null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:56:50 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: ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.ins Phases from ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.phi Native data from ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.hkl Listing output to ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.lst Phases output to ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.phs Poly-Ala trace output to ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 2 2 Allowed origin shift code: 10 56931 Reflections read from file ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.phi 56931 Reflections read from file ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.hkl 56931 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000090h^2 +0.000090k^2 -0.000083l^2 +0.000000kl +0.000000hl +0.000090hk 101 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 256 x 256 x 58 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.513 ** -f missing ?? ** = 0.281, Contrast = 0.124, Connect. = 0.582 for dens.mod. cycle 1 = 0.293, Contrast = 0.318, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.742, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.795, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.818, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.832, Connect. = 0.827 for dens.mod. cycle 7 = 0.300, Contrast = 0.841, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.848, Connect. = 0.832 for dens.mod. cycle 9 = 0.300, Contrast = 0.853, Connect. = 0.833 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2049 peaks > 0.5 sigma used to seed fragment search Space for about 461 unique residues taking solvent into account 442 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 34.569 2.248 0.675 0.920 1.000 0.846 CB 1.793 B: 18 39.924 2.375 0.831 0.879 0.941 0.941 CB 1.716 C: 16 35.861 2.319 0.707 0.897 0.933 0.733 CB 1.794 14 residues pruned to eliminate duplicates D: 12 32.737 2.407 0.959 0.751 0.909 0.818 CB 1.840 E: 18 49.243 2.356 1.032 0.894 1.000 0.765 CB 1.790 18 residues pruned to eliminate duplicates F: 39 39.915 2.333 0.833 0.554 0.895 0.605 CB 1.606 12 residues pruned to eliminate duplicates G: 17 42.186 2.442 1.136 0.896 0.938 0.688 CB 1.545 17 residues pruned to eliminate duplicates H: 17 45.156 2.444 0.889 0.928 1.000 0.938 CB 1.713 17 residues pruned to eliminate duplicates I: 24 62.191 2.477 0.891 0.917 1.000 0.913 CB 1.953 J: 57 82.172 2.438 1.194 0.700 0.982 0.643 CB 1.741 24 residues pruned to eliminate duplicates K: 13 42.454 2.419 0.892 0.908 1.000 0.917 CA 1.901 16 residues pruned to eliminate duplicates L: 17 34.736 2.472 0.632 0.866 0.938 0.875 CB 1.681 17 residues pruned to eliminate duplicates M: 18 53.622 2.395 1.178 0.910 1.000 0.824 CB 1.768 18 residues pruned to eliminate duplicates N: 17 43.669 2.426 0.867 0.930 1.000 0.938 CB 1.686 17 residues pruned to eliminate duplicates O: 27 54.333 2.377 0.786 0.852 1.000 0.923 CA 1.857 27 residues pruned to eliminate duplicates P: 36 49.572 2.450 0.952 0.601 0.943 0.629 CB 1.687 20 residues pruned to eliminate duplicates Q: 63 78.616 2.391 1.167 0.668 0.968 0.758 CB 1.704 64 residues pruned to eliminate duplicates R: 11 24.999 1.997 1.209 0.695 0.900 0.600 C 1.667 11 residues pruned to eliminate duplicates S: 19 28.343 2.321 1.084 0.581 0.833 0.667 CB 1.534 19 residues pruned to eliminate duplicates T: 13 33.780 2.353 1.324 0.574 1.000 0.833 CB 1.660 6 residues pruned to eliminate duplicates U: 28 50.298 2.305 0.934 0.821 0.963 0.815 CA 1.708 28 residues pruned to eliminate duplicates V: 14 25.387 2.215 1.029 0.573 0.923 0.769 CB 1.582 14 residues pruned to eliminate duplicates W: 13 36.129 2.394 0.671 0.913 1.000 0.833 CB 1.845 13 residues pruned to eliminate duplicates X: 18 40.958 2.424 0.741 0.859 0.941 0.824 CB 1.840 18 residues pruned to eliminate duplicates Y: 101 59.088 2.364 0.950 0.512 0.870 0.680 CB 1.456 101 residues pruned to eliminate duplicates Z: 14 43.241 2.273 1.109 0.896 1.000 0.846 CA 1.792 13 residues pruned to eliminate duplicates Z: 25 58.997 2.364 0.862 0.901 1.000 0.792 CB 1.953 25 residues pruned to eliminate duplicates Z: 27 55.423 2.387 0.819 0.861 1.000 0.846 CB 1.838 27 residues pruned to eliminate duplicates Z: 11 24.044 2.184 0.897 0.851 1.000 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 16 36.456 2.195 0.871 0.898 0.933 0.800 CA 1.756 14 residues pruned to eliminate duplicates Z: 25 58.013 2.331 0.966 0.888 1.000 0.917 CA 1.862 25 residues pruned to eliminate duplicates Z: 6 8.951 1.742 0.336 0.660 1.000 0.800 C 1.483 Z: 18 36.450 2.375 0.834 0.883 0.941 0.941 CB 1.559 18 residues pruned to eliminate duplicates Z: 26 62.919 2.451 0.930 0.874 1.000 0.840 CB 1.936 26 residues pruned to eliminate duplicates Z: 9 19.989 2.336 0.721 0.899 1.000 1.000 CB 1.257 Z: 65 75.814 2.393 1.071 0.656 0.969 0.719 CB 1.707 65 residues pruned to eliminate duplicates Z: 12 20.540 2.085 0.778 0.763 1.000 0.636 CB 1.322 12 residues pruned to eliminate duplicates Z: 55 47.411 2.214 0.889 0.572 0.944 0.685 CB 1.524 39 residues pruned to eliminate duplicates Z: 16 42.983 2.248 1.021 0.922 0.933 0.800 CB 1.840 16 residues pruned to eliminate duplicates Z: 25 68.284 2.404 1.087 0.925 1.000 1.000 CB 1.949 25 residues pruned to eliminate duplicates Z: 24 65.294 2.474 0.926 0.918 1.000 0.913 CA 2.015 24 residues pruned to eliminate duplicates Z: 13 26.627 2.227 0.599 0.730 1.000 0.833 CB 1.755 13 residues pruned to eliminate duplicates Z: 26 54.986 2.363 0.844 0.834 1.000 0.880 CB 1.891 26 residues pruned to eliminate duplicates Z: 65 71.299 2.371 1.073 0.647 0.938 0.719 CB 1.686 65 residues pruned to eliminate duplicates Z: 16 36.328 2.497 0.489 0.926 1.000 0.867 CB 1.770 16 residues pruned to eliminate duplicates Z: 26 56.387 2.400 0.788 0.877 1.000 0.960 CB 1.908 26 residues pruned to eliminate duplicates Z: 24 56.971 2.452 0.737 0.923 1.000 0.870 CB 1.960 24 residues pruned to eliminate duplicates Z: 29 52.620 2.390 0.914 0.813 0.929 0.786 CB 1.782 29 residues pruned to eliminate duplicates Z: 44 65.471 2.420 0.887 0.682 0.977 0.744 CB 1.893 44 residues pruned to eliminate duplicates Z: 26 59.227 2.429 0.982 0.860 0.960 0.840 CB 1.885 26 residues pruned to eliminate duplicates Z: 58 70.185 2.372 1.040 0.696 0.947 0.754 CB 1.696 58 residues pruned to eliminate duplicates Z: 26 57.282 2.408 0.816 0.866 1.000 0.880 CB 1.919 26 residues pruned to eliminate duplicates Z: 11 16.212 2.118 0.309 0.862 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 10 23.267 2.051 0.797 0.876 1.000 1.000 CA 1.530 10 residues pruned to eliminate duplicates Z: 9 20.352 2.093 0.719 0.916 1.000 0.875 CB 1.412 9 residues pruned to eliminate duplicates Z: 17 51.120 2.450 1.177 0.931 1.000 0.875 CB 1.674 17 residues pruned to eliminate duplicates Z: 16 30.632 2.169 0.800 0.855 0.867 0.867 CA 1.725 16 residues pruned to eliminate duplicates Z: 36 43.665 2.483 0.754 0.608 0.943 0.743 CB 1.623 36 residues pruned to eliminate duplicates Z: 32 47.164 2.332 1.165 0.650 0.935 0.710 CB 1.559 22 residues pruned to eliminate duplicates Z: 25 34.744 2.287 0.872 0.612 0.917 0.792 CB 1.625 25 residues pruned to eliminate duplicates Z: 7 6.732 1.771 0.883 0.496 0.667 0.500 CB 1.242 Z: 18 44.357 2.367 0.972 0.890 0.941 0.765 CB 1.761 18 residues pruned to eliminate duplicates Z: 7 17.721 2.107 0.750 0.829 0.833 0.667 CA 1.772 Z: 18 33.904 2.026 0.858 0.880 1.000 0.765 CB 1.582 18 residues pruned to eliminate duplicates Z: 63 47.909 2.372 1.007 0.521 0.823 0.581 CB 1.522 60 residues pruned to eliminate duplicates Z: 35 57.190 2.528 0.999 0.626 0.971 0.676 CB 1.776 40 residues pruned to eliminate duplicates Z: 11 14.030 1.982 0.648 0.730 0.800 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 64 79.179 2.395 1.066 0.694 0.968 0.746 CB 1.743 64 residues pruned to eliminate duplicates Z: 25 35.140 2.369 0.907 0.624 0.917 0.708 CB 1.541 25 residues pruned to eliminate duplicates Z: 8 10.014 1.828 0.215 0.745 1.000 0.571 CB 1.368 7 residues pruned to eliminate duplicates Z: 34 45.416 2.346 1.022 0.617 0.939 0.667 CB 1.588 17 residues pruned to eliminate duplicates Z: 13 28.367 2.360 1.257 0.607 0.917 0.667 CB 1.515 13 residues pruned to eliminate duplicates Z: 80 51.411 2.381 0.977 0.470 0.823 0.506 CB 1.540 32 residues pruned to eliminate duplicates Z: 22 17.698 2.212 0.965 0.365 0.810 0.476 CB 1.269 22 residues pruned to eliminate duplicates Z: 9 23.320 2.114 0.751 0.860 1.000 0.875 CA 1.638 9 residues pruned to eliminate duplicates Z: 14 46.875 2.425 1.108 0.861 1.000 0.923 CB 1.869 14 residues pruned to eliminate duplicates Z: 13 37.837 2.300 1.348 0.609 1.000 0.750 CB 1.823 13 residues pruned to eliminate duplicates Z: 9 17.459 2.305 0.487 0.911 1.000 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 6 3.447 1.689 0.253 0.360 0.800 0.600 CB 1.060 7 residues pruned to eliminate duplicates Z: 25 59.374 2.386 0.909 0.906 0.958 0.917 CA 1.975 25 residues pruned to eliminate duplicates Z: 32 44.950 2.344 1.123 0.625 0.871 0.677 CB 1.656 32 residues pruned to eliminate duplicates Z: 17 11.392 1.800 0.580 0.396 0.938 0.625 CB 1.192 Z: 31 46.111 2.362 1.080 0.635 0.933 0.667 CB 1.618 31 residues pruned to eliminate duplicates Z: 31 51.148 2.364 1.239 0.659 0.967 0.700 CB 1.575 31 residues pruned to eliminate duplicates Z: 17 52.304 2.431 1.141 0.924 1.000 0.750 CB 1.765 17 residues pruned to eliminate duplicates Z: 8 15.135 2.072 0.783 0.648 1.000 0.571 CB 1.349 8 residues pruned to eliminate duplicates Z: 35 42.964 2.346 0.962 0.596 0.912 0.706 CB 1.602 35 residues pruned to eliminate duplicates Z: 63 83.305 2.420 1.096 0.687 1.000 0.774 CB 1.757 63 residues pruned to eliminate duplicates Z: 26 23.260 2.050 0.696 0.487 1.000 0.600 CB 1.355 27 residues pruned to eliminate duplicates Z: 25 60.798 2.395 0.867 0.908 1.000 0.917 CB 1.972 25 residues pruned to eliminate duplicates Z: 25 38.961 2.369 0.933 0.659 0.917 0.625 CB 1.635 25 residues pruned to eliminate duplicates Z: 73 71.360 2.377 0.951 0.626 0.958 0.653 CB 1.681 58 residues pruned to eliminate duplicates Z: 10 13.805 1.960 0.638 0.915 1.000 0.889 CB 1.013 10 residues pruned to eliminate duplicates Z: 16 27.574 2.008 0.899 0.810 1.000 0.667 CB 1.426 16 residues pruned to eliminate duplicates Z: 52 47.449 2.336 0.925 0.551 0.902 0.647 CB 1.559 50 residues pruned to eliminate duplicates Z: 8 11.202 2.049 0.166 0.834 0.857 0.571 CB 1.550 8 residues pruned to eliminate duplicates Z: 62 82.460 2.436 1.129 0.675 0.967 0.738 CB 1.791 62 residues pruned to eliminate duplicates Z: 77 75.580 2.365 1.080 0.616 0.974 0.605 CB 1.622 77 residues pruned to eliminate duplicates Z: 28 22.391 2.057 0.670 0.436 0.963 0.667 CB 1.391 28 residues pruned to eliminate duplicates Z: 22 18.495 2.002 0.830 0.395 0.905 0.571 CB 1.360 22 residues pruned to eliminate duplicates Z: 28 34.673 2.269 0.793 0.579 0.963 0.667 CB 1.578 28 residues pruned to eliminate duplicates Z: 17 51.222 2.485 1.140 0.925 1.000 0.875 CB 1.690 17 residues pruned to eliminate duplicates Z: 24 31.811 2.300 0.689 0.633 0.957 0.652 CB 1.576 24 residues pruned to eliminate duplicates Z: 17 16.854 2.182 0.825 0.422 0.812 0.375 CB 1.413 17 residues pruned to eliminate duplicates Z: 11 23.858 2.017 1.071 0.818 0.900 0.600 CB 1.523 11 residues pruned to eliminate duplicates Z: 56 73.946 2.438 0.954 0.706 0.964 0.745 CB 1.802 56 residues pruned to eliminate duplicates Z: 33 45.966 2.383 1.148 0.619 0.875 0.594 CB 1.621 33 residues pruned to eliminate duplicates Z: 29 21.790 2.035 0.714 0.397 0.893 0.536 CB 1.473 29 residues pruned to eliminate duplicates Z: 10 23.341 2.110 0.658 0.905 1.000 0.889 CA 1.583 10 residues pruned to eliminate duplicates Z: 80 64.310 2.382 1.014 0.565 0.911 0.684 CB 1.553 117 residues pruned to eliminate duplicates Z: 12 22.305 2.023 0.932 0.562 1.000 0.545 CB 1.620 12 residues pruned to eliminate duplicates Z: 9 4.790 1.609 0.206 0.387 0.875 0.500 CB 1.125 9 residues pruned to eliminate duplicates Z: 8 8.655 1.811 0.818 0.539 0.714 0.714 CA 1.339 Z: 17 30.721 2.360 1.235 0.547 1.000 0.625 CB 1.391 17 residues pruned to eliminate duplicates Z: 16 38.972 2.450 0.840 0.918 0.933 0.933 CB 1.687 16 residues pruned to eliminate duplicates Z: 38 47.311 2.417 0.906 0.626 0.919 0.676 CB 1.632 38 residues pruned to eliminate duplicates Z: 27 62.263 2.393 0.998 0.874 1.000 0.808 CB 1.859 27 residues pruned to eliminate duplicates Z: 8 14.758 1.947 1.622 0.554 1.000 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 24 35.630 2.347 0.921 0.562 0.870 0.609 CB 1.784 24 residues pruned to eliminate duplicates Z: 8 18.201 2.189 0.386 0.887 1.000 1.000 CB 1.635 8 residues pruned to eliminate duplicates Z: 105 64.726 2.331 1.104 0.504 0.894 0.615 CB 1.442 105 residues pruned to eliminate duplicates Z: 15 35.410 2.273 0.734 0.937 1.000 0.929 CA 1.671 15 residues pruned to eliminate duplicates Z: 24 46.795 2.386 0.583 0.906 1.000 1.000 CB 1.838 24 residues pruned to eliminate duplicates Z: 10 19.752 2.190 0.762 0.812 0.889 0.889 CB 1.463 10 residues pruned to eliminate duplicates Z: 7 13.813 1.791 0.617 0.786 1.000 0.667 CA 1.513 7 residues pruned to eliminate duplicates Z: 15 50.368 2.372 1.077 0.934 1.000 0.714 CA 1.905 15 residues pruned to eliminate duplicates Z: 9 3.339 1.815 0.165 0.358 0.750 0.250 CB 0.868 9 residues pruned to eliminate duplicates Z: 9 18.574 2.047 0.611 0.878 1.000 0.875 CA 1.445 9 residues pruned to eliminate duplicates Z: 8 6.701 1.831 -0.019 0.766 0.857 0.714 CA 1.300 Z: 10 11.344 2.228 0.627 0.409 0.889 0.556 CB 1.291 10 residues pruned to eliminate duplicates Z: 8 20.350 2.048 0.914 0.904 1.000 1.000 CB 1.398 8 residues pruned to eliminate duplicates Z: 44 24.943 2.316 0.926 0.357 0.791 0.535 CB 1.258 52 residues pruned to eliminate duplicates Z: 10 28.326 2.091 1.054 0.904 1.000 0.889 CB 1.565 10 residues pruned to eliminate duplicates Z: 10 28.145 2.130 0.809 0.900 1.000 0.889 CA 1.740 10 residues pruned to eliminate duplicates Z: 10 16.960 2.012 0.551 0.794 0.889 0.889 C 1.575 10 residues pruned to eliminate duplicates Z: 8 8.650 1.819 0.122 0.719 1.000 0.857 CA 1.314 8 residues pruned to eliminate duplicates Z: 16 41.251 2.092 1.303 0.923 0.933 0.667 CA 1.665 16 residues pruned to eliminate duplicates Z: 28 23.320 2.063 0.738 0.430 0.926 0.519 CB 1.454 28 residues pruned to eliminate duplicates Z: 17 41.627 2.354 0.786 0.935 1.000 1.000 CB 1.725 17 residues pruned to eliminate duplicates Z: 35 51.047 2.497 0.979 0.608 0.941 0.676 CB 1.699 35 residues pruned to eliminate duplicates Z: 12 12.240 2.186 0.926 0.352 0.818 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 22 22.549 2.252 0.924 0.431 0.810 0.571 CB 1.507 Z: 16 54.970 2.482 1.409 0.946 1.000 0.600 CB 1.642 16 residues pruned to eliminate duplicates Z: 16 22.702 2.280 1.140 0.397 0.933 0.600 CB 1.434 16 residues pruned to eliminate duplicates Z: 8 9.165 1.943 0.574 0.462 0.857 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 6 15.722 2.043 0.525 0.862 1.000 0.800 CA 1.657 6 residues pruned to eliminate duplicates Z: 24 20.336 2.052 0.629 0.466 0.957 0.435 CB 1.373 24 residues pruned to eliminate duplicates Z: 27 32.218 2.235 0.876 0.633 0.846 0.731 CB 1.572 27 residues pruned to eliminate duplicates Z: 8 9.728 1.860 0.824 0.574 0.714 0.714 CB 1.414 8 residues pruned to eliminate duplicates Z: 34 35.341 2.422 0.662 0.513 0.939 0.667 CB 1.605 34 residues pruned to eliminate duplicates Z: 25 54.966 2.349 0.775 0.926 1.000 0.958 CB 1.886 25 residues pruned to eliminate duplicates Z: 10 15.047 1.950 0.683 0.804 0.889 0.778 CB 1.319 10 residues pruned to eliminate duplicates Z: 21 17.687 2.238 1.009 0.423 0.750 0.450 CB 1.271 21 residues pruned to eliminate duplicates Z: 30 33.936 2.246 1.174 0.549 0.862 0.517 CB 1.427 30 residues pruned to eliminate duplicates Z: 16 11.387 2.033 0.726 0.417 0.867 0.400 CB 1.054 22 residues pruned to eliminate duplicates Z: 6 6.485 1.683 0.657 0.623 0.800 0.800 CB 1.158 6 residues pruned to eliminate duplicates Z: 6 6.864 1.800 0.260 0.809 0.800 0.400 CA 1.292 6 residues pruned to eliminate duplicates Z: 8 13.474 1.921 1.282 0.439 1.000 0.714 CB 1.237 7 residues pruned to eliminate duplicates Z: 7 8.123 2.077 0.654 0.499 0.833 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 11 16.077 1.971 0.753 0.753 0.800 0.800 CB 1.467 11 residues pruned to eliminate duplicates Z: 66 55.409 2.346 1.007 0.550 0.923 0.692 CB 1.506 66 residues pruned to eliminate duplicates Z: 8 7.826 2.012 0.356 0.733 0.571 0.571 CA 1.538 8 residues pruned to eliminate duplicates Z: 21 35.647 2.402 0.913 0.667 0.950 0.750 CB 1.565 21 residues pruned to eliminate duplicates Z: 24 11.626 1.917 0.666 0.278 0.783 0.609 CB 1.247 24 residues pruned to eliminate duplicates Z: 16 20.844 2.254 0.831 0.424 0.867 0.467 CB 1.628 16 residues pruned to eliminate duplicates Z: 84 68.150 2.277 1.031 0.581 0.952 0.578 CB 1.572 84 residues pruned to eliminate duplicates Z: 64 38.341 2.182 0.833 0.499 0.857 0.540 CB 1.411 64 residues pruned to eliminate duplicates Z: 52 46.531 2.293 0.850 0.597 0.902 0.745 CB 1.552 52 residues pruned to eliminate duplicates Z: 7 4.545 1.413 0.470 0.527 1.000 0.333 N 0.869 7 residues pruned to eliminate duplicates Z: 45 37.673 2.223 0.681 0.575 0.909 0.750 CB 1.555 45 residues pruned to eliminate duplicates Z: 28 57.715 2.411 0.848 0.856 1.000 0.852 CB 1.839 28 residues pruned to eliminate duplicates Z: 9 29.258 2.245 0.834 0.895 1.000 1.000 CB 1.800 9 residues pruned to eliminate duplicates Z: 119 88.398 2.406 0.967 0.590 0.941 0.661 CB 1.677 119 residues pruned to eliminate duplicates Z: 26 57.710 2.337 0.981 0.880 0.960 0.760 CB 1.882 26 residues pruned to eliminate duplicates Z: 24 44.338 2.434 1.272 0.557 0.913 0.696 CB 1.733 26 residues pruned to eliminate duplicates Z: 6 5.739 1.975 0.148 0.637 0.800 0.600 CA 1.245 Z: 9 7.747 1.854 0.251 0.765 0.750 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 10 10.147 2.048 0.504 0.356 0.889 0.556 CA 1.443 10 residues pruned to eliminate duplicates Z: 11 15.865 2.183 0.420 0.517 1.000 0.700 CB 1.592 11 residues pruned to eliminate duplicates Z: 34 43.921 2.302 0.985 0.621 0.939 0.636 CB 1.589 34 residues pruned to eliminate duplicates Z: 11 4.385 1.567 0.262 0.314 0.700 0.400 C 1.231 11 residues pruned to eliminate duplicates Z: 6 5.955 2.129 0.471 0.553 0.800 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 8 20.524 2.137 0.597 0.903 1.000 0.857 CB 1.619 8 residues pruned to eliminate duplicates Z: 26 60.721 2.369 1.108 0.871 0.960 0.840 CB 1.847 26 residues pruned to eliminate duplicates Z: 15 26.157 2.127 1.143 0.659 0.929 0.714 CB 1.425 15 residues pruned to eliminate duplicates Z: 13 21.208 2.172 0.700 0.623 0.917 0.750 CB 1.611 13 residues pruned to eliminate duplicates Z: 32 49.862 2.433 0.951 0.665 0.968 0.677 CB 1.674 32 residues pruned to eliminate duplicates Z: 68 55.101 2.460 1.013 0.471 0.896 0.672 CB 1.563 90 residues pruned to eliminate duplicates Z: 10 13.090 2.116 0.066 0.805 1.000 0.778 CB 1.483 10 residues pruned to eliminate duplicates Z: 64 75.220 2.392 1.122 0.661 0.984 0.698 CB 1.634 64 residues pruned to eliminate duplicates Z: 17 15.016 2.007 0.752 0.433 0.938 0.375 CB 1.221 17 residues pruned to eliminate duplicates Z: 7 20.480 2.268 0.716 0.865 1.000 0.833 CB 1.574 7 residues pruned to eliminate duplicates Z: 18 26.185 1.984 0.686 0.849 1.000 0.765 CB 1.407 18 residues pruned to eliminate duplicates Z: 16 14.495 2.120 1.033 0.418 0.800 0.533 CB 1.183 16 residues pruned to eliminate duplicates Z: 10 11.081 2.119 0.811 0.758 0.778 0.556 CB 0.984 10 residues pruned to eliminate duplicates Z: 6 3.939 1.957 0.411 0.348 0.600 0.400 CA 1.254 6 residues pruned to eliminate duplicates Z: 34 44.768 2.338 1.206 0.602 0.909 0.545 CB 1.508 34 residues pruned to eliminate duplicates Z: 6 6.803 1.968 0.277 0.672 0.800 0.600 CA 1.292 6 residues pruned to eliminate duplicates Z: 20 17.658 2.209 0.865 0.466 0.842 0.526 CB 1.209 32 residues pruned to eliminate duplicates Z: 19 35.887 2.206 0.726 0.910 1.000 0.778 CB 1.574 19 residues pruned to eliminate duplicates Z: 26 51.172 2.345 0.839 0.873 0.920 0.720 CB 1.878 26 residues pruned to eliminate duplicates Z: 52 26.527 2.326 0.667 0.364 0.784 0.529 CB 1.414 52 residues pruned to eliminate duplicates Z: 12 11.660 2.034 0.432 0.721 0.909 0.818 CB 1.088 12 residues pruned to eliminate duplicates Z: 21 21.137 2.141 0.887 0.450 0.900 0.650 CB 1.368 21 residues pruned to eliminate duplicates Z: 15 34.922 2.258 0.748 0.895 1.000 0.714 CB 1.696 15 residues pruned to eliminate duplicates Z: 65 50.318 2.387 0.985 0.473 0.906 0.562 CB 1.505 65 residues pruned to eliminate duplicates Z: 33 28.586 2.242 0.611 0.590 0.906 0.719 CB 1.416 33 residues pruned to eliminate duplicates Z: 6 4.017 1.385 0.399 0.761 0.800 0.600 CA 0.920 6 residues pruned to eliminate duplicates Z: 33 44.762 2.270 0.937 0.672 0.875 0.781 CB 1.756 33 residues pruned to eliminate duplicates Z: 32 45.888 2.414 1.054 0.652 0.935 0.677 CB 1.542 32 residues pruned to eliminate duplicates Z: 14 27.291 2.329 0.933 0.608 0.923 0.615 CB 1.644 14 residues pruned to eliminate duplicates Z: 12 6.659 1.822 0.356 0.393 0.909 0.364 CB 1.001 12 residues pruned to eliminate duplicates Z: 27 60.469 2.404 0.931 0.870 0.962 0.846 CA 1.940 27 residues pruned to eliminate duplicates Z: 6 6.747 2.093 -0.074 0.842 0.800 0.600 CB 1.449 Z: 11 14.630 2.166 0.637 0.415 1.000 0.700 CB 1.426 11 residues pruned to eliminate duplicates Z: 35 37.871 2.290 0.909 0.594 0.882 0.588 CB 1.539 35 residues pruned to eliminate duplicates Z: 8 10.165 1.910 0.955 0.490 0.857 0.429 CB 1.213 8 residues pruned to eliminate duplicates Z: 17 30.001 2.303 1.112 0.445 0.938 0.375 CB 1.740 17 residues pruned to eliminate duplicates Z: 8 17.238 2.162 0.318 0.876 1.000 0.714 CB 1.661 8 residues pruned to eliminate duplicates Z: 8 7.050 1.735 0.319 0.705 1.000 0.857 CB 0.966 Z: 77 69.732 2.407 0.976 0.560 0.974 0.645 CB 1.630 77 residues pruned to eliminate duplicates Z: 11 27.069 2.018 0.786 0.909 1.000 0.800 CA 1.686 11 residues pruned to eliminate duplicates Z: 53 28.866 2.156 0.780 0.476 0.788 0.596 CB 1.355 53 residues pruned to eliminate duplicates Z: 9 6.109 1.871 0.900 0.426 0.500 0.375 CB 1.311 3 residues pruned to eliminate duplicates Z: 25 14.438 2.045 0.539 0.344 0.833 0.500 CB 1.332 10 residues pruned to eliminate duplicates Z: 9 13.370 2.077 0.625 0.779 0.875 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 31 42.034 2.314 0.976 0.623 0.967 0.667 CB 1.546 31 residues pruned to eliminate duplicates Z: 12 10.992 1.960 0.557 0.393 0.818 0.636 CB 1.487 12 residues pruned to eliminate duplicates Z: 27 52.168 2.344 0.820 0.853 1.000 0.923 CA 1.772 27 residues pruned to eliminate duplicates Z: 71 71.806 2.367 1.042 0.626 0.929 0.729 CB 1.699 71 residues pruned to eliminate duplicates Z: 6 5.121 1.453 0.398 0.790 0.800 0.600 CB 1.093 6 residues pruned to eliminate duplicates Z: 58 68.981 2.360 0.973 0.691 0.947 0.772 CB 1.739 58 residues pruned to eliminate duplicates Z: 8 3.490 1.498 0.236 0.446 0.714 0.429 C 1.054 Z: 29 20.071 2.198 0.931 0.324 0.857 0.429 CB 1.266 29 residues pruned to eliminate duplicates Z: 31 33.080 2.221 0.944 0.602 0.933 0.667 CB 1.360 31 residues pruned to eliminate duplicates Z: 32 61.572 2.405 1.039 0.745 0.968 0.774 CB 1.872 32 residues pruned to eliminate duplicates Z: 85 78.591 2.350 1.136 0.607 0.940 0.643 CB 1.641 85 residues pruned to eliminate duplicates Z: 9 17.474 2.108 0.429 0.840 1.000 0.750 CA 1.531 9 residues pruned to eliminate duplicates 7 1.272 1.397 -0.054 0.274 0.667 0.500 CB 0.761 ? Z: 13 5.045 1.552 0.319 0.435 0.750 0.583 N 1.014 Z: 18 36.575 2.302 0.729 0.871 0.941 0.941 CB 1.727 18 residues pruned to eliminate duplicates Z: 6 2.276 1.702 -0.113 0.283 1.000 0.600 CB 0.862 Z: 30 48.626 2.387 1.009 0.664 0.931 0.655 CB 1.738 30 residues pruned to eliminate duplicates Z: 26 18.052 2.243 0.832 0.388 0.760 0.680 CB 1.301 51 residues pruned to eliminate duplicates Z: 25 64.975 2.350 1.043 0.921 1.000 0.958 CA 1.945 25 residues pruned to eliminate duplicates Z: 25 61.643 2.393 1.165 0.857 1.000 0.792 CB 1.789 25 residues pruned to eliminate duplicates Z: 16 36.296 2.320 1.079 0.806 0.933 0.933 CB 1.594 16 residues pruned to eliminate duplicates Z: 14 27.069 2.196 0.308 0.944 1.000 1.000 CA 1.810 14 residues pruned to eliminate duplicates Z: 19 12.858 2.171 1.002 0.473 0.667 0.444 CB 1.075 19 residues pruned to eliminate duplicates Z: 20 31.905 2.366 1.110 0.509 0.895 0.632 CB 1.624 20 residues pruned to eliminate duplicates Z: 13 15.770 1.997 1.080 0.384 0.917 0.583 CB 1.353 Z: 18 24.890 2.293 0.432 0.648 0.882 0.824 CA 1.815 26 residues pruned to eliminate duplicates Z: 15 21.742 2.271 1.146 0.490 0.929 0.643 CB 1.298 15 residues pruned to eliminate duplicates Z: 8 5.399 1.489 0.319 0.596 0.857 0.571 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 23.788 2.285 0.896 0.923 1.000 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 25 18.327 1.917 0.870 0.396 0.833 0.458 CB 1.399 25 residues pruned to eliminate duplicates Z: 13 7.138 1.778 0.384 0.382 0.917 0.417 CB 1.036 13 residues pruned to eliminate duplicates Z: 8 3.493 1.467 0.254 0.214 0.857 0.571 CA 1.173 Z: 32 28.857 2.202 0.869 0.395 0.935 0.452 CB 1.505 32 residues pruned to eliminate duplicates Z: 14 20.424 2.082 0.797 0.592 1.000 0.769 CB 1.385 14 residues pruned to eliminate duplicates Z: 9 2.730 1.757 0.013 0.346 0.875 0.375 CB 0.733 Z: 16 26.543 2.202 0.448 0.896 0.933 0.867 CB 1.651 Z: 25 60.067 2.438 1.006 0.875 0.958 0.708 CB 1.903 25 residues pruned to eliminate duplicates Z: 9 17.155 2.289 0.693 0.896 1.000 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 6 12.444 1.927 1.131 0.472 1.000 0.600 CB 1.394 6 residues pruned to eliminate duplicates Z: 33 29.475 2.305 0.787 0.512 0.844 0.562 CB 1.481 33 residues pruned to eliminate duplicates Z: 14 20.241 2.152 0.915 0.456 0.846 0.308 CB 1.683 14 residues pruned to eliminate duplicates Z: 80 57.209 2.304 0.888 0.523 0.937 0.646 CB 1.545 80 residues pruned to eliminate duplicates Z: 13 15.134 1.995 0.614 0.511 0.917 0.583 CB 1.464 13 residues pruned to eliminate duplicates Z: 31 17.846 2.212 0.589 0.398 0.767 0.567 CB 1.346 31 residues pruned to eliminate duplicates Z: 7 7.197 1.720 0.267 0.729 0.833 0.833 C 1.316 7 residues pruned to eliminate duplicates Z: 10 18.102 2.237 0.501 0.897 1.000 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 13 12.070 1.801 0.385 0.498 1.000 0.333 CB 1.399 13 residues pruned to eliminate duplicates Z: 19 31.104 2.282 0.514 0.878 0.944 0.833 CB 1.631 19 residues pruned to eliminate duplicates Z: 7 10.530 1.770 0.163 0.830 1.000 0.667 N 1.571 7 residues pruned to eliminate duplicates Z: 9 17.533 2.222 0.536 0.919 1.000 1.000 CB 1.280 9 residues pruned to eliminate duplicates Z: 23 10.602 1.934 0.496 0.404 0.773 0.455 CB 1.118 23 residues pruned to eliminate duplicates Z: 6 9.879 1.678 1.051 0.688 1.000 0.800 CA 1.081 6 residues pruned to eliminate duplicates Z: 42 37.465 2.284 0.940 0.571 0.854 0.585 CB 1.445 42 residues pruned to eliminate duplicates Z: 23 35.863 2.305 0.931 0.733 0.955 0.864 CB 1.459 23 residues pruned to eliminate duplicates Z: 10 19.588 2.159 0.597 0.875 1.000 0.778 CB 1.377 10 residues pruned to eliminate duplicates Z: 7 7.711 2.006 0.538 0.646 0.667 0.667 CB 1.335 7 residues pruned to eliminate duplicates Z: 10 22.487 2.064 0.788 0.888 1.000 1.000 CB 1.464 10 residues pruned to eliminate duplicates Z: 6 2.725 1.562 0.256 0.419 0.800 0.600 N 0.846 Z: 10 4.879 1.766 0.177 0.335 0.778 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 6 2.051 1.768 0.346 0.270 0.400 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 36 37.614 2.273 0.766 0.588 0.886 0.686 CB 1.644 36 residues pruned to eliminate duplicates Z: 18 47.529 2.353 0.963 0.914 1.000 0.941 CB 1.766 18 residues pruned to eliminate duplicates Z: 60 71.339 2.417 1.031 0.660 0.949 0.712 CB 1.718 60 residues pruned to eliminate duplicates Z: 10 18.632 2.165 0.520 0.876 1.000 0.778 CB 1.371 10 residues pruned to eliminate duplicates Z: 29 29.399 2.187 0.893 0.593 0.857 0.571 CB 1.433 31 residues pruned to eliminate duplicates Z: 6 5.006 1.924 -0.039 0.781 0.800 0.800 CB 1.182 6 residues pruned to eliminate duplicates Z: 21 28.330 2.097 0.851 0.653 0.900 0.650 CB 1.574 20 residues pruned to eliminate duplicates Z: 9 6.227 1.801 0.726 0.400 0.750 0.375 CB 1.050 9 residues pruned to eliminate duplicates Z: 108 94.006 2.399 1.119 0.614 0.963 0.701 CB 1.668 108 residues pruned to eliminate duplicates Z: 20 15.992 2.078 0.803 0.487 0.842 0.579 CB 1.178 20 residues pruned to eliminate duplicates Z: 7 8.439 1.737 0.743 0.619 0.833 0.500 C 1.221 7 residues pruned to eliminate duplicates Z: 7 13.116 2.243 0.187 0.883 1.000 0.833 CB 1.454 7 residues pruned to eliminate duplicates Z: 36 52.931 2.358 0.979 0.655 1.000 0.714 CB 1.660 36 residues pruned to eliminate duplicates Z: 15 25.099 2.258 1.009 0.475 0.929 0.357 CB 1.633 15 residues pruned to eliminate duplicates Z: 36 50.201 2.284 0.966 0.635 0.971 0.771 CB 1.713 36 residues pruned to eliminate duplicates Z: 64 77.461 2.301 1.222 0.684 0.968 0.651 CB 1.665 64 residues pruned to eliminate duplicates Z: 56 75.785 2.387 1.223 0.698 0.945 0.800 CB 1.700 56 residues pruned to eliminate duplicates Z: 9 4.309 1.629 0.670 0.258 0.750 0.375 CB 0.984 9 residues pruned to eliminate duplicates Z: 27 46.821 2.383 1.003 0.640 0.923 0.654 CA 1.828 27 residues pruned to eliminate duplicates Z: 17 31.831 2.047 1.091 0.865 0.938 0.625 CB 1.452 17 residues pruned to eliminate duplicates Z: 19 33.457 2.238 0.926 0.664 1.000 0.667 CB 1.572 19 residues pruned to eliminate duplicates Z: 18 52.155 2.302 1.333 0.914 1.000 0.824 CB 1.666 18 residues pruned to eliminate duplicates Z: 63 49.337 2.295 0.881 0.503 0.935 0.597 CB 1.547 63 residues pruned to eliminate duplicates Z: 60 69.715 2.349 1.184 0.608 0.983 0.644 CB 1.624 60 residues pruned to eliminate duplicates Z: 35 63.410 2.407 1.061 0.681 1.000 0.765 CB 1.856 35 residues pruned to eliminate duplicates Z: 41 23.112 2.300 0.613 0.405 0.775 0.625 CB 1.404 41 residues pruned to eliminate duplicates Z: 9 5.574 2.118 0.134 0.312 0.750 0.375 CB 1.346 9 residues pruned to eliminate duplicates Z: 36 59.086 2.460 1.102 0.659 0.943 0.771 CB 1.767 36 residues pruned to eliminate duplicates Z: 23 38.538 2.277 1.066 0.635 0.955 0.636 CB 1.612 23 residues pruned to eliminate duplicates Z: 10 5.958 1.473 1.138 0.439 0.778 0.556 CB 0.864 Z: 17 4.581 1.513 0.224 0.383 0.750 0.438 CB 0.934 6 residues pruned to eliminate duplicates Z: 32 43.096 2.271 0.929 0.620 0.968 0.806 CB 1.630 49 residues pruned to eliminate duplicates 281 residues left after pruning, divided into chains as follows: A: 32 B: 216 C: 7 D: 26 CC for partial structure against native data = 34.71 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.835, Connect. = 0.822 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 0.858, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 0.860, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 0.866, Connect. = 0.832 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.833 for dens.mod. cycle 8 = 0.300, Contrast = 0.868, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 0.868, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2145 peaks > 0.5 sigma used to seed fragment search Space for about 461 unique residues taking solvent into account 442 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 60.845 2.622 0.612 0.913 1.000 0.957 CB 2.124 B: 19 36.484 2.388 0.603 0.837 0.944 0.889 CB 1.779 C: 24 59.139 2.604 0.544 0.919 1.000 0.957 CA 2.160 24 residues pruned to eliminate duplicates D: 25 58.656 2.553 0.546 0.915 1.000 0.917 CB 2.144 25 residues pruned to eliminate duplicates E: 19 40.009 2.358 0.828 0.818 0.889 0.722 CB 1.867 19 residues pruned to eliminate duplicates F: 18 40.469 2.531 0.624 0.868 1.000 0.765 CB 1.745 20 residues pruned to eliminate duplicates G: 25 67.498 2.542 0.784 0.907 1.000 0.833 CA 2.158 24 residues pruned to eliminate duplicates H: 68 74.743 2.507 0.784 0.636 0.925 0.627 CB 1.941 25 residues pruned to eliminate duplicates I: 24 52.297 2.568 0.403 0.916 1.000 0.913 CA 2.138 24 residues pruned to eliminate duplicates J: 26 53.942 2.448 0.671 0.887 0.920 0.760 CA 2.067 26 residues pruned to eliminate duplicates K: 65 85.781 2.563 0.833 0.666 0.969 0.750 CA 2.021 68 residues pruned to eliminate duplicates L: 58 75.588 2.521 0.886 0.690 0.930 0.737 CB 1.904 58 residues pruned to eliminate duplicates M: 16 37.773 2.316 0.599 0.932 1.000 0.733 CB 1.838 N: 26 50.676 2.439 0.494 0.901 0.960 0.920 CA 2.068 26 residues pruned to eliminate duplicates O: 37 57.929 2.619 0.873 0.602 0.944 0.639 CB 1.892 17 residues pruned to eliminate duplicates P: 24 60.064 2.600 0.549 0.906 1.000 0.913 CB 2.212 24 residues pruned to eliminate duplicates Q: 66 48.860 2.456 0.807 0.468 0.846 0.569 CB 1.667 41 residues pruned to eliminate duplicates R: 18 47.860 2.518 0.757 0.856 1.000 0.824 CB 1.935 18 residues pruned to eliminate duplicates S: 29 61.801 2.556 0.710 0.809 0.964 0.821 CB 2.116 29 residues pruned to eliminate duplicates T: 18 47.737 2.557 0.875 0.862 1.000 0.706 CB 1.773 18 residues pruned to eliminate duplicates U: 66 89.952 2.542 0.891 0.686 0.985 0.754 CB 1.988 65 residues pruned to eliminate duplicates V: 25 55.302 2.529 0.494 0.899 1.000 0.875 CA 2.136 25 residues pruned to eliminate duplicates W: 14 50.869 2.607 0.925 0.921 1.000 0.923 CB 1.978 15 residues pruned to eliminate duplicates X: 14 25.628 2.228 0.509 0.818 0.923 0.846 CA 1.738 14 residues pruned to eliminate duplicates Y: 23 24.139 2.272 0.867 0.483 0.864 0.545 CB 1.429 Z: 19 38.412 2.437 0.620 0.865 0.944 0.778 CB 1.780 19 residues pruned to eliminate duplicates Z: 25 59.936 2.554 0.553 0.930 1.000 0.958 CB 2.156 25 residues pruned to eliminate duplicates Z: 25 59.483 2.572 0.566 0.910 1.000 0.958 CB 2.138 25 residues pruned to eliminate duplicates Z: 15 47.456 2.510 0.797 0.912 1.000 0.786 CB 1.992 15 residues pruned to eliminate duplicates Z: 53 45.015 2.289 0.800 0.539 0.942 0.712 CB 1.548 17 residues pruned to eliminate duplicates Z: 17 42.035 2.352 0.887 0.889 1.000 0.750 CB 1.703 17 residues pruned to eliminate duplicates Z: 26 57.243 2.481 0.767 0.852 0.920 0.880 CA 2.100 26 residues pruned to eliminate duplicates Z: 57 84.906 2.581 0.896 0.690 0.964 0.750 CB 2.020 57 residues pruned to eliminate duplicates Z: 11 25.417 2.111 0.733 0.824 1.000 0.800 CB 1.658 11 residues pruned to eliminate duplicates Z: 64 86.253 2.544 0.833 0.677 0.984 0.810 CB 2.011 65 residues pruned to eliminate duplicates Z: 25 78.286 2.564 1.011 0.923 1.000 0.833 CB 2.179 25 residues pruned to eliminate duplicates Z: 31 55.699 2.468 0.956 0.654 1.000 0.800 CB 1.826 Z: 16 42.593 2.381 0.665 0.919 1.000 0.867 CB 1.956 16 residues pruned to eliminate duplicates Z: 15 51.867 2.506 1.135 0.914 0.929 0.786 CA 1.973 15 residues pruned to eliminate duplicates Z: 10 29.230 2.176 0.892 0.898 1.000 1.000 C 1.693 10 residues pruned to eliminate duplicates Z: 39 49.591 2.573 0.760 0.576 0.868 0.605 CB 1.902 39 residues pruned to eliminate duplicates Z: 17 49.449 2.582 0.767 0.916 1.000 0.750 CB 1.913 17 residues pruned to eliminate duplicates Z: 10 22.621 2.220 0.352 0.910 1.000 0.889 CA 1.781 10 residues pruned to eliminate duplicates Z: 25 71.010 2.656 0.800 0.872 1.000 0.917 CA 2.210 25 residues pruned to eliminate duplicates Z: 79 80.088 2.490 0.776 0.613 0.949 0.744 CB 1.941 64 residues pruned to eliminate duplicates Z: 17 22.411 2.116 0.272 0.895 0.938 0.688 CB 1.592 17 residues pruned to eliminate duplicates Z: 9 22.551 2.327 0.334 0.884 1.000 0.875 CB 1.856 9 residues pruned to eliminate duplicates Z: 25 58.110 2.525 0.661 0.901 0.958 0.875 CA 2.105 25 residues pruned to eliminate duplicates Z: 161 96.474 2.485 0.763 0.552 0.913 0.650 CB 1.813 146 residues pruned to eliminate duplicates Z: 17 43.577 2.517 0.719 0.934 1.000 0.875 CB 1.756 17 residues pruned to eliminate duplicates Z: 46 48.013 2.496 0.778 0.512 0.889 0.622 CB 1.793 46 residues pruned to eliminate duplicates Z: 9 15.593 2.084 0.339 0.817 1.000 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 18 22.486 1.954 0.499 0.860 0.941 0.765 CA 1.455 18 residues pruned to eliminate duplicates Z: 46 34.709 2.417 0.811 0.423 0.844 0.533 CB 1.517 46 residues pruned to eliminate duplicates Z: 10 23.605 2.146 0.697 0.901 1.000 1.000 CA 1.543 10 residues pruned to eliminate duplicates Z: 10 17.780 2.209 0.234 0.877 1.000 0.889 CB 1.580 10 residues pruned to eliminate duplicates Z: 18 38.946 2.456 0.573 0.883 0.941 0.824 CB 1.879 18 residues pruned to eliminate duplicates Z: 16 35.844 2.261 0.812 0.908 0.933 0.667 CB 1.719 16 residues pruned to eliminate duplicates Z: 16 39.758 2.331 0.821 0.859 0.933 0.667 CB 1.907 16 residues pruned to eliminate duplicates Z: 9 10.099 1.760 0.297 0.700 0.875 0.625 C 1.490 9 residues pruned to eliminate duplicates Z: 25 80.111 2.636 1.035 0.883 1.000 0.708 CB 2.205 25 residues pruned to eliminate duplicates Z: 27 67.601 2.617 0.816 0.854 0.962 0.923 CB 2.142 27 residues pruned to eliminate duplicates Z: 55 89.662 2.604 0.941 0.705 0.963 0.815 CB 2.081 55 residues pruned to eliminate duplicates Z: 25 54.983 2.628 0.479 0.861 1.000 0.958 CA 2.123 25 residues pruned to eliminate duplicates Z: 33 46.488 2.327 0.913 0.641 0.938 0.688 CB 1.726 33 residues pruned to eliminate duplicates Z: 41 24.096 2.326 0.538 0.395 0.750 0.550 CB 1.587 41 residues pruned to eliminate duplicates Z: 34 45.759 2.429 0.867 0.630 0.909 0.636 CB 1.710 34 residues pruned to eliminate duplicates Z: 35 36.668 2.356 0.610 0.643 0.941 0.676 CB 1.542 35 residues pruned to eliminate duplicates Z: 7 7.884 1.887 0.602 0.788 0.667 0.667 CA 1.241 7 residues pruned to eliminate duplicates Z: 119 83.589 2.488 0.707 0.570 0.932 0.678 CB 1.816 86 residues pruned to eliminate duplicates Z: 15 27.094 2.092 0.618 0.842 1.000 0.857 CA 1.594 15 residues pruned to eliminate duplicates Z: 16 21.906 1.925 0.450 0.895 1.000 0.867 CB 1.452 16 residues pruned to eliminate duplicates Z: 19 32.358 2.332 0.559 0.836 0.889 0.889 CA 1.766 19 residues pruned to eliminate duplicates Z: 22 21.890 2.151 0.421 0.527 1.000 0.667 CB 1.521 22 residues pruned to eliminate duplicates Z: 16 19.494 2.004 0.178 0.928 1.000 0.933 CA 1.494 16 residues pruned to eliminate duplicates Z: 10 22.698 2.191 0.607 0.918 1.000 1.000 CB 1.516 10 residues pruned to eliminate duplicates Z: 43 26.015 2.315 0.595 0.401 0.810 0.524 CB 1.491 43 residues pruned to eliminate duplicates Z: 64 97.018 2.598 0.920 0.693 0.984 0.810 CB 2.088 64 residues pruned to eliminate duplicates Z: 20 37.683 2.410 0.632 0.839 0.947 0.842 CB 1.733 20 residues pruned to eliminate duplicates Z: 65 85.518 2.557 0.844 0.684 0.953 0.750 CB 2.009 65 residues pruned to eliminate duplicates Z: 26 59.022 2.468 0.723 0.910 0.960 0.880 CB 2.052 26 residues pruned to eliminate duplicates Z: 10 21.629 2.212 0.450 0.816 1.000 0.667 CA 1.707 10 residues pruned to eliminate duplicates Z: 16 46.143 2.547 0.756 0.933 1.000 0.867 CB 1.860 16 residues pruned to eliminate duplicates Z: 15 38.717 2.445 0.837 0.889 0.857 0.643 CB 1.935 15 residues pruned to eliminate duplicates Z: 44 37.819 2.262 0.574 0.584 0.953 0.744 CB 1.566 45 residues pruned to eliminate duplicates Z: 18 47.958 2.531 1.027 0.879 0.941 0.765 CB 1.748 18 residues pruned to eliminate duplicates Z: 64 96.168 2.565 0.970 0.686 0.984 0.730 CB 2.054 64 residues pruned to eliminate duplicates Z: 17 58.001 2.539 1.098 0.953 1.000 0.625 CB 1.873 17 residues pruned to eliminate duplicates Z: 9 12.287 1.788 0.452 0.876 0.875 0.750 CB 1.390 8 residues pruned to eliminate duplicates Z: 80 51.946 2.497 0.703 0.477 0.848 0.582 CB 1.659 80 residues pruned to eliminate duplicates Z: 10 23.583 2.211 0.485 0.906 1.000 0.889 CB 1.702 10 residues pruned to eliminate duplicates Z: 11 19.473 2.121 0.640 0.757 0.900 0.800 CB 1.565 11 residues pruned to eliminate duplicates Z: 22 44.564 2.575 1.093 0.565 0.857 0.714 CA 1.976 22 residues pruned to eliminate duplicates Z: 31 49.903 2.446 0.903 0.634 0.933 0.767 CB 1.850 31 residues pruned to eliminate duplicates Z: 14 44.016 2.392 0.979 0.854 1.000 0.615 CA 1.904 14 residues pruned to eliminate duplicates Z: 82 52.533 2.474 0.747 0.478 0.840 0.593 CB 1.645 82 residues pruned to eliminate duplicates Z: 53 41.118 2.310 0.655 0.552 0.885 0.731 CB 1.603 53 residues pruned to eliminate duplicates Z: 64 85.536 2.587 0.827 0.674 0.952 0.762 CA 2.039 64 residues pruned to eliminate duplicates Z: 97 53.415 2.476 0.588 0.481 0.833 0.625 CB 1.695 91 residues pruned to eliminate duplicates Z: 11 21.397 2.070 0.603 0.829 1.000 0.800 CB 1.535 10 residues pruned to eliminate duplicates Z: 8 15.208 1.854 0.459 0.838 1.000 0.857 CA 1.588 8 residues pruned to eliminate duplicates Z: 23 21.318 2.269 0.566 0.371 0.909 0.636 CB 1.615 23 residues pruned to eliminate duplicates Z: 36 52.440 2.569 0.741 0.616 0.971 0.714 CB 1.828 36 residues pruned to eliminate duplicates Z: 143 97.419 2.475 0.800 0.576 0.951 0.662 CB 1.793 143 residues pruned to eliminate duplicates Z: 6 6.516 1.375 1.339 0.612 1.000 0.600 CB 0.814 6 residues pruned to eliminate duplicates Z: 7 15.491 1.942 0.843 0.806 0.833 0.500 CA 1.623 7 residues pruned to eliminate duplicates Z: 11 15.721 1.972 0.322 0.855 0.900 0.700 CB 1.563 11 residues pruned to eliminate duplicates Z: 32 48.879 2.497 0.875 0.621 0.935 0.677 CB 1.788 32 residues pruned to eliminate duplicates Z: 25 62.662 2.505 0.796 0.902 0.958 0.958 CB 2.116 25 residues pruned to eliminate duplicates Z: 25 69.282 2.493 0.981 0.921 0.958 0.708 CB 2.102 25 residues pruned to eliminate duplicates Z: 13 43.232 2.552 0.862 0.892 0.917 0.583 CB 2.059 13 residues pruned to eliminate duplicates Z: 45 29.498 2.305 0.716 0.386 0.795 0.568 CB 1.594 45 residues pruned to eliminate duplicates Z: 58 85.030 2.548 0.875 0.698 0.965 0.807 CB 2.040 58 residues pruned to eliminate duplicates Z: 34 46.061 2.438 0.902 0.592 0.909 0.697 CB 1.742 34 residues pruned to eliminate duplicates Z: 21 20.519 2.475 0.664 0.425 0.800 0.550 CB 1.505 21 residues pruned to eliminate duplicates Z: 17 23.351 2.277 0.843 0.412 0.875 0.438 CA 1.744 17 residues pruned to eliminate duplicates Z: 76 94.208 2.535 0.910 0.646 0.973 0.680 CB 2.014 76 residues pruned to eliminate duplicates Z: 65 87.397 2.565 0.830 0.698 0.969 0.812 CB 2.005 65 residues pruned to eliminate duplicates Z: 7 12.609 2.090 0.071 0.821 1.000 0.500 CB 1.742 7 residues pruned to eliminate duplicates Z: 9 22.776 2.266 0.333 0.868 1.000 0.875 CA 1.948 9 residues pruned to eliminate duplicates Z: 31 53.142 2.597 0.699 0.671 0.967 0.767 CB 1.942 31 residues pruned to eliminate duplicates Z: 9 14.033 2.215 -0.045 0.898 1.000 1.000 CB 1.678 9 residues pruned to eliminate duplicates Z: 33 44.885 2.310 0.932 0.633 0.969 0.781 CB 1.620 15 residues pruned to eliminate duplicates Z: 95 56.903 2.444 0.714 0.465 0.904 0.638 CB 1.606 79 residues pruned to eliminate duplicates Z: 8 14.941 2.133 0.196 0.854 1.000 1.000 CB 1.635 8 residues pruned to eliminate duplicates Z: 8 18.129 2.032 0.488 0.904 1.000 1.000 CB 1.613 8 residues pruned to eliminate duplicates Z: 13 51.032 2.535 0.940 0.917 1.000 0.750 CA 2.115 13 residues pruned to eliminate duplicates Z: 8 21.037 2.384 0.323 0.910 1.000 1.000 CA 1.787 8 residues pruned to eliminate duplicates Z: 15 30.704 2.382 0.805 0.611 0.929 0.786 CA 1.850 15 residues pruned to eliminate duplicates Z: 21 22.639 2.188 0.615 0.637 0.850 0.700 CB 1.482 21 residues pruned to eliminate duplicates Z: 6 12.136 2.047 0.919 0.585 0.800 0.600 CA 1.592 Z: 18 54.464 2.438 1.043 0.879 1.000 0.647 CB 1.923 18 residues pruned to eliminate duplicates Z: 34 41.735 2.388 0.770 0.639 0.879 0.727 CB 1.717 34 residues pruned to eliminate duplicates Z: 17 52.295 2.532 1.027 0.947 1.000 0.812 CB 1.761 17 residues pruned to eliminate duplicates Z: 10 15.164 1.998 0.557 0.780 0.889 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 27 34.369 2.395 0.896 0.502 0.846 0.577 CB 1.750 27 residues pruned to eliminate duplicates Z: 6 13.639 1.822 1.036 0.722 1.000 0.800 CA 1.347 6 residues pruned to eliminate duplicates Z: 23 20.726 2.229 0.844 0.460 0.818 0.545 CB 1.368 23 residues pruned to eliminate duplicates Z: 121 91.147 2.507 0.755 0.584 0.925 0.683 CB 1.887 121 residues pruned to eliminate duplicates Z: 52 59.467 2.594 0.905 0.556 0.902 0.686 CB 1.769 52 residues pruned to eliminate duplicates Z: 27 67.026 2.453 0.989 0.854 1.000 0.731 CB 1.989 27 residues pruned to eliminate duplicates Z: 27 23.281 2.096 0.732 0.448 0.923 0.538 CB 1.438 27 residues pruned to eliminate duplicates Z: 16 23.322 2.143 0.359 0.897 1.000 0.933 CB 1.480 16 residues pruned to eliminate duplicates Z: 17 27.990 2.054 0.883 0.914 0.938 0.750 CB 1.365 17 residues pruned to eliminate duplicates Z: 8 16.749 1.868 0.748 0.838 1.000 0.857 CA 1.450 8 residues pruned to eliminate duplicates Z: 11 21.080 2.158 0.462 0.894 1.000 0.900 CB 1.516 11 residues pruned to eliminate duplicates Z: 6 16.288 2.221 0.671 0.872 1.000 1.000 CB 1.430 6 residues pruned to eliminate duplicates Z: 7 11.318 2.062 0.472 0.610 1.000 0.333 CB 1.371 7 residues pruned to eliminate duplicates Z: 7 8.745 1.719 0.782 0.665 0.833 0.667 CB 1.200 Z: 9 19.575 2.053 0.559 0.891 1.000 0.750 CB 1.555 9 residues pruned to eliminate duplicates Z: 15 20.696 2.367 0.694 0.492 0.857 0.643 CB 1.622 15 residues pruned to eliminate duplicates Z: 31 53.886 2.487 1.068 0.627 0.933 0.667 CB 1.818 32 residues pruned to eliminate duplicates Z: 7 11.541 2.168 0.016 0.841 1.000 0.500 CB 1.595 7 residues pruned to eliminate duplicates Z: 60 51.482 2.536 0.823 0.512 0.864 0.610 CB 1.657 60 residues pruned to eliminate duplicates Z: 84 84.104 2.450 0.898 0.625 0.952 0.723 CB 1.854 84 residues pruned to eliminate duplicates Z: 9 21.382 2.089 0.685 0.901 1.000 0.875 CB 1.532 9 residues pruned to eliminate duplicates Z: 34 41.528 2.397 0.738 0.623 0.909 0.636 CB 1.700 34 residues pruned to eliminate duplicates Z: 6 5.155 1.625 0.129 0.838 0.800 0.600 N 1.174 6 residues pruned to eliminate duplicates Z: 42 25.379 2.405 0.462 0.394 0.829 0.537 CB 1.521 42 residues pruned to eliminate duplicates Z: 63 79.776 2.528 0.894 0.635 0.935 0.774 CB 1.992 63 residues pruned to eliminate duplicates Z: 100 46.642 2.322 0.668 0.451 0.838 0.545 CB 1.519 100 residues pruned to eliminate duplicates Z: 9 17.049 2.302 0.197 0.924 1.000 1.000 CB 1.537 9 residues pruned to eliminate duplicates Z: 10 22.244 2.171 0.535 0.908 1.000 0.778 CA 1.580 10 residues pruned to eliminate duplicates Z: 10 21.475 2.006 0.898 0.703 1.000 0.778 CB 1.562 10 residues pruned to eliminate duplicates Z: 31 53.604 2.468 0.858 0.681 0.967 0.667 CB 1.870 30 residues pruned to eliminate duplicates Z: 18 21.073 2.017 0.385 0.832 0.941 0.765 CB 1.460 18 residues pruned to eliminate duplicates Z: 15 13.569 1.989 0.395 0.583 0.857 0.714 CB 1.408 15 residues pruned to eliminate duplicates Z: 41 45.467 2.483 0.770 0.565 0.900 0.700 CB 1.707 41 residues pruned to eliminate duplicates Z: 25 52.603 2.493 0.478 0.911 1.000 0.917 CB 2.065 25 residues pruned to eliminate duplicates Z: 9 20.865 2.073 0.741 0.893 1.000 0.875 CB 1.468 9 residues pruned to eliminate duplicates Z: 8 3.425 1.708 0.226 0.195 0.714 0.571 CA 1.245 8 residues pruned to eliminate duplicates Z: 27 59.414 2.468 0.712 0.890 0.962 0.769 CB 2.064 27 residues pruned to eliminate duplicates Z: 25 43.268 2.450 0.330 0.900 0.958 0.958 CA 2.019 25 residues pruned to eliminate duplicates Z: 89 56.313 2.485 0.767 0.482 0.830 0.614 CB 1.678 89 residues pruned to eliminate duplicates Z: 18 42.554 2.374 0.861 0.882 0.941 0.765 CB 1.796 18 residues pruned to eliminate duplicates Z: 36 40.300 2.367 0.714 0.607 0.914 0.629 CB 1.660 36 residues pruned to eliminate duplicates Z: 63 86.785 2.580 0.782 0.718 0.968 0.790 CB 2.034 63 residues pruned to eliminate duplicates Z: 6 18.165 2.132 0.596 0.881 1.000 1.000 CA 1.729 6 residues pruned to eliminate duplicates Z: 8 13.721 1.741 0.765 0.812 1.000 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 3.821 1.786 0.045 0.448 0.667 0.500 CB 1.323 7 residues pruned to eliminate duplicates Z: 26 25.110 2.155 0.590 0.470 0.960 0.680 CB 1.573 26 residues pruned to eliminate duplicates Z: 84 80.350 2.460 0.911 0.601 0.928 0.651 CB 1.837 84 residues pruned to eliminate duplicates Z: 76 74.055 2.463 0.853 0.599 0.907 0.627 CB 1.879 76 residues pruned to eliminate duplicates Z: 71 74.820 2.476 0.812 0.625 0.914 0.743 CB 1.938 71 residues pruned to eliminate duplicates Z: 8 5.494 1.777 0.621 0.491 0.714 0.571 CB 1.018 7 residues pruned to eliminate duplicates Z: 25 44.907 2.442 1.071 0.669 0.917 0.625 CB 1.691 25 residues pruned to eliminate duplicates Z: 28 35.292 2.384 0.804 0.653 0.889 0.593 CB 1.540 28 residues pruned to eliminate duplicates Z: 32 47.598 2.380 0.879 0.639 1.000 0.677 CB 1.678 33 residues pruned to eliminate duplicates Z: 30 42.676 2.331 1.064 0.605 0.931 0.517 CB 1.601 30 residues pruned to eliminate duplicates Z: 8 7.698 2.009 0.277 0.538 0.714 0.571 CB 1.530 7 residues pruned to eliminate duplicates Z: 10 12.433 2.002 0.550 0.466 1.000 0.333 CB 1.383 10 residues pruned to eliminate duplicates Z: 7 9.188 1.910 0.194 0.815 0.833 0.667 C 1.501 7 residues pruned to eliminate duplicates Z: 27 20.208 2.024 0.552 0.489 0.923 0.692 CB 1.382 27 residues pruned to eliminate duplicates Z: 20 14.312 2.038 0.555 0.378 0.842 0.421 CB 1.401 20 residues pruned to eliminate duplicates Z: 20 15.239 2.024 0.482 0.442 0.895 0.526 CB 1.383 20 residues pruned to eliminate duplicates Z: 54 39.039 2.273 0.653 0.555 0.868 0.660 CB 1.559 54 residues pruned to eliminate duplicates Z: 25 77.578 2.556 0.998 0.924 1.000 0.958 CB 2.178 25 residues pruned to eliminate duplicates Z: 22 17.398 2.210 0.695 0.433 0.810 0.476 CB 1.341 22 residues pruned to eliminate duplicates Z: 80 44.878 2.403 0.640 0.430 0.835 0.506 CB 1.649 80 residues pruned to eliminate duplicates Z: 6 8.512 1.933 0.510 0.493 1.000 0.800 CA 1.313 5 residues pruned to eliminate duplicates Z: 7 15.055 1.875 0.697 0.755 1.000 0.667 CA 1.539 7 residues pruned to eliminate duplicates Z: 76 79.923 2.487 0.836 0.619 0.947 0.747 CB 1.908 76 residues pruned to eliminate duplicates Z: 9 9.387 1.557 0.319 0.844 1.000 0.750 CB 1.201 9 residues pruned to eliminate duplicates Z: 7 6.533 1.749 0.563 0.543 0.833 0.500 CA 1.123 Z: 13 12.879 1.854 0.614 0.594 1.000 0.500 CB 1.136 13 residues pruned to eliminate duplicates Z: 8 10.576 1.679 0.516 0.756 1.000 0.857 CA 1.250 9 residues pruned to eliminate duplicates Z: 6 13.222 2.095 0.811 0.536 1.000 0.600 CA 1.504 6 residues pruned to eliminate duplicates Z: 36 68.511 2.473 1.120 0.724 0.914 0.571 CA 1.973 36 residues pruned to eliminate duplicates Z: 72 54.312 2.477 0.926 0.480 0.887 0.577 CB 1.553 72 residues pruned to eliminate duplicates Z: 79 97.366 2.579 0.923 0.664 0.949 0.756 CB 2.014 79 residues pruned to eliminate duplicates Z: 65 41.316 2.387 0.728 0.434 0.844 0.531 CB 1.590 65 residues pruned to eliminate duplicates Z: 8 13.478 1.951 0.455 0.851 0.857 0.857 CB 1.550 8 residues pruned to eliminate duplicates Z: 13 20.147 2.173 0.643 0.625 0.833 0.667 CB 1.737 13 residues pruned to eliminate duplicates Z: 39 48.819 2.557 0.743 0.577 0.895 0.658 CB 1.844 39 residues pruned to eliminate duplicates Z: 12 23.166 2.240 0.953 0.582 0.909 0.818 CB 1.623 12 residues pruned to eliminate duplicates Z: 8 10.173 1.990 -0.061 0.888 1.000 0.714 CB 1.483 8 residues pruned to eliminate duplicates Z: 39 71.361 2.578 0.911 0.700 0.974 0.789 CA 2.011 39 residues pruned to eliminate duplicates Z: 23 19.675 2.208 0.543 0.428 0.909 0.727 CB 1.460 23 residues pruned to eliminate duplicates Z: 22 44.662 2.530 1.014 0.569 0.905 0.524 CB 1.977 22 residues pruned to eliminate duplicates Z: 33 41.858 2.397 0.873 0.615 0.906 0.656 CB 1.631 33 residues pruned to eliminate duplicates Z: 14 17.136 2.214 1.076 0.449 0.923 0.615 CB 1.179 14 residues pruned to eliminate duplicates Z: 100 92.814 2.503 0.863 0.573 0.970 0.697 CB 1.923 37 residues pruned to eliminate duplicates Z: 78 54.829 2.530 0.681 0.474 0.857 0.584 CB 1.759 78 residues pruned to eliminate duplicates Z: 43 49.617 2.450 0.800 0.572 0.929 0.643 CB 1.745 43 residues pruned to eliminate duplicates Z: 12 13.677 2.142 0.316 0.514 1.000 0.727 CB 1.442 12 residues pruned to eliminate duplicates Z: 82 47.519 2.461 0.609 0.464 0.840 0.568 CB 1.648 82 residues pruned to eliminate duplicates Z: 10 14.976 1.911 0.642 0.869 0.889 0.778 CB 1.308 10 residues pruned to eliminate duplicates Z: 6 3.519 1.685 0.536 0.351 0.600 0.600 O 1.191 6 residues pruned to eliminate duplicates Z: 8 9.075 1.617 0.904 0.694 0.857 0.714 CA 1.089 9 residues pruned to eliminate duplicates Z: 10 6.500 1.979 0.375 0.416 0.778 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 32 42.572 2.403 0.792 0.623 0.903 0.645 CB 1.751 32 residues pruned to eliminate duplicates Z: 16 50.577 2.440 1.127 0.910 1.000 0.533 CB 1.785 16 residues pruned to eliminate duplicates Z: 75 89.534 2.519 0.963 0.623 0.959 0.622 CB 1.953 75 residues pruned to eliminate duplicates Z: 10 7.269 1.775 0.500 0.458 0.889 0.444 CB 1.069 10 residues pruned to eliminate duplicates Z: 14 27.331 2.347 1.134 0.635 0.846 0.769 CB 1.576 14 residues pruned to eliminate duplicates Z: 8 19.641 2.106 0.614 0.886 1.000 0.857 CB 1.575 8 residues pruned to eliminate duplicates 8 1.898 1.573 -0.111 0.468 0.714 0.571 N 0.741 ? Z: 15 25.050 2.246 0.741 0.537 0.929 0.714 CA 1.778 15 residues pruned to eliminate duplicates Z: 43 22.811 2.277 0.582 0.378 0.786 0.452 CB 1.417 43 residues pruned to eliminate duplicates Z: 25 66.008 2.468 0.965 0.899 0.958 0.750 CB 2.073 25 residues pruned to eliminate duplicates Z: 11 5.441 1.847 0.144 0.415 0.900 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 7 6.361 1.569 0.379 0.644 1.000 0.667 CB 1.048 7 residues pruned to eliminate duplicates Z: 28 28.917 2.192 0.806 0.531 0.889 0.593 CB 1.534 28 residues pruned to eliminate duplicates Z: 9 14.361 2.057 0.264 0.628 1.000 0.750 CA 1.731 9 residues pruned to eliminate duplicates Z: 79 61.132 2.351 0.715 0.547 0.936 0.590 CB 1.752 79 residues pruned to eliminate duplicates Z: 9 32.619 2.313 0.979 0.913 1.000 1.000 CB 1.783 9 residues pruned to eliminate duplicates Z: 38 33.264 2.314 0.831 0.469 0.865 0.703 CB 1.540 38 residues pruned to eliminate duplicates Z: 69 71.955 2.471 0.837 0.642 0.897 0.721 CB 1.876 69 residues pruned to eliminate duplicates Z: 50 56.195 2.544 0.808 0.585 0.939 0.714 CB 1.714 50 residues pruned to eliminate duplicates Z: 14 54.014 2.522 1.191 0.926 1.000 0.538 CB 1.902 14 residues pruned to eliminate duplicates Z: 18 37.946 2.326 0.955 0.866 0.941 0.706 CB 1.574 18 residues pruned to eliminate duplicates Z: 32 49.253 2.438 1.050 0.647 0.903 0.710 CB 1.708 33 residues pruned to eliminate duplicates Z: 30 48.128 2.486 0.703 0.693 0.931 0.655 CB 1.900 30 residues pruned to eliminate duplicates Z: 20 37.559 2.350 0.435 0.864 1.000 0.842 CB 1.874 20 residues pruned to eliminate duplicates Z: 9 20.119 2.052 0.635 0.908 1.000 0.875 CB 1.506 9 residues pruned to eliminate duplicates Z: 6 8.832 1.766 0.761 0.832 1.000 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 16 23.253 2.162 0.927 0.490 0.867 0.533 CA 1.680 16 residues pruned to eliminate duplicates Z: 7 16.169 1.996 0.620 0.773 1.000 0.667 CA 1.604 7 residues pruned to eliminate duplicates Z: 15 18.111 2.090 0.896 0.414 0.786 0.429 CA 1.701 15 residues pruned to eliminate duplicates Z: 11 24.798 2.476 0.638 0.711 1.000 0.800 CB 1.597 11 residues pruned to eliminate duplicates Z: 8 13.907 2.104 0.577 0.534 1.000 0.857 CA 1.532 8 residues pruned to eliminate duplicates Z: 7 6.502 1.720 0.956 0.422 0.667 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 6 3.115 2.022 -0.293 0.673 0.800 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 12 20.348 2.154 0.600 0.656 1.000 0.818 CB 1.540 12 residues pruned to eliminate duplicates Z: 6 9.176 1.723 0.501 0.855 1.000 0.800 C 1.172 6 residues pruned to eliminate duplicates Z: 8 3.230 1.316 0.370 0.642 0.714 0.429 N 0.830 Z: 65 53.307 2.508 0.797 0.519 0.891 0.578 CB 1.628 65 residues pruned to eliminate duplicates Z: 62 51.024 2.339 0.809 0.572 0.885 0.607 CB 1.627 65 residues pruned to eliminate duplicates Z: 59 34.529 2.367 0.556 0.409 0.845 0.483 CB 1.602 59 residues pruned to eliminate duplicates Z: 7 8.489 1.829 0.000 0.865 1.000 1.000 CA 1.388 7 residues pruned to eliminate duplicates 6 1.130 1.259 0.261 0.467 0.800 0.400 N 0.411 ? Z: 18 33.422 2.382 0.629 0.709 0.882 0.647 CA 1.959 18 residues pruned to eliminate duplicates Z: 10 16.825 2.297 0.678 0.374 1.000 0.556 CB 1.664 10 residues pruned to eliminate duplicates Z: 14 27.519 2.313 0.608 0.795 1.000 0.769 CB 1.584 15 residues pruned to eliminate duplicates Z: 52 39.564 2.455 0.580 0.467 0.902 0.549 CB 1.636 52 residues pruned to eliminate duplicates Z: 24 43.458 2.478 0.856 0.690 0.913 0.696 CB 1.814 24 residues pruned to eliminate duplicates Z: 6 9.868 1.959 0.425 0.773 1.000 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 36 32.313 2.196 0.582 0.600 0.943 0.629 CB 1.516 36 residues pruned to eliminate duplicates Z: 25 21.722 2.091 0.594 0.391 0.958 0.542 CB 1.558 25 residues pruned to eliminate duplicates Z: 17 35.413 2.494 0.570 0.869 1.000 0.688 CB 1.651 17 residues pruned to eliminate duplicates Z: 17 44.927 2.562 0.722 0.952 1.000 0.875 CB 1.753 17 residues pruned to eliminate duplicates Z: 13 18.364 2.119 0.386 0.588 1.000 0.750 CB 1.659 13 residues pruned to eliminate duplicates Z: 8 9.484 1.806 0.376 0.431 1.000 0.429 CA 1.550 8 residues pruned to eliminate duplicates Z: 17 26.896 2.344 0.202 0.756 1.000 0.812 CA 1.900 17 residues pruned to eliminate duplicates Z: 8 36.520 2.520 0.881 0.911 1.000 0.429 CB 2.063 8 residues pruned to eliminate duplicates Z: 38 30.816 2.349 0.765 0.444 0.784 0.595 CB 1.652 38 residues pruned to eliminate duplicates Z: 57 83.756 2.548 0.907 0.677 0.946 0.661 CB 2.068 57 residues pruned to eliminate duplicates Z: 26 50.079 2.551 0.788 0.671 1.000 0.760 CA 1.876 26 residues pruned to eliminate duplicates Z: 43 57.480 2.529 0.754 0.637 0.952 0.667 CB 1.846 43 residues pruned to eliminate duplicates Z: 25 36.841 2.421 0.939 0.618 0.792 0.500 CB 1.810 25 residues pruned to eliminate duplicates Z: 33 20.005 2.310 0.438 0.354 0.812 0.500 CB 1.533 33 residues pruned to eliminate duplicates Z: 6 5.989 1.745 -0.057 0.771 1.000 0.800 CB 1.280 Z: 6 6.079 1.476 0.493 0.741 0.800 0.600 C 1.243 6 residues pruned to eliminate duplicates Z: 76 87.346 2.459 0.940 0.658 0.960 0.707 CB 1.903 76 residues pruned to eliminate duplicates Z: 12 6.938 1.833 0.259 0.359 0.727 0.636 CB 1.451 12 residues pruned to eliminate duplicates Z: 17 24.954 2.009 0.442 0.837 1.000 0.688 CA 1.610 17 residues pruned to eliminate duplicates Z: 9 4.588 1.844 0.013 0.475 0.625 0.250 CA 1.424 9 residues pruned to eliminate duplicates Z: 32 58.882 2.515 0.934 0.625 1.000 0.677 CA 1.932 32 residues pruned to eliminate duplicates Z: 39 50.511 2.533 0.692 0.624 0.974 0.737 CB 1.748 39 residues pruned to eliminate duplicates Z: 21 25.918 2.320 0.677 0.508 0.900 0.600 CB 1.642 21 residues pruned to eliminate duplicates Z: 9 6.946 1.745 0.899 0.358 0.875 0.500 CB 0.988 Z: 17 35.369 2.376 0.674 0.811 1.000 0.938 CB 1.696 17 residues pruned to eliminate duplicates Z: 51 77.398 2.563 0.932 0.666 0.940 0.700 CA 2.016 51 residues pruned to eliminate duplicates Z: 17 25.929 2.257 1.020 0.520 0.875 0.375 CB 1.592 17 residues pruned to eliminate duplicates Z: 13 14.539 2.073 0.593 0.425 0.833 0.583 CB 1.649 13 residues pruned to eliminate duplicates Z: 22 31.908 2.374 0.682 0.540 0.905 0.667 CB 1.853 22 residues pruned to eliminate duplicates Z: 53 29.522 2.270 0.855 0.335 0.827 0.538 CB 1.409 53 residues pruned to eliminate duplicates Z: 34 62.069 2.570 0.894 0.703 0.939 0.758 CB 1.964 34 residues pruned to eliminate duplicates Z: 25 29.950 2.327 0.807 0.489 0.958 0.750 CB 1.535 25 residues pruned to eliminate duplicates Z: 6 5.510 1.594 0.345 0.599 1.000 0.800 CA 1.046 6 residues pruned to eliminate duplicates Z: 18 27.686 2.397 0.810 0.530 0.941 0.647 CA 1.597 18 residues pruned to eliminate duplicates Z: 16 39.070 2.530 0.656 0.879 0.933 0.933 CB 1.871 16 residues pruned to eliminate duplicates Z: 11 9.881 2.007 0.341 0.623 0.800 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 6 2.658 1.280 0.066 0.657 1.000 0.600 C 0.753 Z: 8 5.603 2.071 0.254 0.309 0.714 0.571 CA 1.411 7 residues pruned to eliminate duplicates Z: 35 58.806 2.492 0.801 0.680 0.971 0.765 CA 1.963 35 residues pruned to eliminate duplicates Z: 17 38.967 2.361 1.141 0.646 1.000 0.875 CA 1.681 17 residues pruned to eliminate duplicates Z: 6 2.562 1.362 0.428 0.412 0.600 0.400 C 1.076 6 residues pruned to eliminate duplicates Z: 21 29.311 2.176 0.619 0.730 1.000 0.850 CB 1.513 21 residues pruned to eliminate duplicates Z: 11 20.142 2.100 0.496 0.855 1.000 0.900 CB 1.496 10 residues pruned to eliminate duplicates Z: 76 84.476 2.493 0.899 0.641 0.933 0.760 CB 1.934 76 residues pruned to eliminate duplicates Z: 95 86.632 2.483 0.774 0.616 0.957 0.702 CB 1.898 95 residues pruned to eliminate duplicates Z: 12 15.210 2.153 0.784 0.510 0.909 0.545 CB 1.301 12 residues pruned to eliminate duplicates Z: 9 10.413 1.927 0.460 0.417 1.000 0.500 CB 1.427 9 residues pruned to eliminate duplicates Z: 29 46.030 2.500 0.786 0.665 0.929 0.714 CB 1.802 29 residues pruned to eliminate duplicates Z: 13 18.464 2.179 0.434 0.458 1.000 0.500 CB 1.781 13 residues pruned to eliminate duplicates Z: 7 6.304 1.697 0.173 0.663 1.000 0.667 C 1.112 Z: 38 56.185 2.446 0.963 0.630 0.946 0.622 CB 1.799 38 residues pruned to eliminate duplicates Z: 32 46.062 2.388 0.940 0.628 1.000 0.677 CB 1.583 32 residues pruned to eliminate duplicates Z: 18 24.972 2.141 0.999 0.526 0.882 0.471 CA 1.563 18 residues pruned to eliminate duplicates Z: 6 11.368 2.195 0.514 0.607 1.000 0.200 CB 1.382 6 residues pruned to eliminate duplicates Z: 27 31.837 2.391 0.707 0.551 0.885 0.769 CB 1.646 27 residues pruned to eliminate duplicates Z: 30 41.394 2.398 1.017 0.494 0.897 0.552 CB 1.783 30 residues pruned to eliminate duplicates Z: 28 42.737 2.373 1.004 0.569 0.963 0.778 CB 1.680 29 residues pruned to eliminate duplicates Z: 76 82.940 2.443 0.913 0.612 0.960 0.667 CB 1.920 76 residues pruned to eliminate duplicates Z: 111 70.205 2.485 0.806 0.511 0.873 0.655 CB 1.690 111 residues pruned to eliminate duplicates Z: 12 6.158 1.774 0.672 0.390 0.909 0.545 CB 0.774 12 residues pruned to eliminate duplicates Z: 8 4.208 1.468 0.456 0.371 0.714 0.571 CB 1.196 Z: 6 12.062 2.067 0.785 0.820 1.000 1.000 CB 1.107 Using tripeptides from previous cycle as seeds Z: 10 13.427 2.091 0.862 0.514 0.667 0.222 C 1.700 10 residues pruned to eliminate duplicates Z: 31 53.348 2.477 0.940 0.675 0.967 0.633 CB 1.784 32 residues pruned to eliminate duplicates Z: 9 17.680 2.168 0.870 0.704 0.750 0.250 CA 1.708 9 residues pruned to eliminate duplicates Z: 32 51.219 2.484 1.075 0.614 0.903 0.645 CB 1.773 32 residues pruned to eliminate duplicates Z: 8 17.059 2.063 0.780 0.770 0.857 0.571 CA 1.613 8 residues pruned to eliminate duplicates Z: 32 50.314 2.510 0.989 0.636 0.871 0.581 CB 1.829 32 residues pruned to eliminate duplicates Z: 9 18.736 2.167 1.099 0.586 0.875 0.250 CA 1.533 9 residues pruned to eliminate duplicates Z: 18 27.272 2.284 1.054 0.422 0.824 0.529 CB 1.857 18 residues pruned to eliminate duplicates Z: 32 53.350 2.476 1.067 0.617 0.935 0.645 CB 1.792 32 residues pruned to eliminate duplicates Z: 6 4.777 1.547 0.287 0.400 1.000 0.400 O 1.192 6 residues pruned to eliminate duplicates Z: 35 45.710 2.343 1.032 0.620 0.853 0.559 CB 1.724 34 residues pruned to eliminate duplicates Z: 6 7.080 2.034 0.787 0.434 1.000 0.600 CA 0.932 6 residues pruned to eliminate duplicates Z: 33 48.988 2.475 0.973 0.596 0.906 0.594 CB 1.786 33 residues pruned to eliminate duplicates Z: 31 54.409 2.484 1.063 0.663 0.933 0.633 CB 1.786 31 residues pruned to eliminate duplicates Z: 30 56.672 2.475 1.008 0.677 0.966 0.586 CB 1.863 30 residues pruned to eliminate duplicates Z: 32 54.071 2.469 0.955 0.677 0.968 0.613 CB 1.766 32 residues pruned to eliminate duplicates Z: 32 52.739 2.514 1.060 0.624 0.903 0.613 CB 1.801 33 residues pruned to eliminate duplicates Z: 10 21.895 2.208 0.664 0.864 1.000 0.667 CB 1.456 10 residues pruned to eliminate duplicates Z: 28 50.918 2.456 0.987 0.631 0.963 0.704 CB 1.843 28 residues pruned to eliminate duplicates Z: 34 50.831 2.415 1.014 0.622 0.939 0.576 CB 1.726 34 residues pruned to eliminate duplicates Z: 31 52.038 2.477 0.888 0.667 0.933 0.800 CB 1.865 31 residues pruned to eliminate duplicates Z: 34 46.045 2.399 1.005 0.625 0.879 0.576 CB 1.685 34 residues pruned to eliminate duplicates Z: 85 81.858 2.463 0.848 0.594 0.952 0.702 CB 1.883 85 residues pruned to eliminate duplicates Z: 78 86.423 2.511 0.859 0.635 0.948 0.701 CB 1.961 78 residues pruned to eliminate duplicates Z: 85 76.428 2.445 0.714 0.614 0.952 0.655 CB 1.876 85 residues pruned to eliminate duplicates Z: 78 77.307 2.506 0.687 0.643 0.935 0.740 CB 1.949 78 residues pruned to eliminate duplicates Z: 69 83.342 2.560 0.760 0.651 0.971 0.750 CB 2.009 69 residues pruned to eliminate duplicates Z: 77 85.373 2.545 0.782 0.630 0.947 0.737 CB 2.017 77 residues pruned to eliminate duplicates Z: 116 96.168 2.517 0.769 0.615 0.939 0.704 CB 1.923 116 residues pruned to eliminate duplicates Z: 77 85.333 2.525 0.789 0.644 0.947 0.776 CB 1.999 84 residues pruned to eliminate duplicates Z: 6 2.638 1.681 0.512 0.324 0.800 0.800 CA 0.704 Z: 7 9.325 1.868 0.821 0.387 1.000 0.333 CA 1.261 7 residues pruned to eliminate duplicates Z: 118 91.474 2.510 0.798 0.582 0.906 0.684 CB 1.911 124 residues pruned to eliminate duplicates Z: 66 87.149 2.536 0.893 0.674 0.954 0.754 CB 2.011 66 residues pruned to eliminate duplicates Z: 62 76.005 2.555 0.767 0.652 0.951 0.770 CB 1.969 62 residues pruned to eliminate duplicates Z: 60 87.380 2.565 0.915 0.671 0.983 0.763 CB 2.011 60 residues pruned to eliminate duplicates Z: 58 84.191 2.551 0.907 0.704 0.965 0.719 CB 1.974 58 residues pruned to eliminate duplicates Z: 79 87.027 2.498 0.885 0.624 0.974 0.705 CB 1.912 79 residues pruned to eliminate duplicates Z: 85 76.017 2.481 0.782 0.592 0.893 0.714 CB 1.924 85 residues pruned to eliminate duplicates Z: 65 90.623 2.576 0.912 0.680 0.969 0.797 CB 2.013 65 residues pruned to eliminate duplicates Z: 64 85.384 2.564 0.855 0.661 0.952 0.778 CB 2.046 64 residues pruned to eliminate duplicates Z: 79 85.300 2.495 0.891 0.624 0.962 0.718 CB 1.895 79 residues pruned to eliminate duplicates Z: 25 62.679 2.526 0.691 0.923 1.000 0.917 CB 2.104 25 residues pruned to eliminate duplicates Z: 65 87.945 2.557 0.833 0.673 0.984 0.797 CB 2.032 65 residues pruned to eliminate duplicates Z: 78 80.251 2.511 0.770 0.614 0.935 0.701 CB 1.976 78 residues pruned to eliminate duplicates Z: 26 58.796 2.512 0.637 0.883 1.000 0.920 CB 2.068 26 residues pruned to eliminate duplicates Z: 122 96.881 2.461 0.876 0.597 0.950 0.702 CB 1.829 122 residues pruned to eliminate duplicates Z: 64 89.795 2.580 0.849 0.679 0.984 0.794 CB 2.043 64 residues pruned to eliminate duplicates Z: 64 92.255 2.584 0.851 0.671 1.000 0.730 CB 2.074 64 residues pruned to eliminate duplicates Z: 64 87.377 2.572 0.878 0.660 0.984 0.762 CB 1.997 64 residues pruned to eliminate duplicates Z: 70 86.308 2.531 0.843 0.629 0.986 0.754 CB 2.001 70 residues pruned to eliminate duplicates Z: 57 92.170 2.585 0.969 0.706 0.982 0.786 CB 2.043 57 residues pruned to eliminate duplicates Z: 64 101.049 2.600 0.977 0.704 0.984 0.825 CB 2.090 64 residues pruned to eliminate duplicates Z: 57 89.842 2.578 0.933 0.695 1.000 0.804 CB 2.015 57 residues pruned to eliminate duplicates Z: 69 96.190 2.571 1.017 0.665 0.956 0.779 CB 2.020 69 residues pruned to eliminate duplicates Z: 25 76.943 2.557 1.064 0.912 1.000 0.792 CB 2.108 25 residues pruned to eliminate duplicates Z: 50 87.191 2.612 0.997 0.726 0.959 0.755 CB 2.031 50 residues pruned to eliminate duplicates Z: 70 77.827 2.479 0.969 0.584 0.913 0.681 CB 1.941 70 residues pruned to eliminate duplicates Z: 72 79.551 2.499 0.819 0.610 0.958 0.746 CB 1.953 72 residues pruned to eliminate duplicates Z: 55 87.005 2.600 0.912 0.706 0.963 0.759 CB 2.052 55 residues pruned to eliminate duplicates Z: 56 91.770 2.612 0.959 0.699 0.964 0.782 CB 2.093 56 residues pruned to eliminate duplicates Z: 76 76.911 2.486 0.835 0.598 0.933 0.667 CB 1.900 76 residues pruned to eliminate duplicates Z: 58 92.674 2.570 0.967 0.695 0.982 0.684 CB 2.067 58 residues pruned to eliminate duplicates Z: 58 86.609 2.571 0.942 0.688 0.982 0.789 CB 1.969 58 residues pruned to eliminate duplicates Z: 69 88.582 2.556 0.981 0.633 0.926 0.691 CB 2.021 69 residues pruned to eliminate duplicates Z: 57 92.524 2.559 0.985 0.711 1.000 0.786 CB 2.010 57 residues pruned to eliminate duplicates Z: 59 86.042 2.548 0.940 0.701 0.948 0.776 CB 2.007 59 residues pruned to eliminate duplicates Z: 77 68.327 2.396 0.864 0.539 0.908 0.605 CB 1.860 77 residues pruned to eliminate duplicates Z: 29 40.096 2.354 0.917 0.568 0.893 0.679 CB 1.761 29 residues pruned to eliminate duplicates Z: 27 47.215 2.485 0.808 0.600 0.923 0.769 CB 2.030 27 residues pruned to eliminate duplicates Z: 57 89.755 2.556 0.940 0.721 0.982 0.821 CB 2.017 57 residues pruned to eliminate duplicates Z: 25 47.920 2.516 0.833 0.633 0.958 0.792 CB 1.955 25 residues pruned to eliminate duplicates Z: 70 82.232 2.533 0.868 0.638 0.928 0.638 CB 1.982 70 residues pruned to eliminate duplicates Z: 63 89.694 2.543 0.887 0.676 1.000 0.806 CB 2.018 63 residues pruned to eliminate duplicates Z: 65 87.666 2.541 0.956 0.666 0.984 0.688 CB 1.920 65 residues pruned to eliminate duplicates Z: 64 86.278 2.549 0.868 0.675 0.968 0.841 CB 2.007 64 residues pruned to eliminate duplicates Z: 66 91.523 2.556 0.927 0.674 0.969 0.769 CB 2.025 66 residues pruned to eliminate duplicates Z: 81 79.983 2.410 0.915 0.568 0.938 0.600 CB 1.934 81 residues pruned to eliminate duplicates Z: 77 84.133 2.519 0.809 0.616 0.947 0.750 CB 2.004 77 residues pruned to eliminate duplicates Z: 13 26.321 2.256 0.670 0.732 0.917 0.750 C 1.785 13 residues pruned to eliminate duplicates Z: 63 83.665 2.525 0.886 0.653 0.984 0.790 CB 1.967 63 residues pruned to eliminate duplicates Z: 66 81.938 2.524 0.801 0.651 0.985 0.738 CB 1.973 66 residues pruned to eliminate duplicates Z: 88 74.130 2.442 0.755 0.579 0.943 0.701 CB 1.824 88 residues pruned to eliminate duplicates Z: 80 71.169 2.446 0.837 0.593 0.886 0.658 CB 1.840 80 residues pruned to eliminate duplicates Z: 70 86.737 2.547 0.874 0.648 0.971 0.696 CB 1.962 70 residues pruned to eliminate duplicates Z: 70 74.807 2.492 0.821 0.623 0.913 0.681 CB 1.935 70 residues pruned to eliminate duplicates Z: 79 84.188 2.499 0.906 0.612 0.949 0.577 CB 1.897 79 residues pruned to eliminate duplicates Z: 77 78.614 2.469 0.799 0.589 0.947 0.605 CB 1.969 77 residues pruned to eliminate duplicates Z: 14 18.408 2.195 0.767 0.396 0.846 0.538 CB 1.737 14 residues pruned to eliminate duplicates Z: 85 77.554 2.468 0.815 0.567 0.929 0.595 CB 1.906 85 residues pruned to eliminate duplicates Z: 84 84.797 2.470 0.899 0.603 0.940 0.639 CB 1.915 84 residues pruned to eliminate duplicates Z: 81 81.638 2.441 0.894 0.621 0.938 0.637 CB 1.879 81 residues pruned to eliminate duplicates Z: 88 78.810 2.439 0.870 0.595 0.943 0.678 CB 1.794 88 residues pruned to eliminate duplicates Z: 70 76.012 2.491 0.841 0.634 0.899 0.710 CB 1.958 70 residues pruned to eliminate duplicates Z: 68 90.965 2.558 0.933 0.644 0.985 0.657 CB 1.994 68 residues pruned to eliminate duplicates Z: 78 85.064 2.475 0.914 0.608 0.961 0.688 CB 1.921 78 residues pruned to eliminate duplicates Z: 79 78.174 2.448 0.839 0.607 0.936 0.654 CB 1.898 79 residues pruned to eliminate duplicates Z: 11 7.459 1.920 0.331 0.327 0.800 0.300 CB 1.396 11 residues pruned to eliminate duplicates Z: 22 18.806 2.068 0.700 0.394 0.857 0.429 CB 1.524 22 residues pruned to eliminate duplicates Z: 109 96.129 2.510 0.800 0.631 0.972 0.685 CB 1.862 109 residues pruned to eliminate duplicates Z: 64 50.361 2.561 0.608 0.475 0.889 0.587 CB 1.778 64 residues pruned to eliminate duplicates Z: 83 68.560 2.409 0.735 0.577 0.915 0.634 CB 1.838 83 residues pruned to eliminate duplicates Z: 50 57.343 2.587 0.684 0.589 0.959 0.633 CB 1.800 50 residues pruned to eliminate duplicates Z: 37 44.418 2.613 0.503 0.597 0.917 0.722 CB 1.875 37 residues pruned to eliminate duplicates Z: 12 5.709 1.899 0.156 0.387 0.818 0.273 CB 1.080 12 residues pruned to eliminate duplicates Z: 79 50.798 2.495 0.597 0.464 0.872 0.590 CB 1.718 79 residues pruned to eliminate duplicates Z: 52 52.510 2.548 0.709 0.536 0.902 0.608 CB 1.808 52 residues pruned to eliminate duplicates Z: 58 54.544 2.541 0.701 0.505 0.912 0.614 CB 1.823 58 residues pruned to eliminate duplicates Z: 34 51.892 2.625 0.657 0.688 0.909 0.636 CB 1.922 34 residues pruned to eliminate duplicates Z: 34 50.837 2.554 0.748 0.621 0.970 0.727 CB 1.824 34 residues pruned to eliminate duplicates Z: 63 48.328 2.519 0.666 0.465 0.871 0.581 CB 1.739 63 residues pruned to eliminate duplicates Z: 38 55.091 2.621 0.828 0.607 0.919 0.676 CB 1.859 38 residues pruned to eliminate duplicates Z: 115 88.934 2.484 0.798 0.587 0.912 0.640 CB 1.880 115 residues pruned to eliminate duplicates Z: 77 52.420 2.520 0.612 0.473 0.895 0.605 CB 1.701 77 residues pruned to eliminate duplicates Z: 52 42.333 2.325 0.666 0.533 0.902 0.588 CB 1.643 52 residues pruned to eliminate duplicates Z: 40 52.145 2.559 0.664 0.590 0.949 0.667 CB 1.896 40 residues pruned to eliminate duplicates Z: 112 97.604 2.529 0.825 0.619 0.937 0.685 CB 1.914 112 residues pruned to eliminate duplicates Z: 58 48.918 2.379 0.681 0.532 0.930 0.632 CB 1.688 58 residues pruned to eliminate duplicates Z: 33 52.873 2.571 0.913 0.617 0.906 0.719 CB 1.878 33 residues pruned to eliminate duplicates Z: 38 54.401 2.577 0.762 0.618 0.946 0.703 CB 1.863 38 residues pruned to eliminate duplicates Z: 57 53.110 2.526 0.815 0.500 0.893 0.643 CB 1.733 57 residues pruned to eliminate duplicates Z: 128 92.325 2.505 0.787 0.577 0.937 0.638 CB 1.813 128 residues pruned to eliminate duplicates Z: 49 47.354 2.572 0.634 0.542 0.896 0.625 CB 1.742 49 residues pruned to eliminate duplicates Z: 75 61.644 2.560 0.792 0.501 0.878 0.649 CB 1.777 75 residues pruned to eliminate duplicates Z: 41 50.186 2.443 0.820 0.576 0.925 0.675 CB 1.794 41 residues pruned to eliminate duplicates Z: 40 58.666 2.557 0.878 0.594 0.949 0.692 CB 1.885 40 residues pruned to eliminate duplicates Z: 39 58.970 2.589 0.825 0.599 0.947 0.632 CB 1.944 39 residues pruned to eliminate duplicates Z: 36 52.463 2.613 0.759 0.614 0.914 0.600 CB 1.893 36 residues pruned to eliminate duplicates Z: 65 52.428 2.555 0.668 0.501 0.891 0.625 CB 1.725 65 residues pruned to eliminate duplicates Z: 114 93.716 2.522 0.834 0.602 0.920 0.619 CB 1.880 114 residues pruned to eliminate duplicates Z: 137 93.651 2.533 0.788 0.554 0.919 0.669 CB 1.830 137 residues pruned to eliminate duplicates Z: 40 51.354 2.558 0.735 0.596 0.923 0.718 CB 1.831 40 residues pruned to eliminate duplicates Z: 38 56.143 2.625 0.790 0.611 0.946 0.757 CB 1.869 38 residues pruned to eliminate duplicates Z: 65 48.036 2.536 0.673 0.466 0.859 0.609 CB 1.705 65 residues pruned to eliminate duplicates Z: 42 56.081 2.507 0.965 0.576 0.951 0.732 CB 1.736 42 residues pruned to eliminate duplicates Z: 77 58.745 2.511 0.750 0.500 0.895 0.632 CB 1.714 77 residues pruned to eliminate duplicates Z: 77 61.111 2.528 0.851 0.497 0.882 0.618 CB 1.705 77 residues pruned to eliminate duplicates Z: 30 25.377 2.451 0.716 0.337 0.862 0.448 CB 1.552 30 residues pruned to eliminate duplicates Z: 177 110.842 2.487 0.921 0.547 0.932 0.619 CB 1.793 177 residues pruned to eliminate duplicates Z: 8 16.822 2.051 0.968 0.552 1.000 0.714 CA 1.497 8 residues pruned to eliminate duplicates Z: 15 20.183 2.500 0.970 0.451 0.786 0.643 CB 1.466 15 residues pruned to eliminate duplicates Z: 77 56.458 2.528 0.745 0.481 0.882 0.618 CB 1.698 77 residues pruned to eliminate duplicates Z: 20 18.585 2.434 0.671 0.407 0.789 0.632 CB 1.464 20 residues pruned to eliminate duplicates Z: 31 24.753 2.434 0.783 0.372 0.833 0.567 CB 1.433 31 residues pruned to eliminate duplicates Z: 58 52.117 2.455 0.881 0.533 0.877 0.649 CB 1.650 58 residues pruned to eliminate duplicates Z: 16 24.943 2.504 0.926 0.450 0.867 0.600 CB 1.621 16 residues pruned to eliminate duplicates Z: 39 27.555 2.439 0.578 0.398 0.816 0.500 CB 1.586 39 residues pruned to eliminate duplicates Z: 133 64.362 2.399 0.597 0.472 0.924 0.621 CB 1.628 133 residues pruned to eliminate duplicates Z: 23 19.668 2.367 0.790 0.394 0.864 0.455 CB 1.283 23 residues pruned to eliminate duplicates Z: 77 54.692 2.529 0.745 0.474 0.868 0.579 CB 1.681 77 residues pruned to eliminate duplicates Z: 85 68.399 2.536 0.858 0.511 0.905 0.655 CB 1.731 85 residues pruned to eliminate duplicates Z: 47 30.966 2.391 0.655 0.378 0.826 0.478 CB 1.590 47 residues pruned to eliminate duplicates Z: 22 15.243 2.394 0.921 0.344 0.762 0.524 CB 1.125 22 residues pruned to eliminate duplicates Z: 150 97.668 2.508 0.797 0.552 0.933 0.624 CB 1.809 150 residues pruned to eliminate duplicates Z: 65 47.506 2.522 0.762 0.462 0.844 0.484 CB 1.647 65 residues pruned to eliminate duplicates Z: 149 92.293 2.501 0.822 0.558 0.899 0.669 CB 1.751 149 residues pruned to eliminate duplicates Z: 40 21.979 2.285 0.692 0.386 0.769 0.487 CB 1.337 40 residues pruned to eliminate duplicates Z: 24 18.214 2.303 0.674 0.338 0.783 0.391 CB 1.502 24 residues pruned to eliminate duplicates Z: 50 28.783 2.322 0.666 0.382 0.837 0.490 CB 1.440 50 residues pruned to eliminate duplicates Z: 19 22.348 2.298 0.504 0.476 0.944 0.556 CB 1.654 19 residues pruned to eliminate duplicates Z: 44 25.497 2.285 0.636 0.360 0.814 0.442 CB 1.485 44 residues pruned to eliminate duplicates Z: 12 12.690 2.416 0.475 0.274 0.818 0.455 CB 1.694 12 residues pruned to eliminate duplicates Z: 23 13.707 2.115 0.435 0.366 0.773 0.455 CB 1.438 23 residues pruned to eliminate duplicates Z: 78 57.955 2.508 0.762 0.472 0.896 0.610 CB 1.715 78 residues pruned to eliminate duplicates Z: 79 58.815 2.511 0.822 0.481 0.885 0.577 CB 1.677 79 residues pruned to eliminate duplicates Z: 25 19.323 2.319 0.488 0.375 0.792 0.625 CB 1.649 25 residues pruned to eliminate duplicates Z: 44 30.282 2.407 0.746 0.388 0.837 0.465 CB 1.478 44 residues pruned to eliminate duplicates Z: 44 25.419 2.292 0.672 0.356 0.814 0.488 CB 1.452 44 residues pruned to eliminate duplicates Z: 25 19.003 2.278 0.596 0.371 0.792 0.458 CB 1.548 25 residues pruned to eliminate duplicates Z: 39 27.527 2.373 0.674 0.377 0.842 0.579 CB 1.522 39 residues pruned to eliminate duplicates Z: 76 57.550 2.538 0.689 0.493 0.893 0.667 CB 1.748 76 residues pruned to eliminate duplicates Z: 24 20.268 2.220 0.643 0.380 0.826 0.348 CB 1.594 24 residues pruned to eliminate duplicates Z: 47 25.445 2.351 0.730 0.380 0.783 0.500 CB 1.339 47 residues pruned to eliminate duplicates Z: 28 17.878 2.246 0.618 0.347 0.778 0.407 CB 1.437 28 residues pruned to eliminate duplicates Z: 82 53.705 2.469 0.753 0.461 0.877 0.531 CB 1.638 82 residues pruned to eliminate duplicates Z: 22 22.252 2.308 0.712 0.406 0.857 0.476 CB 1.583 22 residues pruned to eliminate duplicates Z: 80 54.725 2.496 0.733 0.459 0.886 0.582 CB 1.675 80 residues pruned to eliminate duplicates Z: 43 28.409 2.360 0.944 0.345 0.762 0.476 CB 1.483 43 residues pruned to eliminate duplicates Z: 24 26.019 2.385 0.907 0.452 0.826 0.522 CB 1.517 24 residues pruned to eliminate duplicates Z: 39 34.055 2.352 0.616 0.515 0.868 0.605 CB 1.649 39 residues pruned to eliminate duplicates Z: 20 14.372 2.321 0.478 0.404 0.684 0.526 CB 1.554 20 residues pruned to eliminate duplicates Z: 35 32.847 2.316 0.794 0.458 0.882 0.441 CB 1.604 35 residues pruned to eliminate duplicates Z: 18 28.815 2.483 0.781 0.478 0.941 0.529 CB 1.716 18 residues pruned to eliminate duplicates Z: 63 41.723 2.368 0.662 0.492 0.839 0.548 CB 1.618 63 residues pruned to eliminate duplicates Z: 91 45.035 2.259 0.715 0.440 0.844 0.544 CB 1.543 91 residues pruned to eliminate duplicates Z: 34 27.520 2.253 0.810 0.494 0.848 0.455 CB 1.393 34 residues pruned to eliminate duplicates Z: 39 28.776 2.382 0.642 0.411 0.816 0.474 CB 1.606 39 residues pruned to eliminate duplicates Z: 13 25.173 2.475 0.796 0.581 0.917 0.667 CB 1.650 13 residues pruned to eliminate duplicates Z: 61 43.862 2.282 0.737 0.528 0.900 0.683 CB 1.544 61 residues pruned to eliminate duplicates Z: 12 38.902 2.586 0.919 0.697 1.000 0.818 CB 1.975 12 residues pruned to eliminate duplicates Z: 12 36.177 2.621 1.107 0.685 0.909 0.818 CB 1.833 12 residues pruned to eliminate duplicates Z: 12 31.352 2.646 0.905 0.650 0.909 0.636 CB 1.794 12 residues pruned to eliminate duplicates Z: 48 32.449 2.306 0.799 0.391 0.851 0.596 CB 1.505 48 residues pruned to eliminate duplicates Z: 14 29.382 2.497 1.039 0.593 0.846 0.615 CB 1.731 14 residues pruned to eliminate duplicates Z: 22 25.484 2.347 0.806 0.470 0.905 0.524 CB 1.495 22 residues pruned to eliminate duplicates Z: 52 51.042 2.318 0.768 0.607 0.941 0.745 CB 1.673 52 residues pruned to eliminate duplicates Z: 53 46.548 2.312 0.705 0.591 0.942 0.654 CB 1.592 53 residues pruned to eliminate duplicates Z: 45 31.448 2.123 0.605 0.544 0.909 0.568 CB 1.466 45 residues pruned to eliminate duplicates Z: 148 70.526 2.414 0.769 0.482 0.864 0.612 CB 1.607 148 residues pruned to eliminate duplicates Z: 56 40.589 2.394 0.646 0.495 0.855 0.636 CB 1.633 56 residues pruned to eliminate duplicates Z: 46 39.472 2.249 0.640 0.568 0.956 0.689 CB 1.564 46 residues pruned to eliminate duplicates Z: 60 42.549 2.297 0.634 0.542 0.915 0.593 CB 1.548 60 residues pruned to eliminate duplicates Z: 24 31.551 2.340 0.613 0.618 0.957 0.826 CB 1.630 24 residues pruned to eliminate duplicates Z: 34 39.471 2.366 0.735 0.580 0.939 0.758 CB 1.649 34 residues pruned to eliminate duplicates Z: 35 35.614 2.336 0.770 0.546 0.912 0.647 CB 1.549 35 residues pruned to eliminate duplicates Z: 44 36.972 2.232 0.662 0.589 0.930 0.651 CB 1.500 44 residues pruned to eliminate duplicates Z: 30 29.054 2.292 0.547 0.586 0.897 0.655 CB 1.562 30 residues pruned to eliminate duplicates Z: 73 46.762 2.322 0.645 0.504 0.903 0.667 CB 1.591 73 residues pruned to eliminate duplicates Z: 41 34.083 2.367 0.600 0.525 0.900 0.675 CB 1.542 41 residues pruned to eliminate duplicates Z: 24 31.317 2.283 0.660 0.607 0.957 0.826 CB 1.627 24 residues pruned to eliminate duplicates Z: 45 37.299 2.204 0.663 0.560 0.909 0.705 CB 1.592 45 residues pruned to eliminate duplicates Z: 44 40.875 2.241 0.722 0.573 0.930 0.744 CB 1.619 44 residues pruned to eliminate duplicates Z: 53 45.495 2.324 0.698 0.544 0.942 0.615 CB 1.625 53 residues pruned to eliminate duplicates Z: 26 26.357 2.141 0.685 0.483 0.960 0.680 CB 1.549 26 residues pruned to eliminate duplicates Z: 29 22.107 1.987 0.663 0.389 0.929 0.429 CB 1.532 29 residues pruned to eliminate duplicates Z: 43 39.465 2.271 0.676 0.585 0.929 0.643 CB 1.587 43 residues pruned to eliminate duplicates Z: 47 36.633 2.185 0.630 0.541 0.957 0.630 CB 1.523 47 residues pruned to eliminate duplicates Z: 23 22.177 2.094 0.645 0.478 1.000 0.636 CB 1.403 23 residues pruned to eliminate duplicates Z: 26 22.408 2.143 0.636 0.449 0.960 0.560 CB 1.403 26 residues pruned to eliminate duplicates Z: 28 25.656 2.099 0.630 0.442 0.963 0.556 CB 1.591 28 residues pruned to eliminate duplicates Z: 27 22.889 2.108 0.553 0.439 0.962 0.615 CB 1.519 27 residues pruned to eliminate duplicates Z: 99 47.541 2.293 0.706 0.442 0.837 0.541 CB 1.558 99 residues pruned to eliminate duplicates Z: 45 41.871 2.284 0.689 0.569 0.955 0.682 CB 1.603 45 residues pruned to eliminate duplicates Z: 20 22.263 2.125 0.678 0.523 0.895 0.579 CB 1.564 20 residues pruned to eliminate duplicates Z: 26 25.206 2.161 0.543 0.471 0.960 0.680 CB 1.623 26 residues pruned to eliminate duplicates Z: 45 36.493 2.221 0.658 0.564 0.909 0.682 CB 1.544 45 residues pruned to eliminate duplicates Z: 28 20.174 2.026 0.483 0.415 0.889 0.407 CB 1.588 28 residues pruned to eliminate duplicates Z: 22 19.744 2.139 0.509 0.495 0.905 0.476 CB 1.483 22 residues pruned to eliminate duplicates Z: 44 37.303 2.274 0.584 0.562 0.953 0.698 CB 1.559 44 residues pruned to eliminate duplicates Z: 25 21.314 2.201 0.541 0.488 0.875 0.542 CB 1.483 25 residues pruned to eliminate duplicates Z: 57 37.010 2.215 0.756 0.453 0.857 0.607 CB 1.557 57 residues pruned to eliminate duplicates Z: 44 37.095 2.258 0.638 0.554 0.977 0.581 CB 1.486 44 residues pruned to eliminate duplicates Z: 25 26.216 2.205 0.686 0.499 0.958 0.583 CB 1.503 25 residues pruned to eliminate duplicates Z: 12 15.353 2.128 0.487 0.461 1.000 0.636 CB 1.521 12 residues pruned to eliminate duplicates Z: 41 33.995 2.154 0.673 0.546 1.000 0.550 CB 1.426 41 residues pruned to eliminate duplicates Z: 7 6.962 1.896 0.765 0.355 0.833 0.500 CA 1.193 7 residues pruned to eliminate duplicates Z: 6 5.438 1.651 0.530 0.481 1.000 0.800 CB 0.982 6 residues pruned to eliminate duplicates Z: 8 7.071 1.984 0.388 0.433 0.714 0.571 CB 1.456 8 residues pruned to eliminate duplicates Z: 32 16.443 1.936 0.527 0.380 0.839 0.452 CB 1.354 32 residues pruned to eliminate duplicates Z: 8 8.408 1.676 0.559 0.709 0.857 0.857 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 4.860 1.695 0.499 0.341 0.625 0.250 CA 1.287 9 residues pruned to eliminate duplicates Z: 35 37.167 2.294 0.868 0.603 0.853 0.529 CB 1.582 48 residues pruned to eliminate duplicates Z: 33 40.188 2.354 0.895 0.586 0.875 0.531 CB 1.675 33 residues pruned to eliminate duplicates Z: 29 37.689 2.380 0.841 0.600 0.964 0.571 CB 1.532 29 residues pruned to eliminate duplicates Z: 33 45.531 2.411 1.030 0.596 0.906 0.656 CB 1.654 33 residues pruned to eliminate duplicates Z: 33 43.305 2.420 0.986 0.601 0.906 0.656 CB 1.596 33 residues pruned to eliminate duplicates Z: 40 39.990 2.282 0.965 0.554 0.897 0.590 CB 1.510 34 residues pruned to eliminate duplicates Z: 16 46.652 2.598 1.097 0.775 0.933 0.533 CB 1.858 16 residues pruned to eliminate duplicates Z: 32 45.706 2.454 0.887 0.624 0.935 0.548 CB 1.686 32 residues pruned to eliminate duplicates Z: 32 42.404 2.416 0.870 0.602 0.935 0.581 CB 1.635 32 residues pruned to eliminate duplicates Z: 158 106.068 2.465 0.883 0.588 0.943 0.650 CB 1.777 158 residues pruned to eliminate duplicates Z: 34 36.013 2.316 0.908 0.569 0.909 0.606 CB 1.459 34 residues pruned to eliminate duplicates Z: 38 40.975 2.357 0.902 0.584 0.919 0.595 CB 1.509 38 residues pruned to eliminate duplicates Z: 14 49.458 2.622 0.894 0.933 0.923 0.769 CB 2.087 14 residues pruned to eliminate duplicates Z: 31 52.391 2.483 1.045 0.645 0.967 0.633 CB 1.702 31 residues pruned to eliminate duplicates Z: 33 43.354 2.413 0.922 0.578 0.906 0.594 CB 1.692 33 residues pruned to eliminate duplicates Z: 76 67.233 2.494 0.838 0.571 0.933 0.667 CB 1.695 76 residues pruned to eliminate duplicates Z: 34 44.207 2.365 1.005 0.565 0.939 0.606 CB 1.622 34 residues pruned to eliminate duplicates Z: 33 46.140 2.427 1.071 0.606 0.906 0.625 CB 1.618 33 residues pruned to eliminate duplicates Z: 42 50.878 2.398 1.000 0.555 0.976 0.659 CB 1.610 42 residues pruned to eliminate duplicates 277 residues left after pruning, divided into chains as follows: A: 117 B: 92 C: 8 D: 60 CC for partial structure against native data = 33.14 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.827, Connect. = 0.822 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 0.851, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 0.855, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 0.860, Connect. = 0.832 for dens.mod. cycle 7 = 0.300, Contrast = 0.862, Connect. = 0.833 for dens.mod. cycle 8 = 0.300, Contrast = 0.864, Connect. = 0.834 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2211 peaks > 0.5 sigma used to seed fragment search Space for about 461 unique residues taking solvent into account 456 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 37.719 2.279 0.781 0.932 1.000 0.867 CB 1.675 B: 25 53.951 2.525 0.505 0.895 0.958 0.875 CA 2.167 C: 18 34.682 2.502 0.465 0.896 1.000 0.824 CB 1.643 15 residues pruned to eliminate duplicates D: 25 58.886 2.657 0.587 0.849 1.000 0.917 CA 2.113 25 residues pruned to eliminate duplicates E: 33 30.060 2.333 0.680 0.443 0.906 0.531 CB 1.587 F: 24 58.211 2.590 0.669 0.862 0.957 0.870 CB 2.156 24 residues pruned to eliminate duplicates G: 35 49.514 2.561 0.684 0.672 0.941 0.647 CB 1.785 19 residues pruned to eliminate duplicates H: 26 53.108 2.461 0.581 0.896 0.960 0.920 CA 2.038 26 residues pruned to eliminate duplicates I: 11 36.772 2.704 0.780 0.665 1.000 0.700 CB 2.074 11 residues pruned to eliminate duplicates J: 25 62.975 2.555 0.670 0.914 1.000 0.833 CA 2.130 25 residues pruned to eliminate duplicates K: 58 80.986 2.547 0.811 0.697 0.965 0.754 CA 2.014 25 residues pruned to eliminate duplicates L: 27 36.306 2.290 0.471 0.767 0.962 0.731 CB 1.736 27 residues pruned to eliminate duplicates M: 27 51.643 2.429 0.633 0.852 0.962 0.654 CB 1.963 27 residues pruned to eliminate duplicates N: 19 41.001 2.505 0.674 0.868 0.944 0.889 CB 1.783 19 residues pruned to eliminate duplicates O: 18 39.279 2.553 0.733 0.879 0.882 0.765 CB 1.770 18 residues pruned to eliminate duplicates P: 24 51.770 2.606 0.381 0.914 1.000 1.000 CA 2.120 24 residues pruned to eliminate duplicates Q: 25 53.073 2.523 0.542 0.877 0.958 0.917 CA 2.109 25 residues pruned to eliminate duplicates R: 25 56.276 2.509 0.585 0.891 1.000 0.917 CA 2.077 25 residues pruned to eliminate duplicates S: 26 56.247 2.581 0.506 0.876 1.000 0.840 CB 2.103 26 residues pruned to eliminate duplicates T: 15 46.962 2.390 0.835 0.925 1.000 0.786 CB 2.007 U: 119 89.210 2.514 0.719 0.579 0.941 0.653 CB 1.872 93 residues pruned to eliminate duplicates V: 25 69.406 2.504 0.993 0.892 0.958 0.917 CB 2.128 25 residues pruned to eliminate duplicates W: 25 61.792 2.518 0.704 0.915 0.958 0.875 CB 2.168 25 residues pruned to eliminate duplicates X: 25 63.681 2.547 0.681 0.915 1.000 0.917 CB 2.145 25 residues pruned to eliminate duplicates Y: 17 39.396 2.606 0.478 0.882 1.000 0.875 CB 1.850 17 residues pruned to eliminate duplicates Z: 17 36.997 2.155 0.971 0.868 0.938 0.688 CB 1.698 17 residues pruned to eliminate duplicates Z: 24 68.837 2.613 0.874 0.902 0.957 0.870 CA 2.186 24 residues pruned to eliminate duplicates Z: 59 44.634 2.307 0.690 0.515 0.897 0.672 CB 1.652 18 residues pruned to eliminate duplicates Z: 26 61.051 2.524 0.776 0.867 0.960 0.800 CB 2.075 26 residues pruned to eliminate duplicates Z: 33 44.360 2.424 0.845 0.590 0.906 0.688 CB 1.776 Z: 14 35.422 2.355 0.816 0.917 0.923 0.846 CB 1.757 14 residues pruned to eliminate duplicates Z: 23 63.096 2.714 0.574 0.904 1.000 0.955 CA 2.243 23 residues pruned to eliminate duplicates Z: 10 18.133 2.149 0.223 0.890 1.000 1.000 CA 1.654 10 residues pruned to eliminate duplicates Z: 11 23.084 2.047 0.662 0.827 1.000 0.600 CB 1.617 11 residues pruned to eliminate duplicates Z: 14 38.978 2.329 0.875 0.919 1.000 0.846 CB 1.745 14 residues pruned to eliminate duplicates Z: 15 40.105 2.330 0.893 0.917 0.929 0.857 CB 1.847 15 residues pruned to eliminate duplicates Z: 16 37.505 2.173 0.870 0.919 1.000 0.733 CB 1.679 16 residues pruned to eliminate duplicates Z: 26 65.572 2.535 0.709 0.885 1.000 0.800 CB 2.185 26 residues pruned to eliminate duplicates Z: 35 49.341 2.586 0.556 0.683 0.971 0.735 CB 1.830 35 residues pruned to eliminate duplicates Z: 11 23.086 2.068 0.659 0.796 1.000 0.900 CA 1.642 11 residues pruned to eliminate duplicates Z: 122 83.977 2.435 0.728 0.554 0.934 0.653 CB 1.844 119 residues pruned to eliminate duplicates Z: 18 40.918 2.511 0.807 0.859 0.941 0.765 CB 1.710 18 residues pruned to eliminate duplicates Z: 11 16.444 2.060 0.379 0.867 1.000 0.700 CB 1.340 9 residues pruned to eliminate duplicates Z: 11 33.362 2.613 1.079 0.676 0.900 0.700 CB 1.835 11 residues pruned to eliminate duplicates Z: 18 42.511 2.564 0.881 0.872 0.941 0.588 CB 1.656 26 residues pruned to eliminate duplicates Z: 77 73.387 2.475 0.739 0.592 0.934 0.684 CB 1.917 77 residues pruned to eliminate duplicates Z: 10 26.591 2.264 0.561 0.911 1.000 1.000 C 1.778 10 residues pruned to eliminate duplicates Z: 18 42.998 2.560 0.899 0.865 0.941 0.824 CB 1.670 18 residues pruned to eliminate duplicates Z: 9 14.839 2.307 0.195 0.897 1.000 0.750 CB 1.362 9 residues pruned to eliminate duplicates Z: 13 21.165 2.320 0.164 0.733 1.000 0.833 CA 1.835 13 residues pruned to eliminate duplicates Z: 9 21.484 2.392 0.321 0.912 1.000 1.000 CB 1.702 9 residues pruned to eliminate duplicates Z: 10 22.069 2.152 0.546 0.844 1.000 0.778 CA 1.645 10 residues pruned to eliminate duplicates Z: 25 50.828 2.523 0.354 0.917 1.000 0.917 CA 2.143 25 residues pruned to eliminate duplicates Z: 15 41.844 2.296 0.929 0.906 1.000 0.857 CA 1.796 15 residues pruned to eliminate duplicates Z: 18 38.842 2.510 0.598 0.876 1.000 0.824 CB 1.707 18 residues pruned to eliminate duplicates Z: 7 12.635 2.081 0.660 0.720 0.667 0.333 C 1.836 7 residues pruned to eliminate duplicates Z: 10 21.428 2.216 0.402 0.881 1.000 0.889 CB 1.666 10 residues pruned to eliminate duplicates Z: 41 51.389 2.500 0.816 0.571 0.925 0.750 CB 1.805 33 residues pruned to eliminate duplicates Z: 19 38.910 2.445 0.658 0.866 0.944 0.889 CB 1.754 19 residues pruned to eliminate duplicates Z: 12 28.555 2.338 0.791 0.879 0.818 0.818 CB 1.821 12 residues pruned to eliminate duplicates Z: 31 47.653 2.449 0.844 0.657 0.933 0.667 CB 1.784 34 residues pruned to eliminate duplicates Z: 15 44.109 2.391 0.855 0.922 1.000 0.714 CB 1.868 15 residues pruned to eliminate duplicates Z: 10 17.286 2.220 0.310 0.909 1.000 1.000 CB 1.407 10 residues pruned to eliminate duplicates Z: 26 55.358 2.448 0.578 0.896 1.000 0.880 CA 2.052 26 residues pruned to eliminate duplicates Z: 19 28.582 2.448 0.782 0.485 0.944 0.500 CB 1.659 19 residues pruned to eliminate duplicates Z: 10 23.768 2.204 0.452 0.880 1.000 0.889 CB 1.793 10 residues pruned to eliminate duplicates Z: 9 18.538 2.255 0.396 0.849 1.000 0.875 CA 1.543 9 residues pruned to eliminate duplicates Z: 10 21.912 2.193 0.364 0.864 1.000 0.778 CA 1.790 10 residues pruned to eliminate duplicates Z: 31 47.877 2.466 0.785 0.655 0.933 0.567 CA 1.842 31 residues pruned to eliminate duplicates Z: 8 12.499 1.870 0.224 0.766 1.000 0.571 C 1.631 9 residues pruned to eliminate duplicates Z: 17 58.211 2.583 1.121 0.921 1.000 0.812 CB 1.869 26 residues pruned to eliminate duplicates Z: 21 18.652 2.431 0.595 0.391 0.800 0.600 CB 1.509 Z: 31 46.088 2.436 0.774 0.610 0.933 0.633 CB 1.879 32 residues pruned to eliminate duplicates Z: 17 46.765 2.502 0.764 0.951 1.000 1.000 CB 1.825 17 residues pruned to eliminate duplicates Z: 75 55.637 2.528 0.649 0.515 0.878 0.595 CB 1.741 67 residues pruned to eliminate duplicates Z: 17 43.155 2.598 0.664 0.862 1.000 0.750 CB 1.832 17 residues pruned to eliminate duplicates Z: 84 76.290 2.444 0.798 0.583 0.940 0.614 CB 1.872 83 residues pruned to eliminate duplicates Z: 12 34.050 2.404 0.766 0.893 1.000 0.727 CB 1.736 12 residues pruned to eliminate duplicates Z: 16 41.315 2.220 0.935 0.896 0.933 0.733 CA 1.906 16 residues pruned to eliminate duplicates Z: 64 83.933 2.558 0.830 0.698 0.952 0.746 CB 1.980 65 residues pruned to eliminate duplicates Z: 6 7.830 1.842 0.343 0.617 0.800 0.600 CA 1.584 Z: 49 39.318 2.257 0.633 0.546 0.896 0.729 CB 1.643 49 residues pruned to eliminate duplicates Z: 19 36.841 2.471 0.510 0.871 1.000 0.833 CB 1.698 19 residues pruned to eliminate duplicates Z: 10 18.743 2.250 0.262 0.880 1.000 1.000 CB 1.594 10 residues pruned to eliminate duplicates Z: 58 83.555 2.536 0.915 0.697 0.947 0.719 CA 2.009 58 residues pruned to eliminate duplicates Z: 85 77.020 2.471 0.732 0.600 0.940 0.655 CB 1.899 85 residues pruned to eliminate duplicates Z: 17 42.861 2.564 0.804 0.875 0.938 0.750 CB 1.797 17 residues pruned to eliminate duplicates Z: 30 40.450 2.408 0.693 0.626 0.966 0.759 CB 1.695 30 residues pruned to eliminate duplicates Z: 11 24.085 2.059 0.634 0.850 1.000 0.900 CA 1.676 11 residues pruned to eliminate duplicates Z: 31 47.430 2.472 0.802 0.644 0.933 0.667 CB 1.820 30 residues pruned to eliminate duplicates Z: 33 50.476 2.626 0.606 0.697 0.969 0.750 CB 1.825 33 residues pruned to eliminate duplicates Z: 10 24.836 2.232 0.654 0.858 1.000 0.889 CA 1.650 10 residues pruned to eliminate duplicates Z: 101 67.759 2.486 0.743 0.488 0.900 0.620 CB 1.759 101 residues pruned to eliminate duplicates Z: 8 15.578 1.873 0.487 0.830 1.000 1.000 N 1.590 8 residues pruned to eliminate duplicates Z: 11 20.400 2.080 0.496 0.867 1.000 0.800 CB 1.517 11 residues pruned to eliminate duplicates Z: 43 36.047 2.244 0.484 0.573 0.952 0.738 CB 1.634 43 residues pruned to eliminate duplicates Z: 10 18.996 2.116 0.239 0.916 1.000 0.778 CA 1.706 10 residues pruned to eliminate duplicates Z: 36 47.831 2.510 0.666 0.633 0.943 0.686 CB 1.809 36 residues pruned to eliminate duplicates Z: 17 47.144 2.539 1.085 0.880 0.938 0.688 CB 1.721 17 residues pruned to eliminate duplicates Z: 33 44.548 2.462 0.838 0.600 0.875 0.656 CB 1.807 33 residues pruned to eliminate duplicates Z: 43 35.747 2.342 0.822 0.392 0.905 0.500 CB 1.603 43 residues pruned to eliminate duplicates Z: 64 79.860 2.526 0.810 0.669 0.968 0.730 CB 1.945 64 residues pruned to eliminate duplicates Z: 6 17.803 2.257 0.664 0.813 0.800 0.600 CB 2.019 6 residues pruned to eliminate duplicates Z: 31 45.983 2.413 0.762 0.703 0.900 0.733 CB 1.823 31 residues pruned to eliminate duplicates Z: 63 84.953 2.545 0.857 0.676 0.968 0.758 CB 2.006 63 residues pruned to eliminate duplicates Z: 10 25.017 2.325 0.428 0.870 1.000 1.000 CA 1.834 10 residues pruned to eliminate duplicates Z: 7 16.372 2.146 0.317 0.847 1.000 0.667 CB 1.755 7 residues pruned to eliminate duplicates Z: 82 59.954 2.338 0.674 0.559 0.901 0.642 CB 1.783 82 residues pruned to eliminate duplicates Z: 21 23.708 2.428 0.821 0.402 0.850 0.550 CB 1.563 21 residues pruned to eliminate duplicates Z: 82 52.439 2.453 0.713 0.494 0.877 0.617 CB 1.592 82 residues pruned to eliminate duplicates Z: 16 18.188 2.189 0.683 0.507 0.867 0.467 CB 1.460 6 residues pruned to eliminate duplicates Z: 9 26.924 2.338 0.557 0.915 1.000 0.875 CB 1.847 9 residues pruned to eliminate duplicates Z: 72 54.656 2.525 0.743 0.467 0.887 0.648 CB 1.719 72 residues pruned to eliminate duplicates Z: 12 31.435 2.157 1.293 0.656 1.000 0.909 CB 1.657 12 residues pruned to eliminate duplicates Z: 26 18.064 2.364 0.601 0.373 0.720 0.560 CB 1.518 26 residues pruned to eliminate duplicates Z: 65 80.935 2.508 0.811 0.657 0.984 0.672 CB 1.956 65 residues pruned to eliminate duplicates Z: 73 63.827 2.540 0.533 0.618 0.931 0.736 CB 1.857 73 residues pruned to eliminate duplicates Z: 11 24.887 2.043 0.738 0.900 1.000 0.900 CA 1.583 11 residues pruned to eliminate duplicates Z: 10 9.181 2.220 0.444 0.395 0.778 0.444 CB 1.371 10 residues pruned to eliminate duplicates Z: 77 73.383 2.507 0.665 0.611 0.934 0.711 CB 1.944 77 residues pruned to eliminate duplicates Z: 102 59.962 2.443 0.715 0.460 0.861 0.604 CB 1.721 102 residues pruned to eliminate duplicates Z: 33 43.189 2.457 0.749 0.621 0.875 0.656 CB 1.811 33 residues pruned to eliminate duplicates Z: 25 50.786 2.491 0.466 0.882 1.000 0.875 CA 2.054 25 residues pruned to eliminate duplicates Z: 70 43.101 2.378 0.690 0.437 0.826 0.638 CB 1.668 70 residues pruned to eliminate duplicates Z: 41 30.799 2.364 0.657 0.435 0.850 0.575 CB 1.565 41 residues pruned to eliminate duplicates Z: 83 74.720 2.468 0.657 0.595 0.963 0.671 CB 1.913 83 residues pruned to eliminate duplicates Z: 16 26.251 2.147 0.637 0.879 0.933 0.667 CB 1.498 16 residues pruned to eliminate duplicates Z: 10 17.700 2.214 0.243 0.827 1.000 1.000 CA 1.615 10 residues pruned to eliminate duplicates Z: 8 16.097 1.973 0.621 0.912 1.000 1.000 CB 1.347 8 residues pruned to eliminate duplicates Z: 7 14.984 2.099 0.251 0.861 1.000 0.833 CA 1.711 7 residues pruned to eliminate duplicates Z: 44 40.164 2.299 0.585 0.567 0.953 0.651 CB 1.653 44 residues pruned to eliminate duplicates Z: 7 11.352 1.931 0.246 0.828 1.000 0.667 CA 1.451 7 residues pruned to eliminate duplicates Z: 18 33.159 2.508 0.636 0.857 0.941 0.824 CB 1.535 18 residues pruned to eliminate duplicates Z: 7 9.008 2.098 0.012 0.765 1.000 0.833 CB 1.369 7 residues pruned to eliminate duplicates Z: 35 33.266 2.363 0.659 0.554 0.853 0.588 CB 1.618 35 residues pruned to eliminate duplicates Z: 7 8.522 2.046 0.408 0.626 0.833 0.333 CA 1.287 7 residues pruned to eliminate duplicates Z: 28 42.705 2.457 1.070 0.473 0.926 0.444 CB 1.793 28 residues pruned to eliminate duplicates Z: 33 36.824 2.293 0.821 0.551 0.938 0.750 CB 1.581 31 residues pruned to eliminate duplicates Z: 6 7.166 1.986 0.192 0.448 1.000 0.600 CA 1.428 Z: 38 28.535 2.324 0.649 0.407 0.865 0.514 CB 1.560 38 residues pruned to eliminate duplicates Z: 35 44.818 2.516 0.567 0.667 0.912 0.706 CB 1.832 35 residues pruned to eliminate duplicates Z: 64 71.484 2.535 0.706 0.649 0.937 0.683 CB 1.935 64 residues pruned to eliminate duplicates Z: 32 37.825 2.362 0.785 0.609 0.839 0.548 CB 1.733 32 residues pruned to eliminate duplicates Z: 77 83.512 2.497 0.823 0.623 0.961 0.579 CB 1.951 77 residues pruned to eliminate duplicates Z: 33 50.015 2.412 0.907 0.642 0.969 0.625 CB 1.738 32 residues pruned to eliminate duplicates Z: 10 21.571 2.163 0.459 0.870 1.000 0.556 CA 1.664 10 residues pruned to eliminate duplicates Z: 27 63.407 2.465 0.801 0.848 1.000 0.885 CA 2.077 27 residues pruned to eliminate duplicates Z: 26 62.954 2.478 0.745 0.895 1.000 0.920 CB 2.087 26 residues pruned to eliminate duplicates Z: 38 33.095 2.157 0.753 0.595 0.865 0.595 CB 1.519 44 residues pruned to eliminate duplicates Z: 36 43.856 2.546 0.668 0.529 0.914 0.629 CB 1.855 36 residues pruned to eliminate duplicates Z: 88 92.259 2.561 0.756 0.671 0.954 0.724 CB 1.968 64 residues pruned to eliminate duplicates Z: 16 42.520 2.268 1.076 0.913 0.933 0.800 CB 1.768 16 residues pruned to eliminate duplicates Z: 28 18.717 2.036 0.517 0.433 0.852 0.667 CB 1.467 28 residues pruned to eliminate duplicates Z: 15 23.319 2.151 1.005 0.544 0.929 0.714 CB 1.490 15 residues pruned to eliminate duplicates Z: 33 51.336 2.437 0.988 0.619 0.938 0.719 CB 1.786 33 residues pruned to eliminate duplicates Z: 6 5.280 1.583 0.358 0.645 1.000 0.400 CB 0.960 6 residues pruned to eliminate duplicates Z: 39 43.003 2.468 0.585 0.606 0.921 0.605 CB 1.751 39 residues pruned to eliminate duplicates Z: 30 45.067 2.493 0.838 0.662 0.862 0.724 CB 1.824 30 residues pruned to eliminate duplicates Z: 26 57.113 2.409 0.750 0.897 0.960 0.720 CB 2.020 26 residues pruned to eliminate duplicates Z: 75 38.352 2.314 0.715 0.414 0.824 0.527 CB 1.492 75 residues pruned to eliminate duplicates Z: 8 8.434 1.823 0.402 0.663 0.857 0.571 CB 1.251 Z: 29 48.912 2.522 0.390 0.841 0.964 0.893 CA 2.041 29 residues pruned to eliminate duplicates Z: 19 31.420 2.428 0.367 0.833 1.000 0.778 CB 1.673 19 residues pruned to eliminate duplicates Z: 68 82.912 2.542 0.823 0.633 0.955 0.746 CB 2.020 68 residues pruned to eliminate duplicates Z: 8 15.491 2.031 0.486 0.857 0.857 0.571 CB 1.668 8 residues pruned to eliminate duplicates Z: 16 46.478 2.237 1.012 0.901 1.000 0.933 CA 1.904 17 residues pruned to eliminate duplicates Z: 32 49.219 2.493 0.869 0.622 0.935 0.677 CB 1.807 32 residues pruned to eliminate duplicates Z: 16 30.943 2.225 0.819 0.886 0.933 0.800 CB 1.526 16 residues pruned to eliminate duplicates Z: 45 37.857 2.522 0.607 0.505 0.841 0.682 CB 1.666 45 residues pruned to eliminate duplicates Z: 15 42.308 2.282 1.007 0.901 1.000 0.714 CB 1.761 15 residues pruned to eliminate duplicates Z: 36 40.145 2.317 0.744 0.577 0.914 0.629 CB 1.705 37 residues pruned to eliminate duplicates Z: 80 77.996 2.478 0.794 0.610 0.937 0.684 CB 1.898 80 residues pruned to eliminate duplicates Z: 80 71.755 2.408 0.775 0.580 0.924 0.633 CB 1.892 80 residues pruned to eliminate duplicates Z: 26 74.581 2.607 0.955 0.869 1.000 0.880 CA 2.138 26 residues pruned to eliminate duplicates Z: 32 43.132 2.517 0.637 0.619 0.903 0.645 CB 1.859 32 residues pruned to eliminate duplicates Z: 10 2.648 1.488 0.108 0.239 0.667 0.333 CA 1.087 10 residues pruned to eliminate duplicates Z: 109 94.244 2.543 0.760 0.617 0.954 0.713 CB 1.902 109 residues pruned to eliminate duplicates Z: 33 46.466 2.441 0.883 0.625 0.906 0.625 CB 1.753 34 residues pruned to eliminate duplicates Z: 12 33.881 2.518 0.943 0.657 1.000 0.818 CB 1.804 12 residues pruned to eliminate duplicates Z: 11 20.421 2.037 0.355 0.894 1.000 0.800 CA 1.678 11 residues pruned to eliminate duplicates Z: 86 70.465 2.418 0.767 0.538 0.929 0.624 CB 1.854 86 residues pruned to eliminate duplicates Z: 7 14.044 1.876 0.528 0.790 1.000 1.000 CA 1.550 7 residues pruned to eliminate duplicates Z: 8 14.262 2.114 0.410 0.888 1.000 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 85 71.111 2.438 0.623 0.574 0.952 0.607 CB 1.917 85 residues pruned to eliminate duplicates Z: 61 85.498 2.580 0.785 0.690 0.983 0.767 CB 2.049 61 residues pruned to eliminate duplicates Z: 15 24.671 1.954 0.648 0.869 1.000 0.786 CB 1.495 15 residues pruned to eliminate duplicates Z: 41 27.159 2.445 0.619 0.357 0.800 0.475 CB 1.581 41 residues pruned to eliminate duplicates Z: 32 48.789 2.470 0.893 0.637 0.935 0.710 CB 1.762 32 residues pruned to eliminate duplicates Z: 20 14.037 2.013 0.385 0.451 0.842 0.632 CB 1.443 20 residues pruned to eliminate duplicates Z: 73 79.887 2.483 0.894 0.588 0.958 0.681 CB 1.921 73 residues pruned to eliminate duplicates Z: 8 14.017 2.088 0.885 0.470 0.857 0.714 CB 1.620 8 residues pruned to eliminate duplicates Z: 8 8.711 1.991 0.209 0.763 0.714 0.714 CA 1.516 8 residues pruned to eliminate duplicates Z: 10 8.703 1.739 0.630 0.402 0.889 0.444 CB 1.277 8 residues pruned to eliminate duplicates Z: 52 74.147 2.537 0.819 0.667 0.961 0.784 CB 2.007 52 residues pruned to eliminate duplicates Z: 8 4.386 1.675 0.157 0.398 0.857 0.571 CA 1.111 7 residues pruned to eliminate duplicates Z: 10 24.785 2.158 0.716 0.880 1.000 0.667 CB 1.616 11 residues pruned to eliminate duplicates Z: 64 82.433 2.544 0.815 0.661 0.952 0.746 CB 2.034 64 residues pruned to eliminate duplicates Z: 41 22.552 2.302 0.521 0.375 0.750 0.425 CB 1.553 41 residues pruned to eliminate duplicates Z: 14 19.915 2.114 0.191 0.896 1.000 0.923 CA 1.571 14 residues pruned to eliminate duplicates Z: 7 7.286 1.714 0.682 0.448 0.833 0.500 CB 1.306 Z: 34 52.944 2.605 0.699 0.672 0.970 0.697 CB 1.832 34 residues pruned to eliminate duplicates Z: 75 51.603 2.435 0.643 0.487 0.905 0.608 CB 1.677 75 residues pruned to eliminate duplicates Z: 8 14.465 1.897 0.559 0.717 1.000 0.714 CA 1.519 8 residues pruned to eliminate duplicates Z: 19 24.097 2.213 0.799 0.499 0.944 0.722 CB 1.512 19 residues pruned to eliminate duplicates Z: 22 25.362 2.199 0.527 0.550 0.952 0.619 CB 1.647 22 residues pruned to eliminate duplicates Z: 8 12.061 1.988 0.322 0.870 1.000 0.857 CB 1.266 8 residues pruned to eliminate duplicates 6 1.959 1.526 0.278 0.223 0.600 0.600 CB 1.036 ? Z: 109 55.574 2.280 0.730 0.481 0.852 0.565 CB 1.622 120 residues pruned to eliminate duplicates Z: 73 76.389 2.445 0.833 0.635 0.931 0.653 CB 1.901 73 residues pruned to eliminate duplicates Z: 7 7.429 1.737 0.098 0.716 1.000 1.000 CA 1.308 7 residues pruned to eliminate duplicates Z: 15 10.145 2.077 0.630 0.355 0.643 0.571 CB 1.457 15 residues pruned to eliminate duplicates Z: 7 12.315 1.807 0.777 0.780 1.000 0.833 CB 1.223 Z: 7 7.571 1.896 0.734 0.756 0.667 0.667 CA 1.123 7 residues pruned to eliminate duplicates Z: 8 8.564 1.932 0.544 0.517 0.714 0.571 CB 1.494 10 residues pruned to eliminate duplicates Z: 8 10.065 1.918 0.668 0.522 0.857 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 31 46.444 2.482 0.820 0.606 0.967 0.700 CB 1.756 31 residues pruned to eliminate duplicates Z: 9 13.887 1.981 0.680 0.868 1.000 0.875 CB 1.078 9 residues pruned to eliminate duplicates Z: 73 77.501 2.496 0.795 0.615 0.931 0.708 CB 1.965 73 residues pruned to eliminate duplicates Z: 63 87.274 2.571 0.847 0.700 0.952 0.726 CB 2.045 63 residues pruned to eliminate duplicates Z: 76 81.075 2.497 0.810 0.606 0.947 0.653 CB 1.978 76 residues pruned to eliminate duplicates Z: 58 74.276 2.510 0.764 0.697 0.930 0.789 CA 1.996 58 residues pruned to eliminate duplicates Z: 42 30.006 2.295 0.751 0.400 0.854 0.512 CB 1.518 42 residues pruned to eliminate duplicates Z: 6 10.495 2.183 0.581 0.553 1.000 0.400 CB 1.291 6 residues pruned to eliminate duplicates Z: 35 41.934 2.346 0.824 0.615 0.912 0.647 CB 1.654 33 residues pruned to eliminate duplicates Z: 40 33.121 2.187 0.589 0.513 0.897 0.615 CB 1.678 42 residues pruned to eliminate duplicates Z: 123 91.083 2.529 0.698 0.586 0.943 0.607 CB 1.876 123 residues pruned to eliminate duplicates Z: 81 67.642 2.390 0.761 0.555 0.913 0.650 CB 1.867 81 residues pruned to eliminate duplicates Z: 25 21.239 2.168 0.646 0.396 0.833 0.542 CB 1.627 25 residues pruned to eliminate duplicates Z: 6 10.013 1.802 0.370 0.782 1.000 0.600 C 1.415 Z: 6 7.180 1.562 0.354 0.804 1.000 0.600 CA 1.164 6 residues pruned to eliminate duplicates Z: 7 7.911 1.856 1.085 0.505 0.833 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 85 79.138 2.419 0.784 0.609 0.964 0.643 CB 1.871 85 residues pruned to eliminate duplicates Z: 47 57.304 2.562 0.826 0.612 0.935 0.717 CB 1.737 47 residues pruned to eliminate duplicates Z: 82 72.429 2.450 0.682 0.610 0.926 0.642 CB 1.900 82 residues pruned to eliminate duplicates Z: 20 40.643 2.396 0.837 0.814 1.000 0.842 CB 1.612 20 residues pruned to eliminate duplicates Z: 14 18.265 2.053 0.293 0.828 0.923 0.846 CB 1.557 14 residues pruned to eliminate duplicates Z: 51 37.541 2.237 0.802 0.455 0.880 0.540 CB 1.568 54 residues pruned to eliminate duplicates Z: 17 11.695 1.710 0.455 0.542 0.938 0.375 CB 1.202 26 residues pruned to eliminate duplicates Z: 7 13.208 1.897 0.349 0.787 1.000 0.667 CA 1.637 7 residues pruned to eliminate duplicates Z: 12 22.101 1.967 0.685 0.809 1.000 0.909 CA 1.536 12 residues pruned to eliminate duplicates Z: 41 49.791 2.541 0.672 0.549 0.925 0.675 CB 1.909 41 residues pruned to eliminate duplicates Z: 8 7.129 1.854 0.077 0.785 0.857 0.571 CB 1.225 8 residues pruned to eliminate duplicates Z: 11 9.291 1.926 0.697 0.594 0.800 0.600 CB 1.027 11 residues pruned to eliminate duplicates Z: 77 76.546 2.497 0.734 0.606 0.947 0.684 CB 1.935 77 residues pruned to eliminate duplicates Z: 34 43.377 2.359 1.004 0.614 0.879 0.606 CB 1.631 34 residues pruned to eliminate duplicates Z: 9 9.284 1.816 0.463 0.616 1.000 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 16 23.684 2.287 0.675 0.518 0.933 0.400 CB 1.681 16 residues pruned to eliminate duplicates Z: 61 56.622 2.491 0.850 0.535 0.900 0.600 CB 1.704 61 residues pruned to eliminate duplicates Z: 6 8.716 1.726 0.597 0.661 1.000 0.600 CB 1.218 Z: 18 14.985 2.077 0.777 0.420 0.706 0.529 CB 1.517 18 residues pruned to eliminate duplicates Z: 79 75.486 2.464 0.685 0.629 0.936 0.679 CB 1.949 79 residues pruned to eliminate duplicates Z: 6 6.970 1.484 1.548 0.628 0.800 0.600 N 0.914 6 residues pruned to eliminate duplicates Z: 12 4.418 1.679 0.314 0.490 0.636 0.455 CB 0.958 Z: 77 74.414 2.477 0.717 0.623 0.934 0.737 CB 1.913 77 residues pruned to eliminate duplicates Z: 16 37.378 2.490 0.629 0.840 0.933 0.933 CB 1.902 16 residues pruned to eliminate duplicates Z: 7 4.328 1.576 0.218 0.630 1.000 0.833 CB 0.814 Z: 6 9.723 1.819 0.995 0.462 1.000 1.000 CB 1.245 6 residues pruned to eliminate duplicates Z: 16 17.287 2.279 0.609 0.531 0.867 0.533 CB 1.363 16 residues pruned to eliminate duplicates Z: 41 51.777 2.560 0.691 0.619 0.925 0.725 CB 1.827 47 residues pruned to eliminate duplicates Z: 53 46.485 2.468 0.655 0.547 0.885 0.692 CB 1.703 53 residues pruned to eliminate duplicates Z: 34 45.746 2.320 0.765 0.596 0.970 0.727 CB 1.831 34 residues pruned to eliminate duplicates Z: 12 14.387 2.235 0.715 0.357 0.818 0.636 CB 1.614 12 residues pruned to eliminate duplicates Z: 19 18.616 2.090 0.814 0.457 0.778 0.444 CA 1.555 19 residues pruned to eliminate duplicates Z: 19 15.051 1.935 0.441 0.423 0.944 0.556 CB 1.459 19 residues pruned to eliminate duplicates Z: 16 50.962 2.606 0.972 0.945 1.000 0.800 CB 1.772 16 residues pruned to eliminate duplicates Z: 11 10.309 1.743 0.498 0.838 0.900 0.900 CB 1.037 11 residues pruned to eliminate duplicates Z: 8 4.051 1.781 0.178 0.470 0.571 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 33 48.179 2.398 1.029 0.607 0.938 0.562 CB 1.686 33 residues pruned to eliminate duplicates Z: 107 95.682 2.487 0.870 0.617 0.962 0.698 CB 1.859 107 residues pruned to eliminate duplicates Z: 6 6.042 1.876 -0.255 0.840 1.000 0.800 CB 1.443 Z: 12 7.175 1.809 0.297 0.379 0.909 0.455 CB 1.154 12 residues pruned to eliminate duplicates Z: 7 9.361 1.958 0.401 0.636 1.000 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 56 34.917 2.187 0.628 0.520 0.909 0.709 CB 1.426 56 residues pruned to eliminate duplicates Z: 22 24.345 2.511 0.333 0.499 0.905 0.762 CB 1.757 22 residues pruned to eliminate duplicates Z: 80 51.134 2.415 0.743 0.492 0.835 0.532 CB 1.649 80 residues pruned to eliminate duplicates Z: 83 62.821 2.396 0.728 0.572 0.854 0.585 CB 1.831 83 residues pruned to eliminate duplicates Z: 13 12.295 2.134 0.497 0.460 0.750 0.500 CB 1.544 13 residues pruned to eliminate duplicates Z: 33 52.767 2.608 0.731 0.691 0.938 0.750 CB 1.851 33 residues pruned to eliminate duplicates Z: 8 10.516 2.265 -0.224 0.874 1.000 1.000 CB 1.646 8 residues pruned to eliminate duplicates Z: 7 5.404 1.882 0.357 0.678 0.667 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 56 78.609 2.539 0.818 0.684 0.982 0.709 CA 1.975 56 residues pruned to eliminate duplicates Z: 16 31.805 2.452 0.828 0.587 1.000 0.733 CB 1.685 22 residues pruned to eliminate duplicates Z: 35 25.889 2.428 0.615 0.346 0.853 0.500 CB 1.569 35 residues pruned to eliminate duplicates Z: 26 25.202 2.288 0.725 0.364 0.880 0.560 CB 1.680 26 residues pruned to eliminate duplicates Z: 54 54.268 2.526 0.744 0.585 0.906 0.660 CB 1.721 54 residues pruned to eliminate duplicates Z: 6 5.452 2.090 0.306 0.803 0.800 0.800 CB 0.857 6 residues pruned to eliminate duplicates Z: 22 21.454 2.148 0.648 0.405 0.905 0.619 CA 1.615 22 residues pruned to eliminate duplicates Z: 37 62.228 2.562 0.817 0.662 0.944 0.722 CB 2.030 37 residues pruned to eliminate duplicates Z: 150 92.938 2.488 0.795 0.566 0.906 0.651 CB 1.765 150 residues pruned to eliminate duplicates Z: 38 37.764 2.501 0.482 0.611 0.892 0.649 CB 1.690 38 residues pruned to eliminate duplicates Z: 8 17.685 2.123 0.647 0.888 1.000 0.857 CB 1.377 8 residues pruned to eliminate duplicates Z: 21 16.733 2.109 0.495 0.431 0.850 0.500 CB 1.501 21 residues pruned to eliminate duplicates Z: 55 52.066 2.431 0.746 0.514 0.907 0.611 CB 1.814 55 residues pruned to eliminate duplicates Z: 6 9.809 1.840 0.685 0.609 1.000 0.800 CB 1.276 Z: 119 92.849 2.514 0.754 0.616 0.932 0.720 CB 1.863 125 residues pruned to eliminate duplicates Z: 10 15.249 1.943 0.901 0.618 0.889 0.667 CB 1.384 10 residues pruned to eliminate duplicates Z: 14 11.255 2.034 0.362 0.444 0.846 0.615 CB 1.411 14 residues pruned to eliminate duplicates Z: 6 3.121 1.629 -0.012 0.553 1.000 0.600 CB 0.823 Z: 58 87.071 2.562 0.874 0.721 0.965 0.842 CA 2.039 58 residues pruned to eliminate duplicates Z: 10 7.229 1.700 0.678 0.577 0.778 0.444 CB 1.008 10 residues pruned to eliminate duplicates Z: 10 5.867 1.689 0.130 0.362 0.889 0.333 CA 1.336 10 residues pruned to eliminate duplicates Z: 61 56.830 2.437 0.723 0.544 0.867 0.683 CB 1.931 61 residues pruned to eliminate duplicates Z: 11 19.393 2.094 0.243 0.895 1.000 0.900 CB 1.690 11 residues pruned to eliminate duplicates Z: 7 4.153 2.045 0.503 0.200 0.667 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 33 44.497 2.447 0.798 0.611 0.938 0.656 CB 1.717 33 residues pruned to eliminate duplicates Z: 8 7.838 1.933 0.495 0.633 0.714 0.429 CB 1.266 8 residues pruned to eliminate duplicates Z: 30 35.619 2.462 0.454 0.648 0.897 0.483 CB 1.795 30 residues pruned to eliminate duplicates Z: 15 28.818 2.306 1.067 0.587 0.857 0.643 CA 1.734 15 residues pruned to eliminate duplicates Z: 27 45.733 2.516 0.986 0.538 0.885 0.654 CA 1.955 27 residues pruned to eliminate duplicates Z: 11 18.343 2.190 1.152 0.374 0.800 0.700 CB 1.760 Z: 59 47.591 2.395 0.661 0.513 0.897 0.638 CB 1.729 59 residues pruned to eliminate duplicates Z: 11 19.701 2.126 0.488 0.856 1.000 0.700 CB 1.453 11 residues pruned to eliminate duplicates Z: 23 34.145 2.307 0.913 0.518 0.909 0.591 CB 1.784 34 residues pruned to eliminate duplicates Z: 6 3.793 1.457 0.138 0.805 1.000 1.000 N 0.784 Z: 30 54.342 2.554 0.969 0.642 0.931 0.690 CB 1.887 30 residues pruned to eliminate duplicates Z: 103 84.846 2.505 0.737 0.590 0.941 0.657 CB 1.883 103 residues pruned to eliminate duplicates Z: 25 57.452 2.384 0.853 0.829 1.000 0.708 CB 1.998 25 residues pruned to eliminate duplicates Z: 22 13.874 2.048 0.472 0.490 0.810 0.619 CB 1.252 22 residues pruned to eliminate duplicates Z: 6 5.323 1.456 0.390 0.591 1.000 0.800 N 1.078 Z: 16 24.719 2.229 0.600 0.534 1.000 0.600 CA 1.730 16 residues pruned to eliminate duplicates Z: 36 40.058 2.369 0.682 0.571 0.914 0.600 CB 1.736 43 residues pruned to eliminate duplicates Z: 9 5.532 1.493 0.456 0.482 0.750 0.500 O 1.222 9 residues pruned to eliminate duplicates Z: 10 9.577 1.971 0.184 0.659 0.778 0.778 CA 1.519 10 residues pruned to eliminate duplicates Z: 8 10.574 2.150 0.290 0.443 0.857 0.571 CB 1.782 Z: 18 26.233 2.018 0.678 0.928 0.941 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 9 5.515 1.561 0.228 0.570 0.875 0.625 CB 1.087 Z: 10 23.631 2.229 0.666 0.914 1.000 0.889 CB 1.500 10 residues pruned to eliminate duplicates Z: 7 6.441 1.956 0.216 0.820 0.667 0.333 CB 1.256 7 residues pruned to eliminate duplicates Z: 22 35.008 2.431 0.792 0.537 0.905 0.667 CB 1.868 22 residues pruned to eliminate duplicates Z: 75 80.758 2.526 0.775 0.582 0.959 0.676 CB 2.017 75 residues pruned to eliminate duplicates Z: 18 13.175 2.060 0.716 0.442 0.647 0.353 CB 1.483 27 residues pruned to eliminate duplicates Z: 71 37.728 2.299 0.557 0.392 0.871 0.529 CB 1.620 71 residues pruned to eliminate duplicates Z: 7 2.506 1.604 -0.026 0.464 0.833 0.500 CB 0.815 4 residues pruned to eliminate duplicates Z: 36 63.287 2.461 0.967 0.691 0.971 0.771 CA 1.909 36 residues pruned to eliminate duplicates Z: 7 8.088 1.621 0.861 0.706 1.000 0.833 CA 0.907 7 residues pruned to eliminate duplicates Z: 8 8.987 1.703 1.045 0.441 0.714 0.714 CB 1.451 8 residues pruned to eliminate duplicates Z: 6 2.722 1.494 0.026 0.454 1.000 1.000 CB 0.833 Z: 36 63.477 2.380 0.939 0.721 0.943 0.714 CB 2.020 36 residues pruned to eliminate duplicates Z: 15 9.851 1.739 0.622 0.534 0.929 0.571 CB 0.972 Using tripeptides from previous cycle as seeds Z: 18 43.297 2.551 0.900 0.862 0.941 0.706 CB 1.690 18 residues pruned to eliminate duplicates Z: 48 52.436 2.440 0.797 0.592 0.957 0.638 CB 1.668 48 residues pruned to eliminate duplicates Z: 41 48.325 2.533 0.619 0.614 0.950 0.725 CB 1.760 41 residues pruned to eliminate duplicates Z: 142 90.716 2.495 0.729 0.557 0.936 0.645 CB 1.790 79 residues pruned to eliminate duplicates Z: 7 6.650 2.009 0.219 0.422 1.000 0.667 CB 1.202 7 residues pruned to eliminate duplicates Z: 86 59.734 2.503 0.643 0.512 0.906 0.671 CB 1.718 86 residues pruned to eliminate duplicates Z: 60 47.320 2.545 0.743 0.490 0.847 0.644 CB 1.656 60 residues pruned to eliminate duplicates Z: 48 26.417 2.290 0.585 0.385 0.830 0.511 CB 1.446 48 residues pruned to eliminate duplicates Z: 22 25.249 2.410 0.835 0.469 0.905 0.429 CB 1.421 22 residues pruned to eliminate duplicates Z: 8 8.173 2.162 -0.069 0.484 1.000 0.429 CA 1.559 8 residues pruned to eliminate duplicates Z: 83 68.994 2.454 0.675 0.592 0.927 0.695 CB 1.832 83 residues pruned to eliminate duplicates Z: 73 78.303 2.484 0.813 0.614 0.958 0.611 CB 1.920 73 residues pruned to eliminate duplicates Z: 60 76.850 2.524 0.822 0.661 0.949 0.661 CB 1.975 60 residues pruned to eliminate duplicates Z: 63 81.359 2.570 0.717 0.683 0.984 0.774 CB 2.012 63 residues pruned to eliminate duplicates Z: 76 89.606 2.539 0.886 0.641 0.947 0.760 CB 2.001 76 residues pruned to eliminate duplicates Z: 64 86.184 2.563 0.852 0.676 0.968 0.683 CB 2.009 64 residues pruned to eliminate duplicates Z: 76 76.849 2.533 0.717 0.617 0.920 0.707 CB 1.985 76 residues pruned to eliminate duplicates Z: 65 74.443 2.536 0.758 0.652 0.938 0.734 CB 1.932 65 residues pruned to eliminate duplicates Z: 64 81.428 2.561 0.784 0.657 0.968 0.683 CB 2.004 64 residues pruned to eliminate duplicates Z: 63 74.611 2.557 0.629 0.663 0.968 0.726 CB 2.022 63 residues pruned to eliminate duplicates Z: 85 73.269 2.444 0.772 0.585 0.929 0.619 CB 1.832 85 residues pruned to eliminate duplicates Z: 77 75.746 2.488 0.784 0.633 0.895 0.658 CB 1.931 77 residues pruned to eliminate duplicates Z: 42 41.050 2.295 0.617 0.602 0.854 0.537 CB 1.837 51 residues pruned to eliminate duplicates Z: 77 66.136 2.419 0.635 0.612 0.934 0.645 CB 1.847 77 residues pruned to eliminate duplicates Z: 77 72.015 2.484 0.701 0.607 0.934 0.684 CB 1.891 77 residues pruned to eliminate duplicates Z: 85 68.285 2.425 0.739 0.567 0.905 0.619 CB 1.830 85 residues pruned to eliminate duplicates Z: 64 79.095 2.528 0.776 0.682 0.937 0.730 CB 2.006 64 residues pruned to eliminate duplicates Z: 115 91.315 2.532 0.710 0.592 0.947 0.711 CB 1.911 115 residues pruned to eliminate duplicates Z: 58 75.618 2.581 0.705 0.681 0.947 0.772 CB 2.034 58 residues pruned to eliminate duplicates Z: 78 72.070 2.446 0.740 0.609 0.922 0.701 CB 1.888 78 residues pruned to eliminate duplicates Z: 72 61.754 2.483 0.528 0.606 0.930 0.690 CB 1.878 72 residues pruned to eliminate duplicates Z: 55 71.605 2.596 0.640 0.658 0.944 0.741 CB 2.093 55 residues pruned to eliminate duplicates Z: 76 77.878 2.530 0.780 0.591 0.920 0.720 CB 1.989 76 residues pruned to eliminate duplicates Z: 58 72.719 2.558 0.674 0.690 0.947 0.772 CB 1.995 58 residues pruned to eliminate duplicates Z: 57 76.662 2.578 0.780 0.684 0.929 0.732 CB 2.031 57 residues pruned to eliminate duplicates Z: 77 74.695 2.515 0.747 0.608 0.908 0.750 CB 1.939 77 residues pruned to eliminate duplicates Z: 65 79.669 2.524 0.790 0.674 0.953 0.719 CB 1.970 65 residues pruned to eliminate duplicates Z: 24 63.445 2.643 0.640 0.905 1.000 0.913 CB 2.173 24 residues pruned to eliminate duplicates Z: 37 61.709 2.490 0.929 0.645 0.944 0.694 CA 1.980 37 residues pruned to eliminate duplicates Z: 77 62.737 2.404 0.700 0.576 0.895 0.658 CB 1.829 77 residues pruned to eliminate duplicates Z: 56 81.124 2.587 0.767 0.690 0.982 0.764 CB 2.048 56 residues pruned to eliminate duplicates Z: 64 86.424 2.524 0.885 0.683 0.968 0.778 CB 1.999 64 residues pruned to eliminate duplicates Z: 26 71.392 2.606 0.890 0.855 1.000 0.760 CA 2.140 26 residues pruned to eliminate duplicates Z: 98 90.866 2.543 0.858 0.642 0.907 0.691 CB 1.884 64 residues pruned to eliminate duplicates Z: 25 66.882 2.559 0.892 0.910 0.958 0.875 CA 2.086 25 residues pruned to eliminate duplicates Z: 60 79.366 2.528 0.912 0.671 0.932 0.763 CB 1.958 60 residues pruned to eliminate duplicates Z: 77 86.077 2.499 0.960 0.636 0.908 0.724 CB 1.955 77 residues pruned to eliminate duplicates Z: 72 77.433 2.504 0.860 0.628 0.915 0.690 CB 1.910 72 residues pruned to eliminate duplicates Z: 61 75.462 2.481 0.902 0.641 0.950 0.683 CB 1.905 61 residues pruned to eliminate duplicates Z: 119 91.979 2.486 0.803 0.588 0.941 0.703 CB 1.846 119 residues pruned to eliminate duplicates Z: 6 8.771 1.691 0.832 0.474 1.000 0.800 C 1.301 Z: 11 20.125 2.297 0.484 0.648 0.900 0.700 CA 1.808 11 residues pruned to eliminate duplicates Z: 78 74.245 2.470 0.813 0.588 0.909 0.714 CB 1.911 84 residues pruned to eliminate duplicates Z: 59 80.798 2.580 0.873 0.689 0.914 0.741 CA 2.021 59 residues pruned to eliminate duplicates Z: 64 79.112 2.570 0.751 0.641 0.952 0.746 CA 2.039 64 residues pruned to eliminate duplicates Z: 86 77.554 2.449 0.758 0.570 0.941 0.635 CB 1.940 86 residues pruned to eliminate duplicates Z: 58 77.223 2.560 0.739 0.698 0.965 0.772 CA 1.988 58 residues pruned to eliminate duplicates Z: 109 77.613 2.477 0.662 0.569 0.907 0.630 CB 1.869 36 residues pruned to eliminate duplicates Z: 11 17.081 2.078 0.179 0.852 1.000 0.800 CA 1.631 11 residues pruned to eliminate duplicates Z: 58 76.321 2.536 0.847 0.662 0.930 0.684 CA 1.998 53 residues pruned to eliminate duplicates Z: 14 22.900 2.237 0.332 0.726 1.000 0.692 CA 1.738 Z: 6 5.624 1.787 0.218 0.568 0.800 0.600 CA 1.353 6 residues pruned to eliminate duplicates Z: 95 85.465 2.572 0.680 0.638 0.926 0.734 CB 1.936 109 residues pruned to eliminate duplicates Z: 76 75.386 2.482 0.783 0.597 0.933 0.693 CB 1.920 76 residues pruned to eliminate duplicates Z: 84 87.649 2.473 0.861 0.614 0.964 0.675 CB 1.946 84 residues pruned to eliminate duplicates Z: 90 72.564 2.385 0.799 0.579 0.899 0.607 CB 1.847 90 residues pruned to eliminate duplicates Z: 75 78.879 2.520 0.739 0.602 0.946 0.649 CB 2.008 75 residues pruned to eliminate duplicates Z: 77 80.333 2.510 0.841 0.598 0.921 0.645 CB 1.972 71 residues pruned to eliminate duplicates Z: 6 5.985 1.910 0.450 0.329 0.800 0.400 CA 1.456 6 residues pruned to eliminate duplicates Z: 71 81.067 2.512 0.814 0.627 0.957 0.657 CB 1.972 71 residues pruned to eliminate duplicates Z: 80 71.815 2.425 0.740 0.595 0.937 0.608 CB 1.866 80 residues pruned to eliminate duplicates Z: 77 87.966 2.499 0.927 0.610 0.987 0.658 CB 1.912 77 residues pruned to eliminate duplicates Z: 22 17.773 2.022 0.765 0.388 0.857 0.333 CB 1.428 22 residues pruned to eliminate duplicates Z: 86 80.517 2.448 0.804 0.595 0.953 0.659 CB 1.896 86 residues pruned to eliminate duplicates Z: 6 4.682 1.498 0.700 0.344 1.000 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 90 72.876 2.364 0.754 0.588 0.933 0.629 CB 1.835 90 residues pruned to eliminate duplicates Z: 23 20.489 2.010 0.719 0.401 0.955 0.500 CB 1.469 23 residues pruned to eliminate duplicates Z: 84 77.651 2.473 0.727 0.586 0.952 0.627 CB 1.931 84 residues pruned to eliminate duplicates Z: 6 6.683 1.810 0.745 0.316 0.800 0.800 C 1.451 Z: 6 6.698 1.739 0.534 0.400 1.000 0.600 CA 1.248 5 residues pruned to eliminate duplicates Z: 6 3.919 1.526 0.675 0.219 0.800 0.600 O 1.193 Z: 6 4.391 1.668 0.412 0.385 0.800 0.600 CA 1.177 6 residues pruned to eliminate duplicates Z: 34 41.126 2.562 0.599 0.621 0.909 0.818 CB 1.715 40 residues pruned to eliminate duplicates Z: 37 51.115 2.539 0.687 0.638 0.972 0.694 CB 1.797 44 residues pruned to eliminate duplicates Z: 79 51.718 2.499 0.670 0.473 0.859 0.603 CB 1.679 79 residues pruned to eliminate duplicates Z: 35 46.981 2.644 0.546 0.633 0.912 0.618 CB 1.908 35 residues pruned to eliminate duplicates Z: 38 51.200 2.598 0.828 0.602 0.892 0.676 CB 1.803 38 residues pruned to eliminate duplicates Z: 41 53.873 2.578 0.788 0.625 0.900 0.725 CB 1.825 41 residues pruned to eliminate duplicates Z: 62 49.529 2.519 0.669 0.494 0.902 0.623 CB 1.683 62 residues pruned to eliminate duplicates Z: 41 43.959 2.538 0.615 0.569 0.900 0.575 CB 1.762 41 residues pruned to eliminate duplicates Z: 77 42.760 2.471 0.522 0.464 0.816 0.553 CB 1.658 77 residues pruned to eliminate duplicates Z: 57 45.440 2.357 0.699 0.517 0.911 0.661 CB 1.637 57 residues pruned to eliminate duplicates Z: 36 48.298 2.634 0.558 0.616 0.943 0.743 CB 1.891 36 residues pruned to eliminate duplicates Z: 82 47.410 2.451 0.668 0.451 0.815 0.519 CB 1.663 82 residues pruned to eliminate duplicates Z: 80 54.579 2.480 0.688 0.467 0.886 0.582 CB 1.712 80 residues pruned to eliminate duplicates Z: 58 55.278 2.581 0.705 0.517 0.930 0.684 CB 1.759 58 residues pruned to eliminate duplicates Z: 114 105.033 2.523 0.895 0.638 0.956 0.699 CB 1.900 114 residues pruned to eliminate duplicates Z: 17 47.704 2.624 0.802 0.864 1.000 0.750 CB 1.849 17 residues pruned to eliminate duplicates Z: 35 21.350 2.317 0.670 0.295 0.824 0.471 CB 1.446 35 residues pruned to eliminate duplicates Z: 78 50.792 2.498 0.613 0.494 0.857 0.649 CB 1.686 78 residues pruned to eliminate duplicates Z: 59 52.171 2.492 0.834 0.505 0.879 0.569 CB 1.696 59 residues pruned to eliminate duplicates Z: 78 51.967 2.480 0.572 0.489 0.909 0.623 CB 1.689 78 residues pruned to eliminate duplicates Z: 92 59.909 2.520 0.730 0.514 0.868 0.560 CB 1.638 92 residues pruned to eliminate duplicates Z: 45 31.733 2.369 0.625 0.423 0.864 0.568 CB 1.560 45 residues pruned to eliminate duplicates Z: 76 46.214 2.361 0.704 0.441 0.880 0.547 CB 1.601 76 residues pruned to eliminate duplicates Z: 132 93.139 2.514 0.800 0.568 0.939 0.649 CB 1.793 132 residues pruned to eliminate duplicates Z: 25 20.381 2.405 0.791 0.348 0.792 0.458 CB 1.440 25 residues pruned to eliminate duplicates Z: 83 53.300 2.418 0.793 0.468 0.890 0.524 CB 1.575 83 residues pruned to eliminate duplicates Z: 54 43.884 2.462 0.835 0.453 0.868 0.566 CB 1.613 54 residues pruned to eliminate duplicates Z: 43 29.072 2.335 0.665 0.369 0.833 0.452 CB 1.593 43 residues pruned to eliminate duplicates Z: 32 22.661 2.326 0.583 0.378 0.839 0.548 CB 1.501 32 residues pruned to eliminate duplicates Z: 82 50.104 2.434 0.638 0.478 0.877 0.630 CB 1.629 82 residues pruned to eliminate duplicates Z: 30 19.438 2.260 0.590 0.344 0.759 0.483 CB 1.570 30 residues pruned to eliminate duplicates Z: 78 54.953 2.509 0.727 0.481 0.870 0.649 CB 1.694 78 residues pruned to eliminate duplicates Z: 19 20.801 2.325 0.567 0.412 0.889 0.611 CB 1.660 19 residues pruned to eliminate duplicates Z: 43 27.554 2.379 0.625 0.377 0.833 0.476 CB 1.505 43 residues pruned to eliminate duplicates Z: 78 55.449 2.469 0.757 0.495 0.857 0.597 CB 1.708 78 residues pruned to eliminate duplicates Z: 23 20.734 2.310 0.505 0.394 0.864 0.682 CB 1.648 23 residues pruned to eliminate duplicates Z: 79 47.623 2.411 0.627 0.473 0.885 0.641 CB 1.597 79 residues pruned to eliminate duplicates Z: 45 28.960 2.380 0.657 0.376 0.841 0.500 CB 1.504 45 residues pruned to eliminate duplicates Z: 19 19.066 2.339 0.404 0.434 0.889 0.667 CB 1.649 19 residues pruned to eliminate duplicates Z: 25 19.005 2.245 0.483 0.329 0.875 0.583 CB 1.606 25 residues pruned to eliminate duplicates Z: 47 26.835 2.325 0.637 0.365 0.804 0.478 CB 1.494 47 residues pruned to eliminate duplicates Z: 21 17.636 2.236 0.395 0.418 0.900 0.550 CB 1.531 21 residues pruned to eliminate duplicates Z: 81 52.574 2.458 0.722 0.474 0.850 0.575 CB 1.678 81 residues pruned to eliminate duplicates Z: 29 19.024 2.269 0.658 0.366 0.714 0.500 CB 1.545 29 residues pruned to eliminate duplicates Z: 20 19.947 2.232 0.538 0.395 0.947 0.684 CB 1.572 20 residues pruned to eliminate duplicates Z: 39 26.422 2.401 0.632 0.391 0.816 0.474 CB 1.505 39 residues pruned to eliminate duplicates Z: 45 30.286 2.346 0.636 0.373 0.886 0.500 CB 1.537 45 residues pruned to eliminate duplicates Z: 10 6.411 1.968 0.741 0.309 0.556 0.222 CA 1.389 10 residues pruned to eliminate duplicates Z: 15 18.044 2.130 0.560 0.520 0.929 0.571 CB 1.532 15 residues pruned to eliminate duplicates Z: 39 24.968 2.252 0.496 0.407 0.842 0.500 CB 1.573 39 residues pruned to eliminate duplicates Z: 20 20.693 2.375 0.477 0.389 0.842 0.474 CB 1.809 20 residues pruned to eliminate duplicates Z: 36 34.476 2.371 0.585 0.536 0.943 0.571 CB 1.588 36 residues pruned to eliminate duplicates Z: 39 32.465 2.385 0.533 0.469 0.868 0.632 CB 1.712 39 residues pruned to eliminate duplicates Z: 20 22.259 2.431 0.496 0.444 0.895 0.526 CB 1.663 20 residues pruned to eliminate duplicates Z: 40 27.336 2.356 0.614 0.384 0.795 0.538 CB 1.640 40 residues pruned to eliminate duplicates Z: 41 35.026 2.337 0.645 0.493 0.850 0.600 CB 1.707 41 residues pruned to eliminate duplicates Z: 78 44.839 2.386 0.726 0.452 0.805 0.545 CB 1.619 78 residues pruned to eliminate duplicates Z: 11 41.891 2.678 1.009 0.687 1.000 0.700 CB 2.074 11 residues pruned to eliminate duplicates Z: 55 42.214 2.338 0.701 0.552 0.870 0.685 CB 1.577 55 residues pruned to eliminate duplicates Z: 32 31.720 2.366 0.816 0.456 0.839 0.516 CB 1.653 32 residues pruned to eliminate duplicates Z: 82 47.141 2.302 0.643 0.449 0.877 0.580 CB 1.665 82 residues pruned to eliminate duplicates Z: 20 35.640 2.507 0.893 0.537 0.842 0.632 CA 1.974 20 residues pruned to eliminate duplicates Z: 42 34.272 2.332 0.708 0.517 0.854 0.488 CB 1.548 42 residues pruned to eliminate duplicates Z: 81 50.107 2.330 0.661 0.473 0.913 0.600 CB 1.630 81 residues pruned to eliminate duplicates Z: 34 37.324 2.396 0.615 0.553 0.939 0.727 CB 1.697 34 residues pruned to eliminate duplicates Z: 36 35.821 2.336 0.660 0.564 0.886 0.686 CB 1.656 36 residues pruned to eliminate duplicates Z: 29 37.609 2.423 0.801 0.564 0.893 0.607 CB 1.715 29 residues pruned to eliminate duplicates Z: 88 48.420 2.338 0.592 0.460 0.885 0.563 CB 1.642 88 residues pruned to eliminate duplicates Z: 31 42.133 2.448 0.704 0.580 0.933 0.667 CB 1.829 31 residues pruned to eliminate duplicates Z: 82 47.419 2.303 0.681 0.457 0.889 0.580 CB 1.600 82 residues pruned to eliminate duplicates Z: 27 28.628 2.251 0.561 0.564 0.923 0.577 CB 1.627 27 residues pruned to eliminate duplicates Z: 45 35.075 2.208 0.514 0.549 0.955 0.614 CB 1.580 45 residues pruned to eliminate duplicates Z: 27 28.974 2.252 0.666 0.606 0.885 0.692 CB 1.548 27 residues pruned to eliminate duplicates Z: 54 45.625 2.349 0.663 0.580 0.925 0.642 CB 1.606 54 residues pruned to eliminate duplicates Z: 34 22.526 2.190 0.500 0.439 0.879 0.576 CB 1.447 42 residues pruned to eliminate duplicates Z: 55 44.895 2.286 0.650 0.552 0.981 0.667 CB 1.569 55 residues pruned to eliminate duplicates Z: 25 27.829 2.309 0.594 0.608 0.958 0.750 CB 1.454 25 residues pruned to eliminate duplicates Z: 54 52.577 2.371 0.740 0.597 0.925 0.660 CB 1.727 54 residues pruned to eliminate duplicates Z: 46 36.306 2.210 0.568 0.540 0.933 0.667 CB 1.610 46 residues pruned to eliminate duplicates Z: 47 39.524 2.223 0.653 0.553 0.957 0.587 CB 1.574 47 residues pruned to eliminate duplicates Z: 63 40.973 2.278 0.620 0.503 0.903 0.677 CB 1.556 63 residues pruned to eliminate duplicates Z: 43 38.197 2.257 0.585 0.571 0.952 0.667 CB 1.615 43 residues pruned to eliminate duplicates Z: 35 39.059 2.367 0.732 0.607 0.912 0.706 CB 1.619 35 residues pruned to eliminate duplicates Z: 27 23.808 2.147 0.549 0.479 0.923 0.538 CB 1.554 27 residues pruned to eliminate duplicates Z: 53 47.988 2.367 0.654 0.585 0.962 0.654 CB 1.630 53 residues pruned to eliminate duplicates Z: 43 40.638 2.269 0.676 0.557 0.976 0.714 CB 1.599 43 residues pruned to eliminate duplicates Z: 54 46.266 2.311 0.716 0.563 0.962 0.679 CB 1.566 54 residues pruned to eliminate duplicates Z: 43 40.620 2.281 0.670 0.571 0.976 0.714 CB 1.574 43 residues pruned to eliminate duplicates Z: 26 26.111 2.181 0.602 0.485 0.960 0.560 CB 1.580 26 residues pruned to eliminate duplicates Z: 26 28.130 2.202 0.594 0.471 1.000 0.640 CB 1.651 26 residues pruned to eliminate duplicates Z: 28 27.760 2.140 0.681 0.426 0.963 0.556 CB 1.666 28 residues pruned to eliminate duplicates Z: 46 39.380 2.214 0.623 0.571 0.956 0.689 CB 1.596 46 residues pruned to eliminate duplicates Z: 44 38.765 2.255 0.601 0.580 0.930 0.721 CB 1.629 44 residues pruned to eliminate duplicates Z: 29 22.635 2.081 0.616 0.443 0.893 0.714 CB 1.511 29 residues pruned to eliminate duplicates Z: 26 24.412 2.146 0.538 0.458 0.960 0.720 CB 1.608 26 residues pruned to eliminate duplicates Z: 26 19.964 2.174 0.460 0.482 0.840 0.720 CB 1.525 26 residues pruned to eliminate duplicates Z: 86 42.858 2.273 0.629 0.428 0.871 0.565 CB 1.553 86 residues pruned to eliminate duplicates Z: 28 23.103 2.149 0.576 0.446 0.889 0.741 CB 1.561 28 residues pruned to eliminate duplicates Z: 23 22.236 2.158 0.441 0.503 0.955 0.545 CB 1.592 23 residues pruned to eliminate duplicates Z: 21 24.683 2.219 0.470 0.536 1.000 0.600 CB 1.633 21 residues pruned to eliminate duplicates Z: 26 23.309 2.214 0.614 0.475 0.840 0.640 CB 1.593 26 residues pruned to eliminate duplicates Z: 23 23.475 2.161 0.441 0.499 1.000 0.636 CB 1.609 23 residues pruned to eliminate duplicates Z: 28 26.414 2.164 0.560 0.441 0.963 0.778 CB 1.661 28 residues pruned to eliminate duplicates Z: 22 28.146 2.207 0.642 0.538 0.952 0.714 CB 1.715 22 residues pruned to eliminate duplicates Z: 23 24.246 2.184 0.476 0.517 0.955 0.727 CB 1.651 23 residues pruned to eliminate duplicates Z: 24 23.713 2.055 0.537 0.563 0.957 0.652 CB 1.539 24 residues pruned to eliminate duplicates Z: 9 10.261 1.843 0.900 0.462 0.875 0.375 CB 1.231 Z: 6 5.976 1.572 0.587 0.468 1.000 0.800 CA 1.107 6 residues pruned to eliminate duplicates Z: 7 11.485 1.883 0.486 0.540 1.000 0.833 CB 1.610 Z: 7 8.544 1.918 0.256 0.519 1.000 0.833 CB 1.421 7 residues pruned to eliminate duplicates Z: 32 49.308 2.462 0.944 0.629 0.935 0.613 CB 1.751 39 residues pruned to eliminate duplicates Z: 30 20.132 2.114 0.545 0.456 0.931 0.517 CB 1.287 30 residues pruned to eliminate duplicates Z: 32 48.378 2.470 0.888 0.625 0.935 0.645 CB 1.770 32 residues pruned to eliminate duplicates Z: 38 43.094 2.337 1.011 0.572 0.865 0.514 CB 1.627 38 residues pruned to eliminate duplicates Z: 16 12.641 1.871 1.017 0.276 0.800 0.467 CB 1.393 Z: 6 5.787 1.697 0.807 0.356 1.000 0.800 CA 0.986 Z: 6 5.483 1.696 0.430 0.410 1.000 0.600 C 1.111 6 residues pruned to eliminate duplicates Z: 20 30.151 2.468 0.698 0.648 0.842 0.632 CB 1.707 20 residues pruned to eliminate duplicates Z: 32 48.678 2.455 0.944 0.626 0.935 0.645 CB 1.739 54 residues pruned to eliminate duplicates Z: 42 43.988 2.367 0.786 0.529 0.927 0.707 CB 1.703 42 residues pruned to eliminate duplicates Z: 27 43.813 2.435 0.872 0.690 0.923 0.769 CB 1.717 27 residues pruned to eliminate duplicates Z: 35 40.365 2.353 0.795 0.560 0.912 0.647 CB 1.695 35 residues pruned to eliminate duplicates Z: 34 44.548 2.373 0.866 0.600 0.970 0.545 CB 1.642 34 residues pruned to eliminate duplicates Z: 35 37.912 2.345 0.767 0.557 0.882 0.676 CB 1.682 35 residues pruned to eliminate duplicates Z: 77 71.991 2.485 0.835 0.582 0.947 0.711 CB 1.766 77 residues pruned to eliminate duplicates Z: 31 57.227 2.522 0.962 0.653 1.000 0.767 CB 1.831 31 residues pruned to eliminate duplicates Z: 37 39.186 2.347 0.794 0.540 0.889 0.694 CB 1.678 37 residues pruned to eliminate duplicates Z: 156 96.666 2.468 0.760 0.576 0.942 0.665 CB 1.763 156 residues pruned to eliminate duplicates Z: 32 46.176 2.454 0.893 0.636 0.935 0.645 CB 1.679 32 residues pruned to eliminate duplicates Z: 28 46.297 2.495 0.983 0.592 0.963 0.556 CB 1.713 28 residues pruned to eliminate duplicates Z: 60 59.630 2.441 0.768 0.590 0.932 0.644 CB 1.770 60 residues pruned to eliminate duplicates Z: 60 58.488 2.465 0.799 0.579 0.898 0.695 CB 1.772 60 residues pruned to eliminate duplicates Z: 62 58.084 2.392 0.867 0.569 0.902 0.656 CB 1.727 61 residues pruned to eliminate duplicates Z: 9 18.354 2.318 0.682 0.687 0.750 0.375 CA 1.870 9 residues pruned to eliminate duplicates Z: 30 48.562 2.518 0.793 0.659 0.931 0.690 CB 1.850 30 residues pruned to eliminate duplicates Z: 34 43.627 2.455 0.926 0.596 0.848 0.636 CB 1.727 34 residues pruned to eliminate duplicates Z: 32 41.682 2.495 0.769 0.603 0.871 0.613 CB 1.764 32 residues pruned to eliminate duplicates Z: 35 40.426 2.390 0.796 0.608 0.853 0.676 CB 1.709 35 residues pruned to eliminate duplicates Z: 15 26.139 2.394 0.807 0.437 0.929 0.500 CA 1.857 15 residues pruned to eliminate duplicates Z: 34 42.086 2.404 0.844 0.591 0.879 0.576 CB 1.724 34 residues pruned to eliminate duplicates Z: 31 51.009 2.535 1.002 0.629 0.900 0.667 CB 1.805 31 residues pruned to eliminate duplicates Z: 31 49.061 2.487 0.778 0.661 0.933 0.600 CB 1.869 31 residues pruned to eliminate duplicates Z: 33 46.611 2.488 0.907 0.588 0.906 0.656 CB 1.762 33 residues pruned to eliminate duplicates Z: 31 46.296 2.502 0.855 0.622 0.900 0.600 CB 1.803 31 residues pruned to eliminate duplicates Z: 32 48.711 2.514 0.959 0.597 0.903 0.581 CB 1.793 32 residues pruned to eliminate duplicates Z: 34 45.073 2.434 0.926 0.613 0.879 0.697 CB 1.711 34 residues pruned to eliminate duplicates Z: 32 50.478 2.464 1.000 0.648 0.903 0.677 CB 1.774 32 residues pruned to eliminate duplicates Z: 33 49.659 2.522 0.849 0.629 0.938 0.594 CB 1.779 33 residues pruned to eliminate duplicates Z: 33 47.378 2.464 0.880 0.607 0.906 0.594 CB 1.802 33 residues pruned to eliminate duplicates Z: 32 47.548 2.441 0.830 0.630 0.935 0.645 CB 1.808 32 residues pruned to eliminate duplicates Z: 35 46.153 2.399 0.941 0.618 0.882 0.588 CB 1.724 35 residues pruned to eliminate duplicates Z: 31 52.231 2.505 0.949 0.654 0.933 0.767 CB 1.814 31 residues pruned to eliminate duplicates Z: 32 53.210 2.509 1.025 0.623 0.935 0.613 CB 1.790 32 residues pruned to eliminate duplicates Z: 32 50.462 2.515 0.997 0.613 0.903 0.548 CB 1.796 32 residues pruned to eliminate duplicates Z: 32 50.312 2.390 0.893 0.685 0.935 0.613 CB 1.802 32 residues pruned to eliminate duplicates Z: 10 25.175 2.221 0.906 0.888 1.000 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 36 43.044 2.321 0.997 0.611 0.857 0.600 CB 1.649 36 residues pruned to eliminate duplicates Z: 32 48.962 2.455 0.967 0.654 0.903 0.677 CB 1.747 32 residues pruned to eliminate duplicates Z: 33 45.956 2.436 1.019 0.628 0.844 0.562 CB 1.736 33 residues pruned to eliminate duplicates Z: 33 49.997 2.481 0.987 0.632 0.875 0.719 CB 1.810 33 residues pruned to eliminate duplicates 271 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 101 D: 155 CC for partial structure against native data = 31.78 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.691, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.829, Connect. = 0.821 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.825 for dens.mod. cycle 4 = 0.300, Contrast = 0.850, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 0.853, Connect. = 0.829 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.832 for dens.mod. cycle 8 = 0.300, Contrast = 0.861, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 0.862, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2244 peaks > 0.5 sigma used to seed fragment search Space for about 461 unique residues taking solvent into account 449 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 44.006 2.650 0.635 0.884 0.938 0.750 CB 1.957 B: 21 39.045 2.334 0.770 0.864 0.950 0.800 CB 1.632 17 residues pruned to eliminate duplicates C: 64 81.835 2.523 0.866 0.660 0.968 0.794 CB 1.950 D: 17 48.095 2.658 0.667 0.895 1.000 0.875 CB 1.944 21 residues pruned to eliminate duplicates E: 55 43.326 2.347 0.701 0.552 0.870 0.537 CB 1.613 F: 136 71.169 2.433 0.740 0.492 0.867 0.570 CB 1.682 72 residues pruned to eliminate duplicates G: 26 50.247 2.543 0.412 0.844 1.000 0.760 CA 2.082 26 residues pruned to eliminate duplicates H: 34 50.773 2.650 0.596 0.683 0.909 0.606 CB 1.943 34 residues pruned to eliminate duplicates I: 24 54.664 2.627 0.414 0.908 1.000 0.957 CA 2.180 24 residues pruned to eliminate duplicates J: 26 54.904 2.480 0.615 0.884 0.960 0.840 CA 2.063 26 residues pruned to eliminate duplicates K: 63 37.324 2.289 0.520 0.499 0.855 0.516 CB 1.596 63 residues pruned to eliminate duplicates L: 18 40.731 2.565 0.617 0.854 0.941 0.882 CB 1.868 18 residues pruned to eliminate duplicates M: 19 42.859 2.482 0.715 0.860 0.944 0.778 CB 1.847 19 residues pruned to eliminate duplicates N: 25 47.387 2.506 0.405 0.880 0.958 0.833 CA 2.078 25 residues pruned to eliminate duplicates O: 18 39.935 2.574 0.673 0.842 0.941 0.765 CB 1.781 18 residues pruned to eliminate duplicates P: 25 56.829 2.524 0.627 0.894 0.958 0.917 CA 2.114 25 residues pruned to eliminate duplicates Q: 29 56.070 2.565 0.970 0.686 0.929 0.714 CB 1.904 R: 31 39.641 2.441 0.706 0.536 0.933 0.633 CB 1.798 32 residues pruned to eliminate duplicates S: 16 34.816 2.344 0.763 0.832 0.867 0.733 CB 1.884 T: 15 43.056 2.410 0.895 0.924 0.929 0.857 CB 1.906 16 residues pruned to eliminate duplicates U: 19 41.037 2.457 0.691 0.879 0.944 0.889 CB 1.788 19 residues pruned to eliminate duplicates V: 18 38.542 2.579 0.481 0.884 1.000 0.824 CB 1.769 18 residues pruned to eliminate duplicates W: 25 55.013 2.519 0.593 0.903 0.958 0.875 CA 2.081 25 residues pruned to eliminate duplicates X: 19 43.092 2.518 0.967 0.836 0.889 0.722 CB 1.727 19 residues pruned to eliminate duplicates Y: 27 56.493 2.540 0.609 0.862 1.000 0.808 CA 1.990 27 residues pruned to eliminate duplicates Z: 25 51.652 2.520 0.370 0.912 1.000 0.917 CA 2.163 25 residues pruned to eliminate duplicates Z: 24 73.071 2.605 0.933 0.883 1.000 0.826 CA 2.187 24 residues pruned to eliminate duplicates Z: 65 81.285 2.485 0.887 0.680 0.953 0.719 CB 1.926 64 residues pruned to eliminate duplicates Z: 79 73.402 2.387 0.796 0.590 0.949 0.628 CB 1.876 61 residues pruned to eliminate duplicates Z: 25 47.041 2.495 0.454 0.894 0.958 0.875 CA 1.981 25 residues pruned to eliminate duplicates Z: 19 36.644 2.495 0.471 0.869 1.000 0.944 CB 1.718 19 residues pruned to eliminate duplicates Z: 24 54.721 2.562 0.507 0.914 1.000 0.957 CA 2.089 24 residues pruned to eliminate duplicates Z: 47 23.606 2.351 0.563 0.373 0.739 0.413 CB 1.469 47 residues pruned to eliminate duplicates Z: 26 58.489 2.447 0.719 0.892 1.000 0.880 CA 1.998 26 residues pruned to eliminate duplicates Z: 18 47.919 2.590 0.725 0.880 0.941 0.882 CB 2.004 18 residues pruned to eliminate duplicates Z: 17 40.159 2.186 0.925 0.904 1.000 0.750 CB 1.700 16 residues pruned to eliminate duplicates Z: 14 26.061 2.483 0.130 0.908 1.000 0.846 CA 1.829 14 residues pruned to eliminate duplicates Z: 26 50.913 2.460 0.587 0.887 0.920 0.840 CA 2.043 26 residues pruned to eliminate duplicates Z: 24 57.489 2.481 0.638 0.891 1.000 0.870 CB 2.119 24 residues pruned to eliminate duplicates Z: 10 23.002 2.145 0.606 0.920 1.000 0.889 CB 1.568 10 residues pruned to eliminate duplicates Z: 26 49.058 2.465 0.425 0.866 1.000 0.840 CA 2.045 26 residues pruned to eliminate duplicates Z: 10 16.422 2.113 0.445 0.825 0.778 0.667 CB 1.740 10 residues pruned to eliminate duplicates Z: 34 53.863 2.640 0.638 0.683 0.970 0.727 CB 1.890 34 residues pruned to eliminate duplicates Z: 13 42.372 2.444 0.900 0.923 1.000 0.750 CB 1.852 13 residues pruned to eliminate duplicates Z: 9 10.888 1.989 0.365 0.737 0.750 0.500 CB 1.527 9 residues pruned to eliminate duplicates Z: 31 53.946 2.508 0.990 0.650 0.900 0.767 CB 1.908 31 residues pruned to eliminate duplicates Z: 24 67.895 2.624 0.868 0.891 0.957 0.913 C 2.170 24 residues pruned to eliminate duplicates Z: 7 13.981 2.084 0.389 0.760 0.833 0.500 O 1.877 7 residues pruned to eliminate duplicates Z: 8 17.329 2.385 0.121 0.898 1.000 0.857 CB 1.751 8 residues pruned to eliminate duplicates Z: 17 30.189 2.179 0.554 0.908 1.000 0.750 CB 1.583 17 residues pruned to eliminate duplicates Z: 25 48.722 2.471 0.411 0.912 1.000 0.833 CA 2.021 25 residues pruned to eliminate duplicates Z: 25 55.121 2.528 0.496 0.885 1.000 0.875 CA 2.147 25 residues pruned to eliminate duplicates Z: 7 12.276 2.257 0.772 0.531 0.833 0.500 CB 1.459 7 residues pruned to eliminate duplicates Z: 19 41.844 2.551 0.790 0.854 0.889 0.722 CB 1.795 19 residues pruned to eliminate duplicates Z: 18 35.502 2.507 0.419 0.876 1.000 0.882 CB 1.759 18 residues pruned to eliminate duplicates Z: 60 80.247 2.538 0.820 0.706 0.949 0.780 CB 1.977 60 residues pruned to eliminate duplicates Z: 14 30.206 2.443 0.749 0.654 1.000 0.692 CB 1.700 14 residues pruned to eliminate duplicates Z: 10 18.175 2.213 0.362 0.873 1.000 0.889 CB 1.464 10 residues pruned to eliminate duplicates Z: 18 42.926 2.550 0.689 0.868 1.000 0.824 CB 1.766 18 residues pruned to eliminate duplicates Z: 32 53.973 2.616 0.712 0.642 0.968 0.871 CB 1.960 32 residues pruned to eliminate duplicates Z: 41 44.941 2.522 0.559 0.580 0.925 0.750 CB 1.808 41 residues pruned to eliminate duplicates Z: 32 51.684 2.474 0.905 0.643 0.935 0.645 CB 1.842 32 residues pruned to eliminate duplicates Z: 10 21.291 2.150 0.469 0.907 1.000 0.778 CB 1.597 10 residues pruned to eliminate duplicates Z: 111 97.566 2.521 0.822 0.622 0.936 0.718 CB 1.928 111 residues pruned to eliminate duplicates Z: 10 17.815 2.212 0.270 0.868 1.000 1.000 CB 1.546 10 residues pruned to eliminate duplicates Z: 38 37.320 2.371 0.742 0.453 0.919 0.568 CB 1.695 38 residues pruned to eliminate duplicates Z: 54 42.836 2.353 0.512 0.593 0.925 0.642 CB 1.637 54 residues pruned to eliminate duplicates Z: 15 35.000 2.367 0.679 0.894 0.929 0.786 CB 1.818 15 residues pruned to eliminate duplicates Z: 9 20.285 2.286 0.315 0.921 1.000 1.000 CB 1.679 9 residues pruned to eliminate duplicates Z: 11 23.160 2.089 0.643 0.806 1.000 0.800 CA 1.634 11 residues pruned to eliminate duplicates Z: 18 39.782 2.522 0.537 0.884 0.941 0.941 CB 1.910 18 residues pruned to eliminate duplicates Z: 32 56.112 2.515 1.040 0.629 0.935 0.710 CB 1.860 29 residues pruned to eliminate duplicates Z: 11 23.959 2.043 0.772 0.848 1.000 0.900 CA 1.552 11 residues pruned to eliminate duplicates Z: 60 55.294 2.379 0.805 0.559 0.932 0.661 CB 1.698 48 residues pruned to eliminate duplicates Z: 61 53.661 2.360 0.838 0.549 0.917 0.650 CB 1.662 61 residues pruned to eliminate duplicates Z: 8 12.746 1.836 0.362 0.834 1.000 0.857 N 1.443 8 residues pruned to eliminate duplicates Z: 10 23.691 2.219 0.655 0.928 0.889 0.778 CB 1.695 10 residues pruned to eliminate duplicates Z: 17 48.268 2.580 0.895 0.920 0.938 0.750 CB 1.854 17 residues pruned to eliminate duplicates Z: 16 27.601 2.310 0.893 0.563 1.000 0.733 CB 1.533 16 residues pruned to eliminate duplicates Z: 86 74.514 2.409 0.800 0.575 0.953 0.635 CB 1.819 86 residues pruned to eliminate duplicates Z: 16 43.269 2.554 0.612 0.924 1.000 0.867 CB 1.906 16 residues pruned to eliminate duplicates Z: 10 20.350 2.266 0.506 0.824 0.889 0.889 CB 1.689 10 residues pruned to eliminate duplicates Z: 23 51.995 2.586 0.520 0.877 0.955 0.909 CA 2.145 23 residues pruned to eliminate duplicates Z: 9 16.603 2.368 0.237 0.790 0.875 0.875 CB 1.775 9 residues pruned to eliminate duplicates Z: 9 21.507 2.329 0.434 0.897 1.000 1.000 CB 1.630 9 residues pruned to eliminate duplicates Z: 31 58.387 2.517 1.084 0.643 0.933 0.633 CB 1.905 31 residues pruned to eliminate duplicates Z: 10 23.764 2.555 0.554 0.626 0.889 0.667 CB 1.993 10 residues pruned to eliminate duplicates Z: 40 35.527 2.302 0.853 0.437 0.872 0.462 CB 1.633 40 residues pruned to eliminate duplicates Z: 44 36.356 2.290 0.467 0.589 0.930 0.721 CB 1.629 44 residues pruned to eliminate duplicates Z: 64 78.034 2.531 0.750 0.672 0.968 0.746 CB 1.956 64 residues pruned to eliminate duplicates Z: 75 46.553 2.460 0.530 0.486 0.865 0.595 CB 1.687 75 residues pruned to eliminate duplicates Z: 23 60.662 2.652 0.622 0.910 1.000 0.909 CA 2.133 23 residues pruned to eliminate duplicates Z: 55 37.765 2.393 0.705 0.420 0.852 0.611 CB 1.607 55 residues pruned to eliminate duplicates Z: 10 20.979 2.281 0.435 0.846 1.000 0.889 CA 1.588 10 residues pruned to eliminate duplicates Z: 229 93.221 2.399 0.709 0.510 0.873 0.588 CB 1.709 229 residues pruned to eliminate duplicates Z: 33 48.813 2.459 0.917 0.592 0.906 0.719 CB 1.849 33 residues pruned to eliminate duplicates Z: 84 47.700 2.309 0.603 0.476 0.892 0.627 CB 1.625 84 residues pruned to eliminate duplicates Z: 9 22.014 2.341 0.573 0.909 1.000 0.875 CB 1.501 9 residues pruned to eliminate duplicates Z: 25 51.836 2.512 0.504 0.904 0.958 0.958 CA 2.081 25 residues pruned to eliminate duplicates Z: 43 25.351 2.354 0.586 0.367 0.810 0.571 CB 1.493 43 residues pruned to eliminate duplicates Z: 16 35.979 2.212 0.729 0.903 1.000 0.800 CB 1.731 16 residues pruned to eliminate duplicates Z: 11 14.026 2.134 0.430 0.697 0.800 0.600 CB 1.517 11 residues pruned to eliminate duplicates Z: 26 34.709 2.328 0.766 0.585 0.880 0.560 CB 1.769 26 residues pruned to eliminate duplicates Z: 23 51.427 2.582 0.489 0.882 1.000 0.909 CA 2.063 23 residues pruned to eliminate duplicates Z: 36 32.271 2.311 0.496 0.530 0.886 0.600 CA 1.729 36 residues pruned to eliminate duplicates Z: 84 83.231 2.432 0.886 0.602 0.940 0.687 CB 1.922 84 residues pruned to eliminate duplicates Z: 72 38.635 2.236 0.515 0.552 0.859 0.620 CB 1.498 78 residues pruned to eliminate duplicates Z: 14 25.032 2.439 0.081 0.943 1.000 1.000 CA 1.824 14 residues pruned to eliminate duplicates Z: 55 77.031 2.557 0.816 0.694 0.944 0.796 CB 2.001 55 residues pruned to eliminate duplicates Z: 26 54.149 2.577 0.612 0.842 0.920 0.840 CA 2.110 26 residues pruned to eliminate duplicates Z: 25 23.552 2.427 0.727 0.426 0.875 0.667 CB 1.416 25 residues pruned to eliminate duplicates Z: 7 7.515 1.939 0.183 0.565 0.833 0.833 CB 1.507 Z: 10 23.011 2.240 0.410 0.905 1.000 0.667 CA 1.729 10 residues pruned to eliminate duplicates Z: 47 28.171 2.235 0.746 0.400 0.848 0.522 CB 1.395 47 residues pruned to eliminate duplicates Z: 67 80.975 2.540 0.754 0.646 0.970 0.727 CB 2.013 67 residues pruned to eliminate duplicates Z: 85 72.898 2.431 0.791 0.580 0.929 0.667 CB 1.822 85 residues pruned to eliminate duplicates Z: 40 25.180 2.388 0.604 0.392 0.769 0.487 CB 1.533 40 residues pruned to eliminate duplicates Z: 8 12.059 1.969 0.355 0.813 1.000 0.714 CA 1.300 8 residues pruned to eliminate duplicates Z: 63 85.587 2.541 0.864 0.667 0.968 0.726 CB 2.031 63 residues pruned to eliminate duplicates Z: 24 57.307 2.566 0.598 0.916 1.000 0.957 CB 2.058 24 residues pruned to eliminate duplicates Z: 33 34.951 2.357 0.664 0.552 0.875 0.688 CB 1.711 33 residues pruned to eliminate duplicates Z: 18 18.308 2.366 0.581 0.414 0.824 0.529 CB 1.577 18 residues pruned to eliminate duplicates Z: 30 53.794 2.551 0.863 0.665 0.931 0.655 CB 1.938 30 residues pruned to eliminate duplicates Z: 11 17.364 2.069 0.415 0.823 0.900 0.700 CB 1.575 11 residues pruned to eliminate duplicates Z: 31 29.388 2.276 0.613 0.457 0.867 0.600 CA 1.763 31 residues pruned to eliminate duplicates Z: 47 28.917 2.324 0.703 0.370 0.826 0.457 CB 1.499 47 residues pruned to eliminate duplicates Z: 26 20.464 2.118 0.602 0.396 0.920 0.440 CB 1.464 26 residues pruned to eliminate duplicates Z: 10 21.545 2.144 0.553 0.908 1.000 1.000 CB 1.531 10 residues pruned to eliminate duplicates Z: 67 79.799 2.543 0.764 0.628 0.970 0.606 CB 2.002 67 residues pruned to eliminate duplicates Z: 32 47.806 2.545 0.781 0.609 0.903 0.677 CB 1.891 32 residues pruned to eliminate duplicates Z: 75 69.724 2.460 0.718 0.594 0.919 0.689 CB 1.907 75 residues pruned to eliminate duplicates Z: 10 22.200 2.267 0.433 0.870 1.000 1.000 CA 1.662 10 residues pruned to eliminate duplicates Z: 8 12.950 1.924 0.237 0.908 1.000 1.000 CB 1.461 8 residues pruned to eliminate duplicates Z: 9 16.010 1.987 0.367 0.914 1.000 1.000 CB 1.473 9 residues pruned to eliminate duplicates Z: 15 23.727 2.432 0.922 0.464 0.786 0.429 CA 1.791 15 residues pruned to eliminate duplicates Z: 31 48.326 2.461 0.759 0.657 0.933 0.733 CA 1.889 31 residues pruned to eliminate duplicates Z: 9 11.762 1.788 0.944 0.745 0.875 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 57 75.473 2.563 0.643 0.703 0.982 0.714 CB 2.028 57 residues pruned to eliminate duplicates Z: 12 21.212 1.986 0.562 0.876 1.000 0.909 CB 1.498 12 residues pruned to eliminate duplicates Z: 51 68.299 2.463 0.887 0.671 0.900 0.760 CA 1.971 51 residues pruned to eliminate duplicates Z: 15 46.560 2.481 0.860 0.856 1.000 0.857 CB 1.987 15 residues pruned to eliminate duplicates Z: 10 17.672 2.102 0.365 0.883 1.000 0.889 CB 1.485 10 residues pruned to eliminate duplicates Z: 65 81.974 2.472 0.905 0.673 0.984 0.797 CB 1.885 65 residues pruned to eliminate duplicates Z: 18 42.388 2.555 0.671 0.846 0.941 0.765 CB 1.901 18 residues pruned to eliminate duplicates Z: 63 80.599 2.499 0.805 0.688 0.968 0.726 CB 1.974 63 residues pruned to eliminate duplicates Z: 10 28.443 2.217 0.952 0.920 1.000 0.889 CB 1.543 9 residues pruned to eliminate duplicates Z: 94 43.100 2.230 0.619 0.412 0.871 0.473 CB 1.558 94 residues pruned to eliminate duplicates Z: 16 19.493 2.166 0.329 0.788 0.800 0.733 CB 1.698 16 residues pruned to eliminate duplicates Z: 54 35.692 2.215 0.511 0.512 0.925 0.604 CB 1.565 54 residues pruned to eliminate duplicates Z: 20 37.342 2.551 0.491 0.832 0.947 0.895 CB 1.785 20 residues pruned to eliminate duplicates Z: 75 65.198 2.420 0.760 0.564 0.905 0.608 CB 1.846 75 residues pruned to eliminate duplicates Z: 10 25.382 2.337 0.993 0.708 1.000 0.889 CB 1.504 12 residues pruned to eliminate duplicates Z: 26 48.458 2.480 0.493 0.806 1.000 0.760 CA 2.005 26 residues pruned to eliminate duplicates Z: 100 57.772 2.371 0.740 0.464 0.899 0.616 CB 1.624 100 residues pruned to eliminate duplicates Z: 23 19.061 1.998 0.720 0.433 0.909 0.364 CB 1.395 23 residues pruned to eliminate duplicates Z: 27 64.107 2.453 0.890 0.842 1.000 0.577 CA 2.021 27 residues pruned to eliminate duplicates Z: 17 45.038 2.551 0.821 0.915 0.938 0.875 CB 1.827 17 residues pruned to eliminate duplicates Z: 8 17.681 2.129 0.744 0.704 0.857 0.429 CA 1.744 8 residues pruned to eliminate duplicates Z: 31 50.660 2.504 0.861 0.658 0.933 0.700 CB 1.836 31 residues pruned to eliminate duplicates Z: 32 48.920 2.443 0.837 0.638 0.935 0.613 CB 1.839 32 residues pruned to eliminate duplicates Z: 17 21.940 1.927 0.492 0.876 0.875 0.500 CB 1.585 17 residues pruned to eliminate duplicates Z: 49 36.097 2.182 0.620 0.496 0.917 0.583 CB 1.615 49 residues pruned to eliminate duplicates Z: 25 18.869 2.063 0.629 0.440 0.917 0.500 CB 1.329 25 residues pruned to eliminate duplicates Z: 6 8.677 2.066 0.422 0.494 0.800 0.600 C 1.662 6 residues pruned to eliminate duplicates Z: 73 77.741 2.497 0.771 0.610 0.944 0.708 CB 1.976 73 residues pruned to eliminate duplicates Z: 8 14.018 1.831 0.437 0.785 1.000 0.571 CA 1.566 8 residues pruned to eliminate duplicates Z: 52 31.607 2.328 0.700 0.397 0.824 0.569 CB 1.514 52 residues pruned to eliminate duplicates Z: 33 45.423 2.433 0.868 0.619 0.875 0.656 CB 1.804 33 residues pruned to eliminate duplicates Z: 108 50.007 2.280 0.643 0.460 0.869 0.607 CB 1.546 108 residues pruned to eliminate duplicates Z: 14 6.980 1.727 0.204 0.455 0.923 0.462 CB 1.056 14 residues pruned to eliminate duplicates Z: 22 16.473 2.090 0.600 0.392 0.762 0.429 CB 1.580 22 residues pruned to eliminate duplicates Z: 6 6.479 2.123 -0.127 0.794 0.800 0.800 CB 1.510 6 residues pruned to eliminate duplicates Z: 38 52.568 2.638 0.661 0.616 0.946 0.649 CB 1.868 38 residues pruned to eliminate duplicates Z: 7 4.533 1.775 -0.161 0.726 0.833 0.667 CA 1.216 7 residues pruned to eliminate duplicates Z: 8 16.383 2.137 0.534 0.901 1.000 1.000 CB 1.348 8 residues pruned to eliminate duplicates Z: 12 10.485 1.991 0.526 0.403 1.000 0.636 CB 1.153 Z: 20 16.385 2.090 0.492 0.457 0.842 0.579 CB 1.495 20 residues pruned to eliminate duplicates Z: 10 16.937 2.089 0.284 0.900 1.000 0.889 CB 1.503 10 residues pruned to eliminate duplicates Z: 56 39.086 2.213 0.621 0.530 0.909 0.655 CB 1.569 56 residues pruned to eliminate duplicates Z: 46 36.238 2.256 0.800 0.474 0.822 0.556 CB 1.662 46 residues pruned to eliminate duplicates Z: 71 70.671 2.459 0.740 0.623 0.914 0.686 CB 1.922 71 residues pruned to eliminate duplicates Z: 44 39.328 2.297 0.926 0.497 0.884 0.465 CB 1.539 44 residues pruned to eliminate duplicates Z: 48 27.069 2.286 0.614 0.382 0.830 0.468 CB 1.463 48 residues pruned to eliminate duplicates Z: 26 43.034 2.463 0.434 0.859 0.880 0.760 CA 2.039 26 residues pruned to eliminate duplicates Z: 9 12.001 1.805 0.726 0.557 0.875 0.625 CA 1.472 9 residues pruned to eliminate duplicates Z: 74 42.051 2.204 0.675 0.510 0.863 0.575 CB 1.529 74 residues pruned to eliminate duplicates Z: 39 43.473 2.544 0.543 0.556 0.974 0.711 CB 1.746 39 residues pruned to eliminate duplicates Z: 6 13.100 2.298 0.011 0.843 1.000 1.000 CB 1.878 6 residues pruned to eliminate duplicates Z: 6 19.219 2.198 0.595 0.796 1.000 0.600 CB 1.892 6 residues pruned to eliminate duplicates Z: 17 27.271 2.295 0.917 0.662 0.875 0.688 CB 1.524 17 residues pruned to eliminate duplicates Z: 27 65.950 2.514 0.896 0.865 1.000 0.731 CA 1.988 27 residues pruned to eliminate duplicates Z: 17 44.475 2.166 1.130 0.906 1.000 0.750 CB 1.714 17 residues pruned to eliminate duplicates Z: 7 15.054 2.164 0.352 0.874 1.000 1.000 CB 1.529 7 residues pruned to eliminate duplicates Z: 24 46.231 2.597 1.108 0.520 0.870 0.522 CB 1.985 24 residues pruned to eliminate duplicates Z: 6 6.993 1.850 0.016 0.739 1.000 0.400 CA 1.343 6 residues pruned to eliminate duplicates Z: 33 38.529 2.261 0.981 0.615 0.906 0.750 CB 1.505 33 residues pruned to eliminate duplicates Z: 26 40.102 2.530 0.907 0.467 0.920 0.480 CB 1.869 26 residues pruned to eliminate duplicates Z: 15 12.792 1.824 0.781 0.530 0.929 0.500 CB 1.101 13 residues pruned to eliminate duplicates Z: 18 18.275 2.065 0.688 0.441 1.000 0.588 CB 1.352 18 residues pruned to eliminate duplicates Z: 13 23.115 2.208 0.705 0.694 1.000 0.833 CB 1.485 13 residues pruned to eliminate duplicates Z: 8 17.186 1.983 0.674 0.907 1.000 1.000 CB 1.392 8 residues pruned to eliminate duplicates Z: 16 12.240 2.003 0.929 0.396 0.733 0.600 CB 1.244 16 residues pruned to eliminate duplicates Z: 54 35.607 2.404 0.532 0.476 0.830 0.604 CB 1.639 54 residues pruned to eliminate duplicates Z: 13 38.884 2.331 0.899 0.887 1.000 0.417 CB 1.829 13 residues pruned to eliminate duplicates Z: 6 7.620 1.762 0.087 0.833 1.000 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 32 51.859 2.464 0.868 0.657 0.935 0.710 CB 1.870 32 residues pruned to eliminate duplicates Z: 16 39.853 2.515 0.911 0.869 0.933 0.800 CB 1.676 16 residues pruned to eliminate duplicates Z: 19 25.266 2.409 0.575 0.548 0.778 0.611 CA 1.926 19 residues pruned to eliminate duplicates Z: 9 14.903 1.973 0.476 0.864 0.875 0.750 CB 1.516 9 residues pruned to eliminate duplicates Z: 64 82.426 2.493 0.787 0.691 0.984 0.762 CB 1.990 64 residues pruned to eliminate duplicates Z: 12 46.976 2.432 1.278 0.912 1.000 0.727 CB 1.810 12 residues pruned to eliminate duplicates Z: 19 31.866 2.450 0.558 0.838 0.889 0.833 CB 1.654 19 residues pruned to eliminate duplicates Z: 30 17.491 2.127 0.356 0.382 0.793 0.414 CB 1.611 30 residues pruned to eliminate duplicates Z: 10 14.661 2.156 0.281 0.551 1.000 0.778 CA 1.683 10 residues pruned to eliminate duplicates Z: 7 12.111 2.328 0.155 0.853 0.833 0.667 CB 1.630 7 residues pruned to eliminate duplicates Z: 78 66.174 2.432 0.720 0.583 0.909 0.584 CB 1.831 78 residues pruned to eliminate duplicates Z: 25 36.542 2.471 0.709 0.547 0.917 0.583 CA 1.841 25 residues pruned to eliminate duplicates Z: 9 17.367 2.278 0.273 0.814 1.000 0.875 CA 1.611 9 residues pruned to eliminate duplicates Z: 78 90.156 2.564 0.804 0.656 0.961 0.831 CB 2.000 78 residues pruned to eliminate duplicates Z: 7 7.831 1.975 0.255 0.711 0.833 0.833 CB 1.278 7 residues pruned to eliminate duplicates Z: 77 78.106 2.467 0.791 0.624 0.947 0.737 CB 1.905 77 residues pruned to eliminate duplicates Z: 17 33.497 2.396 1.019 0.465 0.938 0.500 CA 1.915 17 residues pruned to eliminate duplicates Z: 6 6.175 1.623 0.373 0.651 0.800 0.800 CA 1.346 Z: 154 87.578 2.410 0.742 0.547 0.922 0.641 CB 1.748 154 residues pruned to eliminate duplicates Z: 7 12.974 1.938 0.275 0.814 1.000 0.500 N 1.631 7 residues pruned to eliminate duplicates Z: 6 7.756 1.824 0.217 0.773 1.000 0.600 CA 1.228 6 residues pruned to eliminate duplicates Z: 8 4.991 1.345 0.627 0.428 1.000 0.429 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 8.596 1.924 0.547 0.506 0.875 0.750 CB 1.160 7 residues pruned to eliminate duplicates Z: 51 54.956 2.417 0.842 0.610 0.880 0.620 CB 1.786 51 residues pruned to eliminate duplicates Z: 77 71.682 2.434 0.797 0.606 0.895 0.671 CB 1.900 77 residues pruned to eliminate duplicates Z: 15 38.845 2.322 1.040 0.887 0.929 0.714 CB 1.701 15 residues pruned to eliminate duplicates Z: 39 50.851 2.532 0.753 0.575 0.895 0.684 CB 1.932 39 residues pruned to eliminate duplicates Z: 22 16.087 2.109 0.354 0.423 0.810 0.476 CB 1.644 22 residues pruned to eliminate duplicates Z: 8 13.176 2.120 0.331 0.741 0.857 0.571 C 1.660 8 residues pruned to eliminate duplicates Z: 6 8.814 1.775 0.883 0.502 0.800 0.600 CB 1.471 6 residues pruned to eliminate duplicates Z: 8 12.215 1.940 0.591 0.836 0.857 0.429 CB 1.306 8 residues pruned to eliminate duplicates Z: 27 45.673 2.400 0.483 0.887 0.923 0.692 CA 1.966 27 residues pruned to eliminate duplicates Z: 8 8.236 2.069 0.474 0.492 0.714 0.571 CB 1.440 8 residues pruned to eliminate duplicates Z: 55 43.639 2.284 0.714 0.541 0.889 0.593 CB 1.640 55 residues pruned to eliminate duplicates Z: 7 8.281 1.984 0.416 0.602 0.833 0.833 CA 1.310 7 residues pruned to eliminate duplicates Z: 8 12.226 2.186 0.067 0.886 1.000 1.000 CB 1.429 8 residues pruned to eliminate duplicates Z: 25 47.816 2.497 0.378 0.881 1.000 0.833 CA 2.054 25 residues pruned to eliminate duplicates Z: 19 20.490 2.132 0.785 0.405 0.889 0.500 CA 1.578 19 residues pruned to eliminate duplicates Z: 79 76.264 2.437 0.820 0.605 0.923 0.667 CB 1.909 79 residues pruned to eliminate duplicates Z: 115 96.238 2.494 0.789 0.612 0.956 0.684 CB 1.899 115 residues pruned to eliminate duplicates Z: 26 43.275 2.481 0.295 0.861 0.960 0.800 CA 2.061 26 residues pruned to eliminate duplicates Z: 13 17.546 2.319 0.763 0.565 0.917 0.750 CB 1.269 13 residues pruned to eliminate duplicates Z: 10 4.224 1.764 0.029 0.429 1.000 0.556 CB 0.835 10 residues pruned to eliminate duplicates Z: 73 42.708 2.208 0.684 0.457 0.875 0.625 CB 1.616 73 residues pruned to eliminate duplicates Z: 17 17.748 2.059 0.675 0.477 1.000 0.625 CB 1.317 17 residues pruned to eliminate duplicates Z: 56 39.232 2.256 0.651 0.540 0.855 0.691 CB 1.598 56 residues pruned to eliminate duplicates Z: 53 43.626 2.540 0.558 0.518 0.865 0.615 CB 1.735 53 residues pruned to eliminate duplicates Z: 63 79.232 2.499 0.765 0.678 0.968 0.726 CB 2.001 63 residues pruned to eliminate duplicates Z: 19 44.915 2.371 0.795 0.944 1.000 0.944 CB 1.722 19 residues pruned to eliminate duplicates Z: 170 92.412 2.451 0.740 0.530 0.923 0.639 CB 1.753 170 residues pruned to eliminate duplicates Z: 77 84.447 2.479 0.856 0.634 0.947 0.750 CB 1.958 77 residues pruned to eliminate duplicates Z: 9 26.121 2.252 0.945 0.909 1.000 0.625 CB 1.496 9 residues pruned to eliminate duplicates Z: 55 52.667 2.507 0.631 0.538 0.963 0.556 CB 1.754 55 residues pruned to eliminate duplicates Z: 64 68.279 2.504 0.649 0.644 0.937 0.746 CB 1.945 64 residues pruned to eliminate duplicates Z: 26 19.407 2.336 0.683 0.404 0.800 0.640 CB 1.365 26 residues pruned to eliminate duplicates Z: 6 7.031 1.674 0.395 0.876 0.800 0.800 CA 1.223 6 residues pruned to eliminate duplicates Z: 15 13.231 2.207 0.377 0.399 0.857 0.500 CB 1.509 15 residues pruned to eliminate duplicates Z: 6 7.352 1.757 0.207 0.830 1.000 0.600 CB 1.166 6 residues pruned to eliminate duplicates Z: 14 7.245 1.677 0.760 0.287 0.769 0.385 CB 1.126 14 residues pruned to eliminate duplicates Z: 72 72.264 2.431 0.832 0.625 0.930 0.704 CB 1.841 72 residues pruned to eliminate duplicates Z: 21 22.781 2.221 0.682 0.429 0.900 0.450 CB 1.631 21 residues pruned to eliminate duplicates Z: 25 20.732 2.242 0.792 0.388 0.875 0.625 CB 1.357 25 residues pruned to eliminate duplicates Z: 56 80.693 2.536 0.840 0.706 0.945 0.782 CB 2.045 56 residues pruned to eliminate duplicates Z: 12 45.938 2.399 1.124 0.933 1.000 0.818 CB 1.897 12 residues pruned to eliminate duplicates Z: 10 14.784 1.874 0.535 0.859 1.000 0.889 CB 1.260 10 residues pruned to eliminate duplicates Z: 9 5.157 1.822 0.623 0.425 0.625 0.500 CB 1.066 9 residues pruned to eliminate duplicates Z: 20 39.849 2.318 0.871 0.782 1.000 0.842 CB 1.644 20 residues pruned to eliminate duplicates Z: 12 10.659 1.897 0.541 0.434 1.000 0.636 CB 1.177 12 residues pruned to eliminate duplicates Z: 19 37.205 2.429 0.425 0.870 1.000 0.833 CB 1.850 19 residues pruned to eliminate duplicates Z: 10 20.644 2.168 0.538 0.839 0.889 0.889 CA 1.735 10 residues pruned to eliminate duplicates Z: 24 18.689 2.229 0.435 0.365 0.913 0.609 CB 1.542 24 residues pruned to eliminate duplicates Z: 30 52.658 2.519 0.768 0.704 0.931 0.690 CA 1.959 30 residues pruned to eliminate duplicates Z: 16 13.667 1.966 0.952 0.441 0.867 0.667 CB 1.128 16 residues pruned to eliminate duplicates Z: 71 39.660 2.333 0.634 0.409 0.843 0.529 CB 1.622 71 residues pruned to eliminate duplicates Z: 21 16.350 2.142 0.632 0.372 0.900 0.700 CB 1.333 21 residues pruned to eliminate duplicates Z: 29 49.729 2.701 0.558 0.685 0.964 0.857 CB 1.955 29 residues pruned to eliminate duplicates Z: 51 44.234 2.521 0.468 0.559 0.900 0.640 CB 1.773 51 residues pruned to eliminate duplicates Z: 6 10.397 2.433 0.339 0.600 1.000 0.600 CB 1.297 6 residues pruned to eliminate duplicates Z: 7 8.014 1.937 0.044 0.754 1.000 0.667 N 1.290 Z: 64 76.881 2.525 0.740 0.671 0.952 0.730 CB 1.976 64 residues pruned to eliminate duplicates Z: 17 26.613 2.443 1.005 0.401 0.812 0.375 CA 1.856 17 residues pruned to eliminate duplicates Z: 7 15.830 2.119 0.335 0.877 1.000 0.833 CA 1.659 7 residues pruned to eliminate duplicates Z: 16 44.508 2.162 1.195 0.902 0.933 0.667 CB 1.851 16 residues pruned to eliminate duplicates Z: 9 13.792 1.678 0.562 0.854 1.000 0.750 O 1.374 9 residues pruned to eliminate duplicates Z: 20 22.383 2.121 0.657 0.443 0.947 0.632 CB 1.636 20 residues pruned to eliminate duplicates Z: 64 69.220 2.489 0.671 0.637 0.921 0.730 CB 2.002 64 residues pruned to eliminate duplicates Z: 25 70.331 2.515 0.965 0.925 1.000 0.958 C 2.039 25 residues pruned to eliminate duplicates Z: 6 2.540 1.601 -0.306 0.687 1.000 1.000 CA 0.861 6 residues pruned to eliminate duplicates Z: 7 16.860 2.091 0.486 0.760 1.000 0.667 CA 1.758 7 residues pruned to eliminate duplicates Z: 7 9.864 1.942 0.008 0.870 1.000 0.833 CB 1.502 7 residues pruned to eliminate duplicates Z: 62 37.455 2.401 0.559 0.464 0.787 0.557 CB 1.688 62 residues pruned to eliminate duplicates Z: 8 15.993 2.144 0.136 0.889 1.000 0.857 CB 1.787 8 residues pruned to eliminate duplicates Z: 22 13.079 2.072 0.364 0.436 0.810 0.571 CB 1.333 22 residues pruned to eliminate duplicates Z: 20 10.141 1.936 0.592 0.356 0.632 0.368 CB 1.396 20 residues pruned to eliminate duplicates Z: 31 38.575 2.294 0.913 0.569 0.900 0.600 CB 1.669 31 residues pruned to eliminate duplicates Z: 23 40.094 2.385 0.942 0.732 0.909 0.727 CB 1.648 23 residues pruned to eliminate duplicates Z: 7 3.151 1.962 0.117 0.263 0.667 0.667 CB 1.154 Z: 54 46.346 2.343 0.719 0.556 0.906 0.660 CB 1.653 54 residues pruned to eliminate duplicates Z: 6 10.704 1.976 0.627 0.552 1.000 0.600 CB 1.415 6 residues pruned to eliminate duplicates Z: 7 10.374 2.003 0.748 0.486 0.833 0.333 CB 1.472 7 residues pruned to eliminate duplicates Z: 21 30.013 2.418 0.470 0.628 0.950 0.650 CA 1.762 21 residues pruned to eliminate duplicates Z: 6 3.568 1.583 0.294 0.408 0.800 0.400 CB 1.072 Z: 39 44.322 2.555 0.627 0.550 0.947 0.711 CB 1.738 39 residues pruned to eliminate duplicates Z: 6 3.759 1.767 0.367 0.654 0.800 0.800 CB 0.754 Z: 9 16.483 2.157 0.407 0.840 1.000 0.500 CB 1.433 9 residues pruned to eliminate duplicates Z: 12 12.651 2.095 0.262 0.651 0.909 0.727 CB 1.379 12 residues pruned to eliminate duplicates Z: 7 12.384 2.038 1.296 0.500 1.000 0.667 N 1.081 Z: 28 38.636 2.377 0.542 0.625 1.000 0.667 CB 1.802 28 residues pruned to eliminate duplicates Z: 7 6.118 1.881 0.524 0.493 0.667 0.667 CA 1.316 7 residues pruned to eliminate duplicates Z: 9 8.649 1.821 0.636 0.454 0.875 0.750 CB 1.230 8 residues pruned to eliminate duplicates Z: 21 35.622 2.363 0.627 0.832 0.900 0.800 CB 1.727 21 residues pruned to eliminate duplicates Z: 26 31.242 2.249 0.886 0.477 0.880 0.600 CB 1.714 26 residues pruned to eliminate duplicates Z: 39 20.642 2.275 0.457 0.369 0.789 0.632 CB 1.473 39 residues pruned to eliminate duplicates Z: 19 17.218 1.977 0.767 0.500 0.889 0.500 CB 1.307 19 residues pruned to eliminate duplicates Z: 8 20.508 2.160 0.652 0.839 1.000 0.714 CB 1.622 8 residues pruned to eliminate duplicates Z: 16 31.656 2.355 0.981 0.550 0.933 0.467 CA 1.788 16 residues pruned to eliminate duplicates Z: 64 43.074 2.330 0.662 0.473 0.873 0.635 CB 1.650 64 residues pruned to eliminate duplicates Z: 103 45.706 2.251 0.593 0.453 0.853 0.588 CB 1.552 109 residues pruned to eliminate duplicates Z: 18 29.952 2.328 0.491 0.820 1.000 0.882 CB 1.585 18 residues pruned to eliminate duplicates Z: 15 39.133 2.350 0.880 0.942 0.929 0.643 CB 1.768 15 residues pruned to eliminate duplicates Z: 70 78.508 2.495 0.733 0.626 0.971 0.696 CB 2.000 70 residues pruned to eliminate duplicates Z: 12 13.500 2.023 0.476 0.457 0.909 0.455 CB 1.566 12 residues pruned to eliminate duplicates Z: 19 28.449 2.467 0.809 0.465 0.833 0.500 CA 1.869 19 residues pruned to eliminate duplicates Z: 14 15.779 2.074 0.922 0.444 0.692 0.308 CB 1.679 14 residues pruned to eliminate duplicates Z: 31 38.322 2.335 0.804 0.572 1.000 0.733 CB 1.550 31 residues pruned to eliminate duplicates Z: 29 43.167 2.455 0.817 0.609 0.893 0.643 CA 1.846 29 residues pruned to eliminate duplicates Z: 29 36.335 2.471 0.571 0.585 0.929 0.679 CB 1.756 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.224 1.831 0.736 0.294 0.800 0.600 C 1.379 Z: 6 4.187 1.649 0.513 0.289 0.800 0.800 CA 1.189 6 residues pruned to eliminate duplicates Z: 64 72.882 2.507 0.740 0.638 0.968 0.730 CB 1.911 64 residues pruned to eliminate duplicates Z: 87 77.623 2.437 0.790 0.598 0.942 0.616 CB 1.856 87 residues pruned to eliminate duplicates Z: 117 91.026 2.504 0.770 0.595 0.931 0.690 CB 1.870 117 residues pruned to eliminate duplicates Z: 109 93.764 2.506 0.813 0.613 0.944 0.639 CB 1.890 109 residues pruned to eliminate duplicates Z: 78 49.835 2.504 0.563 0.468 0.896 0.571 CB 1.673 78 residues pruned to eliminate duplicates Z: 37 43.661 2.581 0.571 0.578 0.889 0.639 CB 1.874 37 residues pruned to eliminate duplicates Z: 81 77.849 2.435 0.806 0.607 0.963 0.663 CB 1.858 81 residues pruned to eliminate duplicates Z: 38 51.795 2.628 0.681 0.591 0.919 0.622 CB 1.922 38 residues pruned to eliminate duplicates Z: 39 47.078 2.558 0.571 0.581 0.947 0.632 CB 1.855 39 residues pruned to eliminate duplicates Z: 33 58.396 2.683 0.831 0.701 0.906 0.688 CB 1.931 33 residues pruned to eliminate duplicates Z: 53 50.993 2.585 0.599 0.540 0.904 0.692 CB 1.820 53 residues pruned to eliminate duplicates Z: 54 46.265 2.445 0.666 0.515 0.906 0.642 CB 1.697 54 residues pruned to eliminate duplicates Z: 38 48.161 2.530 0.632 0.560 0.946 0.676 CB 1.913 38 residues pruned to eliminate duplicates Z: 33 53.848 2.645 0.703 0.626 0.938 0.688 CB 2.002 33 residues pruned to eliminate duplicates Z: 95 51.126 2.408 0.558 0.495 0.851 0.543 CB 1.660 95 residues pruned to eliminate duplicates Z: 43 38.993 2.431 0.579 0.545 0.857 0.690 CB 1.751 43 residues pruned to eliminate duplicates Z: 38 43.837 2.546 0.557 0.577 0.919 0.676 CB 1.837 38 residues pruned to eliminate duplicates Z: 38 47.068 2.584 0.602 0.583 0.919 0.649 CB 1.879 38 residues pruned to eliminate duplicates Z: 114 95.065 2.505 0.784 0.619 0.947 0.690 CB 1.887 114 residues pruned to eliminate duplicates Z: 36 45.902 2.451 0.583 0.588 0.943 0.686 CB 1.949 36 residues pruned to eliminate duplicates Z: 33 57.209 2.674 0.740 0.701 0.938 0.719 CB 1.930 33 residues pruned to eliminate duplicates Z: 59 52.499 2.594 0.682 0.512 0.879 0.603 CB 1.775 59 residues pruned to eliminate duplicates Z: 35 54.430 2.621 0.696 0.658 0.971 0.735 CB 1.870 35 residues pruned to eliminate duplicates Z: 37 51.160 2.589 0.637 0.605 0.972 0.694 CB 1.873 37 residues pruned to eliminate duplicates Z: 92 68.394 2.510 0.708 0.524 0.923 0.604 CB 1.770 92 residues pruned to eliminate duplicates Z: 48 56.368 2.589 0.684 0.585 0.936 0.617 CB 1.856 48 residues pruned to eliminate duplicates Z: 117 92.957 2.481 0.781 0.600 0.966 0.724 CB 1.839 117 residues pruned to eliminate duplicates Z: 37 48.275 2.590 0.621 0.574 0.917 0.639 CB 1.947 37 residues pruned to eliminate duplicates Z: 35 56.185 2.639 0.802 0.625 0.941 0.706 CB 1.914 35 residues pruned to eliminate duplicates Z: 114 95.329 2.520 0.782 0.628 0.938 0.699 CB 1.888 114 residues pruned to eliminate duplicates Z: 53 58.530 2.610 0.792 0.527 0.904 0.635 CB 1.870 53 residues pruned to eliminate duplicates Z: 37 54.329 2.598 0.703 0.641 0.972 0.611 CB 1.845 37 residues pruned to eliminate duplicates Z: 40 51.060 2.543 0.717 0.583 0.923 0.615 CB 1.873 40 residues pruned to eliminate duplicates Z: 52 54.994 2.437 0.735 0.572 0.980 0.569 CB 1.734 52 residues pruned to eliminate duplicates Z: 37 56.575 2.584 0.862 0.651 0.944 0.639 CB 1.803 37 residues pruned to eliminate duplicates Z: 114 102.424 2.525 0.815 0.635 0.973 0.673 CB 1.904 114 residues pruned to eliminate duplicates Z: 38 45.634 2.474 0.720 0.610 0.892 0.649 CB 1.781 38 residues pruned to eliminate duplicates Z: 86 87.097 2.599 0.696 0.674 0.929 0.718 CB 1.965 86 residues pruned to eliminate duplicates Z: 85 89.934 2.595 0.740 0.684 0.940 0.702 CB 1.952 85 residues pruned to eliminate duplicates Z: 100 88.533 2.516 0.729 0.642 0.939 0.727 CB 1.906 100 residues pruned to eliminate duplicates Z: 77 74.767 2.484 0.737 0.619 0.934 0.684 CB 1.903 77 residues pruned to eliminate duplicates Z: 63 80.526 2.519 0.842 0.703 0.935 0.742 CB 1.958 63 residues pruned to eliminate duplicates Z: 84 71.376 2.438 0.706 0.575 0.940 0.614 CB 1.864 84 residues pruned to eliminate duplicates Z: 64 76.806 2.523 0.776 0.664 0.952 0.730 CB 1.948 64 residues pruned to eliminate duplicates Z: 79 77.689 2.457 0.801 0.610 0.936 0.679 CB 1.914 79 residues pruned to eliminate duplicates Z: 76 80.323 2.495 0.788 0.621 0.947 0.707 CB 1.960 75 residues pruned to eliminate duplicates Z: 24 55.786 2.601 0.630 0.881 0.913 0.783 CA 2.176 24 residues pruned to eliminate duplicates Z: 72 66.301 2.448 0.794 0.592 0.901 0.676 CB 1.820 72 residues pruned to eliminate duplicates Z: 57 80.880 2.556 0.786 0.694 0.964 0.804 CB 2.056 57 residues pruned to eliminate duplicates Z: 57 63.584 2.533 0.613 0.663 0.929 0.696 CB 1.925 57 residues pruned to eliminate duplicates Z: 81 73.887 2.418 0.766 0.596 0.925 0.675 CB 1.907 81 residues pruned to eliminate duplicates Z: 85 73.324 2.415 0.789 0.578 0.940 0.619 CB 1.827 85 residues pruned to eliminate duplicates Z: 28 48.936 2.419 0.595 0.777 1.000 0.704 CA 1.912 28 residues pruned to eliminate duplicates Z: 71 69.827 2.481 0.654 0.617 0.914 0.743 CB 1.992 71 residues pruned to eliminate duplicates Z: 64 83.932 2.552 0.818 0.684 0.968 0.794 CB 1.988 64 residues pruned to eliminate duplicates Z: 24 48.988 2.599 0.359 0.897 0.957 0.957 CA 2.164 24 residues pruned to eliminate duplicates Z: 59 72.904 2.560 0.747 0.673 0.914 0.759 CB 1.997 59 residues pruned to eliminate duplicates Z: 59 75.938 2.514 0.774 0.692 0.948 0.741 CB 1.978 59 residues pruned to eliminate duplicates Z: 44 56.566 2.429 0.706 0.659 0.930 0.744 CB 1.932 44 residues pruned to eliminate duplicates Z: 63 79.354 2.561 0.758 0.675 0.952 0.742 CB 2.002 63 residues pruned to eliminate duplicates Z: 77 77.417 2.512 0.712 0.664 0.921 0.776 CB 1.927 77 residues pruned to eliminate duplicates Z: 57 75.393 2.554 0.760 0.683 0.946 0.750 CB 2.003 57 residues pruned to eliminate duplicates Z: 63 78.919 2.537 0.800 0.646 0.952 0.710 CB 2.013 63 residues pruned to eliminate duplicates Z: 82 78.341 2.477 0.840 0.609 0.914 0.642 CB 1.886 82 residues pruned to eliminate duplicates Z: 62 74.234 2.524 0.770 0.639 0.951 0.721 CB 1.964 62 residues pruned to eliminate duplicates Z: 77 71.871 2.488 0.764 0.593 0.895 0.658 CB 1.922 77 residues pruned to eliminate duplicates Z: 58 80.880 2.555 0.834 0.690 0.965 0.719 CB 1.991 58 residues pruned to eliminate duplicates Z: 57 83.048 2.568 0.908 0.683 0.964 0.732 CB 1.984 57 residues pruned to eliminate duplicates Z: 83 70.481 2.430 0.763 0.579 0.915 0.659 CB 1.842 83 residues pruned to eliminate duplicates Z: 57 92.274 2.569 0.917 0.703 1.000 0.679 CB 2.081 57 residues pruned to eliminate duplicates Z: 64 82.049 2.507 0.931 0.662 0.952 0.730 CB 1.930 64 residues pruned to eliminate duplicates Z: 78 73.642 2.466 0.732 0.603 0.935 0.727 CB 1.906 78 residues pruned to eliminate duplicates Z: 59 81.395 2.549 0.728 0.701 0.983 0.793 CA 2.056 59 residues pruned to eliminate duplicates Z: 88 70.224 2.356 0.817 0.575 0.920 0.632 CB 1.779 88 residues pruned to eliminate duplicates Z: 83 75.268 2.442 0.843 0.572 0.915 0.659 CB 1.884 83 residues pruned to eliminate duplicates Z: 63 85.522 2.533 0.845 0.685 0.984 0.742 CB 1.994 63 residues pruned to eliminate duplicates Z: 56 85.019 2.575 0.833 0.707 0.982 0.800 CB 2.050 56 residues pruned to eliminate duplicates Z: 58 81.085 2.551 0.860 0.700 0.965 0.772 CB 1.955 58 residues pruned to eliminate duplicates Z: 30 37.902 2.400 0.579 0.536 0.931 0.655 CB 1.925 30 residues pruned to eliminate duplicates Z: 57 86.467 2.566 0.863 0.710 0.982 0.786 CB 2.034 57 residues pruned to eliminate duplicates Z: 82 77.196 2.436 0.856 0.583 0.914 0.716 CB 1.918 82 residues pruned to eliminate duplicates Z: 63 89.920 2.537 0.893 0.684 1.000 0.758 CB 2.008 63 residues pruned to eliminate duplicates Z: 57 87.752 2.561 0.942 0.707 0.964 0.821 CB 2.026 57 residues pruned to eliminate duplicates Z: 63 81.975 2.511 0.820 0.682 0.984 0.742 CB 1.959 63 residues pruned to eliminate duplicates Z: 64 82.671 2.507 0.873 0.665 0.984 0.730 CB 1.934 64 residues pruned to eliminate duplicates Z: 64 85.410 2.523 0.897 0.687 0.952 0.730 CB 1.989 64 residues pruned to eliminate duplicates Z: 83 66.666 2.408 0.767 0.544 0.902 0.610 CB 1.836 83 residues pruned to eliminate duplicates Z: 72 71.340 2.439 0.800 0.603 0.915 0.746 CA 1.910 72 residues pruned to eliminate duplicates Z: 85 64.956 2.399 0.686 0.557 0.929 0.619 CB 1.785 85 residues pruned to eliminate duplicates Z: 62 75.641 2.549 0.777 0.649 0.934 0.705 CB 1.991 62 residues pruned to eliminate duplicates Z: 31 12.113 1.974 0.514 0.261 0.767 0.433 CB 1.268 31 residues pruned to eliminate duplicates Z: 83 78.528 2.424 0.851 0.606 0.927 0.659 CB 1.885 83 residues pruned to eliminate duplicates Z: 69 76.219 2.502 0.806 0.621 0.941 0.647 CB 1.939 69 residues pruned to eliminate duplicates Z: 77 76.762 2.481 0.833 0.588 0.921 0.684 CB 1.931 77 residues pruned to eliminate duplicates Z: 71 79.382 2.504 0.808 0.624 0.943 0.714 CB 1.977 71 residues pruned to eliminate duplicates Z: 17 15.517 2.085 0.795 0.342 0.812 0.562 CB 1.515 17 residues pruned to eliminate duplicates Z: 103 79.529 2.419 0.792 0.580 0.951 0.627 CB 1.768 103 residues pruned to eliminate duplicates Z: 16 15.620 2.086 0.599 0.360 0.867 0.267 CB 1.623 16 residues pruned to eliminate duplicates Z: 78 73.671 2.446 0.914 0.576 0.896 0.675 CB 1.860 78 residues pruned to eliminate duplicates Z: 83 82.851 2.465 0.847 0.598 0.963 0.622 CB 1.900 83 residues pruned to eliminate duplicates Z: 51 47.437 2.451 0.658 0.565 0.900 0.660 CB 1.722 51 residues pruned to eliminate duplicates Z: 16 17.486 2.468 0.548 0.449 0.867 0.467 CB 1.438 16 residues pruned to eliminate duplicates Z: 17 22.044 2.383 0.848 0.428 0.938 0.688 CB 1.439 17 residues pruned to eliminate duplicates Z: 30 21.570 2.193 0.691 0.382 0.897 0.586 CB 1.366 30 residues pruned to eliminate duplicates Z: 67 39.912 2.364 0.664 0.413 0.879 0.500 CB 1.556 67 residues pruned to eliminate duplicates Z: 149 90.517 2.487 0.723 0.558 0.912 0.642 CB 1.799 149 residues pruned to eliminate duplicates Z: 57 44.827 2.483 0.653 0.521 0.857 0.679 CB 1.667 57 residues pruned to eliminate duplicates Z: 25 14.698 2.127 0.764 0.282 0.792 0.458 CB 1.292 25 residues pruned to eliminate duplicates Z: 26 28.950 2.321 0.895 0.428 0.880 0.600 CB 1.613 26 residues pruned to eliminate duplicates Z: 65 44.981 2.425 0.708 0.447 0.891 0.641 CB 1.610 65 residues pruned to eliminate duplicates Z: 42 28.041 2.411 0.571 0.400 0.854 0.537 CB 1.505 42 residues pruned to eliminate duplicates Z: 47 41.140 2.470 0.783 0.476 0.848 0.609 CB 1.665 47 residues pruned to eliminate duplicates Z: 76 52.713 2.524 0.663 0.464 0.867 0.587 CB 1.735 76 residues pruned to eliminate duplicates Z: 58 50.331 2.520 0.753 0.528 0.877 0.649 CB 1.674 58 residues pruned to eliminate duplicates Z: 48 25.396 2.294 0.588 0.385 0.830 0.532 CB 1.384 48 residues pruned to eliminate duplicates Z: 102 63.924 2.457 0.767 0.496 0.891 0.624 CB 1.650 102 residues pruned to eliminate duplicates Z: 13 6.153 2.152 0.236 0.289 0.667 0.417 CB 1.269 13 residues pruned to eliminate duplicates Z: 73 43.584 2.395 0.526 0.431 0.875 0.597 CB 1.726 73 residues pruned to eliminate duplicates Z: 76 49.298 2.516 0.580 0.486 0.853 0.587 CB 1.702 76 residues pruned to eliminate duplicates Z: 25 17.500 2.233 0.479 0.363 0.750 0.458 CB 1.672 25 residues pruned to eliminate duplicates Z: 39 26.984 2.342 0.532 0.403 0.816 0.579 CB 1.656 39 residues pruned to eliminate duplicates Z: 44 27.665 2.385 0.658 0.392 0.791 0.488 CB 1.512 44 residues pruned to eliminate duplicates Z: 42 27.238 2.346 0.556 0.381 0.854 0.512 CB 1.549 42 residues pruned to eliminate duplicates Z: 41 28.529 2.420 0.752 0.386 0.800 0.575 CB 1.501 41 residues pruned to eliminate duplicates Z: 25 19.205 2.284 0.383 0.378 0.875 0.542 CB 1.615 25 residues pruned to eliminate duplicates Z: 20 17.185 2.203 0.481 0.382 0.842 0.421 CB 1.627 20 residues pruned to eliminate duplicates Z: 47 28.642 2.310 0.607 0.366 0.848 0.457 CB 1.549 47 residues pruned to eliminate duplicates Z: 60 37.543 2.389 0.635 0.403 0.864 0.525 CB 1.603 60 residues pruned to eliminate duplicates Z: 20 16.894 2.251 0.443 0.423 0.842 0.421 CB 1.535 20 residues pruned to eliminate duplicates Z: 42 29.659 2.321 0.685 0.407 0.854 0.537 CB 1.529 42 residues pruned to eliminate duplicates Z: 159 93.857 2.453 0.765 0.556 0.924 0.620 CB 1.768 159 residues pruned to eliminate duplicates Z: 80 54.175 2.453 0.696 0.482 0.886 0.633 CB 1.684 80 residues pruned to eliminate duplicates Z: 60 37.372 2.394 0.662 0.409 0.847 0.610 CB 1.588 60 residues pruned to eliminate duplicates Z: 75 51.259 2.432 0.641 0.503 0.892 0.527 CB 1.670 75 residues pruned to eliminate duplicates Z: 22 21.100 2.259 0.686 0.369 0.857 0.476 CB 1.624 22 residues pruned to eliminate duplicates Z: 46 26.502 2.291 0.685 0.352 0.800 0.578 CB 1.502 46 residues pruned to eliminate duplicates Z: 21 21.458 2.234 0.802 0.410 0.800 0.350 CB 1.638 21 residues pruned to eliminate duplicates Z: 161 93.328 2.460 0.786 0.543 0.931 0.631 CB 1.728 161 residues pruned to eliminate duplicates Z: 82 49.107 2.350 0.598 0.454 0.877 0.667 CB 1.738 82 residues pruned to eliminate duplicates Z: 76 46.852 2.349 0.574 0.478 0.880 0.547 CB 1.701 76 residues pruned to eliminate duplicates Z: 26 18.959 2.216 0.592 0.371 0.840 0.440 CB 1.468 26 residues pruned to eliminate duplicates Z: 86 44.372 2.354 0.576 0.432 0.835 0.600 CB 1.666 86 residues pruned to eliminate duplicates Z: 62 42.190 2.393 0.550 0.443 0.885 0.574 CB 1.745 62 residues pruned to eliminate duplicates Z: 10 9.580 1.972 0.541 0.479 0.778 0.111 CB 1.380 10 residues pruned to eliminate duplicates Z: 79 47.580 2.318 0.586 0.480 0.872 0.641 CB 1.715 79 residues pruned to eliminate duplicates Z: 41 30.386 2.307 0.594 0.405 0.875 0.450 CB 1.650 41 residues pruned to eliminate duplicates Z: 20 26.101 2.460 0.477 0.467 0.947 0.632 CB 1.799 20 residues pruned to eliminate duplicates Z: 98 52.304 2.364 0.658 0.456 0.856 0.557 CB 1.656 98 residues pruned to eliminate duplicates Z: 99 54.124 2.363 0.647 0.442 0.898 0.500 CB 1.661 99 residues pruned to eliminate duplicates Z: 67 41.656 2.296 0.625 0.486 0.848 0.530 CB 1.643 67 residues pruned to eliminate duplicates Z: 80 51.931 2.315 0.656 0.542 0.873 0.620 CB 1.674 80 residues pruned to eliminate duplicates Z: 14 30.846 2.468 0.791 0.599 0.923 0.692 CB 1.908 14 residues pruned to eliminate duplicates Z: 54 40.742 2.355 0.582 0.543 0.868 0.660 CB 1.659 54 residues pruned to eliminate duplicates Z: 13 34.743 2.561 0.752 0.697 1.000 0.667 CB 1.869 13 residues pruned to eliminate duplicates Z: 102 49.663 2.352 0.601 0.441 0.881 0.515 CB 1.582 102 residues pruned to eliminate duplicates Z: 107 46.385 2.287 0.579 0.445 0.830 0.566 CB 1.591 107 residues pruned to eliminate duplicates Z: 27 43.118 2.462 0.746 0.637 0.962 0.615 CB 1.799 27 residues pruned to eliminate duplicates Z: 50 42.837 2.316 0.624 0.547 0.898 0.653 CB 1.730 50 residues pruned to eliminate duplicates Z: 99 51.997 2.346 0.709 0.439 0.847 0.561 CB 1.648 99 residues pruned to eliminate duplicates Z: 104 51.333 2.364 0.622 0.457 0.864 0.583 CB 1.594 104 residues pruned to eliminate duplicates Z: 40 36.930 2.303 0.591 0.536 0.923 0.692 CB 1.688 40 residues pruned to eliminate duplicates Z: 53 42.676 2.298 0.549 0.555 0.923 0.712 CB 1.707 53 residues pruned to eliminate duplicates Z: 24 34.417 2.286 0.860 0.611 0.957 0.696 CB 1.589 24 residues pruned to eliminate duplicates Z: 137 66.549 2.421 0.631 0.483 0.882 0.588 CB 1.666 137 residues pruned to eliminate duplicates Z: 36 35.002 2.335 0.648 0.576 0.914 0.686 CB 1.563 36 residues pruned to eliminate duplicates Z: 85 48.805 2.368 0.688 0.453 0.893 0.607 CB 1.565 85 residues pruned to eliminate duplicates Z: 46 39.202 2.275 0.566 0.567 0.933 0.689 CB 1.647 46 residues pruned to eliminate duplicates Z: 82 50.437 2.281 0.652 0.496 0.889 0.568 CB 1.680 82 residues pruned to eliminate duplicates Z: 35 43.396 2.400 0.696 0.618 0.971 0.765 CB 1.685 35 residues pruned to eliminate duplicates Z: 45 36.669 2.239 0.646 0.549 0.886 0.614 CB 1.613 45 residues pruned to eliminate duplicates Z: 26 29.713 2.251 0.642 0.567 1.000 0.640 CB 1.507 26 residues pruned to eliminate duplicates Z: 56 43.977 2.286 0.595 0.544 0.945 0.727 CB 1.647 56 residues pruned to eliminate duplicates Z: 27 28.162 2.251 0.727 0.576 0.923 0.615 CB 1.431 27 residues pruned to eliminate duplicates Z: 138 67.531 2.418 0.637 0.483 0.861 0.569 CB 1.722 138 residues pruned to eliminate duplicates Z: 55 48.867 2.311 0.741 0.566 0.944 0.667 CB 1.642 55 residues pruned to eliminate duplicates Z: 32 24.019 2.180 0.497 0.443 0.903 0.581 CB 1.552 32 residues pruned to eliminate duplicates Z: 49 28.743 2.131 0.529 0.443 0.833 0.562 CB 1.620 49 residues pruned to eliminate duplicates Z: 45 37.829 2.300 0.557 0.557 0.909 0.636 CB 1.657 45 residues pruned to eliminate duplicates Z: 54 32.997 2.215 0.610 0.492 0.849 0.566 CB 1.509 54 residues pruned to eliminate duplicates Z: 27 24.652 2.180 0.653 0.452 0.885 0.615 CB 1.593 27 residues pruned to eliminate duplicates Z: 55 46.646 2.344 0.622 0.541 0.963 0.611 CB 1.665 55 residues pruned to eliminate duplicates Z: 32 20.358 2.037 0.423 0.381 0.935 0.516 CB 1.530 32 residues pruned to eliminate duplicates Z: 29 22.575 2.155 0.470 0.411 0.893 0.536 CB 1.656 29 residues pruned to eliminate duplicates Z: 33 22.310 2.109 0.660 0.447 0.781 0.562 CB 1.522 33 residues pruned to eliminate duplicates Z: 23 21.795 2.161 0.480 0.452 0.909 0.545 CB 1.679 23 residues pruned to eliminate duplicates Z: 26 25.410 2.205 0.556 0.466 0.920 0.600 CB 1.667 26 residues pruned to eliminate duplicates Z: 36 20.587 2.087 0.483 0.402 0.857 0.600 CB 1.454 36 residues pruned to eliminate duplicates Z: 44 35.195 2.248 0.542 0.560 0.884 0.628 CB 1.653 44 residues pruned to eliminate duplicates Z: 100 49.937 2.308 0.652 0.473 0.879 0.596 CB 1.540 100 residues pruned to eliminate duplicates Z: 101 48.406 2.316 0.661 0.406 0.890 0.590 CB 1.560 101 residues pruned to eliminate duplicates Z: 36 21.604 2.041 0.553 0.393 0.857 0.571 CB 1.506 36 residues pruned to eliminate duplicates Z: 56 48.395 2.351 0.684 0.575 0.909 0.691 CB 1.687 56 residues pruned to eliminate duplicates Z: 134 67.357 2.409 0.688 0.511 0.887 0.602 CB 1.601 134 residues pruned to eliminate duplicates Z: 104 52.514 2.355 0.659 0.447 0.883 0.553 CB 1.582 104 residues pruned to eliminate duplicates Z: 46 34.385 2.245 0.506 0.536 0.889 0.600 CB 1.647 46 residues pruned to eliminate duplicates Z: 47 39.448 2.294 0.532 0.539 0.978 0.674 CB 1.627 47 residues pruned to eliminate duplicates Z: 24 21.879 2.156 0.455 0.480 0.913 0.609 CB 1.626 24 residues pruned to eliminate duplicates Z: 34 17.902 2.101 0.368 0.378 0.818 0.515 CB 1.510 34 residues pruned to eliminate duplicates Z: 48 35.781 2.275 0.589 0.510 0.894 0.617 CB 1.600 48 residues pruned to eliminate duplicates Z: 67 40.420 2.236 0.511 0.524 0.909 0.621 CB 1.581 67 residues pruned to eliminate duplicates Z: 7 7.292 2.027 0.443 0.306 0.833 0.333 CA 1.515 7 residues pruned to eliminate duplicates Z: 7 8.998 2.027 0.751 0.332 0.833 0.333 CA 1.493 7 residues pruned to eliminate duplicates Z: 10 7.403 2.004 0.706 0.223 0.667 0.222 CA 1.498 10 residues pruned to eliminate duplicates Z: 34 27.550 2.189 0.616 0.420 0.909 0.576 CB 1.622 34 residues pruned to eliminate duplicates Z: 7 9.392 2.017 0.826 0.340 0.833 0.500 CA 1.487 7 residues pruned to eliminate duplicates Z: 10 6.756 1.933 0.692 0.218 0.667 0.444 CA 1.440 10 residues pruned to eliminate duplicates Z: 25 35.615 2.359 0.887 0.555 0.875 0.750 CB 1.769 25 residues pruned to eliminate duplicates Z: 27 26.330 2.275 0.617 0.527 0.808 0.615 CB 1.693 27 residues pruned to eliminate duplicates Z: 37 36.095 2.173 0.861 0.550 0.917 0.639 CB 1.546 54 residues pruned to eliminate duplicates Z: 37 32.237 2.205 0.645 0.501 0.972 0.583 CB 1.521 37 residues pruned to eliminate duplicates Z: 23 30.310 2.325 0.913 0.615 0.864 0.682 CB 1.509 23 residues pruned to eliminate duplicates Z: 37 31.089 2.253 0.575 0.557 0.889 0.639 CB 1.555 37 residues pruned to eliminate duplicates Z: 32 39.011 2.309 0.780 0.582 0.968 0.742 CB 1.628 32 residues pruned to eliminate duplicates Z: 29 35.494 2.288 0.802 0.625 0.929 0.643 CB 1.557 29 residues pruned to eliminate duplicates Z: 37 33.926 2.229 0.684 0.555 0.917 0.611 CB 1.557 37 residues pruned to eliminate duplicates Z: 31 43.286 2.356 0.927 0.631 0.967 0.733 CB 1.593 31 residues pruned to eliminate duplicates Z: 40 34.278 2.161 0.759 0.537 0.949 0.692 CB 1.468 40 residues pruned to eliminate duplicates Z: 32 36.573 2.307 0.706 0.619 0.935 0.742 CB 1.595 32 residues pruned to eliminate duplicates Z: 29 24.118 2.244 0.667 0.494 0.857 0.500 CB 1.431 29 residues pruned to eliminate duplicates Z: 52 52.000 2.394 0.871 0.555 0.882 0.529 CB 1.747 52 residues pruned to eliminate duplicates Z: 60 52.979 2.367 0.756 0.536 0.915 0.542 CB 1.750 60 residues pruned to eliminate duplicates Z: 48 59.496 2.498 0.879 0.605 0.915 0.596 CB 1.830 48 residues pruned to eliminate duplicates Z: 31 53.110 2.519 0.959 0.636 0.900 0.700 CB 1.921 31 residues pruned to eliminate duplicates Z: 31 54.927 2.507 0.988 0.636 0.933 0.633 CB 1.898 31 residues pruned to eliminate duplicates Z: 31 56.651 2.519 0.969 0.643 0.967 0.600 CB 1.887 31 residues pruned to eliminate duplicates Z: 30 62.284 2.557 1.058 0.655 0.966 0.759 CB 1.972 30 residues pruned to eliminate duplicates Z: 34 48.779 2.417 0.890 0.633 0.879 0.758 CB 1.867 34 residues pruned to eliminate duplicates Z: 45 46.200 2.392 0.932 0.506 0.886 0.523 CB 1.690 45 residues pruned to eliminate duplicates Z: 32 48.803 2.507 0.966 0.588 0.903 0.452 CB 1.810 32 residues pruned to eliminate duplicates Z: 31 58.269 2.492 0.937 0.675 0.967 0.667 CB 1.941 31 residues pruned to eliminate duplicates Z: 20 22.425 2.221 0.868 0.360 0.789 0.421 CB 1.826 20 residues pruned to eliminate duplicates Z: 32 58.581 2.510 1.019 0.663 0.935 0.710 CB 1.908 32 residues pruned to eliminate duplicates Z: 30 54.752 2.551 0.853 0.661 0.931 0.690 CA 1.989 30 residues pruned to eliminate duplicates Z: 32 51.761 2.533 0.910 0.631 0.903 0.645 CB 1.882 32 residues pruned to eliminate duplicates Z: 31 59.882 2.538 0.917 0.649 1.000 0.733 CB 1.956 31 residues pruned to eliminate duplicates Z: 31 55.418 2.532 1.074 0.651 0.933 0.600 CB 1.794 31 residues pruned to eliminate duplicates Z: 35 49.095 2.427 0.875 0.589 0.941 0.618 CB 1.805 35 residues pruned to eliminate duplicates Z: 49 67.190 2.519 0.910 0.635 0.938 0.667 CB 1.895 49 residues pruned to eliminate duplicates Z: 31 52.821 2.507 0.883 0.633 0.933 0.700 CA 1.932 31 residues pruned to eliminate duplicates Z: 60 60.993 2.404 0.773 0.606 0.949 0.644 CB 1.775 60 residues pruned to eliminate duplicates Z: 31 53.963 2.508 0.891 0.662 0.933 0.733 CB 1.915 31 residues pruned to eliminate duplicates Z: 31 51.128 2.500 0.785 0.659 0.933 0.700 CB 1.933 31 residues pruned to eliminate duplicates Z: 32 53.197 2.540 0.923 0.628 0.903 0.613 CB 1.921 32 residues pruned to eliminate duplicates Z: 33 49.988 2.461 0.961 0.613 0.875 0.562 CB 1.880 33 residues pruned to eliminate duplicates Z: 31 53.010 2.524 0.917 0.635 0.933 0.667 CB 1.889 31 residues pruned to eliminate duplicates Z: 30 58.397 2.552 1.045 0.641 0.931 0.586 CB 1.955 30 residues pruned to eliminate duplicates Z: 32 52.127 2.493 0.917 0.619 0.935 0.613 CB 1.872 32 residues pruned to eliminate duplicates Z: 32 50.114 2.481 0.878 0.643 0.903 0.613 CB 1.871 32 residues pruned to eliminate duplicates Z: 32 53.959 2.548 1.017 0.626 0.871 0.613 CB 1.923 32 residues pruned to eliminate duplicates Z: 33 49.334 2.422 0.981 0.617 0.906 0.562 CB 1.796 33 residues pruned to eliminate duplicates Z: 33 54.484 2.470 1.016 0.621 0.938 0.688 CB 1.841 33 residues pruned to eliminate duplicates Z: 31 55.942 2.540 0.899 0.650 0.933 0.700 CB 1.972 31 residues pruned to eliminate duplicates 279 residues left after pruning, divided into chains as follows: A: 7 B: 272 CC for partial structure against native data = 32.58 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.614, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.846, Connect. = 0.822 for dens.mod. cycle 3 = 0.300, Contrast = 0.853, Connect. = 0.825 for dens.mod. cycle 4 = 0.300, Contrast = 0.867, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 0.870, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 0.876, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 0.877, Connect. = 0.833 for dens.mod. cycle 8 = 0.300, Contrast = 0.880, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 0.880, Connect. = 0.834 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.53 - 2.78 - 2.42 - 2.19 - 2.03 - 1.91 - 1.81 - 1.73 - 1.66 - 1.61 0.754 0.750 0.767 0.757 0.728 0.671 0.587 0.500 0.428 0.389 0.900 0.892 0.889 0.860 0.818 0.745 0.646 0.547 0.467 0.426 N 5712 5749 5704 5846 5741 5646 5886 5761 5982 4904 Estimated mean FOM = 0.636 Pseudo-free CC = 66.73 % Best trace (cycle 1 with CC 34.71%) was saved as ./2gvk-1.6-parrot-noncs/2gvk-1.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 2.2 - Setup, data input and phasing 22.5 - FFTs and peak-searches 22.1 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1153.8 - Tripeptide search 11783.8 - Chain tracing 0.0 - NCS analysis 49.6 - B-value refinement for trace 0.5 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:35:06 Total time: 13035.28 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 218.28 Used memory is bytes: 14828984