplicates Z: 64 26.945 1.930 0.544 0.517 0.921 0.556 CB 1.217 64 residues pruned to eliminate duplicates Z: 34 21.552 1.945 0.682 0.558 0.909 0.576 CB 1.192 34 residues pruned to eliminate duplicates Z: 26 19.799 1.998 0.546 0.626 0.920 0.680 CB 1.237 26 residues pruned to eliminate duplicates Z: 42 22.092 1.970 0.813 0.447 0.902 0.537 CB 1.130 42 residues pruned to eliminate duplicates Z: 41 25.325 2.021 0.545 0.616 0.875 0.625 CB 1.313 41 residues pruned to eliminate duplicates Z: 27 17.328 1.952 0.475 0.511 0.962 0.654 CB 1.215 27 residues pruned to eliminate duplicates Z: 25 20.043 1.985 0.630 0.630 0.958 0.708 CB 1.167 25 residues pruned to eliminate duplicates Z: 73 31.475 2.005 0.586 0.538 0.875 0.514 CB 1.285 73 residues pruned to eliminate duplicates Z: 14 11.708 1.865 0.492 0.519 1.000 0.308 CA 1.146 12 residues pruned to eliminate duplicates Z: 16 25.248 2.168 0.409 0.860 1.000 0.867 CA 1.569 16 residues pruned to eliminate duplicates Z: 22 24.542 2.141 0.593 0.642 0.905 0.524 CB 1.519 22 residues pruned to eliminate duplicates Z: 21 26.678 2.160 0.611 0.677 0.900 0.750 CB 1.619 22 residues pruned to eliminate duplicates Z: 15 26.766 2.198 0.538 0.864 0.929 0.857 CB 1.671 15 residues pruned to eliminate duplicates Z: 23 24.123 2.155 0.607 0.608 0.864 0.636 CB 1.552 21 residues pruned to eliminate duplicates Z: 14 33.446 2.257 0.696 0.929 1.000 0.846 CB 1.695 23 residues pruned to eliminate duplicates Z: 14 27.920 2.241 0.459 0.920 1.000 0.692 CB 1.668 14 residues pruned to eliminate duplicates Z: 21 28.291 2.221 0.591 0.692 0.950 0.650 CB 1.581 15 residues pruned to eliminate duplicates Z: 15 29.661 2.181 0.689 0.868 0.929 0.857 CB 1.695 15 residues pruned to eliminate duplicates Z: 21 25.998 2.213 0.592 0.697 0.900 0.800 CB 1.532 21 residues pruned to eliminate duplicates Z: 21 28.023 2.217 0.605 0.685 0.950 0.700 CB 1.565 21 residues pruned to eliminate duplicates Z: 14 31.672 2.257 0.610 0.925 1.000 0.923 CB 1.697 15 residues pruned to eliminate duplicates Z: 14 33.825 2.272 0.702 0.917 1.000 1.000 CB 1.713 14 residues pruned to eliminate duplicates Z: 19 31.021 2.249 0.746 0.756 0.944 0.611 CB 1.571 19 residues pruned to eliminate duplicates Z: 16 34.295 2.251 0.667 0.853 1.000 0.667 CB 1.744 16 residues pruned to eliminate duplicates Z: 20 25.758 2.201 0.592 0.722 0.895 0.579 CB 1.542 20 residues pruned to eliminate duplicates Z: 20 29.591 2.187 0.720 0.694 0.947 0.632 CB 1.595 20 residues pruned to eliminate duplicates Z: 19 25.725 2.207 0.634 0.723 0.889 0.778 CB 1.547 19 residues pruned to eliminate duplicates Z: 45 32.345 2.049 0.528 0.647 0.909 0.750 CB 1.492 45 residues pruned to eliminate duplicates Z: 6 2.566 1.477 0.232 0.381 0.800 0.600 C 0.895 6 residues pruned to eliminate duplicates Z: 25 19.705 2.012 0.322 0.620 0.958 0.792 CB 1.409 25 residues pruned to eliminate duplicates Z: 26 23.167 1.940 0.450 0.628 0.960 0.640 CB 1.521 26 residues pruned to eliminate duplicates Z: 15 17.284 2.102 0.329 0.649 1.000 0.786 CB 1.438 15 residues pruned to eliminate duplicates Z: 26 20.687 1.930 0.479 0.566 0.920 0.640 CB 1.477 26 residues pruned to eliminate duplicates Z: 29 19.215 1.869 0.472 0.566 0.857 0.571 CB 1.444 29 residues pruned to eliminate duplicates Z: 27 17.983 1.923 0.350 0.537 0.962 0.692 CB 1.361 27 residues pruned to eliminate duplicates Z: 15 12.614 2.022 0.316 0.549 0.929 0.714 CB 1.300 15 residues pruned to eliminate duplicates Z: 24 22.375 2.026 0.407 0.631 1.000 0.696 CB 1.447 24 residues pruned to eliminate duplicates Z: 26 19.624 1.938 0.423 0.539 0.920 0.600 CB 1.489 26 residues pruned to eliminate duplicates Z: 24 22.443 2.042 0.421 0.636 0.957 0.826 CB 1.484 24 residues pruned to eliminate duplicates Z: 29 23.445 1.928 0.489 0.598 0.929 0.643 CB 1.514 29 residues pruned to eliminate duplicates Z: 25 24.226 2.007 0.455 0.659 0.958 0.792 CB 1.525 26 residues pruned to eliminate duplicates Z: 6 5.568 1.667 0.761 0.292 0.800 0.800 CA 1.338 6 residues pruned to eliminate duplicates Z: 25 25.233 1.987 0.557 0.607 1.000 0.792 CB 1.504 24 residues pruned to eliminate duplicates Z: 6 5.490 1.642 0.975 0.465 0.800 0.800 CB 0.980 6 residues pruned to eliminate duplicates Z: 10 14.803 1.883 0.567 0.608 0.889 0.778 C 1.699 10 residues pruned to eliminate duplicates Z: 26 24.496 1.923 0.502 0.610 1.000 0.640 CB 1.529 25 residues pruned to eliminate duplicates 290 residues left after pruning, divided into chains as follows: A: 15 B: 8 C: 6 D: 208 E: 8 F: 45 CC for partial structure against native data = 35.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.426, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.615, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.806 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.36 - 3.45 - 3.01 - 2.73 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.722 0.725 0.701 0.648 0.658 0.666 0.633 0.587 0.587 0.561 0.870 0.876 0.880 0.836 0.838 0.851 0.814 0.758 0.753 0.718 N 2844 2848 2856 2878 2911 2856 2865 2903 2753 2717 Estimated mean FOM = 0.649 Pseudo-free CC = 67.59 % Best trace (cycle 1 with CC 40.74%) was saved as ./2ozg-2.0-parrot-noncs/2ozg-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 3.7 - Setup, data input and phasing 9.7 - FFTs and peak-searches 28.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 752.4 - Tripeptide search 8478.6 - Chain tracing 0.0 - NCS analysis 19.1 - B-value refinement for trace 0.5 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:05:53 Total time: 9293.06 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 155.64 Used memory is bytes: 8076480