null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:23:04 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-hancs/2gvk-1.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.ins Phases from ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.phi Native data from ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.hkl Listing output to ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.lst Phases output to ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.phs Poly-Ala trace output to ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 2 2 Allowed origin shift code: 10 56931 Reflections read from file ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.phi 56931 Reflections read from file ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.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 ?? ** = 0.300, Contrast = 0.632, Connect. = 0.803 for dens.mod. cycle 1 = 0.300, Contrast = 0.705, Connect. = 0.810 for dens.mod. cycle 2 = 0.300, Contrast = 0.830, Connect. = 0.824 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.829 for dens.mod. cycle 4 = 0.300, Contrast = 0.857, Connect. = 0.831 for dens.mod. cycle 5 = 0.300, Contrast = 0.861, Connect. = 0.833 for dens.mod. cycle 6 = 0.300, Contrast = 0.866, Connect. = 0.834 for dens.mod. cycle 7 = 0.300, Contrast = 0.868, Connect. = 0.835 for dens.mod. cycle 8 = 0.300, Contrast = 0.870, Connect. = 0.836 for dens.mod. cycle 9 = 0.300, Contrast = 0.872, Connect. = 0.836 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2036 peaks > 0.5 sigma used to seed fragment search Space for about 461 unique residues taking solvent into account 451 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 33.033 2.160 0.636 0.916 1.000 0.750 CB 1.650 B: 18 49.691 2.390 1.051 0.878 1.000 0.765 CB 1.784 C: 16 47.397 2.553 0.908 0.938 1.000 0.867 CB 1.748 17 residues pruned to eliminate duplicates D: 44 25.646 2.308 0.738 0.403 0.791 0.558 CB 1.364 E: 12 32.394 2.451 1.453 0.635 0.909 0.727 CB 1.574 F: 26 50.114 2.369 0.700 0.852 1.000 0.840 CB 1.841 G: 13 38.606 2.380 1.431 0.686 1.000 0.750 CB 1.624 12 residues pruned to eliminate duplicates H: 39 47.293 2.377 0.768 0.643 0.921 0.658 CB 1.734 20 residues pruned to eliminate duplicates I: 16 42.814 2.568 0.806 0.932 0.933 0.867 CB 1.783 16 residues pruned to eliminate duplicates J: 17 52.614 2.440 1.227 0.936 1.000 0.688 CB 1.687 16 residues pruned to eliminate duplicates K: 15 36.970 2.316 0.766 0.877 0.929 0.643 CA 1.890 16 residues pruned to eliminate duplicates L: 19 48.867 2.272 1.274 0.894 0.944 0.722 CB 1.694 19 residues pruned to eliminate duplicates M: 17 49.692 2.501 1.024 0.938 1.000 0.750 CB 1.706 17 residues pruned to eliminate duplicates N: 11 32.667 2.367 0.634 0.921 1.000 0.900 CB 1.880 11 residues pruned to eliminate duplicates O: 18 35.241 2.345 0.592 0.841 0.941 0.882 CB 1.815 18 residues pruned to eliminate duplicates P: 25 55.517 2.348 0.989 0.883 0.958 0.792 CB 1.832 25 residues pruned to eliminate duplicates Q: 85 69.794 2.307 1.022 0.593 0.940 0.667 CB 1.589 35 residues pruned to eliminate duplicates R: 15 39.933 2.287 0.972 0.880 0.929 0.929 CA 1.846 14 residues pruned to eliminate duplicates S: 25 49.967 2.346 0.802 0.916 0.958 0.917 CB 1.778 25 residues pruned to eliminate duplicates T: 18 36.574 2.390 0.633 0.871 0.941 0.882 CB 1.761 18 residues pruned to eliminate duplicates U: 16 45.132 2.471 0.819 0.899 1.000 0.933 CB 1.853 16 residues pruned to eliminate duplicates V: 29 54.987 2.396 1.044 0.799 0.893 0.714 CB 1.830 29 residues pruned to eliminate duplicates W: 12 35.039 2.229 0.955 0.897 1.000 1.000 CB 1.736 12 residues pruned to eliminate duplicates X: 15 28.204 2.435 0.367 0.927 1.000 1.000 CB 1.588 15 residues pruned to eliminate duplicates Y: 26 61.342 2.431 1.095 0.842 1.000 0.760 CB 1.795 26 residues pruned to eliminate duplicates Z: 25 48.112 2.381 0.507 0.918 1.000 0.958 CA 1.930 25 residues pruned to eliminate duplicates Z: 16 45.066 2.538 0.897 0.937 1.000 0.733 CB 1.681 16 residues pruned to eliminate duplicates Z: 16 34.238 2.161 0.941 0.912 0.933 0.733 CB 1.598 16 residues pruned to eliminate duplicates Z: 18 50.572 2.402 1.062 0.927 1.000 1.000 CB 1.735 18 residues pruned to eliminate duplicates Z: 60 42.569 2.181 0.818 0.525 0.898 0.695 CB 1.519 21 residues pruned to eliminate duplicates Z: 26 43.924 2.293 0.636 0.877 0.960 0.880 CB 1.773 26 residues pruned to eliminate duplicates Z: 25 54.311 2.369 0.688 0.915 1.000 0.958 CB 1.959 25 residues pruned to eliminate duplicates Z: 9 26.507 2.244 0.747 0.876 1.000 0.875 CB 1.737 9 residues pruned to eliminate duplicates Z: 34 45.749 2.204 1.151 0.667 0.939 0.606 CB 1.533 Z: 19 37.389 2.263 0.823 0.908 0.944 0.944 CB 1.606 19 residues pruned to eliminate duplicates Z: 16 37.546 2.186 0.982 0.883 0.933 0.800 CA 1.734 16 residues pruned to eliminate duplicates Z: 16 25.931 1.942 0.770 0.853 1.000 0.800 CA 1.440 16 residues pruned to eliminate duplicates Z: 78 62.263 2.323 0.841 0.606 0.896 0.623 CB 1.674 78 residues pruned to eliminate duplicates Z: 11 23.457 2.085 0.683 0.817 1.000 0.700 CB 1.605 11 residues pruned to eliminate duplicates Z: 11 14.798 2.024 0.364 0.838 1.000 0.900 CB 1.267 11 residues pruned to eliminate duplicates Z: 11 25.774 2.033 0.925 0.840 1.000 0.900 CA 1.554 11 residues pruned to eliminate duplicates Z: 17 48.390 2.470 1.098 0.932 0.938 0.750 CB 1.738 17 residues pruned to eliminate duplicates Z: 13 25.759 2.280 1.113 0.661 0.917 0.750 CB 1.450 13 residues pruned to eliminate duplicates Z: 19 20.181 2.215 0.976 0.492 0.833 0.556 CB 1.315 12 residues pruned to eliminate duplicates Z: 17 40.832 2.428 0.803 0.915 1.000 0.875 CB 1.649 17 residues pruned to eliminate duplicates Z: 26 65.116 2.400 1.163 0.866 1.000 0.800 CB 1.836 26 residues pruned to eliminate duplicates Z: 10 18.135 2.220 0.523 0.879 1.000 0.889 CB 1.297 10 residues pruned to eliminate duplicates Z: 43 57.789 2.381 0.880 0.682 0.952 0.786 CB 1.769 43 residues pruned to eliminate duplicates Z: 25 45.496 2.310 0.586 0.907 1.000 0.917 CB 1.802 25 residues pruned to eliminate duplicates Z: 54 48.744 2.339 0.943 0.515 0.925 0.566 CB 1.570 54 residues pruned to eliminate duplicates Z: 59 75.146 2.392 1.036 0.716 0.948 0.724 CB 1.757 59 residues pruned to eliminate duplicates Z: 17 30.030 2.071 0.621 0.858 1.000 0.875 CA 1.647 17 residues pruned to eliminate duplicates Z: 26 57.328 2.369 0.928 0.846 1.000 0.880 CB 1.865 26 residues pruned to eliminate duplicates Z: 16 51.666 2.477 1.092 0.929 1.000 0.867 CB 1.801 16 residues pruned to eliminate duplicates Z: 34 46.412 2.467 0.814 0.637 0.939 0.758 CB 1.691 34 residues pruned to eliminate duplicates Z: 64 70.321 2.388 0.961 0.663 0.984 0.730 CB 1.653 64 residues pruned to eliminate duplicates Z: 19 37.060 2.342 0.698 0.862 0.944 0.889 CB 1.708 19 residues pruned to eliminate duplicates Z: 59 35.445 2.298 0.992 0.391 0.862 0.500 CB 1.324 59 residues pruned to eliminate duplicates Z: 62 81.685 2.419 1.017 0.701 0.984 0.738 CB 1.814 64 residues pruned to eliminate duplicates Z: 11 22.916 2.075 0.783 0.804 0.900 0.800 CA 1.670 11 residues pruned to eliminate duplicates Z: 10 22.859 2.051 0.701 0.871 1.000 0.778 CB 1.594 10 residues pruned to eliminate duplicates Z: 7 13.347 2.115 0.166 0.762 1.000 0.500 CA 1.750 7 residues pruned to eliminate duplicates Z: 27 51.183 2.418 0.744 0.783 0.962 0.808 CB 1.929 27 residues pruned to eliminate duplicates Z: 10 18.237 2.164 0.542 0.856 1.000 0.778 CB 1.343 10 residues pruned to eliminate duplicates Z: 6 9.092 2.003 0.291 0.505 1.000 0.400 CA 1.564 Z: 40 35.589 2.207 0.826 0.558 0.897 0.692 CB 1.490 40 residues pruned to eliminate duplicates Z: 62 79.812 2.448 1.000 0.692 0.967 0.754 CB 1.811 62 residues pruned to eliminate duplicates Z: 6 6.378 1.645 0.645 0.728 0.800 0.800 CB 1.073 Z: 6 15.459 2.082 0.987 0.834 0.800 0.600 CA 1.566 6 residues pruned to eliminate duplicates Z: 64 76.554 2.400 0.949 0.697 0.984 0.778 CB 1.751 64 residues pruned to eliminate duplicates Z: 36 41.396 2.236 1.099 0.613 0.886 0.714 CB 1.513 36 residues pruned to eliminate duplicates Z: 78 48.339 2.352 0.762 0.476 0.883 0.623 CB 1.542 78 residues pruned to eliminate duplicates Z: 14 38.529 2.231 0.917 0.944 1.000 1.000 CB 1.731 14 residues pruned to eliminate duplicates Z: 44 35.906 2.189 0.664 0.539 0.907 0.721 CB 1.596 44 residues pruned to eliminate duplicates Z: 9 16.346 2.081 0.207 0.878 1.000 1.000 CA 1.669 9 residues pruned to eliminate duplicates Z: 10 18.513 2.166 0.495 0.869 1.000 1.000 CB 1.391 10 residues pruned to eliminate duplicates Z: 13 27.360 2.165 0.662 0.918 1.000 1.000 CB 1.547 13 residues pruned to eliminate duplicates Z: 9 21.406 2.063 0.546 0.877 1.000 1.000 CA 1.723 9 residues pruned to eliminate duplicates Z: 44 34.337 2.147 0.709 0.566 0.884 0.651 CB 1.515 44 residues pruned to eliminate duplicates Z: 34 47.303 2.356 1.067 0.641 0.909 0.576 CB 1.630 35 residues pruned to eliminate duplicates Z: 26 53.311 2.379 0.973 0.841 1.000 0.600 CB 1.694 26 residues pruned to eliminate duplicates Z: 9 22.144 2.238 0.532 0.898 1.000 0.875 CB 1.633 9 residues pruned to eliminate duplicates Z: 31 48.698 2.353 1.209 0.665 0.933 0.667 CB 1.573 31 residues pruned to eliminate duplicates Z: 9 14.495 1.847 0.672 0.758 0.875 0.375 CB 1.508 9 residues pruned to eliminate duplicates Z: 26 19.695 2.287 0.940 0.353 0.840 0.520 CB 1.239 26 residues pruned to eliminate duplicates Z: 7 10.274 2.014 -0.055 0.828 1.000 0.667 CB 1.660 7 residues pruned to eliminate duplicates Z: 64 43.021 2.230 0.835 0.489 0.857 0.556 CB 1.563 64 residues pruned to eliminate duplicates Z: 6 16.086 2.115 0.418 0.852 1.000 1.000 CA 1.774 6 residues pruned to eliminate duplicates Z: 19 17.005 2.253 0.766 0.365 0.889 0.500 CB 1.311 6 residues pruned to eliminate duplicates Z: 8 19.178 2.167 0.744 0.854 1.000 0.714 CB 1.416 8 residues pruned to eliminate duplicates Z: 17 32.960 2.162 0.641 0.892 1.000 0.688 CB 1.668 17 residues pruned to eliminate duplicates Z: 31 53.718 2.333 1.322 0.675 1.000 0.667 CB 1.541 32 residues pruned to eliminate duplicates Z: 26 54.004 2.284 0.937 0.894 1.000 0.840 CB 1.751 26 residues pruned to eliminate duplicates Z: 9 20.754 2.105 0.635 0.885 1.000 1.000 CA 1.540 9 residues pruned to eliminate duplicates Z: 10 18.317 2.221 0.434 0.884 1.000 0.778 CB 1.386 10 residues pruned to eliminate duplicates Z: 64 75.304 2.401 1.054 0.671 0.937 0.698 CB 1.754 64 residues pruned to eliminate duplicates Z: 65 62.780 2.346 0.877 0.648 0.953 0.734 CB 1.629 65 residues pruned to eliminate duplicates Z: 6 6.619 1.860 0.503 0.385 0.800 0.600 CB 1.497 Z: 29 32.902 2.232 0.951 0.593 0.821 0.643 CB 1.591 32 residues pruned to eliminate duplicates Z: 8 21.444 2.175 0.640 0.883 1.000 1.000 CA 1.643 8 residues pruned to eliminate duplicates Z: 10 20.656 2.293 0.896 0.697 0.889 0.778 CB 1.488 10 residues pruned to eliminate duplicates Z: 26 51.684 2.419 0.801 0.865 0.960 0.840 CB 1.811 26 residues pruned to eliminate duplicates Z: 16 32.833 2.123 0.828 0.893 1.000 0.600 CB 1.568 16 residues pruned to eliminate duplicates Z: 19 26.707 2.289 1.064 0.525 0.889 0.611 CB 1.462 19 residues pruned to eliminate duplicates Z: 35 45.292 2.400 1.002 0.605 0.853 0.676 CB 1.715 38 residues pruned to eliminate duplicates Z: 31 39.355 2.309 0.753 0.643 0.933 0.767 CB 1.664 31 residues pruned to eliminate duplicates Z: 63 73.047 2.409 0.939 0.676 0.968 0.694 CB 1.745 63 residues pruned to eliminate duplicates Z: 38 43.824 2.376 0.678 0.649 0.946 0.757 CB 1.662 38 residues pruned to eliminate duplicates Z: 26 57.956 2.400 0.854 0.860 1.000 0.800 CB 1.915 26 residues pruned to eliminate duplicates Z: 7 10.504 2.139 -0.109 0.871 1.000 0.833 CA 1.641 7 residues pruned to eliminate duplicates Z: 23 36.864 2.266 0.944 0.720 0.909 0.818 CB 1.608 23 residues pruned to eliminate duplicates Z: 8 11.689 1.966 0.440 0.747 0.857 0.429 CB 1.460 8 residues pruned to eliminate duplicates Z: 60 68.827 2.340 1.067 0.641 0.949 0.678 CB 1.710 60 residues pruned to eliminate duplicates Z: 59 43.330 2.244 0.836 0.533 0.897 0.621 CB 1.491 59 residues pruned to eliminate duplicates Z: 74 44.847 2.370 0.748 0.490 0.836 0.562 CB 1.531 74 residues pruned to eliminate duplicates Z: 13 22.626 2.169 0.735 0.714 0.917 0.750 CB 1.559 13 residues pruned to eliminate duplicates Z: 79 73.646 2.310 1.107 0.608 0.974 0.628 CB 1.587 79 residues pruned to eliminate duplicates Z: 7 4.424 1.833 0.471 0.407 0.667 0.500 CB 1.108 Z: 63 82.647 2.419 1.122 0.696 0.984 0.790 CB 1.738 63 residues pruned to eliminate duplicates Z: 35 43.064 2.288 0.822 0.641 0.971 0.618 CB 1.599 35 residues pruned to eliminate duplicates Z: 33 43.419 2.353 1.063 0.612 0.906 0.719 CB 1.568 33 residues pruned to eliminate duplicates Z: 9 25.746 2.354 0.593 0.918 1.000 1.000 CA 1.712 9 residues pruned to eliminate duplicates Z: 53 52.857 2.454 0.942 0.547 0.885 0.635 CB 1.660 53 residues pruned to eliminate duplicates Z: 12 16.719 2.336 0.624 0.417 0.909 0.636 CB 1.594 12 residues pruned to eliminate duplicates Z: 19 46.830 2.247 1.167 0.884 0.944 0.722 CB 1.734 19 residues pruned to eliminate duplicates Z: 8 11.039 2.014 0.971 0.553 0.714 0.429 CB 1.398 7 residues pruned to eliminate duplicates Z: 45 41.992 2.206 0.834 0.570 0.932 0.636 CB 1.569 45 residues pruned to eliminate duplicates Z: 11 9.520 2.066 0.269 0.391 0.900 0.400 CB 1.433 10 residues pruned to eliminate duplicates Z: 10 25.052 2.076 0.796 0.918 1.000 0.889 CB 1.579 10 residues pruned to eliminate duplicates Z: 10 42.285 2.382 1.193 0.927 1.000 0.667 CB 1.891 10 residues pruned to eliminate duplicates Z: 10 14.475 1.905 0.676 0.798 0.889 0.778 CB 1.310 10 residues pruned to eliminate duplicates Z: 82 69.100 2.328 0.959 0.606 0.914 0.679 CB 1.666 82 residues pruned to eliminate duplicates Z: 6 12.913 2.046 0.636 0.819 0.800 0.800 CB 1.635 6 residues pruned to eliminate duplicates Z: 41 43.819 2.444 0.743 0.591 0.900 0.700 CB 1.657 41 residues pruned to eliminate duplicates Z: 65 59.545 2.315 1.132 0.583 0.891 0.625 CB 1.563 97 residues pruned to eliminate duplicates Z: 31 48.988 2.390 1.146 0.666 0.933 0.700 CB 1.602 Z: 25 22.879 2.284 0.853 0.413 0.875 0.583 CB 1.382 25 residues pruned to eliminate duplicates Z: 14 34.208 2.205 0.795 0.934 1.000 1.000 CA 1.671 14 residues pruned to eliminate duplicates Z: 6 12.423 1.828 1.350 0.690 0.800 0.400 CB 1.358 6 residues pruned to eliminate duplicates Z: 11 34.063 2.261 1.220 0.832 0.900 0.800 CA 1.790 11 residues pruned to eliminate duplicates Z: 44 37.983 2.201 0.842 0.568 0.907 0.674 CB 1.475 44 residues pruned to eliminate duplicates Z: 9 17.380 2.181 0.614 0.804 0.875 0.625 CB 1.530 9 residues pruned to eliminate duplicates Z: 94 55.753 2.318 0.898 0.477 0.882 0.591 CB 1.525 94 residues pruned to eliminate duplicates Z: 22 23.144 2.278 0.879 0.417 0.810 0.619 CB 1.589 22 residues pruned to eliminate duplicates Z: 8 22.552 2.024 0.713 0.898 1.000 1.000 C 1.758 8 residues pruned to eliminate duplicates Z: 20 18.651 2.156 0.592 0.446 0.895 0.579 CB 1.472 20 residues pruned to eliminate duplicates Z: 79 63.400 2.300 0.990 0.559 0.923 0.577 CB 1.605 79 residues pruned to eliminate duplicates Z: 14 50.653 2.284 1.323 0.916 1.000 0.769 CB 1.870 14 residues pruned to eliminate duplicates Z: 44 38.429 2.291 0.878 0.545 0.884 0.512 CB 1.474 44 residues pruned to eliminate duplicates Z: 6 4.313 1.928 0.356 0.764 1.000 0.600 CB 0.584 6 residues pruned to eliminate duplicates Z: 7 10.634 2.057 0.164 0.833 0.833 0.833 CB 1.631 7 residues pruned to eliminate duplicates Z: 16 18.665 2.199 1.056 0.504 0.867 0.667 CB 1.225 16 residues pruned to eliminate duplicates Z: 26 56.078 2.388 0.902 0.844 1.000 0.720 CB 1.837 26 residues pruned to eliminate duplicates Z: 17 21.002 1.928 0.761 0.740 0.875 0.375 CB 1.426 17 residues pruned to eliminate duplicates Z: 26 59.404 2.404 1.048 0.853 1.000 0.680 CB 1.783 26 residues pruned to eliminate duplicates Z: 21 17.796 1.996 0.633 0.418 0.900 0.550 CB 1.479 21 residues pruned to eliminate duplicates Z: 45 38.843 2.127 0.779 0.553 0.932 0.659 CB 1.576 45 residues pruned to eliminate duplicates Z: 8 14.947 1.868 1.170 0.542 1.000 0.429 CB 1.338 8 residues pruned to eliminate duplicates Z: 22 15.846 2.017 0.733 0.448 0.810 0.476 CB 1.289 22 residues pruned to eliminate duplicates Z: 18 25.495 2.279 0.623 0.661 0.882 0.647 CB 1.632 18 residues pruned to eliminate duplicates Z: 25 18.808 2.000 0.626 0.477 0.875 0.583 CB 1.380 25 residues pruned to eliminate duplicates Z: 54 52.091 2.404 1.004 0.548 0.887 0.660 CB 1.599 54 residues pruned to eliminate duplicates Z: 9 21.838 2.032 0.842 0.873 1.000 1.000 CA 1.502 9 residues pruned to eliminate duplicates Z: 25 19.795 1.982 0.596 0.457 0.917 0.500 CB 1.456 24 residues pruned to eliminate duplicates Z: 42 26.672 2.208 0.877 0.372 0.829 0.463 CB 1.390 42 residues pruned to eliminate duplicates Z: 140 91.416 2.379 1.047 0.580 0.928 0.647 CB 1.588 138 residues pruned to eliminate duplicates Z: 9 8.514 1.864 0.136 0.863 0.875 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 18 15.988 2.086 0.589 0.467 0.824 0.588 CB 1.468 18 residues pruned to eliminate duplicates Z: 78 73.309 2.340 0.946 0.608 0.974 0.714 CB 1.700 78 residues pruned to eliminate duplicates Z: 46 39.597 2.262 0.920 0.488 0.867 0.622 CB 1.587 46 residues pruned to eliminate duplicates Z: 18 45.507 2.353 1.081 0.882 1.000 0.765 CB 1.631 18 residues pruned to eliminate duplicates Z: 25 59.780 2.381 1.112 0.899 0.958 0.875 CB 1.810 25 residues pruned to eliminate duplicates Z: 22 21.308 2.138 0.870 0.504 0.857 0.667 CB 1.351 22 residues pruned to eliminate duplicates Z: 6 13.663 2.090 0.343 0.794 1.000 0.800 CB 1.682 6 residues pruned to eliminate duplicates Z: 32 51.164 2.493 0.899 0.690 0.935 0.742 CB 1.745 32 residues pruned to eliminate duplicates Z: 33 44.037 2.332 1.052 0.596 0.938 0.656 CB 1.583 33 residues pruned to eliminate duplicates Z: 7 4.768 1.906 0.312 0.641 0.667 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 7 5.208 1.924 0.708 0.355 0.667 0.500 CB 1.135 7 residues pruned to eliminate duplicates Z: 6 8.410 2.196 0.521 0.478 0.800 0.400 CB 1.439 6 residues pruned to eliminate duplicates Z: 6 7.714 2.000 0.498 0.676 0.800 0.800 CB 1.224 6 residues pruned to eliminate duplicates Z: 17 28.820 2.062 0.804 0.837 0.938 0.625 CB 1.546 17 residues pruned to eliminate duplicates Z: 35 40.647 2.401 0.698 0.581 0.941 0.618 CB 1.680 35 residues pruned to eliminate duplicates Z: 86 64.078 2.271 0.933 0.571 0.906 0.635 CB 1.632 86 residues pruned to eliminate duplicates Z: 73 71.935 2.344 0.989 0.611 0.972 0.694 CB 1.684 73 residues pruned to eliminate duplicates Z: 7 4.949 1.496 0.520 0.536 0.833 0.500 CA 1.029 5 residues pruned to eliminate duplicates Z: 84 79.713 2.331 1.093 0.631 0.976 0.675 CB 1.625 84 residues pruned to eliminate duplicates Z: 30 46.412 2.474 0.883 0.696 0.897 0.862 CB 1.725 30 residues pruned to eliminate duplicates Z: 14 15.555 2.057 0.558 0.577 0.846 0.615 CB 1.476 14 residues pruned to eliminate duplicates Z: 64 73.648 2.374 1.050 0.673 0.952 0.714 CB 1.707 64 residues pruned to eliminate duplicates Z: 49 28.607 2.086 0.744 0.435 0.833 0.521 CB 1.457 49 residues pruned to eliminate duplicates Z: 13 14.447 2.205 0.651 0.582 0.917 0.667 CB 1.155 13 residues pruned to eliminate duplicates Z: 12 28.058 2.234 1.228 0.548 1.000 1.000 CB 1.622 12 residues pruned to eliminate duplicates Z: 23 42.770 2.371 1.111 0.695 0.909 0.818 CB 1.677 23 residues pruned to eliminate duplicates Z: 7 6.590 1.867 0.414 0.448 0.833 0.667 CB 1.289 7 residues pruned to eliminate duplicates Z: 12 11.049 2.081 0.561 0.367 0.909 0.636 CB 1.302 12 residues pruned to eliminate duplicates Z: 33 51.788 2.526 0.822 0.700 0.938 0.750 CB 1.768 33 residues pruned to eliminate duplicates Z: 6 12.265 2.044 0.526 0.791 0.800 0.800 CB 1.702 6 residues pruned to eliminate duplicates Z: 66 77.795 2.409 1.012 0.691 0.954 0.692 CB 1.753 66 residues pruned to eliminate duplicates Z: 9 23.432 2.187 0.897 0.884 0.875 0.750 CB 1.649 9 residues pruned to eliminate duplicates Z: 13 19.723 2.249 0.911 0.533 1.000 0.833 CB 1.283 13 residues pruned to eliminate duplicates Z: 16 53.445 2.578 0.943 0.942 1.000 1.000 CB 1.910 16 residues pruned to eliminate duplicates Z: 10 16.261 1.763 0.623 0.818 1.000 0.778 C 1.437 10 residues pruned to eliminate duplicates Z: 9 13.827 2.036 0.475 0.908 1.000 0.875 CB 1.156 9 residues pruned to eliminate duplicates Z: 11 12.884 2.128 0.356 0.570 0.900 0.800 CB 1.466 11 residues pruned to eliminate duplicates Z: 8 14.136 1.628 0.885 0.854 1.000 0.714 CA 1.287 10 residues pruned to eliminate duplicates Z: 6 6.387 1.571 0.622 0.605 0.800 0.600 CB 1.268 Z: 10 19.620 2.311 1.005 0.419 1.000 0.667 CB 1.536 10 residues pruned to eliminate duplicates Z: 8 18.948 2.043 0.649 0.863 1.000 0.857 CB 1.561 8 residues pruned to eliminate duplicates Z: 7 7.297 1.841 1.271 0.518 0.667 0.333 CB 1.049 7 residues pruned to eliminate duplicates Z: 10 14.328 2.096 0.687 0.431 0.889 0.444 CA 1.633 10 residues pruned to eliminate duplicates Z: 33 45.920 2.240 1.072 0.655 0.969 0.719 CB 1.563 31 residues pruned to eliminate duplicates Z: 31 43.943 2.317 1.033 0.643 0.933 0.633 CB 1.596 32 residues pruned to eliminate duplicates Z: 26 62.196 2.412 1.075 0.871 1.000 0.800 CB 1.812 26 residues pruned to eliminate duplicates Z: 25 58.253 2.308 1.250 0.895 0.958 0.750 CB 1.713 25 residues pruned to eliminate duplicates Z: 18 26.922 2.357 0.583 0.863 0.882 0.765 CB 1.454 18 residues pruned to eliminate duplicates Z: 8 7.662 1.982 0.302 0.459 0.857 0.714 CB 1.366 8 residues pruned to eliminate duplicates Z: 9 18.846 2.049 0.961 0.580 1.000 0.375 CB 1.536 9 residues pruned to eliminate duplicates Z: 8 11.831 1.914 0.985 0.464 0.857 0.429 CB 1.424 8 residues pruned to eliminate duplicates Z: 13 29.654 2.253 0.527 0.918 1.000 0.917 CA 1.755 13 residues pruned to eliminate duplicates Z: 84 68.059 2.303 0.950 0.593 0.940 0.651 CB 1.619 84 residues pruned to eliminate duplicates Z: 56 44.424 2.295 0.759 0.504 0.927 0.600 CB 1.593 56 residues pruned to eliminate duplicates Z: 7 11.858 1.771 0.801 0.675 1.000 0.667 CB 1.292 8 residues pruned to eliminate duplicates Z: 9 15.675 2.102 0.411 0.912 1.000 1.000 CB 1.324 9 residues pruned to eliminate duplicates Z: 25 56.777 2.363 0.911 0.896 1.000 0.875 CB 1.839 25 residues pruned to eliminate duplicates Z: 66 68.112 2.336 1.029 0.634 0.969 0.692 CB 1.622 66 residues pruned to eliminate duplicates Z: 13 12.240 2.209 0.841 0.302 0.750 0.583 CB 1.444 13 residues pruned to eliminate duplicates Z: 18 28.240 2.160 0.766 0.788 1.000 0.706 CB 1.395 18 residues pruned to eliminate duplicates Z: 10 16.034 2.098 0.378 0.854 1.000 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 9 18.806 2.059 0.515 0.892 1.000 1.000 CA 1.532 9 residues pruned to eliminate duplicates Z: 9 15.540 1.946 1.165 0.712 0.875 0.875 CA 1.231 9 residues pruned to eliminate duplicates Z: 6 4.766 2.011 0.266 0.346 0.800 0.600 CA 1.237 6 residues pruned to eliminate duplicates Z: 16 29.838 2.311 1.265 0.442 0.867 0.600 CB 1.803 15 residues pruned to eliminate duplicates Z: 25 49.277 2.339 0.715 0.902 1.000 0.917 CA 1.789 25 residues pruned to eliminate duplicates Z: 22 25.953 2.278 0.677 0.449 0.905 0.571 CB 1.727 22 residues pruned to eliminate duplicates Z: 80 67.535 2.317 0.942 0.584 0.937 0.646 CB 1.662 80 residues pruned to eliminate duplicates Z: 9 12.397 1.902 0.439 0.610 1.000 0.500 CA 1.443 9 residues pruned to eliminate duplicates Z: 27 23.444 2.043 0.661 0.448 0.962 0.577 CB 1.487 27 residues pruned to eliminate duplicates Z: 6 5.716 1.556 0.702 0.666 0.800 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 14 27.157 2.208 0.347 0.937 1.000 1.000 CA 1.763 14 residues pruned to eliminate duplicates Z: 14 9.699 1.852 0.408 0.376 0.923 0.538 CA 1.277 14 residues pruned to eliminate duplicates Z: 16 18.296 2.217 0.968 0.455 0.867 0.600 CB 1.308 16 residues pruned to eliminate duplicates Z: 16 15.937 2.234 0.435 0.523 0.933 0.667 CB 1.344 16 residues pruned to eliminate duplicates Z: 14 27.264 2.257 1.138 0.588 0.923 0.769 CB 1.561 14 residues pruned to eliminate duplicates Z: 17 36.214 2.440 0.597 0.921 1.000 0.938 CB 1.635 17 residues pruned to eliminate duplicates Z: 63 71.089 2.391 0.932 0.700 0.935 0.742 CB 1.741 63 residues pruned to eliminate duplicates Z: 6 3.960 1.515 0.019 0.805 1.000 1.000 CB 0.879 6 residues pruned to eliminate duplicates Z: 6 4.891 1.542 0.523 0.740 0.800 0.400 CB 0.939 6 residues pruned to eliminate duplicates Z: 28 22.875 2.289 0.783 0.394 0.852 0.556 CB 1.416 28 residues pruned to eliminate duplicates Z: 25 46.483 2.237 1.147 0.864 0.875 0.542 CB 1.655 25 residues pruned to eliminate duplicates Z: 26 54.983 2.373 0.952 0.855 1.000 0.720 CB 1.752 26 residues pruned to eliminate duplicates Z: 39 59.403 2.365 0.906 0.720 1.000 0.842 CB 1.753 39 residues pruned to eliminate duplicates Z: 39 45.578 2.345 0.876 0.593 0.974 0.711 CB 1.580 39 residues pruned to eliminate duplicates Z: 8 15.227 2.126 0.352 0.866 1.000 0.857 CA 1.466 8 residues pruned to eliminate duplicates Z: 20 20.937 2.089 0.940 0.437 0.842 0.526 CB 1.502 20 residues pruned to eliminate duplicates Z: 24 36.811 2.253 0.900 0.701 1.000 0.826 CB 1.493 24 residues pruned to eliminate duplicates Z: 14 5.722 1.866 0.228 0.247 0.615 0.385 CB 1.506 14 residues pruned to eliminate duplicates Z: 42 51.997 2.366 0.791 0.626 0.976 0.732 CB 1.745 42 residues pruned to eliminate duplicates Z: 6 3.568 1.402 0.501 0.767 0.800 0.600 CB 0.748 6 residues pruned to eliminate duplicates Z: 9 23.620 2.158 1.189 0.634 1.000 0.625 CA 1.559 9 residues pruned to eliminate duplicates Z: 33 44.108 2.328 1.101 0.619 0.938 0.625 CB 1.519 33 residues pruned to eliminate duplicates Z: 8 6.654 1.706 -0.045 0.632 1.000 0.714 O 1.364 Z: 15 25.500 2.079 0.578 0.899 1.000 0.786 CB 1.485 15 residues pruned to eliminate duplicates Z: 63 56.132 2.346 0.958 0.578 0.935 0.597 CB 1.540 63 residues pruned to eliminate duplicates Z: 64 70.549 2.396 0.954 0.660 0.984 0.730 CB 1.662 64 residues pruned to eliminate duplicates Z: 39 27.471 2.368 0.686 0.423 0.842 0.579 CB 1.436 39 residues pruned to eliminate duplicates Z: 8 19.308 2.029 0.485 0.884 1.000 1.000 CA 1.749 8 residues pruned to eliminate duplicates Z: 15 36.198 2.484 1.238 0.596 0.929 0.714 CB 1.710 15 residues pruned to eliminate duplicates Z: 14 36.148 2.135 1.095 0.934 0.923 0.692 CB 1.693 14 residues pruned to eliminate duplicates Z: 15 24.895 2.365 0.847 0.528 1.000 0.571 CB 1.481 15 residues pruned to eliminate duplicates Z: 22 44.441 2.303 0.930 0.829 0.952 0.810 CB 1.724 22 residues pruned to eliminate duplicates Z: 10 21.989 2.242 0.642 0.903 1.000 0.889 CB 1.419 11 residues pruned to eliminate duplicates Z: 22 15.974 2.086 0.529 0.433 0.857 0.571 CB 1.367 22 residues pruned to eliminate duplicates Z: 7 7.607 1.898 0.415 0.535 0.833 0.333 CB 1.340 8 residues pruned to eliminate duplicates Z: 22 30.344 2.208 1.200 0.513 0.905 0.571 CB 1.488 22 residues pruned to eliminate duplicates Z: 6 6.119 1.881 0.601 0.618 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 8 12.495 2.082 0.311 0.850 1.000 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 13 22.797 2.272 0.821 0.518 0.917 0.250 CB 1.705 13 residues pruned to eliminate duplicates Z: 11 17.668 2.018 0.920 0.524 0.800 0.800 CB 1.760 11 residues pruned to eliminate duplicates Z: 7 2.181 1.169 0.254 0.412 0.833 0.500 C 0.799 Z: 11 12.006 2.080 0.558 0.478 0.900 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 11 15.082 2.107 0.501 0.486 1.000 0.600 CB 1.530 11 residues pruned to eliminate duplicates Z: 25 43.147 2.290 0.818 0.862 0.958 0.792 CB 1.622 25 residues pruned to eliminate duplicates Z: 35 54.390 2.343 1.030 0.692 0.971 0.706 CB 1.694 35 residues pruned to eliminate duplicates Z: 33 40.817 2.337 0.892 0.585 0.906 0.656 CB 1.660 33 residues pruned to eliminate duplicates Z: 61 58.236 2.255 1.165 0.597 0.900 0.583 CB 1.560 61 residues pruned to eliminate duplicates Z: 26 45.469 2.365 1.193 0.634 0.920 0.720 CB 1.681 26 residues pruned to eliminate duplicates Z: 23 31.059 2.258 0.777 0.563 0.955 0.727 CB 1.626 23 residues pruned to eliminate duplicates Z: 26 37.428 2.339 0.992 0.545 0.960 0.760 CB 1.602 26 residues pruned to eliminate duplicates Z: 66 36.552 2.145 0.920 0.429 0.846 0.523 CB 1.400 66 residues pruned to eliminate duplicates Z: 18 14.012 1.942 0.580 0.475 0.882 0.529 CB 1.288 18 residues pruned to eliminate duplicates Z: 22 22.180 2.101 0.843 0.506 0.952 0.714 CB 1.304 22 residues pruned to eliminate duplicates Z: 23 52.214 2.403 0.812 0.908 1.000 0.909 CB 1.815 23 residues pruned to eliminate duplicates Z: 10 20.867 1.743 0.923 0.814 1.000 0.556 C 1.580 10 residues pruned to eliminate duplicates Z: 33 49.208 2.474 0.904 0.607 0.906 0.719 CB 1.841 33 residues pruned to eliminate duplicates Z: 9 20.107 1.960 0.736 0.854 1.000 1.000 CB 1.544 9 residues pruned to eliminate duplicates Z: 26 50.028 2.400 1.106 0.642 1.000 0.680 CB 1.733 26 residues pruned to eliminate duplicates Z: 7 9.759 1.999 0.529 0.844 0.667 0.500 CB 1.454 7 residues pruned to eliminate duplicates Z: 36 33.854 2.224 0.764 0.547 0.914 0.743 CB 1.524 36 residues pruned to eliminate duplicates Z: 23 16.259 1.937 0.607 0.353 0.909 0.364 CB 1.437 23 residues pruned to eliminate duplicates Z: 9 8.163 1.893 0.529 0.561 0.750 0.500 CB 1.253 9 residues pruned to eliminate duplicates Z: 23 13.755 2.032 0.535 0.429 0.727 0.500 CB 1.391 23 residues pruned to eliminate duplicates Z: 56 81.812 2.396 1.236 0.676 0.982 0.745 CB 1.784 56 residues pruned to eliminate duplicates Z: 17 16.382 1.963 0.787 0.472 0.812 0.375 CB 1.478 19 residues pruned to eliminate duplicates Z: 26 50.197 2.309 0.917 0.870 0.960 0.880 CB 1.724 26 residues pruned to eliminate duplicates Z: 9 11.261 1.924 0.503 0.530 0.875 0.500 CB 1.527 9 residues pruned to eliminate duplicates Z: 21 38.638 2.335 1.083 0.677 0.950 0.750 CB 1.588 21 residues pruned to eliminate duplicates Z: 16 20.109 2.217 0.703 0.492 0.933 0.467 CB 1.486 16 residues pruned to eliminate duplicates Z: 9 17.030 2.264 0.434 0.922 1.000 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 15 31.592 2.135 0.729 0.903 0.929 0.857 CA 1.755 15 residues pruned to eliminate duplicates Z: 17 17.318 2.050 0.805 0.402 0.938 0.438 CB 1.383 17 residues pruned to eliminate duplicates Z: 21 13.039 2.009 0.408 0.410 0.850 0.550 CB 1.332 21 residues pruned to eliminate duplicates Z: 29 38.848 2.316 0.827 0.550 1.000 0.643 CB 1.651 29 residues pruned to eliminate duplicates Z: 19 29.546 2.279 0.876 0.599 0.944 0.722 CB 1.569 19 residues pruned to eliminate duplicates Z: 6 12.833 1.962 0.684 0.664 1.000 0.600 CA 1.492 6 residues pruned to eliminate duplicates Z: 14 29.336 2.173 0.733 0.870 1.000 0.692 CB 1.577 14 residues pruned to eliminate duplicates Z: 13 22.344 2.153 0.827 0.837 1.000 0.667 CB 1.227 13 residues pruned to eliminate duplicates Z: 44 33.404 2.270 0.951 0.427 0.884 0.605 CB 1.404 44 residues pruned to eliminate duplicates Z: 26 37.593 2.455 0.821 0.549 1.000 0.720 CB 1.604 26 residues pruned to eliminate duplicates Z: 26 55.522 2.366 0.999 0.829 1.000 0.640 CB 1.767 26 residues pruned to eliminate duplicates Z: 21 12.617 2.060 0.678 0.311 0.800 0.500 CB 1.258 21 residues pruned to eliminate duplicates Z: 12 35.021 2.215 1.015 0.824 1.000 0.727 CB 1.787 12 residues pruned to eliminate duplicates Z: 52 72.668 2.402 1.217 0.659 0.980 0.686 CB 1.682 52 residues pruned to eliminate duplicates 295 residues left after pruning, divided into chains as follows: A: 215 B: 43 C: 30 D: 7 CC for partial structure against native data = 36.57 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.838, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 0.851, Connect. = 0.828 for dens.mod. cycle 4 = 0.300, Contrast = 0.864, Connect. = 0.830 for dens.mod. cycle 5 = 0.300, Contrast = 0.867, Connect. = 0.832 for dens.mod. cycle 6 = 0.300, Contrast = 0.872, Connect. = 0.833 for dens.mod. cycle 7 = 0.300, Contrast = 0.873, Connect. = 0.835 for dens.mod. cycle 8 = 0.300, Contrast = 0.875, Connect. = 0.836 for dens.mod. cycle 9 = 0.300, Contrast = 0.875, Connect. = 0.836 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2125 peaks > 0.5 sigma used to seed fragment search Space for about 461 unique residues taking solvent into account 450 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 45.009 2.545 0.654 0.904 1.000 0.882 CB 1.848 B: 18 44.647 2.553 0.708 0.887 1.000 0.706 CB 1.791 18 residues pruned to eliminate duplicates C: 11 15.871 2.123 0.775 0.445 0.900 0.700 CB 1.566 D: 141 93.107 2.456 0.937 0.553 0.893 0.636 CB 1.760 29 residues pruned to eliminate duplicates E: 82 59.070 2.373 0.841 0.521 0.889 0.568 CB 1.656 82 residues pruned to eliminate duplicates F: 15 39.654 2.516 0.678 0.875 0.929 0.857 CB 1.966 15 residues pruned to eliminate duplicates G: 15 50.746 2.538 0.894 0.931 0.929 0.857 CB 2.123 H: 26 55.350 2.512 0.630 0.871 1.000 0.840 CB 1.973 26 residues pruned to eliminate duplicates I: 64 92.862 2.530 0.972 0.685 0.984 0.794 CB 2.012 64 residues pruned to eliminate duplicates J: 62 39.253 2.278 0.708 0.508 0.852 0.623 CB 1.504 K: 18 25.499 2.492 0.779 0.515 0.824 0.529 CB 1.668 18 residues pruned to eliminate duplicates L: 86 71.556 2.401 0.747 0.594 0.918 0.682 CB 1.842 86 residues pruned to eliminate duplicates M: 17 42.616 2.589 0.529 0.919 1.000 0.875 CB 1.897 17 residues pruned to eliminate duplicates N: 48 31.347 2.309 0.760 0.388 0.830 0.511 CB 1.526 39 residues pruned to eliminate duplicates O: 17 37.448 2.326 0.551 0.901 1.000 0.750 CB 1.852 16 residues pruned to eliminate duplicates P: 25 58.352 2.500 0.677 0.885 0.958 0.917 CA 2.140 25 residues pruned to eliminate duplicates Q: 10 38.345 2.603 0.773 0.899 1.000 0.889 CB 1.980 10 residues pruned to eliminate duplicates R: 14 40.838 2.628 0.442 0.937 1.000 0.769 CB 2.080 14 residues pruned to eliminate duplicates S: 16 46.899 2.669 0.626 0.940 1.000 1.000 CB 1.938 16 residues pruned to eliminate duplicates T: 25 59.489 2.473 0.756 0.888 1.000 0.833 CB 2.014 25 residues pruned to eliminate duplicates U: 25 50.184 2.477 0.410 0.911 1.000 0.917 CA 2.080 25 residues pruned to eliminate duplicates V: 67 85.065 2.517 0.919 0.665 0.955 0.758 CB 1.951 67 residues pruned to eliminate duplicates W: 27 55.669 2.519 0.581 0.843 0.962 0.808 CA 2.124 27 residues pruned to eliminate duplicates X: 24 69.180 2.560 0.921 0.921 1.000 0.913 CB 2.065 24 residues pruned to eliminate duplicates Y: 26 50.149 2.468 0.492 0.889 1.000 0.960 CA 1.961 26 residues pruned to eliminate duplicates Z: 19 40.118 2.478 0.603 0.859 0.944 0.833 CB 1.854 19 residues pruned to eliminate duplicates Z: 20 41.311 2.433 0.786 0.779 0.947 0.789 CB 1.799 20 residues pruned to eliminate duplicates Z: 12 17.245 2.023 0.396 0.832 0.909 0.727 CB 1.521 12 residues pruned to eliminate duplicates Z: 18 34.500 2.504 0.326 0.874 0.941 0.882 CA 1.949 18 residues pruned to eliminate duplicates Z: 32 50.306 2.421 0.926 0.636 0.968 0.742 CB 1.763 Z: 25 67.836 2.476 0.875 0.917 1.000 0.875 C 2.106 25 residues pruned to eliminate duplicates Z: 18 42.045 2.464 0.646 0.940 1.000 0.882 CB 1.746 18 residues pruned to eliminate duplicates Z: 18 53.621 2.533 0.949 0.843 1.000 0.824 CB 1.961 18 residues pruned to eliminate duplicates Z: 24 55.085 2.540 0.551 0.909 1.000 0.913 CA 2.069 24 residues pruned to eliminate duplicates Z: 19 36.200 2.454 0.485 0.848 0.944 0.833 CB 1.839 19 residues pruned to eliminate duplicates Z: 24 52.077 2.571 0.440 0.914 1.000 0.957 CA 2.073 24 residues pruned to eliminate duplicates Z: 26 48.480 2.432 0.592 0.876 0.920 0.880 CA 1.979 26 residues pruned to eliminate duplicates Z: 13 52.777 2.616 0.964 0.935 1.000 0.750 CA 2.066 16 residues pruned to eliminate duplicates Z: 17 48.548 2.577 0.868 0.901 0.938 0.688 CB 1.919 17 residues pruned to eliminate duplicates Z: 24 53.923 2.536 0.527 0.891 1.000 0.913 CA 2.088 24 residues pruned to eliminate duplicates Z: 63 89.598 2.559 0.889 0.687 0.984 0.758 CB 2.015 63 residues pruned to eliminate duplicates Z: 10 19.584 2.221 0.373 0.876 1.000 0.889 CB 1.555 10 residues pruned to eliminate duplicates Z: 13 31.263 2.524 0.951 0.663 0.917 0.833 CB 1.720 13 residues pruned to eliminate duplicates Z: 9 21.736 2.320 0.429 0.797 1.000 0.750 CB 1.788 9 residues pruned to eliminate duplicates Z: 28 38.229 2.459 0.702 0.614 0.926 0.778 CB 1.705 28 residues pruned to eliminate duplicates Z: 10 25.559 2.134 0.726 0.863 1.000 0.778 CB 1.697 10 residues pruned to eliminate duplicates Z: 11 17.222 2.044 0.365 0.827 1.000 0.800 CB 1.471 11 residues pruned to eliminate duplicates Z: 12 23.187 2.252 0.608 0.724 0.909 0.818 CB 1.735 12 residues pruned to eliminate duplicates Z: 24 51.496 2.537 0.431 0.910 1.000 0.913 CA 2.097 24 residues pruned to eliminate duplicates Z: 24 56.840 2.530 0.642 0.889 1.000 0.913 CA 2.054 24 residues pruned to eliminate duplicates Z: 19 47.911 2.529 0.569 0.879 1.000 0.944 CA 2.064 19 residues pruned to eliminate duplicates Z: 18 40.616 2.447 0.615 0.897 0.941 0.882 CB 1.896 18 residues pruned to eliminate duplicates Z: 7 11.543 1.918 0.227 0.842 1.000 1.000 CA 1.493 7 residues pruned to eliminate duplicates Z: 16 45.972 2.364 0.923 0.900 1.000 0.467 CB 1.865 14 residues pruned to eliminate duplicates Z: 38 50.685 2.549 0.766 0.599 0.892 0.649 CB 1.889 38 residues pruned to eliminate duplicates Z: 86 75.064 2.407 0.880 0.568 0.906 0.694 CB 1.859 86 residues pruned to eliminate duplicates Z: 7 22.914 2.379 0.603 0.775 1.000 0.333 CA 1.925 7 residues pruned to eliminate duplicates Z: 52 76.805 2.507 1.010 0.688 0.902 0.706 CA 1.992 52 residues pruned to eliminate duplicates Z: 6 5.596 1.693 0.566 0.606 0.600 0.600 CA 1.423 Z: 13 25.720 2.436 0.722 0.622 0.833 0.750 CB 1.894 13 residues pruned to eliminate duplicates Z: 24 60.670 2.528 0.713 0.891 1.000 0.870 CA 2.099 24 residues pruned to eliminate duplicates Z: 109 88.021 2.503 0.753 0.603 0.926 0.685 CB 1.890 109 residues pruned to eliminate duplicates Z: 24 66.142 2.577 0.758 0.924 1.000 0.870 CA 2.138 24 residues pruned to eliminate duplicates Z: 65 87.041 2.529 0.897 0.690 0.969 0.781 CB 1.967 65 residues pruned to eliminate duplicates Z: 12 21.525 2.012 0.704 0.843 0.909 0.818 CB 1.551 12 residues pruned to eliminate duplicates Z: 17 48.834 2.557 0.845 0.920 1.000 0.750 CB 1.822 17 residues pruned to eliminate duplicates Z: 9 30.752 2.525 0.584 0.901 1.000 0.875 CB 1.941 9 residues pruned to eliminate duplicates Z: 46 25.738 2.317 0.629 0.406 0.778 0.578 CB 1.443 46 residues pruned to eliminate duplicates Z: 61 54.821 2.507 0.815 0.552 0.900 0.683 CB 1.643 61 residues pruned to eliminate duplicates Z: 15 42.780 2.468 0.854 0.902 0.929 0.857 CA 1.919 15 residues pruned to eliminate duplicates Z: 25 47.539 2.431 0.527 0.885 0.958 0.917 CA 1.969 25 residues pruned to eliminate duplicates Z: 31 50.595 2.459 0.904 0.625 0.967 0.567 CB 1.814 32 residues pruned to eliminate duplicates Z: 12 21.141 2.390 0.747 0.637 1.000 0.909 CB 1.343 12 residues pruned to eliminate duplicates Z: 94 85.630 2.466 0.840 0.615 0.935 0.688 CB 1.875 64 residues pruned to eliminate duplicates Z: 79 61.041 2.397 0.681 0.550 0.923 0.577 CB 1.770 79 residues pruned to eliminate duplicates Z: 33 46.131 2.375 0.888 0.646 0.938 0.625 CB 1.693 33 residues pruned to eliminate duplicates Z: 17 50.060 2.544 0.838 0.925 1.000 0.750 CB 1.878 17 residues pruned to eliminate duplicates Z: 66 71.423 2.428 0.759 0.640 0.954 0.646 CB 1.907 66 residues pruned to eliminate duplicates Z: 80 43.896 2.373 0.672 0.451 0.835 0.544 CB 1.566 80 residues pruned to eliminate duplicates Z: 7 12.178 1.900 0.294 0.851 1.000 1.000 CA 1.496 7 residues pruned to eliminate duplicates Z: 77 49.403 2.415 0.746 0.470 0.868 0.645 CB 1.596 77 residues pruned to eliminate duplicates Z: 17 56.183 2.589 0.935 0.922 1.000 0.875 CB 1.971 17 residues pruned to eliminate duplicates Z: 32 51.676 2.549 0.859 0.630 0.935 0.613 CB 1.853 22 residues pruned to eliminate duplicates Z: 18 29.051 2.032 0.615 0.879 1.000 0.706 CB 1.557 18 residues pruned to eliminate duplicates Z: 58 37.207 2.259 0.708 0.503 0.860 0.702 CB 1.481 55 residues pruned to eliminate duplicates Z: 26 30.115 2.229 0.674 0.616 0.920 0.680 CB 1.572 26 residues pruned to eliminate duplicates Z: 17 54.775 2.581 0.896 0.937 1.000 1.000 CB 1.947 17 residues pruned to eliminate duplicates Z: 91 66.489 2.347 0.726 0.568 0.911 0.667 CB 1.778 91 residues pruned to eliminate duplicates Z: 7 10.227 1.823 0.271 0.784 1.000 1.000 N 1.403 7 residues pruned to eliminate duplicates Z: 47 28.528 2.329 0.654 0.381 0.826 0.543 CB 1.499 47 residues pruned to eliminate duplicates Z: 20 32.546 2.317 0.687 0.685 0.947 0.737 CB 1.702 20 residues pruned to eliminate duplicates Z: 11 21.260 2.066 0.524 0.869 1.000 0.900 CB 1.560 11 residues pruned to eliminate duplicates Z: 64 92.003 2.510 0.992 0.714 0.968 0.746 CB 1.973 64 residues pruned to eliminate duplicates Z: 31 53.050 2.460 1.052 0.654 0.933 0.700 CB 1.781 31 residues pruned to eliminate duplicates Z: 9 24.223 2.317 0.654 0.912 1.000 1.000 CB 1.582 9 residues pruned to eliminate duplicates Z: 10 21.981 2.151 0.634 0.898 1.000 0.889 CB 1.492 10 residues pruned to eliminate duplicates Z: 9 10.738 1.924 0.468 0.500 0.875 0.500 CB 1.536 Z: 34 45.128 2.405 0.959 0.587 0.879 0.667 CB 1.746 34 residues pruned to eliminate duplicates Z: 115 106.676 2.508 0.889 0.632 0.974 0.675 CB 1.913 51 residues pruned to eliminate duplicates Z: 7 10.711 2.032 0.113 0.815 1.000 0.667 CB 1.471 7 residues pruned to eliminate duplicates Z: 73 75.848 2.491 0.776 0.604 0.958 0.736 CB 1.910 73 residues pruned to eliminate duplicates Z: 35 41.884 2.401 0.801 0.622 0.882 0.559 CB 1.677 35 residues pruned to eliminate duplicates Z: 7 21.903 2.300 0.498 0.850 1.000 0.833 CB 1.922 7 residues pruned to eliminate duplicates Z: 54 87.188 2.559 0.921 0.710 0.981 0.698 CB 2.051 54 residues pruned to eliminate duplicates Z: 22 54.999 2.619 0.525 0.910 1.000 0.952 CA 2.131 22 residues pruned to eliminate duplicates Z: 32 21.102 2.199 0.693 0.354 0.806 0.452 CB 1.477 32 residues pruned to eliminate duplicates Z: 32 39.127 2.410 0.719 0.617 0.903 0.677 CB 1.682 32 residues pruned to eliminate duplicates Z: 35 42.033 2.419 0.659 0.560 0.971 0.588 CB 1.746 35 residues pruned to eliminate duplicates Z: 87 76.883 2.407 0.768 0.588 0.953 0.709 CB 1.878 87 residues pruned to eliminate duplicates Z: 17 22.721 2.215 0.791 0.433 0.938 0.688 CB 1.637 17 residues pruned to eliminate duplicates Z: 139 104.097 2.468 0.973 0.583 0.942 0.681 CB 1.783 139 residues pruned to eliminate duplicates Z: 35 44.302 2.347 1.029 0.601 0.853 0.559 CB 1.699 35 residues pruned to eliminate duplicates Z: 26 56.007 2.525 0.565 0.852 1.000 0.880 CB 2.096 26 residues pruned to eliminate duplicates Z: 8 14.904 1.906 1.154 0.702 0.857 0.571 CA 1.332 8 residues pruned to eliminate duplicates Z: 8 18.249 2.011 0.797 0.819 0.857 0.286 N 1.688 8 residues pruned to eliminate duplicates Z: 27 20.007 2.217 0.813 0.296 0.846 0.500 CB 1.450 27 residues pruned to eliminate duplicates Z: 63 89.576 2.518 1.002 0.701 0.968 0.806 CB 1.942 63 residues pruned to eliminate duplicates Z: 44 34.161 2.357 0.656 0.529 0.860 0.488 CB 1.508 44 residues pruned to eliminate duplicates Z: 33 45.163 2.419 0.912 0.626 0.875 0.750 CB 1.752 33 residues pruned to eliminate duplicates Z: 42 47.351 2.499 0.532 0.556 0.951 0.659 CB 1.923 42 residues pruned to eliminate duplicates Z: 12 26.941 2.493 1.089 0.562 0.818 0.636 CB 1.795 12 residues pruned to eliminate duplicates Z: 62 52.242 2.502 0.776 0.520 0.885 0.623 CB 1.667 62 residues pruned to eliminate duplicates Z: 67 55.194 2.508 0.791 0.486 0.894 0.591 CB 1.716 67 residues pruned to eliminate duplicates Z: 7 12.602 1.894 0.516 0.855 0.833 0.667 CA 1.586 7 residues pruned to eliminate duplicates Z: 6 8.482 2.199 0.454 0.636 0.800 0.600 CB 1.305 6 residues pruned to eliminate duplicates Z: 25 21.276 2.316 0.564 0.421 0.917 0.542 CB 1.419 25 residues pruned to eliminate duplicates Z: 13 30.085 2.347 0.671 0.851 0.917 0.833 CB 1.789 13 residues pruned to eliminate duplicates Z: 33 46.877 2.453 0.794 0.597 0.938 0.562 CB 1.831 33 residues pruned to eliminate duplicates Z: 12 34.411 2.605 1.197 0.669 0.909 0.727 CB 1.705 12 residues pruned to eliminate duplicates Z: 8 13.103 2.005 0.276 0.903 1.000 1.000 CB 1.380 8 residues pruned to eliminate duplicates Z: 81 39.539 2.294 0.747 0.407 0.800 0.512 CB 1.520 81 residues pruned to eliminate duplicates Z: 53 35.550 2.232 0.631 0.481 0.923 0.596 CB 1.496 53 residues pruned to eliminate duplicates Z: 57 81.394 2.489 0.912 0.678 0.964 0.661 CB 2.012 57 residues pruned to eliminate duplicates Z: 10 19.993 2.143 0.838 0.886 0.889 0.556 CB 1.374 10 residues pruned to eliminate duplicates Z: 18 29.456 2.347 0.959 0.404 0.882 0.412 CA 1.948 18 residues pruned to eliminate duplicates Z: 43 34.541 2.219 0.664 0.553 0.881 0.643 CB 1.557 43 residues pruned to eliminate duplicates Z: 9 25.487 2.496 0.357 0.922 1.000 1.000 CB 1.871 9 residues pruned to eliminate duplicates Z: 10 20.495 2.227 0.423 0.878 1.000 1.000 CB 1.563 10 residues pruned to eliminate duplicates Z: 76 77.724 2.452 0.844 0.621 0.960 0.667 CB 1.844 76 residues pruned to eliminate duplicates Z: 28 20.244 2.020 0.693 0.440 0.852 0.556 CB 1.422 28 residues pruned to eliminate duplicates Z: 13 13.953 2.044 0.584 0.553 0.917 0.583 CB 1.290 Z: 10 25.645 2.165 0.876 0.886 1.000 0.778 CB 1.519 10 residues pruned to eliminate duplicates Z: 79 78.200 2.408 0.958 0.587 0.923 0.692 CB 1.872 79 residues pruned to eliminate duplicates Z: 10 21.561 2.177 0.593 0.879 1.000 0.889 CB 1.502 10 residues pruned to eliminate duplicates Z: 90 44.007 2.247 0.659 0.462 0.876 0.551 CB 1.484 90 residues pruned to eliminate duplicates Z: 33 46.269 2.460 0.867 0.635 0.906 0.781 CB 1.732 33 residues pruned to eliminate duplicates Z: 7 13.200 1.989 0.335 0.846 1.000 0.667 CA 1.507 7 residues pruned to eliminate duplicates Z: 68 75.862 2.481 0.808 0.642 0.955 0.642 CB 1.893 68 residues pruned to eliminate duplicates Z: 75 68.276 2.476 0.794 0.594 0.919 0.635 CB 1.776 106 residues pruned to eliminate duplicates Z: 31 50.487 2.389 0.953 0.664 0.967 0.667 CB 1.757 33 residues pruned to eliminate duplicates Z: 34 41.756 2.490 0.798 0.566 0.879 0.576 CB 1.733 Z: 61 53.821 2.441 0.899 0.512 0.883 0.617 CB 1.677 61 residues pruned to eliminate duplicates Z: 25 57.089 2.430 0.718 0.896 1.000 0.792 CB 2.000 25 residues pruned to eliminate duplicates Z: 37 45.051 2.523 0.588 0.671 0.889 0.694 CB 1.801 37 residues pruned to eliminate duplicates Z: 78 79.314 2.426 0.911 0.604 0.948 0.610 CB 1.862 78 residues pruned to eliminate duplicates Z: 26 66.033 2.495 1.045 0.824 0.960 0.880 CB 2.036 26 residues pruned to eliminate duplicates Z: 33 27.754 2.174 0.567 0.544 0.906 0.688 CB 1.522 33 residues pruned to eliminate duplicates Z: 15 9.788 2.005 0.281 0.417 0.786 0.429 CB 1.414 15 residues pruned to eliminate duplicates Z: 138 69.412 2.389 0.835 0.495 0.861 0.584 CB 1.578 138 residues pruned to eliminate duplicates Z: 36 49.587 2.534 0.727 0.627 0.914 0.771 CB 1.858 36 residues pruned to eliminate duplicates Z: 29 21.686 2.310 0.425 0.438 0.893 0.429 CB 1.486 33 residues pruned to eliminate duplicates Z: 6 7.124 1.705 0.160 0.795 1.000 0.600 N 1.244 6 residues pruned to eliminate duplicates Z: 9 9.334 1.768 0.829 0.574 0.750 0.500 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 20.835 2.185 0.798 0.871 1.000 0.833 CB 1.578 7 residues pruned to eliminate duplicates Z: 8 9.915 1.835 0.126 0.808 1.000 0.857 CB 1.386 8 residues pruned to eliminate duplicates Z: 44 22.921 2.055 0.418 0.459 0.907 0.535 CB 1.379 44 residues pruned to eliminate duplicates Z: 25 32.443 2.463 0.337 0.644 0.958 0.667 CB 1.834 25 residues pruned to eliminate duplicates Z: 34 44.241 2.405 0.747 0.639 0.939 0.667 CB 1.713 34 residues pruned to eliminate duplicates Z: 45 43.371 2.314 0.731 0.573 0.932 0.659 CB 1.632 45 residues pruned to eliminate duplicates Z: 7 5.462 1.866 0.170 0.421 0.833 0.667 CB 1.330 7 residues pruned to eliminate duplicates Z: 89 73.325 2.310 0.860 0.595 0.943 0.636 CB 1.762 89 residues pruned to eliminate duplicates Z: 77 66.346 2.384 0.796 0.598 0.895 0.658 CB 1.809 77 residues pruned to eliminate duplicates Z: 25 61.979 2.384 0.873 0.913 1.000 0.708 CB 2.006 25 residues pruned to eliminate duplicates Z: 15 5.861 1.518 0.462 0.246 0.786 0.429 CA 1.203 Z: 10 19.185 2.074 0.512 0.875 0.889 0.889 C 1.668 Z: 16 25.668 2.075 0.585 0.924 1.000 0.800 CB 1.416 16 residues pruned to eliminate duplicates Z: 13 49.573 2.635 0.987 0.922 0.917 0.750 CB 2.097 40 residues pruned to eliminate duplicates Z: 13 11.760 2.176 0.913 0.392 0.667 0.417 CB 1.372 13 residues pruned to eliminate duplicates Z: 35 54.464 2.506 0.820 0.666 0.941 0.618 CB 1.865 35 residues pruned to eliminate duplicates Z: 63 85.466 2.495 0.882 0.697 0.968 0.726 CB 1.996 63 residues pruned to eliminate duplicates Z: 9 14.191 1.977 0.159 0.892 1.000 0.875 CB 1.573 9 residues pruned to eliminate duplicates Z: 23 29.255 2.316 0.750 0.583 0.955 0.773 CB 1.489 23 residues pruned to eliminate duplicates Z: 31 48.075 2.548 0.822 0.587 0.900 0.567 CB 1.933 31 residues pruned to eliminate duplicates Z: 21 18.273 2.089 0.615 0.452 0.950 0.650 CB 1.339 21 residues pruned to eliminate duplicates Z: 77 77.174 2.440 0.856 0.598 0.961 0.684 CB 1.854 77 residues pruned to eliminate duplicates Z: 109 65.612 2.278 0.873 0.526 0.852 0.546 CB 1.693 138 residues pruned to eliminate duplicates Z: 6 5.622 2.022 0.186 0.481 0.800 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 8 17.422 2.157 0.438 0.885 1.000 0.714 CB 1.532 8 residues pruned to eliminate duplicates Z: 6 10.290 1.976 0.124 0.863 1.000 1.000 CB 1.521 6 residues pruned to eliminate duplicates Z: 13 23.134 2.469 1.057 0.556 0.750 0.583 CB 1.661 13 residues pruned to eliminate duplicates Z: 8 18.427 1.966 0.607 0.866 1.000 0.857 C 1.614 8 residues pruned to eliminate duplicates Z: 33 46.398 2.352 0.844 0.665 0.938 0.781 CB 1.731 Z: 10 24.548 2.235 0.589 0.916 1.000 0.889 CB 1.627 12 residues pruned to eliminate duplicates Z: 24 41.261 2.547 1.007 0.523 0.870 0.478 CB 1.893 24 residues pruned to eliminate duplicates Z: 86 67.229 2.363 0.831 0.565 0.906 0.671 CB 1.748 86 residues pruned to eliminate duplicates Z: 98 90.848 2.497 0.829 0.604 0.938 0.732 CB 1.951 98 residues pruned to eliminate duplicates Z: 24 53.025 2.518 0.527 0.894 1.000 0.957 CB 2.062 24 residues pruned to eliminate duplicates Z: 13 18.243 1.851 0.645 0.831 0.917 0.833 CA 1.418 13 residues pruned to eliminate duplicates Z: 64 30.896 2.344 0.584 0.386 0.794 0.524 CB 1.490 64 residues pruned to eliminate duplicates Z: 26 52.710 2.338 0.821 0.883 0.960 0.760 CA 1.865 26 residues pruned to eliminate duplicates Z: 35 35.566 2.337 0.613 0.639 0.882 0.618 CB 1.610 35 residues pruned to eliminate duplicates Z: 7 7.271 1.949 -0.009 0.798 0.833 0.500 CA 1.420 7 residues pruned to eliminate duplicates Z: 55 85.617 2.478 1.088 0.686 0.981 0.778 CB 1.934 55 residues pruned to eliminate duplicates Z: 31 61.155 2.467 1.216 0.676 0.967 0.733 CB 1.796 31 residues pruned to eliminate duplicates Z: 36 19.428 2.230 0.631 0.385 0.714 0.600 CB 1.428 36 residues pruned to eliminate duplicates Z: 16 48.011 2.377 1.030 0.898 0.933 0.867 C 1.969 14 residues pruned to eliminate duplicates Z: 11 13.581 2.076 0.690 0.380 1.000 0.500 CB 1.390 11 residues pruned to eliminate duplicates Z: 84 82.545 2.423 0.935 0.624 0.928 0.711 CB 1.854 83 residues pruned to eliminate duplicates Z: 8 19.008 2.241 1.085 0.684 0.857 0.714 CB 1.515 8 residues pruned to eliminate duplicates Z: 32 50.167 2.513 0.905 0.637 0.935 0.645 CB 1.770 32 residues pruned to eliminate duplicates Z: 21 22.154 2.252 0.744 0.405 0.800 0.450 CB 1.742 21 residues pruned to eliminate duplicates Z: 8 8.455 1.917 0.302 0.740 0.714 0.571 CA 1.446 8 residues pruned to eliminate duplicates Z: 33 43.651 2.375 0.967 0.579 0.906 0.656 CB 1.690 32 residues pruned to eliminate duplicates Z: 7 3.186 1.453 0.558 0.388 1.000 0.500 N 0.647 Z: 7 8.270 1.776 0.266 0.689 0.833 0.500 CA 1.514 7 residues pruned to eliminate duplicates Z: 6 3.632 1.676 0.180 0.354 1.000 0.200 CB 0.961 Z: 7 10.197 1.792 1.029 0.393 1.000 0.333 CA 1.282 8 residues pruned to eliminate duplicates Z: 24 46.900 2.490 0.364 0.899 1.000 0.913 CA 2.058 24 residues pruned to eliminate duplicates Z: 84 72.534 2.393 0.815 0.601 0.916 0.699 CB 1.818 84 residues pruned to eliminate duplicates Z: 78 67.144 2.366 0.800 0.577 0.935 0.610 CB 1.784 78 residues pruned to eliminate duplicates Z: 58 77.531 2.515 0.798 0.689 0.982 0.667 CB 1.944 58 residues pruned to eliminate duplicates Z: 17 49.676 2.388 1.127 0.911 1.000 0.875 CB 1.732 17 residues pruned to eliminate duplicates Z: 17 28.643 2.023 0.838 0.880 1.000 0.812 CB 1.396 17 residues pruned to eliminate duplicates Z: 12 13.918 2.094 0.482 0.524 0.909 0.455 CB 1.453 12 residues pruned to eliminate duplicates Z: 8 8.736 1.793 0.434 0.766 0.857 0.571 CA 1.184 8 residues pruned to eliminate duplicates Z: 84 75.279 2.420 0.799 0.595 0.952 0.687 CB 1.820 84 residues pruned to eliminate duplicates Z: 72 80.191 2.460 0.993 0.626 0.930 0.634 CB 1.854 72 residues pruned to eliminate duplicates Z: 9 10.464 1.915 0.046 0.829 0.875 0.750 CB 1.588 9 residues pruned to eliminate duplicates Z: 75 72.128 2.446 0.833 0.600 0.919 0.689 CB 1.851 75 residues pruned to eliminate duplicates Z: 41 25.963 2.340 0.738 0.403 0.750 0.550 CB 1.490 41 residues pruned to eliminate duplicates Z: 9 10.873 2.004 0.395 0.611 0.875 0.625 CB 1.414 9 residues pruned to eliminate duplicates Z: 8 8.409 1.712 0.582 0.534 0.857 0.429 CB 1.324 8 residues pruned to eliminate duplicates Z: 57 80.368 2.475 0.912 0.686 0.982 0.696 CB 1.948 57 residues pruned to eliminate duplicates Z: 10 18.370 2.032 0.654 0.806 0.889 0.889 CB 1.569 10 residues pruned to eliminate duplicates Z: 18 23.748 2.394 0.777 0.447 0.941 0.706 CB 1.520 18 residues pruned to eliminate duplicates Z: 12 14.676 2.236 0.740 0.357 0.909 0.545 CB 1.461 12 residues pruned to eliminate duplicates Z: 24 30.397 2.259 0.646 0.666 0.957 0.739 CB 1.528 24 residues pruned to eliminate duplicates Z: 40 74.600 2.501 0.918 0.736 1.000 0.846 CA 2.014 40 residues pruned to eliminate duplicates Z: 8 15.599 2.161 0.326 0.865 1.000 0.714 CB 1.506 8 residues pruned to eliminate duplicates Z: 10 10.637 1.852 0.640 0.517 0.889 0.444 CB 1.292 10 residues pruned to eliminate duplicates Z: 14 46.467 2.610 0.714 0.872 1.000 0.769 CB 2.101 14 residues pruned to eliminate duplicates Z: 153 88.427 2.440 0.795 0.547 0.895 0.605 CB 1.748 153 residues pruned to eliminate duplicates Z: 30 57.959 2.447 1.056 0.687 0.966 0.690 CB 1.867 30 residues pruned to eliminate duplicates Z: 11 16.018 1.823 0.481 0.844 1.000 0.600 CB 1.396 11 residues pruned to eliminate duplicates Z: 35 38.468 2.435 0.690 0.546 0.882 0.706 CB 1.737 35 residues pruned to eliminate duplicates Z: 81 49.364 2.309 0.691 0.472 0.900 0.600 CB 1.615 81 residues pruned to eliminate duplicates Z: 12 15.670 2.105 1.037 0.493 0.909 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 52 52.046 2.534 0.702 0.539 0.882 0.627 CB 1.844 52 residues pruned to eliminate duplicates Z: 13 21.432 2.464 0.200 0.804 0.917 0.750 CB 1.751 13 residues pruned to eliminate duplicates Z: 14 8.338 2.001 0.119 0.459 0.923 0.462 CB 1.167 14 residues pruned to eliminate duplicates Z: 22 18.861 2.205 0.631 0.451 0.810 0.571 CB 1.487 22 residues pruned to eliminate duplicates Z: 17 48.809 2.551 0.841 0.943 1.000 0.812 CB 1.801 17 residues pruned to eliminate duplicates Z: 19 32.352 2.403 0.476 0.837 0.944 0.722 CB 1.703 19 residues pruned to eliminate duplicates Z: 40 50.550 2.505 0.775 0.628 0.897 0.667 CB 1.799 40 residues pruned to eliminate duplicates Z: 16 9.355 1.824 0.391 0.364 0.867 0.467 CB 1.272 16 residues pruned to eliminate duplicates Z: 25 63.793 2.488 0.774 0.916 1.000 0.917 CA 2.084 25 residues pruned to eliminate duplicates Z: 21 34.913 2.301 0.461 0.842 0.950 0.900 CB 1.822 21 residues pruned to eliminate duplicates Z: 26 33.422 2.416 0.827 0.516 0.960 0.640 CB 1.553 26 residues pruned to eliminate duplicates Z: 6 5.994 1.697 0.649 0.831 0.800 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 56 54.385 2.511 0.765 0.535 0.927 0.636 CB 1.724 56 residues pruned to eliminate duplicates Z: 47 24.939 2.337 0.540 0.344 0.826 0.500 CB 1.465 47 residues pruned to eliminate duplicates Z: 33 47.371 2.270 0.962 0.659 0.969 0.562 CB 1.675 33 residues pruned to eliminate duplicates Z: 15 12.535 2.230 0.576 0.411 0.786 0.429 CB 1.331 15 residues pruned to eliminate duplicates Z: 120 96.859 2.471 0.881 0.625 0.941 0.697 CB 1.805 120 residues pruned to eliminate duplicates Z: 87 77.681 2.403 0.832 0.583 0.953 0.698 CB 1.842 87 residues pruned to eliminate duplicates Z: 38 28.946 2.120 0.627 0.589 0.892 0.649 CB 1.421 38 residues pruned to eliminate duplicates Z: 8 8.241 2.007 0.380 0.399 0.857 0.571 CB 1.460 8 residues pruned to eliminate duplicates Z: 11 9.272 2.096 0.335 0.465 0.900 0.500 CB 1.207 11 residues pruned to eliminate duplicates Z: 12 12.308 1.991 0.537 0.563 0.818 0.364 CA 1.395 12 residues pruned to eliminate duplicates Z: 59 55.026 2.527 0.799 0.517 0.897 0.603 CB 1.743 59 residues pruned to eliminate duplicates Z: 36 45.371 2.327 0.860 0.615 0.943 0.657 CB 1.685 36 residues pruned to eliminate duplicates Z: 94 85.708 2.424 0.867 0.596 0.968 0.710 CB 1.851 94 residues pruned to eliminate duplicates Z: 32 47.824 2.511 0.761 0.605 0.968 0.548 CB 1.817 32 residues pruned to eliminate duplicates Z: 22 12.973 1.918 0.648 0.381 0.762 0.333 CB 1.335 22 residues pruned to eliminate duplicates Z: 31 48.818 2.379 0.944 0.657 0.933 0.667 CB 1.785 31 residues pruned to eliminate duplicates Z: 7 4.991 1.277 0.459 0.831 1.000 0.667 CB 0.821 Z: 23 34.154 2.413 0.914 0.495 0.864 0.636 CB 1.834 23 residues pruned to eliminate duplicates Z: 9 5.976 1.819 0.693 0.340 0.750 0.750 CB 1.089 9 residues pruned to eliminate duplicates Z: 74 58.335 2.446 0.836 0.497 0.904 0.603 CB 1.686 74 residues pruned to eliminate duplicates Z: 6 3.576 1.763 0.205 0.540 0.800 0.600 N 0.905 Z: 62 92.387 2.526 0.980 0.690 1.000 0.754 CB 1.987 62 residues pruned to eliminate duplicates Z: 9 16.073 1.988 0.568 0.877 1.000 0.875 CA 1.324 9 residues pruned to eliminate duplicates Z: 14 31.757 2.370 1.222 0.580 0.846 0.538 CA 1.831 14 residues pruned to eliminate duplicates Z: 22 23.196 2.250 0.994 0.396 0.857 0.571 CB 1.468 22 residues pruned to eliminate duplicates Z: 36 59.371 2.376 0.924 0.673 0.971 0.800 CA 1.927 36 residues pruned to eliminate duplicates Z: 7 11.152 1.867 0.389 0.877 0.833 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 26 66.040 2.488 0.874 0.858 1.000 0.880 C 2.085 26 residues pruned to eliminate duplicates Z: 35 51.870 2.500 0.743 0.617 0.941 0.676 CB 1.942 35 residues pruned to eliminate duplicates Z: 9 4.977 1.652 0.289 0.412 0.875 0.500 CB 1.036 6 residues pruned to eliminate duplicates Z: 43 40.691 2.382 0.813 0.485 0.905 0.571 CB 1.632 43 residues pruned to eliminate duplicates Z: 20 22.180 2.029 0.740 0.597 0.947 0.526 CB 1.387 20 residues pruned to eliminate duplicates Z: 32 45.710 2.317 0.748 0.696 0.968 0.613 CB 1.751 32 residues pruned to eliminate duplicates Z: 14 18.449 2.010 0.934 0.477 0.846 0.615 CB 1.591 14 residues pruned to eliminate duplicates Z: 37 35.022 2.249 0.736 0.505 0.889 0.556 CB 1.673 37 residues pruned to eliminate duplicates Z: 28 59.639 2.559 0.833 0.697 1.000 0.667 CA 2.044 28 residues pruned to eliminate duplicates Z: 115 101.374 2.485 0.868 0.619 0.974 0.658 CB 1.877 115 residues pruned to eliminate duplicates Z: 18 27.324 2.214 0.411 0.778 0.941 0.765 CA 1.763 18 residues pruned to eliminate duplicates Z: 8 3.836 1.502 0.070 0.477 0.857 0.571 CB 1.077 Z: 48 29.374 2.275 0.757 0.363 0.809 0.511 CB 1.535 48 residues pruned to eliminate duplicates Z: 7 3.347 1.576 0.351 0.362 0.833 0.333 CB 0.893 Z: 107 89.343 2.476 0.748 0.628 0.962 0.698 CB 1.846 107 residues pruned to eliminate duplicates Z: 6 9.454 2.079 0.761 0.567 0.800 0.400 CB 1.354 6 residues pruned to eliminate duplicates Z: 61 79.037 2.476 0.825 0.701 0.967 0.817 CB 1.944 61 residues pruned to eliminate duplicates Z: 60 74.839 2.490 0.740 0.686 0.966 0.729 CB 1.963 60 residues pruned to eliminate duplicates Z: 9 16.600 2.040 0.608 0.664 1.000 0.625 CB 1.538 9 residues pruned to eliminate duplicates Z: 19 35.324 2.477 0.934 0.494 0.944 0.778 CA 1.851 19 residues pruned to eliminate duplicates Z: 14 18.505 2.002 0.920 0.463 0.846 0.769 CB 1.638 14 residues pruned to eliminate duplicates Z: 18 29.008 2.562 0.196 0.871 0.941 0.824 CB 1.779 18 residues pruned to eliminate duplicates Z: 51 47.872 2.243 0.787 0.580 0.920 0.660 CB 1.699 51 residues pruned to eliminate duplicates Z: 8 19.322 2.019 0.811 0.874 1.000 0.714 CA 1.453 8 residues pruned to eliminate duplicates Z: 35 64.971 2.521 0.906 0.690 0.971 0.853 CB 2.009 35 residues pruned to eliminate duplicates Z: 8 8.551 1.851 0.651 0.463 0.857 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 6 5.652 1.729 -0.100 0.729 1.000 0.800 CB 1.322 Z: 26 60.717 2.443 0.936 0.882 0.920 0.760 C 2.019 26 residues pruned to eliminate duplicates Z: 18 22.041 2.164 0.739 0.430 0.882 0.471 CA 1.731 18 residues pruned to eliminate duplicates Z: 6 13.828 2.208 0.545 0.826 0.800 0.400 CB 1.709 6 residues pruned to eliminate duplicates Z: 17 34.760 2.404 1.044 0.580 0.938 0.438 CB 1.746 17 residues pruned to eliminate duplicates 6 1.926 1.346 0.062 0.378 0.800 0.400 N 0.857 ? Z: 33 48.169 2.426 1.132 0.480 0.875 0.531 CB 1.919 33 residues pruned to eliminate duplicates Z: 6 2.433 1.157 0.387 0.432 1.000 0.800 N 0.727 Z: 111 98.205 2.463 0.917 0.627 0.964 0.682 CB 1.825 111 residues pruned to eliminate duplicates Z: 11 18.260 2.124 0.302 0.890 1.000 0.900 CA 1.502 11 residues pruned to eliminate duplicates Z: 9 6.790 1.781 -0.030 0.871 0.875 0.875 CB 1.158 9 residues pruned to eliminate duplicates Z: 6 3.292 1.519 0.276 0.395 0.800 0.600 CA 1.061 Z: 10 28.827 2.317 1.087 0.651 1.000 1.000 CA 1.727 10 residues pruned to eliminate duplicates Z: 17 17.619 1.950 0.708 0.445 0.938 0.750 CB 1.494 16 residues pruned to eliminate duplicates Z: 17 12.003 1.903 0.632 0.466 0.812 0.562 CB 1.232 17 residues pruned to eliminate duplicates Z: 64 77.833 2.469 0.762 0.690 0.984 0.714 CB 1.925 64 residues pruned to eliminate duplicates Z: 10 13.834 2.319 0.378 0.882 0.778 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 19 38.333 2.395 0.652 0.740 1.000 0.722 CB 1.842 19 residues pruned to eliminate duplicates Z: 27 50.652 2.414 1.123 0.567 0.962 0.577 CB 1.889 27 residues pruned to eliminate duplicates Z: 31 41.168 2.338 0.762 0.656 0.933 0.700 CB 1.691 30 residues pruned to eliminate duplicates Z: 9 6.342 1.975 0.051 0.477 0.875 0.250 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 13.099 2.082 0.375 0.789 1.000 0.800 CB 1.588 6 residues pruned to eliminate duplicates Z: 7 10.674 2.083 0.357 0.501 1.000 0.833 CA 1.540 7 residues pruned to eliminate duplicates Z: 7 11.835 1.822 0.850 0.802 1.000 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 17 29.463 2.265 1.034 0.536 0.875 0.625 CB 1.763 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 88 72.437 2.397 0.783 0.574 0.931 0.655 CB 1.817 88 residues pruned to eliminate duplicates Z: 88 87.084 2.458 0.902 0.606 0.966 0.690 CB 1.871 88 residues pruned to eliminate duplicates Z: 64 92.663 2.535 0.948 0.702 0.984 0.794 CB 1.999 64 residues pruned to eliminate duplicates Z: 69 79.887 2.500 0.866 0.627 0.956 0.691 CB 1.928 69 residues pruned to eliminate duplicates Z: 14 37.241 2.414 0.962 0.667 1.000 0.692 CB 1.868 14 residues pruned to eliminate duplicates Z: 71 74.848 2.450 0.831 0.640 0.943 0.771 CB 1.856 71 residues pruned to eliminate duplicates Z: 12 31.761 2.067 1.720 0.638 1.000 0.909 CB 1.497 12 residues pruned to eliminate duplicates Z: 65 83.417 2.505 0.879 0.683 0.953 0.781 CB 1.964 65 residues pruned to eliminate duplicates Z: 65 76.365 2.498 0.788 0.663 0.953 0.734 CB 1.928 65 residues pruned to eliminate duplicates Z: 70 83.623 2.506 0.895 0.626 0.971 0.754 CB 1.940 70 residues pruned to eliminate duplicates Z: 65 88.296 2.526 0.907 0.671 0.984 0.781 CB 1.987 65 residues pruned to eliminate duplicates Z: 64 76.215 2.500 0.792 0.638 0.952 0.762 CB 1.978 64 residues pruned to eliminate duplicates Z: 56 87.044 2.555 0.920 0.707 0.982 0.709 CB 2.019 56 residues pruned to eliminate duplicates Z: 77 77.179 2.464 0.845 0.600 0.934 0.724 CB 1.895 77 residues pruned to eliminate duplicates Z: 58 83.012 2.510 0.955 0.690 0.965 0.772 CB 1.952 58 residues pruned to eliminate duplicates Z: 52 72.007 2.515 0.770 0.699 0.961 0.745 CB 1.966 52 residues pruned to eliminate duplicates Z: 84 84.578 2.432 0.964 0.598 0.952 0.687 CB 1.859 84 residues pruned to eliminate duplicates Z: 64 86.922 2.533 0.819 0.682 1.000 0.778 CB 2.010 64 residues pruned to eliminate duplicates Z: 77 85.741 2.504 0.890 0.629 0.947 0.724 CB 1.944 77 residues pruned to eliminate duplicates Z: 90 71.422 2.362 0.778 0.546 0.933 0.629 CB 1.847 90 residues pruned to eliminate duplicates Z: 64 84.391 2.488 0.925 0.698 0.952 0.762 CB 1.946 64 residues pruned to eliminate duplicates Z: 65 88.674 2.512 0.942 0.695 0.984 0.797 CB 1.932 65 residues pruned to eliminate duplicates Z: 64 86.472 2.540 0.863 0.702 0.952 0.778 CB 2.011 65 residues pruned to eliminate duplicates Z: 28 64.522 2.505 0.872 0.839 0.963 0.667 CB 2.054 28 residues pruned to eliminate duplicates Z: 70 83.668 2.488 0.941 0.641 0.957 0.710 CB 1.912 70 residues pruned to eliminate duplicates Z: 85 69.090 2.422 0.700 0.601 0.905 0.750 CB 1.837 85 residues pruned to eliminate duplicates Z: 83 79.034 2.439 0.844 0.609 0.939 0.732 CB 1.864 83 residues pruned to eliminate duplicates Z: 64 88.937 2.540 0.860 0.690 0.984 0.794 CB 2.025 64 residues pruned to eliminate duplicates Z: 61 83.137 2.551 0.876 0.657 0.967 0.733 CB 2.004 61 residues pruned to eliminate duplicates Z: 56 88.759 2.542 1.013 0.693 1.000 0.727 CB 1.961 56 residues pruned to eliminate duplicates Z: 86 79.012 2.419 0.868 0.571 0.965 0.706 CB 1.835 86 residues pruned to eliminate duplicates Z: 63 82.485 2.514 0.888 0.663 0.952 0.742 CB 1.995 63 residues pruned to eliminate duplicates Z: 79 76.188 2.434 0.895 0.609 0.910 0.654 CB 1.852 79 residues pruned to eliminate duplicates Z: 64 87.119 2.518 0.886 0.701 0.984 0.810 CB 1.956 64 residues pruned to eliminate duplicates Z: 58 93.338 2.534 1.054 0.695 0.982 0.754 CB 2.024 58 residues pruned to eliminate duplicates Z: 65 88.831 2.501 1.027 0.655 0.969 0.781 CB 1.958 65 residues pruned to eliminate duplicates Z: 55 83.718 2.530 0.929 0.700 0.963 0.759 CB 2.021 55 residues pruned to eliminate duplicates Z: 85 80.202 2.421 0.815 0.605 0.952 0.667 CB 1.893 85 residues pruned to eliminate duplicates Z: 64 94.904 2.531 1.065 0.694 0.984 0.746 CB 1.946 64 residues pruned to eliminate duplicates Z: 58 91.616 2.526 1.092 0.690 0.982 0.719 CB 1.964 58 residues pruned to eliminate duplicates Z: 64 82.059 2.498 0.921 0.669 0.952 0.746 CB 1.935 64 residues pruned to eliminate duplicates Z: 67 79.906 2.479 0.926 0.636 0.970 0.727 CB 1.869 67 residues pruned to eliminate duplicates Z: 65 81.668 2.505 0.881 0.681 0.953 0.719 CB 1.925 65 residues pruned to eliminate duplicates Z: 28 39.103 2.404 0.768 0.552 0.926 0.593 CB 1.817 28 residues pruned to eliminate duplicates Z: 82 72.179 2.413 0.843 0.580 0.926 0.642 CB 1.804 82 residues pruned to eliminate duplicates Z: 73 76.447 2.421 0.992 0.599 0.931 0.653 CB 1.825 73 residues pruned to eliminate duplicates Z: 28 43.240 2.443 0.843 0.558 0.926 0.741 CB 1.887 28 residues pruned to eliminate duplicates Z: 57 89.482 2.523 0.946 0.708 1.000 0.750 CB 2.015 57 residues pruned to eliminate duplicates Z: 57 80.881 2.512 0.891 0.681 0.982 0.714 CB 1.963 57 residues pruned to eliminate duplicates Z: 87 83.926 2.436 0.976 0.588 0.942 0.651 CB 1.834 87 residues pruned to eliminate duplicates Z: 12 20.664 2.053 0.919 0.667 0.909 0.545 CB 1.490 Z: 10 27.552 2.153 1.032 0.894 1.000 0.889 CB 1.506 11 residues pruned to eliminate duplicates Z: 10 26.380 2.128 0.928 0.899 1.000 0.889 CB 1.533 10 residues pruned to eliminate duplicates Z: 56 87.478 2.534 0.893 0.706 1.000 0.800 CA 2.040 56 residues pruned to eliminate duplicates Z: 61 82.624 2.536 0.910 0.655 0.983 0.800 CB 1.940 61 residues pruned to eliminate duplicates Z: 64 82.447 2.526 0.908 0.679 0.952 0.746 CB 1.920 64 residues pruned to eliminate duplicates Z: 78 72.670 2.417 0.874 0.600 0.909 0.727 CB 1.828 78 residues pruned to eliminate duplicates Z: 67 88.894 2.459 1.011 0.681 0.970 0.712 CB 1.933 67 residues pruned to eliminate duplicates Z: 85 77.634 2.435 0.905 0.588 0.905 0.655 CB 1.854 85 residues pruned to eliminate duplicates Z: 78 71.919 2.434 0.793 0.599 0.909 0.649 CB 1.879 78 residues pruned to eliminate duplicates Z: 76 71.092 2.431 0.789 0.592 0.920 0.667 CB 1.879 76 residues pruned to eliminate duplicates Z: 83 78.517 2.421 0.886 0.591 0.939 0.659 CB 1.853 83 residues pruned to eliminate duplicates Z: 85 75.700 2.434 0.764 0.598 0.940 0.690 CB 1.863 85 residues pruned to eliminate duplicates Z: 74 75.223 2.456 0.823 0.630 0.918 0.671 CB 1.896 74 residues pruned to eliminate duplicates Z: 78 71.098 2.415 0.822 0.574 0.948 0.610 CB 1.808 78 residues pruned to eliminate duplicates Z: 69 78.287 2.499 0.858 0.624 0.956 0.676 CB 1.904 69 residues pruned to eliminate duplicates Z: 71 75.580 2.484 0.902 0.615 0.914 0.714 CB 1.876 71 residues pruned to eliminate duplicates Z: 79 63.528 2.363 0.728 0.548 0.910 0.667 CB 1.848 79 residues pruned to eliminate duplicates Z: 83 81.292 2.423 0.927 0.612 0.927 0.683 CB 1.866 83 residues pruned to eliminate duplicates Z: 84 79.677 2.449 0.855 0.599 0.940 0.711 CB 1.863 84 residues pruned to eliminate duplicates Z: 85 75.154 2.432 0.804 0.602 0.917 0.738 CB 1.850 85 residues pruned to eliminate duplicates Z: 86 84.204 2.436 0.910 0.611 0.965 0.729 CB 1.833 86 residues pruned to eliminate duplicates Z: 88 73.417 2.430 0.806 0.552 0.908 0.632 CB 1.877 88 residues pruned to eliminate duplicates Z: 72 69.178 2.443 0.835 0.588 0.901 0.662 CB 1.867 72 residues pruned to eliminate duplicates Z: 77 76.277 2.425 0.835 0.611 0.947 0.697 CB 1.868 77 residues pruned to eliminate duplicates Z: 84 78.081 2.446 0.827 0.607 0.940 0.687 CB 1.844 84 residues pruned to eliminate duplicates Z: 79 79.240 2.446 0.885 0.615 0.949 0.615 CB 1.839 79 residues pruned to eliminate duplicates Z: 8 8.911 1.894 0.622 0.367 0.857 0.571 CA 1.476 8 residues pruned to eliminate duplicates Z: 79 78.771 2.427 0.930 0.606 0.923 0.654 CB 1.865 79 residues pruned to eliminate duplicates Z: 7 10.636 1.868 0.688 0.528 1.000 0.667 CA 1.340 7 residues pruned to eliminate duplicates Z: 40 45.878 2.518 0.642 0.589 0.897 0.667 CB 1.817 40 residues pruned to eliminate duplicates Z: 38 48.442 2.583 0.566 0.610 0.973 0.730 CB 1.822 38 residues pruned to eliminate duplicates Z: 61 54.864 2.484 0.793 0.519 0.900 0.717 CB 1.734 61 residues pruned to eliminate duplicates Z: 76 56.092 2.336 0.648 0.542 0.907 0.600 CB 1.780 76 residues pruned to eliminate duplicates Z: 39 48.403 2.423 0.777 0.603 0.921 0.684 CB 1.796 39 residues pruned to eliminate duplicates Z: 35 47.545 2.558 0.657 0.661 0.912 0.676 CB 1.818 35 residues pruned to eliminate duplicates Z: 38 55.730 2.584 0.727 0.602 0.973 0.649 CB 1.916 38 residues pruned to eliminate duplicates Z: 40 50.609 2.512 0.628 0.590 0.974 0.744 CB 1.865 40 residues pruned to eliminate duplicates Z: 109 86.013 2.451 0.716 0.613 0.944 0.667 CB 1.873 120 residues pruned to eliminate duplicates Z: 42 48.925 2.477 0.694 0.560 0.927 0.561 CB 1.854 42 residues pruned to eliminate duplicates Z: 34 45.592 2.575 0.636 0.671 0.848 0.727 CB 1.897 34 residues pruned to eliminate duplicates Z: 122 97.679 2.514 0.884 0.578 0.926 0.702 CB 1.879 122 residues pruned to eliminate duplicates Z: 35 52.178 2.536 0.719 0.683 0.912 0.676 CB 1.904 35 residues pruned to eliminate duplicates Z: 39 49.004 2.560 0.607 0.582 0.947 0.605 CB 1.885 39 residues pruned to eliminate duplicates Z: 38 48.850 2.522 0.703 0.624 0.919 0.703 CB 1.810 38 residues pruned to eliminate duplicates Z: 39 46.092 2.469 0.645 0.612 0.895 0.553 CB 1.851 39 residues pruned to eliminate duplicates Z: 38 54.025 2.554 0.835 0.595 0.919 0.676 CB 1.883 38 residues pruned to eliminate duplicates Z: 104 61.298 2.412 0.796 0.458 0.864 0.583 CB 1.685 104 residues pruned to eliminate duplicates Z: 36 59.924 2.592 0.795 0.687 0.971 0.714 CB 1.887 36 residues pruned to eliminate duplicates Z: 45 50.103 2.465 0.664 0.563 0.955 0.614 CB 1.816 45 residues pruned to eliminate duplicates Z: 39 44.395 2.517 0.658 0.585 0.921 0.737 CB 1.727 39 residues pruned to eliminate duplicates Z: 38 53.865 2.561 0.734 0.622 0.919 0.676 CB 1.933 38 residues pruned to eliminate duplicates Z: 36 59.766 2.591 0.825 0.665 0.943 0.686 CB 1.946 36 residues pruned to eliminate duplicates Z: 54 53.214 2.574 0.717 0.535 0.887 0.566 CB 1.803 54 residues pruned to eliminate duplicates Z: 39 56.283 2.591 0.760 0.616 0.947 0.684 CB 1.894 39 residues pruned to eliminate duplicates Z: 35 57.369 2.645 0.834 0.611 0.941 0.735 CB 1.940 35 residues pruned to eliminate duplicates Z: 36 58.788 2.555 0.837 0.670 0.971 0.657 CB 1.862 36 residues pruned to eliminate duplicates Z: 37 56.241 2.581 0.879 0.620 0.917 0.694 CB 1.883 37 residues pruned to eliminate duplicates Z: 38 52.161 2.555 0.810 0.593 0.919 0.676 CB 1.845 38 residues pruned to eliminate duplicates Z: 104 53.888 2.405 0.658 0.433 0.845 0.583 CB 1.689 104 residues pruned to eliminate duplicates Z: 116 100.992 2.507 0.853 0.635 0.957 0.713 CB 1.867 116 residues pruned to eliminate duplicates Z: 118 95.535 2.494 0.842 0.581 0.957 0.684 CB 1.858 118 residues pruned to eliminate duplicates Z: 102 59.728 2.385 0.731 0.464 0.901 0.564 CB 1.658 102 residues pruned to eliminate duplicates Z: 35 54.928 2.651 0.712 0.635 0.941 0.794 CB 1.944 35 residues pruned to eliminate duplicates Z: 110 93.553 2.511 0.802 0.619 0.963 0.706 CB 1.837 110 residues pruned to eliminate duplicates Z: 37 47.739 2.578 0.537 0.611 0.944 0.694 CB 1.914 37 residues pruned to eliminate duplicates Z: 32 22.296 2.311 0.548 0.396 0.871 0.452 CB 1.434 32 residues pruned to eliminate duplicates Z: 28 19.705 2.370 0.596 0.378 0.741 0.556 CB 1.542 28 residues pruned to eliminate duplicates Z: 26 19.977 2.188 0.929 0.329 0.880 0.360 CB 1.297 26 residues pruned to eliminate duplicates Z: 11 20.250 2.412 1.009 0.554 0.800 0.600 CB 1.568 11 residues pruned to eliminate duplicates Z: 78 60.361 2.456 0.916 0.487 0.883 0.532 CB 1.678 78 residues pruned to eliminate duplicates Z: 81 56.138 2.440 0.720 0.512 0.887 0.650 CB 1.665 81 residues pruned to eliminate duplicates Z: 73 39.870 2.347 0.625 0.429 0.833 0.542 CB 1.591 73 residues pruned to eliminate duplicates Z: 12 20.501 2.337 0.824 0.537 0.909 0.545 CB 1.538 12 residues pruned to eliminate duplicates Z: 47 26.248 2.342 0.635 0.377 0.804 0.435 CB 1.433 47 residues pruned to eliminate duplicates Z: 54 48.717 2.388 0.709 0.557 0.906 0.642 CB 1.713 54 residues pruned to eliminate duplicates Z: 79 49.303 2.412 0.815 0.470 0.833 0.577 CB 1.578 79 residues pruned to eliminate duplicates Z: 42 25.509 2.320 0.738 0.373 0.756 0.561 CB 1.497 42 residues pruned to eliminate duplicates Z: 68 41.691 2.304 0.792 0.437 0.821 0.493 CB 1.603 68 residues pruned to eliminate duplicates Z: 38 28.801 2.385 0.741 0.401 0.865 0.514 CB 1.464 38 residues pruned to eliminate duplicates Z: 42 24.857 2.313 0.727 0.377 0.756 0.488 CB 1.466 42 residues pruned to eliminate duplicates Z: 43 28.513 2.329 0.752 0.390 0.881 0.619 CB 1.376 43 residues pruned to eliminate duplicates Z: 26 21.462 2.345 0.888 0.324 0.800 0.520 CB 1.470 26 residues pruned to eliminate duplicates Z: 45 23.797 2.295 0.607 0.354 0.727 0.477 CB 1.565 45 residues pruned to eliminate duplicates Z: 102 65.969 2.401 0.817 0.514 0.931 0.663 CB 1.594 102 residues pruned to eliminate duplicates Z: 23 15.539 2.304 0.276 0.394 0.818 0.591 CB 1.541 23 residues pruned to eliminate duplicates Z: 45 27.182 2.320 0.690 0.360 0.818 0.568 CB 1.485 45 residues pruned to eliminate duplicates Z: 47 30.293 2.318 0.801 0.377 0.870 0.435 CB 1.403 47 residues pruned to eliminate duplicates Z: 74 47.004 2.402 0.737 0.488 0.863 0.548 CB 1.547 74 residues pruned to eliminate duplicates Z: 25 19.715 2.280 0.594 0.346 0.875 0.667 CB 1.496 25 residues pruned to eliminate duplicates Z: 42 28.442 2.385 0.709 0.381 0.829 0.610 CB 1.492 42 residues pruned to eliminate duplicates Z: 47 27.724 2.311 0.745 0.380 0.826 0.543 CB 1.393 47 residues pruned to eliminate duplicates Z: 22 19.214 2.274 0.670 0.396 0.810 0.524 CB 1.522 22 residues pruned to eliminate duplicates Z: 40 30.899 2.366 0.878 0.382 0.846 0.538 CB 1.493 40 residues pruned to eliminate duplicates Z: 24 17.738 2.324 0.511 0.375 0.783 0.652 CB 1.537 24 residues pruned to eliminate duplicates Z: 80 54.477 2.400 0.790 0.489 0.886 0.620 CB 1.628 80 residues pruned to eliminate duplicates Z: 26 17.762 2.177 0.588 0.360 0.840 0.640 CB 1.422 26 residues pruned to eliminate duplicates Z: 104 53.330 2.319 0.778 0.448 0.864 0.583 CB 1.555 104 residues pruned to eliminate duplicates Z: 31 25.277 2.327 0.624 0.454 0.833 0.533 CB 1.537 31 residues pruned to eliminate duplicates Z: 22 22.829 2.240 0.829 0.407 0.857 0.571 CB 1.565 22 residues pruned to eliminate duplicates Z: 84 41.444 2.335 0.680 0.409 0.855 0.566 CB 1.491 84 residues pruned to eliminate duplicates Z: 30 20.703 2.287 0.653 0.335 0.793 0.379 CB 1.536 30 residues pruned to eliminate duplicates Z: 120 60.746 2.390 0.751 0.459 0.849 0.563 CB 1.635 120 residues pruned to eliminate duplicates Z: 33 21.867 2.325 0.799 0.311 0.781 0.438 CB 1.458 33 residues pruned to eliminate duplicates Z: 27 21.869 2.249 0.717 0.356 0.846 0.538 CB 1.533 27 residues pruned to eliminate duplicates Z: 118 68.329 2.456 0.772 0.498 0.889 0.598 CB 1.637 118 residues pruned to eliminate duplicates Z: 171 93.141 2.453 0.801 0.525 0.912 0.588 CB 1.731 171 residues pruned to eliminate duplicates Z: 99 50.768 2.323 0.740 0.446 0.857 0.571 CB 1.564 99 residues pruned to eliminate duplicates Z: 42 35.025 2.355 0.654 0.487 0.854 0.585 CB 1.666 42 residues pruned to eliminate duplicates Z: 80 43.427 2.303 0.632 0.449 0.873 0.620 CB 1.569 80 residues pruned to eliminate duplicates Z: 81 44.417 2.295 0.697 0.441 0.850 0.625 CB 1.594 81 residues pruned to eliminate duplicates Z: 102 53.365 2.329 0.786 0.454 0.881 0.584 CB 1.518 102 residues pruned to eliminate duplicates Z: 60 42.607 2.322 0.671 0.507 0.881 0.627 CB 1.611 60 residues pruned to eliminate duplicates Z: 136 69.815 2.408 0.803 0.492 0.859 0.600 CB 1.624 136 residues pruned to eliminate duplicates Z: 11 42.750 2.713 0.928 0.713 1.000 0.800 CB 2.130 11 residues pruned to eliminate duplicates Z: 55 42.807 2.236 0.723 0.552 0.963 0.722 CB 1.492 55 residues pruned to eliminate duplicates Z: 53 40.442 2.261 0.693 0.515 0.923 0.596 CB 1.564 53 residues pruned to eliminate duplicates Z: 136 73.865 2.394 0.826 0.496 0.896 0.585 CB 1.629 136 residues pruned to eliminate duplicates Z: 12 34.650 2.585 1.125 0.643 0.909 0.636 CB 1.831 12 residues pruned to eliminate duplicates Z: 12 30.949 2.585 0.891 0.637 0.909 0.727 CB 1.847 12 residues pruned to eliminate duplicates Z: 12 32.252 2.632 1.046 0.611 0.909 0.636 CB 1.788 12 residues pruned to eliminate duplicates Z: 34 35.444 2.321 0.675 0.501 0.970 0.606 CB 1.636 34 residues pruned to eliminate duplicates Z: 34 39.868 2.420 0.733 0.544 0.909 0.697 CB 1.744 34 residues pruned to eliminate duplicates Z: 53 38.930 2.338 0.677 0.496 0.827 0.538 CB 1.673 53 residues pruned to eliminate duplicates Z: 136 69.775 2.388 0.762 0.504 0.874 0.593 CB 1.626 136 residues pruned to eliminate duplicates Z: 86 47.763 2.320 0.762 0.464 0.835 0.588 CB 1.574 86 residues pruned to eliminate duplicates Z: 77 45.602 2.293 0.692 0.480 0.882 0.605 CB 1.560 77 residues pruned to eliminate duplicates Z: 137 63.816 2.379 0.653 0.490 0.875 0.581 CB 1.606 137 residues pruned to eliminate duplicates Z: 137 72.457 2.397 0.752 0.516 0.904 0.625 CB 1.610 137 residues pruned to eliminate duplicates Z: 24 33.247 2.238 0.626 0.656 0.957 0.739 CB 1.723 24 residues pruned to eliminate duplicates Z: 61 40.211 2.269 0.725 0.506 0.883 0.633 CB 1.493 61 residues pruned to eliminate duplicates Z: 35 39.870 2.378 0.795 0.589 0.941 0.794 CB 1.563 35 residues pruned to eliminate duplicates Z: 44 33.307 2.204 0.617 0.573 0.860 0.674 CB 1.544 44 residues pruned to eliminate duplicates Z: 61 37.363 2.334 0.656 0.457 0.833 0.517 CB 1.565 61 residues pruned to eliminate duplicates Z: 43 33.467 2.225 0.631 0.549 0.881 0.714 CB 1.540 43 residues pruned to eliminate duplicates Z: 25 25.833 2.251 0.543 0.591 0.958 0.625 CB 1.453 25 residues pruned to eliminate duplicates Z: 26 33.675 2.349 0.691 0.616 0.960 0.720 CB 1.583 26 residues pruned to eliminate duplicates Z: 55 43.287 2.280 0.681 0.557 0.944 0.685 CB 1.539 55 residues pruned to eliminate duplicates Z: 41 36.985 2.294 0.665 0.579 0.900 0.650 CB 1.577 41 residues pruned to eliminate duplicates Z: 209 101.543 2.412 0.800 0.538 0.933 0.630 CB 1.675 209 residues pruned to eliminate duplicates Z: 46 35.891 2.175 0.656 0.544 0.911 0.667 CB 1.562 46 residues pruned to eliminate duplicates Z: 40 34.633 2.278 0.739 0.522 0.872 0.513 CB 1.571 40 residues pruned to eliminate duplicates Z: 43 35.747 2.243 0.718 0.536 0.905 0.714 CB 1.527 43 residues pruned to eliminate duplicates Z: 51 35.441 2.255 0.683 0.512 0.880 0.700 CB 1.483 51 residues pruned to eliminate duplicates Z: 61 47.668 2.270 0.811 0.546 0.900 0.633 CB 1.591 61 residues pruned to eliminate duplicates Z: 43 34.738 2.249 0.627 0.565 0.881 0.690 CB 1.561 43 residues pruned to eliminate duplicates Z: 23 23.396 2.123 0.655 0.560 0.955 0.773 CB 1.403 23 residues pruned to eliminate duplicates Z: 22 19.114 2.085 0.553 0.556 0.857 0.619 CB 1.423 22 residues pruned to eliminate duplicates Z: 44 36.320 2.169 0.761 0.557 0.907 0.605 CB 1.512 44 residues pruned to eliminate duplicates Z: 44 37.130 2.234 0.726 0.566 0.907 0.674 CB 1.519 44 residues pruned to eliminate duplicates Z: 43 36.187 2.258 0.660 0.572 0.929 0.714 CB 1.497 43 residues pruned to eliminate duplicates Z: 55 45.497 2.264 0.755 0.562 0.981 0.667 CB 1.495 55 residues pruned to eliminate duplicates Z: 43 36.565 2.230 0.630 0.589 0.905 0.690 CB 1.576 43 residues pruned to eliminate duplicates Z: 45 32.223 2.191 0.691 0.554 0.886 0.568 CB 1.404 45 residues pruned to eliminate duplicates Z: 142 64.835 2.370 0.696 0.470 0.901 0.624 CB 1.555 142 residues pruned to eliminate duplicates Z: 27 25.411 2.079 0.623 0.473 0.962 0.654 CB 1.579 27 residues pruned to eliminate duplicates Z: 45 36.631 2.209 0.618 0.574 0.955 0.705 CB 1.507 45 residues pruned to eliminate duplicates Z: 52 51.384 2.332 0.793 0.605 0.961 0.745 CB 1.620 52 residues pruned to eliminate duplicates Z: 24 21.887 2.080 0.518 0.531 1.000 0.565 CB 1.403 24 residues pruned to eliminate duplicates Z: 30 18.513 2.062 0.456 0.418 0.931 0.552 CB 1.340 30 residues pruned to eliminate duplicates Z: 41 24.409 2.095 0.550 0.462 0.875 0.575 CB 1.413 41 residues pruned to eliminate duplicates Z: 103 49.942 2.293 0.804 0.453 0.843 0.588 CB 1.487 103 residues pruned to eliminate duplicates Z: 25 24.952 2.136 0.612 0.552 0.958 0.542 CB 1.468 25 residues pruned to eliminate duplicates Z: 11 7.016 1.682 0.667 0.420 0.700 0.400 CA 1.229 11 residues pruned to eliminate duplicates Z: 6 7.964 2.127 0.354 0.490 0.800 0.400 CB 1.561 6 residues pruned to eliminate duplicates Z: 6 9.796 2.052 0.902 0.447 0.800 0.400 CB 1.482 6 residues pruned to eliminate duplicates Z: 8 4.678 1.825 1.011 0.289 0.714 0.286 CB 0.855 8 residues pruned to eliminate duplicates Z: 15 9.186 1.773 0.401 0.357 0.929 0.500 CB 1.242 15 residues pruned to eliminate duplicates Z: 44 44.353 2.392 0.813 0.521 0.884 0.581 CB 1.729 44 residues pruned to eliminate duplicates Z: 69 39.571 2.229 0.609 0.478 0.853 0.471 CB 1.603 69 residues pruned to eliminate duplicates Z: 13 8.422 2.015 0.499 0.316 0.667 0.333 CB 1.479 13 residues pruned to eliminate duplicates Z: 9 4.716 1.792 -0.020 0.375 0.875 0.375 CA 1.240 Z: 7 6.488 1.760 0.363 0.370 0.833 0.333 N 1.523 7 residues pruned to eliminate duplicates Z: 44 47.834 2.428 0.816 0.526 0.884 0.581 CB 1.825 44 residues pruned to eliminate duplicates Z: 6 8.933 1.862 0.280 0.647 1.000 0.000 N 1.461 6 residues pruned to eliminate duplicates Z: 20 19.526 2.459 0.642 0.407 0.789 0.368 CB 1.550 20 residues pruned to eliminate duplicates Z: 32 48.061 2.595 0.832 0.615 0.903 0.710 CB 1.803 33 residues pruned to eliminate duplicates Z: 6 9.438 1.849 0.915 0.457 1.000 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 32 51.344 2.516 0.875 0.629 0.968 0.581 CB 1.789 32 residues pruned to eliminate duplicates Z: 33 48.506 2.499 0.908 0.609 0.906 0.656 CB 1.790 33 residues pruned to eliminate duplicates Z: 31 53.071 2.587 0.851 0.625 0.967 0.600 CB 1.859 31 residues pruned to eliminate duplicates Z: 32 55.388 2.550 1.102 0.632 0.935 0.613 CB 1.753 31 residues pruned to eliminate duplicates Z: 7 6.047 1.584 0.606 0.449 1.000 0.667 CA 1.022 7 residues pruned to eliminate duplicates Z: 36 45.731 2.408 0.841 0.571 0.914 0.600 CB 1.780 36 residues pruned to eliminate duplicates Z: 33 49.659 2.505 0.937 0.624 0.938 0.750 CB 1.717 33 residues pruned to eliminate duplicates Z: 91 49.269 2.265 0.618 0.535 0.889 0.567 CB 1.540 91 residues pruned to eliminate duplicates Z: 34 38.471 2.468 0.731 0.575 0.848 0.576 CB 1.718 34 residues pruned to eliminate duplicates Z: 36 45.219 2.476 0.879 0.591 0.886 0.543 CB 1.701 36 residues pruned to eliminate duplicates Z: 31 36.208 2.389 0.835 0.603 0.833 0.500 CB 1.640 31 residues pruned to eliminate duplicates Z: 15 34.799 2.384 0.755 0.874 0.857 0.643 CA 1.887 15 residues pruned to eliminate duplicates Z: 24 47.639 2.529 0.890 0.710 0.913 0.696 CB 1.882 24 residues pruned to eliminate duplicates Z: 23 44.612 2.512 0.846 0.690 0.955 0.682 CB 1.806 23 residues pruned to eliminate duplicates Z: 23 37.114 2.461 0.793 0.647 0.864 0.682 CB 1.811 23 residues pruned to eliminate duplicates Z: 30 44.495 2.541 0.870 0.604 0.931 0.655 CB 1.691 30 residues pruned to eliminate duplicates Z: 32 56.862 2.509 0.994 0.617 1.000 0.742 CB 1.827 32 residues pruned to eliminate duplicates Z: 14 43.119 2.432 0.902 0.865 1.000 0.692 CA 1.894 14 residues pruned to eliminate duplicates Z: 32 50.641 2.526 0.921 0.617 0.935 0.581 CB 1.794 32 residues pruned to eliminate duplicates Z: 31 54.409 2.590 0.892 0.594 0.967 0.733 CB 1.916 31 residues pruned to eliminate duplicates Z: 29 44.671 2.478 0.878 0.651 0.893 0.750 CB 1.764 29 residues pruned to eliminate duplicates Z: 45 39.084 2.375 0.793 0.533 0.841 0.568 CB 1.593 45 residues pruned to eliminate duplicates Z: 33 48.127 2.505 0.821 0.605 0.969 0.688 CB 1.743 33 residues pruned to eliminate duplicates Z: 31 52.241 2.430 0.930 0.666 0.933 0.767 CB 1.869 31 residues pruned to eliminate duplicates Z: 34 46.127 2.387 1.028 0.595 0.879 0.667 CB 1.723 34 residues pruned to eliminate duplicates Z: 33 52.883 2.457 1.165 0.619 0.875 0.594 CB 1.795 33 residues pruned to eliminate duplicates Z: 32 54.121 2.502 1.163 0.611 0.903 0.645 CB 1.790 32 residues pruned to eliminate duplicates Z: 32 50.694 2.369 0.921 0.677 0.935 0.645 CB 1.817 32 residues pruned to eliminate duplicates Z: 31 53.961 2.478 1.020 0.659 0.933 0.767 CB 1.821 31 residues pruned to eliminate duplicates Z: 36 49.006 2.362 1.066 0.610 0.914 0.686 CB 1.673 36 residues pruned to eliminate duplicates Z: 35 43.643 2.358 0.951 0.599 0.882 0.588 CB 1.677 35 residues pruned to eliminate duplicates Z: 33 58.897 2.482 1.196 0.623 0.969 0.625 CB 1.755 33 residues pruned to eliminate duplicates Z: 16 23.286 2.309 0.711 0.456 0.867 0.467 CA 1.837 16 residues pruned to eliminate duplicates Z: 32 53.164 2.430 1.019 0.620 0.968 0.645 CB 1.796 32 residues pruned to eliminate duplicates Z: 31 56.867 2.406 0.993 0.663 1.000 0.567 CB 1.861 31 residues pruned to eliminate duplicates Z: 34 49.817 2.419 0.904 0.614 0.939 0.636 CB 1.800 34 residues pruned to eliminate duplicates Z: 32 55.139 2.410 1.040 0.651 0.968 0.613 CB 1.808 33 residues pruned to eliminate duplicates Z: 6 7.731 1.791 0.840 0.473 0.800 0.600 CA 1.348 6 residues pruned to eliminate duplicates Z: 32 52.383 2.415 0.997 0.651 0.935 0.677 CB 1.812 32 residues pruned to eliminate duplicates Z: 33 52.607 2.448 1.097 0.624 0.906 0.719 CB 1.778 33 residues pruned to eliminate duplicates Z: 31 52.718 2.470 0.917 0.664 0.967 0.733 CB 1.807 31 residues pruned to eliminate duplicates Z: 63 68.349 2.437 0.960 0.588 0.952 0.629 CB 1.755 63 residues pruned to eliminate duplicates Z: 12 24.930 2.294 0.481 0.757 1.000 0.818 CB 1.759 12 residues pruned to eliminate duplicates Z: 34 46.018 2.378 1.005 0.612 0.879 0.636 CB 1.721 34 residues pruned to eliminate duplicates Z: 31 55.400 2.511 1.096 0.642 0.933 0.733 CB 1.803 31 residues pruned to eliminate duplicates Z: 32 41.324 2.337 0.849 0.615 0.903 0.645 CB 1.706 32 residues pruned to eliminate duplicates Z: 36 46.926 2.333 0.998 0.598 0.914 0.600 CB 1.695 36 residues pruned to eliminate duplicates Z: 33 53.115 2.358 1.125 0.634 0.969 0.688 CB 1.705 33 residues pruned to eliminate duplicates Z: 33 47.965 2.366 1.067 0.585 0.906 0.688 CB 1.763 33 residues pruned to eliminate duplicates Z: 33 49.368 2.440 0.914 0.613 0.938 0.656 CB 1.791 33 residues pruned to eliminate duplicates Z: 31 54.880 2.449 1.030 0.672 0.933 0.767 CB 1.843 31 residues pruned to eliminate duplicates Z: 12 7.284 1.638 0.632 0.384 0.818 0.545 CB 1.135 11 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 11 B: 288 CC for partial structure against native data = 36.47 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.616, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.838, Connect. = 0.823 for dens.mod. cycle 3 = 0.300, Contrast = 0.849, Connect. = 0.827 for dens.mod. cycle 4 = 0.300, Contrast = 0.862, Connect. = 0.829 for dens.mod. cycle 5 = 0.300, Contrast = 0.866, Connect. = 0.831 for dens.mod. cycle 6 = 0.300, Contrast = 0.870, Connect. = 0.832 for dens.mod. cycle 7 = 0.300, Contrast = 0.871, Connect. = 0.833 for dens.mod. cycle 8 = 0.300, Contrast = 0.873, Connect. = 0.834 for dens.mod. cycle 9 = 0.300, Contrast = 0.873, Connect. = 0.835 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2171 peaks > 0.5 sigma used to seed fragment search Space for about 461 unique residues taking solvent into account 445 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 118 95.435 2.508 0.840 0.591 0.923 0.701 CB 1.897 B: 25 53.030 2.496 0.547 0.906 1.000 0.917 CA 1.994 25 residues pruned to eliminate duplicates C: 63 80.613 2.547 0.753 0.673 0.952 0.774 CB 2.054 63 residues pruned to eliminate duplicates D: 15 43.780 2.431 0.798 0.879 1.000 0.857 CB 1.941 E: 24 57.902 2.561 0.575 0.905 1.000 0.870 CA 2.131 24 residues pruned to eliminate duplicates F: 64 88.600 2.559 0.839 0.697 0.968 0.841 CB 2.047 64 residues pruned to eliminate duplicates G: 17 52.022 2.569 0.897 0.918 1.000 0.875 CB 1.882 26 residues pruned to eliminate duplicates H: 85 79.133 2.444 0.827 0.582 0.940 0.631 CB 1.900 85 residues pruned to eliminate duplicates I: 25 54.145 2.514 0.478 0.919 1.000 1.000 CA 2.096 25 residues pruned to eliminate duplicates J: 29 19.395 2.080 0.715 0.401 0.750 0.429 CB 1.521 K: 25 55.224 2.504 0.620 0.889 0.958 0.875 CA 2.087 25 residues pruned to eliminate duplicates L: 18 44.170 2.490 0.749 0.880 0.941 0.882 CB 1.894 18 residues pruned to eliminate duplicates M: 58 52.253 2.494 0.840 0.512 0.895 0.561 CB 1.666 32 residues pruned to eliminate duplicates N: 18 34.948 2.492 0.560 0.813 0.941 0.824 CB 1.765 18 residues pruned to eliminate duplicates O: 17 52.851 2.547 1.010 0.850 1.000 0.562 CB 1.911 17 residues pruned to eliminate duplicates P: 25 51.280 2.484 0.482 0.916 1.000 0.875 CA 2.008 25 residues pruned to eliminate duplicates Q: 18 43.263 2.493 0.759 0.861 1.000 0.882 CB 1.758 18 residues pruned to eliminate duplicates R: 28 52.501 2.508 0.529 0.849 1.000 0.852 CA 1.953 28 residues pruned to eliminate duplicates S: 55 45.704 2.280 0.702 0.552 0.944 0.593 CB 1.613 29 residues pruned to eliminate duplicates T: 17 33.122 2.071 0.797 0.858 1.000 0.750 CB 1.638 17 residues pruned to eliminate duplicates U: 78 83.679 2.474 0.812 0.617 0.974 0.688 CB 1.956 78 residues pruned to eliminate duplicates V: 37 53.110 2.520 0.802 0.672 0.917 0.639 CB 1.814 37 residues pruned to eliminate duplicates W: 17 32.412 2.261 0.507 0.900 0.938 0.875 CB 1.812 17 residues pruned to eliminate duplicates X: 27 47.186 2.415 0.477 0.842 0.962 0.846 CB 2.011 27 residues pruned to eliminate duplicates Y: 26 66.258 2.638 0.737 0.842 1.000 0.840 CB 2.154 26 residues pruned to eliminate duplicates Z: 32 47.198 2.470 0.899 0.619 0.903 0.677 CB 1.788 Z: 13 38.464 2.477 0.629 0.915 1.000 0.917 CA 1.945 13 residues pruned to eliminate duplicates Z: 18 40.160 2.471 0.617 0.842 0.941 0.882 CA 1.930 18 residues pruned to eliminate duplicates Z: 27 49.406 2.484 0.508 0.837 0.962 0.808 CA 2.010 27 residues pruned to eliminate duplicates Z: 20 36.183 2.267 0.678 0.852 0.947 0.895 CB 1.704 20 residues pruned to eliminate duplicates Z: 20 32.125 2.284 0.640 0.832 0.895 0.895 CB 1.650 20 residues pruned to eliminate duplicates Z: 84 78.138 2.433 0.907 0.590 0.916 0.699 CB 1.852 84 residues pruned to eliminate duplicates Z: 6 12.442 1.823 0.518 0.809 1.000 0.800 CA 1.537 Z: 14 37.908 2.393 0.705 0.914 1.000 0.923 CB 1.823 14 residues pruned to eliminate duplicates Z: 131 64.130 2.397 0.703 0.491 0.885 0.608 CB 1.572 108 residues pruned to eliminate duplicates Z: 24 44.927 2.545 0.339 0.904 1.000 0.913 CA 1.957 24 residues pruned to eliminate duplicates Z: 25 62.007 2.521 0.805 0.893 0.958 0.875 CB 2.082 25 residues pruned to eliminate duplicates Z: 34 52.706 2.593 0.858 0.662 0.879 0.758 CB 1.865 34 residues pruned to eliminate duplicates Z: 25 44.160 2.453 0.316 0.900 0.958 0.875 CA 2.083 25 residues pruned to eliminate duplicates Z: 24 61.006 2.568 0.642 0.909 1.000 0.957 CA 2.141 24 residues pruned to eliminate duplicates Z: 24 49.890 2.564 0.411 0.912 1.000 1.000 CA 2.037 24 residues pruned to eliminate duplicates Z: 32 52.959 2.587 0.895 0.631 0.903 0.742 CB 1.900 32 residues pruned to eliminate duplicates Z: 17 24.826 2.040 0.480 0.852 1.000 0.750 CB 1.521 17 residues pruned to eliminate duplicates Z: 17 38.844 2.474 0.730 0.881 0.938 0.812 CB 1.753 17 residues pruned to eliminate duplicates Z: 53 76.282 2.493 0.933 0.656 0.962 0.712 CB 1.975 53 residues pruned to eliminate duplicates Z: 55 74.127 2.524 0.832 0.672 0.944 0.759 CB 1.970 55 residues pruned to eliminate duplicates Z: 17 42.576 2.561 0.712 0.886 0.938 0.938 CB 1.868 17 residues pruned to eliminate duplicates Z: 26 65.688 2.413 0.899 0.905 1.000 0.920 C 2.040 26 residues pruned to eliminate duplicates Z: 10 16.825 2.202 0.133 0.871 1.000 0.778 CB 1.640 10 residues pruned to eliminate duplicates Z: 78 44.602 2.381 0.663 0.479 0.831 0.545 CB 1.577 78 residues pruned to eliminate duplicates Z: 14 35.665 2.313 0.688 0.907 1.000 0.769 CB 1.800 14 residues pruned to eliminate duplicates Z: 10 9.170 1.995 0.090 0.761 0.667 0.667 CB 1.672 10 residues pruned to eliminate duplicates Z: 10 21.772 2.169 0.349 0.919 1.000 1.000 CA 1.749 10 residues pruned to eliminate duplicates Z: 15 40.912 2.429 0.782 0.904 0.929 0.500 CA 1.938 15 residues pruned to eliminate duplicates Z: 11 16.235 2.042 0.474 0.835 0.900 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 15 42.397 2.398 0.870 0.915 0.929 0.857 CB 1.923 15 residues pruned to eliminate duplicates Z: 18 54.566 2.460 0.994 0.891 1.000 0.706 CB 1.940 18 residues pruned to eliminate duplicates Z: 10 19.745 2.285 0.448 0.829 0.889 0.889 CA 1.684 10 residues pruned to eliminate duplicates Z: 60 48.994 2.521 0.713 0.495 0.864 0.559 CB 1.718 60 residues pruned to eliminate duplicates Z: 18 41.334 2.496 0.614 0.883 0.941 0.941 CB 1.912 18 residues pruned to eliminate duplicates Z: 8 9.368 2.043 0.548 0.621 0.571 0.143 CA 1.748 8 residues pruned to eliminate duplicates Z: 11 24.114 2.075 0.666 0.852 1.000 0.900 CA 1.631 11 residues pruned to eliminate duplicates Z: 30 51.347 2.460 0.605 0.807 0.931 0.793 CB 1.985 30 residues pruned to eliminate duplicates Z: 37 46.991 2.261 0.914 0.612 0.972 0.583 CB 1.674 35 residues pruned to eliminate duplicates Z: 17 50.316 2.532 0.845 0.896 1.000 0.562 CB 1.930 17 residues pruned to eliminate duplicates Z: 84 82.048 2.446 0.843 0.616 0.940 0.675 CB 1.906 84 residues pruned to eliminate duplicates Z: 8 20.929 2.328 0.398 0.900 1.000 1.000 CA 1.736 8 residues pruned to eliminate duplicates Z: 19 31.793 2.353 0.475 0.834 0.889 0.833 CB 1.822 19 residues pruned to eliminate duplicates Z: 31 49.217 2.423 0.590 0.806 0.967 0.833 CB 1.847 31 residues pruned to eliminate duplicates Z: 26 48.227 2.414 0.532 0.864 0.960 0.840 CB 1.992 26 residues pruned to eliminate duplicates Z: 13 43.555 2.557 0.733 0.910 1.000 0.833 CB 2.012 13 residues pruned to eliminate duplicates Z: 54 41.192 2.287 0.628 0.569 0.906 0.698 CB 1.571 54 residues pruned to eliminate duplicates Z: 25 52.643 2.454 0.545 0.882 1.000 0.833 CA 2.051 25 residues pruned to eliminate duplicates Z: 17 53.110 2.554 1.172 0.891 0.938 0.750 CB 1.835 17 residues pruned to eliminate duplicates Z: 80 52.443 2.506 0.744 0.478 0.823 0.570 CB 1.679 80 residues pruned to eliminate duplicates Z: 26 20.818 2.050 0.468 0.447 0.960 0.560 CB 1.522 28 residues pruned to eliminate duplicates Z: 24 54.571 2.584 0.566 0.878 0.957 0.783 CB 2.134 24 residues pruned to eliminate duplicates Z: 25 54.647 2.473 0.614 0.897 1.000 0.958 CA 2.000 25 residues pruned to eliminate duplicates Z: 15 33.893 2.397 0.619 0.898 0.929 0.714 CB 1.798 15 residues pruned to eliminate duplicates Z: 34 53.310 2.392 1.024 0.623 0.939 0.636 CB 1.816 34 residues pruned to eliminate duplicates Z: 121 90.792 2.471 0.748 0.604 0.942 0.725 CB 1.846 121 residues pruned to eliminate duplicates Z: 11 17.474 2.035 0.439 0.814 0.900 0.900 CA 1.596 11 residues pruned to eliminate duplicates Z: 9 17.682 2.293 0.236 0.841 1.000 1.000 CA 1.645 9 residues pruned to eliminate duplicates Z: 6 15.253 1.798 1.007 0.794 1.000 0.800 N 1.461 6 residues pruned to eliminate duplicates Z: 33 45.307 2.454 0.842 0.609 0.844 0.625 CB 1.894 34 residues pruned to eliminate duplicates Z: 79 70.054 2.401 0.745 0.614 0.936 0.654 CB 1.816 79 residues pruned to eliminate duplicates Z: 19 34.952 2.358 0.491 0.838 1.000 0.778 CB 1.752 19 residues pruned to eliminate duplicates Z: 38 44.126 2.250 0.850 0.560 0.946 0.703 CB 1.737 39 residues pruned to eliminate duplicates Z: 9 18.215 2.116 0.378 0.872 1.000 0.875 CA 1.610 9 residues pruned to eliminate duplicates Z: 69 81.456 2.522 0.832 0.656 0.941 0.735 CB 1.964 68 residues pruned to eliminate duplicates Z: 24 39.703 2.507 0.926 0.506 0.913 0.565 CB 1.867 23 residues pruned to eliminate duplicates Z: 7 9.250 1.999 -0.113 0.842 1.000 0.833 CB 1.586 7 residues pruned to eliminate duplicates Z: 39 47.496 2.548 0.711 0.581 0.868 0.684 CB 1.883 39 residues pruned to eliminate duplicates Z: 11 21.899 2.052 0.588 0.859 1.000 0.900 CB 1.564 11 residues pruned to eliminate duplicates Z: 25 56.112 2.497 0.640 0.896 1.000 0.875 C 2.004 25 residues pruned to eliminate duplicates Z: 26 35.577 2.326 0.678 0.616 0.960 0.760 CB 1.702 26 residues pruned to eliminate duplicates Z: 14 11.341 1.762 0.941 0.439 0.769 0.538 CB 1.273 14 residues pruned to eliminate duplicates Z: 46 23.976 2.318 0.449 0.379 0.822 0.511 CB 1.472 46 residues pruned to eliminate duplicates Z: 34 51.364 2.398 0.977 0.637 0.909 0.697 CB 1.825 34 residues pruned to eliminate duplicates Z: 29 42.069 2.386 0.679 0.655 0.964 0.679 CB 1.781 29 residues pruned to eliminate duplicates Z: 55 27.439 2.274 0.571 0.353 0.833 0.426 CB 1.471 55 residues pruned to eliminate duplicates Z: 33 42.755 2.429 0.809 0.613 0.844 0.656 CB 1.832 33 residues pruned to eliminate duplicates Z: 71 76.877 2.464 0.796 0.614 0.943 0.743 CB 1.977 71 residues pruned to eliminate duplicates Z: 15 10.283 2.084 0.204 0.357 0.786 0.429 CB 1.626 Z: 10 21.407 2.307 0.199 0.931 1.000 1.000 CA 1.803 10 residues pruned to eliminate duplicates Z: 85 78.067 2.410 0.900 0.585 0.917 0.690 CB 1.870 85 residues pruned to eliminate duplicates Z: 7 10.396 1.703 0.459 0.767 1.000 0.667 CA 1.349 7 residues pruned to eliminate duplicates Z: 19 27.226 2.493 0.604 0.496 0.889 0.556 CB 1.813 19 residues pruned to eliminate duplicates Z: 9 21.212 2.164 0.551 0.897 1.000 0.875 CA 1.600 9 residues pruned to eliminate duplicates Z: 66 83.849 2.539 0.810 0.682 0.969 0.738 CB 1.975 66 residues pruned to eliminate duplicates Z: 44 36.881 2.265 0.643 0.529 0.884 0.628 CB 1.661 44 residues pruned to eliminate duplicates Z: 9 22.319 2.191 0.566 0.885 1.000 0.750 CA 1.661 9 residues pruned to eliminate duplicates Z: 10 23.818 2.144 0.454 0.903 1.000 1.000 CA 1.816 10 residues pruned to eliminate duplicates Z: 26 52.531 2.521 0.525 0.841 1.000 0.760 CA 2.037 26 residues pruned to eliminate duplicates Z: 19 23.712 2.431 0.771 0.462 0.889 0.500 CB 1.518 19 residues pruned to eliminate duplicates Z: 15 22.048 2.373 0.828 0.485 0.857 0.571 CB 1.609 15 residues pruned to eliminate duplicates Z: 58 49.132 2.571 0.728 0.508 0.860 0.596 CB 1.690 58 residues pruned to eliminate duplicates Z: 17 41.002 2.502 0.743 0.913 0.938 0.688 CB 1.775 17 residues pruned to eliminate duplicates Z: 36 48.210 2.410 0.900 0.579 0.914 0.657 CB 1.804 30 residues pruned to eliminate duplicates Z: 60 32.553 2.330 0.656 0.403 0.831 0.508 CB 1.464 60 residues pruned to eliminate duplicates Z: 8 19.110 2.248 0.540 0.842 0.857 0.429 CA 1.814 8 residues pruned to eliminate duplicates Z: 15 8.645 1.877 0.281 0.417 0.857 0.500 CB 1.223 15 residues pruned to eliminate duplicates Z: 32 52.388 2.385 0.935 0.660 1.000 0.516 CB 1.758 32 residues pruned to eliminate duplicates Z: 8 12.546 2.085 0.483 0.765 0.857 0.429 CA 1.415 8 residues pruned to eliminate duplicates Z: 30 20.934 2.193 0.913 0.340 0.862 0.448 CB 1.279 30 residues pruned to eliminate duplicates Z: 95 95.131 2.545 0.838 0.651 0.947 0.723 CB 1.926 134 residues pruned to eliminate duplicates Z: 10 17.703 2.002 0.626 0.807 0.889 0.778 CA 1.560 Z: 7 8.442 1.981 0.309 0.576 0.833 0.667 CA 1.482 Z: 10 25.763 2.219 0.741 0.916 1.000 0.778 CB 1.569 10 residues pruned to eliminate duplicates Z: 18 27.825 2.382 0.726 0.513 1.000 0.706 CB 1.620 18 residues pruned to eliminate duplicates Z: 35 49.749 2.590 0.591 0.588 0.971 0.735 CB 1.961 35 residues pruned to eliminate duplicates Z: 25 39.437 2.436 1.001 0.534 0.917 0.542 CB 1.743 24 residues pruned to eliminate duplicates Z: 64 34.921 2.243 0.543 0.501 0.841 0.556 CB 1.510 10 residues pruned to eliminate duplicates Z: 19 14.870 2.121 0.529 0.391 0.833 0.500 CB 1.456 8 residues pruned to eliminate duplicates Z: 35 53.693 2.599 0.631 0.646 0.971 0.735 CB 1.954 35 residues pruned to eliminate duplicates Z: 45 24.956 2.110 0.440 0.479 0.886 0.614 CB 1.427 45 residues pruned to eliminate duplicates Z: 9 5.143 1.896 0.044 0.410 0.875 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 51 50.006 2.463 0.622 0.556 0.920 0.640 CB 1.822 51 residues pruned to eliminate duplicates Z: 6 11.338 2.018 0.129 0.848 1.000 1.000 CB 1.651 8 residues pruned to eliminate duplicates Z: 23 34.921 2.419 0.655 0.669 0.955 0.773 CB 1.666 23 residues pruned to eliminate duplicates Z: 64 52.836 2.496 0.804 0.506 0.873 0.635 CB 1.682 64 residues pruned to eliminate duplicates Z: 11 21.284 1.998 0.478 0.891 1.000 0.700 CA 1.638 11 residues pruned to eliminate duplicates Z: 52 56.940 2.574 0.758 0.545 0.941 0.647 CB 1.791 52 residues pruned to eliminate duplicates Z: 11 22.093 2.060 0.669 0.839 1.000 0.600 CB 1.518 11 residues pruned to eliminate duplicates Z: 9 18.403 2.152 0.280 0.906 1.000 1.000 CA 1.680 9 residues pruned to eliminate duplicates Z: 66 80.071 2.526 0.864 0.644 0.938 0.708 CB 1.965 56 residues pruned to eliminate duplicates Z: 26 20.338 2.104 0.521 0.468 0.920 0.520 CB 1.426 26 residues pruned to eliminate duplicates Z: 79 42.780 2.286 0.547 0.491 0.872 0.603 CB 1.587 73 residues pruned to eliminate duplicates Z: 9 20.105 2.063 0.553 0.878 1.000 0.875 CA 1.610 9 residues pruned to eliminate duplicates Z: 9 19.121 2.249 0.860 0.667 1.000 0.750 CB 1.385 9 residues pruned to eliminate duplicates Z: 17 38.020 2.673 0.733 0.564 0.938 0.750 CB 2.057 17 residues pruned to eliminate duplicates Z: 71 62.524 2.378 0.724 0.601 0.900 0.714 CB 1.840 71 residues pruned to eliminate duplicates Z: 51 22.023 2.253 0.400 0.325 0.840 0.520 CB 1.425 51 residues pruned to eliminate duplicates Z: 6 9.541 2.033 0.339 0.701 1.000 0.800 C 1.305 6 residues pruned to eliminate duplicates Z: 42 28.537 2.365 0.768 0.373 0.829 0.463 CB 1.472 22 residues pruned to eliminate duplicates Z: 8 7.215 1.974 0.931 0.534 0.714 0.571 CB 0.969 8 residues pruned to eliminate duplicates Z: 8 11.741 2.057 0.021 0.857 1.000 0.714 CA 1.557 8 residues pruned to eliminate duplicates Z: 14 48.158 2.567 0.957 0.928 0.923 0.846 CB 2.018 14 residues pruned to eliminate duplicates Z: 10 21.399 2.218 0.385 0.914 1.000 0.778 CA 1.642 10 residues pruned to eliminate duplicates Z: 32 45.904 2.503 0.734 0.642 0.968 0.677 CB 1.719 32 residues pruned to eliminate duplicates Z: 8 10.255 2.027 0.116 0.719 0.857 0.571 C 1.641 8 residues pruned to eliminate duplicates Z: 76 75.388 2.502 0.708 0.619 0.933 0.747 CB 1.950 76 residues pruned to eliminate duplicates Z: 33 49.937 2.321 0.864 0.680 0.969 0.750 CB 1.784 33 residues pruned to eliminate duplicates Z: 23 48.617 2.448 0.953 0.743 0.909 0.773 CB 1.919 23 residues pruned to eliminate duplicates Z: 13 41.906 2.402 0.858 0.854 1.000 0.750 CA 2.003 13 residues pruned to eliminate duplicates Z: 14 17.176 2.126 0.755 0.418 0.846 0.385 CA 1.644 14 residues pruned to eliminate duplicates Z: 43 40.960 2.333 0.703 0.558 0.905 0.619 CB 1.662 43 residues pruned to eliminate duplicates Z: 7 6.925 1.983 0.250 0.566 0.833 0.667 CA 1.284 7 residues pruned to eliminate duplicates Z: 15 22.248 2.328 0.764 0.483 0.857 0.429 CA 1.719 15 residues pruned to eliminate duplicates Z: 15 41.965 2.373 1.081 0.929 0.929 0.857 CB 1.712 15 residues pruned to eliminate duplicates Z: 26 52.117 2.409 0.606 0.897 1.000 0.760 CB 1.928 26 residues pruned to eliminate duplicates Z: 69 55.437 2.456 0.803 0.498 0.882 0.588 CB 1.724 69 residues pruned to eliminate duplicates Z: 79 78.255 2.420 0.847 0.590 0.962 0.731 CB 1.891 79 residues pruned to eliminate duplicates Z: 33 19.400 2.293 0.482 0.399 0.781 0.469 CB 1.438 132 residues pruned to eliminate duplicates Z: 40 34.749 2.285 0.575 0.551 0.923 0.718 CB 1.593 Z: 81 42.604 2.295 0.632 0.486 0.850 0.663 CB 1.517 40 residues pruned to eliminate duplicates Z: 76 73.067 2.429 0.831 0.600 0.920 0.667 CB 1.875 76 residues pruned to eliminate duplicates Z: 9 3.498 1.669 0.391 0.389 0.750 0.750 CB 0.799 9 residues pruned to eliminate duplicates Z: 17 31.668 2.419 0.799 0.560 0.875 0.812 CB 1.960 17 residues pruned to eliminate duplicates Z: 72 31.741 2.205 0.500 0.445 0.789 0.577 CB 1.527 72 residues pruned to eliminate duplicates Z: 55 38.225 2.253 0.502 0.535 0.963 0.648 CB 1.542 55 residues pruned to eliminate duplicates Z: 8 20.737 2.300 0.463 0.868 1.000 1.000 CB 1.703 8 residues pruned to eliminate duplicates Z: 9 10.266 1.930 1.116 0.414 0.875 0.375 CB 1.111 9 residues pruned to eliminate duplicates Z: 19 16.163 2.001 0.677 0.498 0.778 0.611 CB 1.462 19 residues pruned to eliminate duplicates Z: 12 34.206 2.445 0.907 0.649 1.000 0.727 CB 1.926 12 residues pruned to eliminate duplicates Z: 16 22.037 2.356 0.669 0.572 0.933 0.600 CB 1.447 16 residues pruned to eliminate duplicates Z: 75 77.516 2.486 0.809 0.614 0.946 0.703 CB 1.900 75 residues pruned to eliminate duplicates Z: 26 60.558 2.435 1.049 0.879 0.920 0.640 CB 1.913 26 residues pruned to eliminate duplicates Z: 28 19.992 2.035 0.436 0.418 0.963 0.630 CB 1.489 28 residues pruned to eliminate duplicates Z: 64 83.345 2.529 0.878 0.677 0.952 0.762 CB 1.973 65 residues pruned to eliminate duplicates Z: 26 19.192 2.099 0.464 0.446 0.920 0.480 CB 1.435 24 residues pruned to eliminate duplicates Z: 8 15.921 2.287 0.452 0.778 1.000 1.000 CB 1.417 8 residues pruned to eliminate duplicates Z: 8 9.168 1.685 0.304 0.741 1.000 0.857 CA 1.271 7 residues pruned to eliminate duplicates Z: 11 29.074 2.504 0.558 0.708 1.000 0.800 CB 1.952 11 residues pruned to eliminate duplicates Z: 26 43.642 2.469 1.041 0.540 0.920 0.680 CB 1.810 26 residues pruned to eliminate duplicates Z: 8 20.426 2.180 0.427 0.890 1.000 1.000 C 1.785 8 residues pruned to eliminate duplicates Z: 8 12.437 1.760 0.490 0.729 1.000 0.571 CA 1.458 8 residues pruned to eliminate duplicates Z: 7 5.065 1.724 0.301 0.332 0.833 0.500 C 1.330 7 residues pruned to eliminate duplicates Z: 31 47.709 2.461 0.961 0.639 0.867 0.700 CB 1.829 31 residues pruned to eliminate duplicates Z: 25 58.737 2.518 0.671 0.882 0.958 0.833 CA 2.152 25 residues pruned to eliminate duplicates Z: 77 81.331 2.481 0.813 0.628 0.961 0.711 CB 1.915 77 residues pruned to eliminate duplicates Z: 37 47.681 2.408 0.927 0.607 0.917 0.639 CB 1.687 37 residues pruned to eliminate duplicates Z: 9 7.777 2.014 0.692 0.364 0.750 0.500 C 1.244 9 residues pruned to eliminate duplicates Z: 10 16.814 2.318 0.665 0.422 1.000 0.778 CB 1.575 10 residues pruned to eliminate duplicates Z: 9 18.624 2.164 0.530 0.884 0.875 0.875 CA 1.642 9 residues pruned to eliminate duplicates Z: 16 50.152 2.396 1.084 0.933 1.000 0.800 CB 1.810 16 residues pruned to eliminate duplicates Z: 33 48.750 2.413 1.003 0.583 0.906 0.625 CB 1.816 33 residues pruned to eliminate duplicates Z: 31 44.315 2.388 0.946 0.645 0.867 0.667 CB 1.755 32 residues pruned to eliminate duplicates Z: 25 49.128 2.504 0.451 0.906 1.000 0.958 CA 1.963 25 residues pruned to eliminate duplicates Z: 27 60.156 2.429 0.884 0.852 1.000 0.731 CA 1.906 27 residues pruned to eliminate duplicates Z: 8 7.479 1.872 -0.088 0.838 0.857 0.857 CB 1.444 8 residues pruned to eliminate duplicates Z: 9 27.838 2.277 0.709 0.912 1.000 1.000 CB 1.792 9 residues pruned to eliminate duplicates Z: 35 47.540 2.471 0.624 0.651 0.941 0.647 CB 1.875 35 residues pruned to eliminate duplicates Z: 19 36.309 2.314 0.660 0.820 0.944 0.667 CB 1.786 19 residues pruned to eliminate duplicates Z: 8 12.797 2.014 0.432 0.650 1.000 0.714 CA 1.458 8 residues pruned to eliminate duplicates Z: 9 14.090 1.907 0.247 0.895 1.000 0.750 CB 1.503 9 residues pruned to eliminate duplicates Z: 16 32.377 2.365 0.393 0.903 1.000 0.733 CB 1.809 16 residues pruned to eliminate duplicates Z: 22 17.405 2.232 0.551 0.421 0.762 0.524 CB 1.565 22 residues pruned to eliminate duplicates Z: 16 35.972 2.305 0.795 0.829 0.933 0.600 CB 1.810 14 residues pruned to eliminate duplicates Z: 9 9.955 1.829 0.720 0.601 0.750 0.625 CA 1.354 9 residues pruned to eliminate duplicates Z: 6 8.381 1.963 0.030 0.830 1.000 1.000 CA 1.394 Z: 19 42.960 2.242 1.041 0.834 0.944 0.667 CB 1.756 19 residues pruned to eliminate duplicates Z: 9 5.321 1.523 0.427 0.430 0.750 0.750 N 1.241 Z: 17 19.305 2.055 0.983 0.474 0.938 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 6 10.708 2.040 0.524 0.731 0.800 0.800 CB 1.564 8 residues pruned to eliminate duplicates Z: 11 6.446 1.743 0.765 0.323 0.800 0.500 CB 1.007 11 residues pruned to eliminate duplicates Z: 15 37.264 2.189 1.203 0.733 1.000 0.857 CA 1.675 21 residues pruned to eliminate duplicates Z: 78 66.795 2.378 0.814 0.559 0.909 0.623 CB 1.833 78 residues pruned to eliminate duplicates Z: 7 10.517 2.014 0.419 0.590 1.000 0.667 CA 1.379 7 residues pruned to eliminate duplicates Z: 23 39.377 2.415 0.708 0.715 0.955 0.773 CB 1.755 23 residues pruned to eliminate duplicates Z: 17 42.450 2.541 0.699 0.868 0.938 0.875 CB 1.917 17 residues pruned to eliminate duplicates Z: 14 35.926 2.349 1.074 0.583 1.000 0.615 CA 1.888 14 residues pruned to eliminate duplicates Z: 58 78.568 2.484 0.857 0.701 0.965 0.702 CA 1.947 58 residues pruned to eliminate duplicates Z: 9 28.845 2.296 0.605 0.928 1.000 1.000 CA 1.938 9 residues pruned to eliminate duplicates Z: 7 5.875 1.398 0.518 0.821 0.833 0.667 C 1.027 7 residues pruned to eliminate duplicates Z: 46 56.739 2.551 0.799 0.600 0.911 0.600 CB 1.840 46 residues pruned to eliminate duplicates Z: 9 19.180 2.046 0.407 0.921 1.000 1.000 CA 1.658 9 residues pruned to eliminate duplicates Z: 18 15.190 2.166 0.553 0.423 0.882 0.529 CB 1.346 18 residues pruned to eliminate duplicates Z: 11 53.045 2.549 1.191 0.913 1.000 0.800 CB 2.126 14 residues pruned to eliminate duplicates Z: 20 24.338 2.193 0.781 0.393 0.947 0.526 CA 1.690 20 residues pruned to eliminate duplicates Z: 8 6.193 1.747 0.339 0.400 0.857 0.857 CB 1.298 6 residues pruned to eliminate duplicates Z: 61 38.969 2.276 0.568 0.529 0.917 0.567 CB 1.494 61 residues pruned to eliminate duplicates Z: 43 37.416 2.409 0.483 0.530 0.905 0.667 CB 1.734 43 residues pruned to eliminate duplicates Z: 42 56.156 2.449 0.889 0.609 0.927 0.585 CB 1.844 42 residues pruned to eliminate duplicates Z: 9 6.342 1.492 0.447 0.523 0.875 0.625 N 1.160 Z: 69 87.941 2.513 0.952 0.650 0.956 0.721 CB 1.977 69 residues pruned to eliminate duplicates Z: 11 17.452 2.039 0.303 0.859 1.000 0.800 CA 1.528 11 residues pruned to eliminate duplicates Z: 79 71.486 2.413 0.783 0.583 0.936 0.603 CB 1.857 79 residues pruned to eliminate duplicates Z: 7 8.575 1.990 0.122 0.835 0.833 0.833 CB 1.409 7 residues pruned to eliminate duplicates Z: 17 24.489 2.007 0.802 0.922 0.938 0.875 CB 1.270 17 residues pruned to eliminate duplicates Z: 54 50.924 2.454 0.830 0.538 0.887 0.623 CB 1.692 54 residues pruned to eliminate duplicates Z: 8 7.764 1.719 0.349 0.660 0.857 0.429 CA 1.273 8 residues pruned to eliminate duplicates Z: 21 11.860 2.091 0.485 0.385 0.650 0.450 CB 1.484 8 residues pruned to eliminate duplicates Z: 13 11.317 1.975 0.444 0.493 0.917 0.583 CB 1.259 13 residues pruned to eliminate duplicates Z: 33 45.216 2.357 0.874 0.629 0.906 0.719 CA 1.768 33 residues pruned to eliminate duplicates Z: 26 62.597 2.502 0.749 0.864 1.000 0.680 CB 2.097 26 residues pruned to eliminate duplicates Z: 9 12.062 1.870 0.123 0.906 1.000 0.750 CA 1.445 9 residues pruned to eliminate duplicates Z: 30 23.517 2.373 0.749 0.370 0.793 0.517 CB 1.525 126 residues pruned to eliminate duplicates Z: 34 35.143 2.213 0.785 0.501 0.909 0.515 CB 1.702 34 residues pruned to eliminate duplicates Z: 33 47.334 2.387 0.817 0.642 0.938 0.750 CB 1.803 33 residues pruned to eliminate duplicates Z: 7 4.034 1.259 0.398 0.530 1.000 0.833 CA 0.909 Z: 26 52.411 2.522 0.525 0.867 0.960 0.760 CB 2.078 26 residues pruned to eliminate duplicates Z: 29 13.531 2.136 0.485 0.309 0.714 0.393 CB 1.396 Z: 53 41.508 2.350 0.581 0.534 0.904 0.615 CB 1.658 53 residues pruned to eliminate duplicates Z: 38 43.804 2.391 0.777 0.572 0.919 0.568 CB 1.721 38 residues pruned to eliminate duplicates Z: 21 37.764 2.356 0.592 0.842 0.950 0.850 CB 1.765 21 residues pruned to eliminate duplicates Z: 34 41.013 2.426 0.709 0.609 0.909 0.576 CB 1.709 34 residues pruned to eliminate duplicates Z: 13 14.088 2.017 0.473 0.528 0.917 0.583 CB 1.452 12 residues pruned to eliminate duplicates Z: 12 18.765 2.319 0.668 0.446 0.909 0.545 CA 1.701 12 residues pruned to eliminate duplicates Z: 9 2.363 1.763 -0.368 0.323 0.875 0.500 CB 1.041 Z: 8 11.304 2.204 0.366 0.545 0.857 0.429 CB 1.584 8 residues pruned to eliminate duplicates Z: 6 5.857 2.101 -0.024 0.539 1.000 0.600 CB 1.230 Z: 10 19.192 2.479 0.669 0.496 1.000 0.556 CB 1.551 Z: 20 13.427 1.988 0.385 0.412 0.895 0.579 CB 1.372 Z: 33 46.197 2.347 0.924 0.610 0.938 0.656 CB 1.738 33 residues pruned to eliminate duplicates Z: 33 45.812 2.453 0.847 0.611 0.906 0.781 CB 1.776 33 residues pruned to eliminate duplicates Z: 7 5.327 1.580 0.710 0.587 0.667 0.500 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 3.362 1.654 0.594 0.730 1.000 0.800 CB 0.464 Z: 26 38.156 2.316 0.866 0.522 0.960 0.640 CA 1.800 26 residues pruned to eliminate duplicates Z: 35 64.472 2.588 0.844 0.692 0.971 0.794 CA 2.004 35 residues pruned to eliminate duplicates Z: 13 9.199 1.965 0.106 0.426 1.000 0.500 CB 1.320 4 residues pruned to eliminate duplicates Z: 9 18.211 2.343 0.751 0.478 1.000 0.625 CA 1.605 9 residues pruned to eliminate duplicates Z: 25 34.954 2.455 0.861 0.524 0.917 0.708 CB 1.663 25 residues pruned to eliminate duplicates Z: 28 43.031 2.482 0.764 0.576 0.963 0.667 CB 1.826 28 residues pruned to eliminate duplicates Z: 6 5.444 1.887 0.504 0.348 0.800 0.200 CB 1.265 6 residues pruned to eliminate duplicates 6 0.291 1.897 0.077 0.807 1.000 0.800 CB 0.049 ? Z: 11 8.094 2.193 0.461 0.269 0.600 0.200 CA 1.732 11 residues pruned to eliminate duplicates Z: 9 6.345 1.707 0.340 0.480 0.750 0.500 CB 1.334 12 residues pruned to eliminate duplicates Z: 33 65.381 2.629 0.897 0.702 0.969 0.719 CB 1.990 33 residues pruned to eliminate duplicates Z: 35 24.893 2.143 0.413 0.526 0.882 0.588 CB 1.556 15 residues pruned to eliminate duplicates Z: 21 43.178 2.606 0.868 0.532 0.950 0.700 CB 2.023 21 residues pruned to eliminate duplicates Z: 6 6.670 1.754 0.436 0.455 0.800 0.400 CA 1.550 6 residues pruned to eliminate duplicates Z: 25 51.623 2.494 1.033 0.603 0.958 0.750 CA 1.966 25 residues pruned to eliminate duplicates Z: 17 54.732 2.496 1.053 0.950 1.000 0.812 CB 1.842 17 residues pruned to eliminate duplicates Z: 53 46.432 2.277 0.738 0.624 0.904 0.769 CB 1.602 84 residues pruned to eliminate duplicates Z: 37 58.834 2.512 0.646 0.689 1.000 0.722 CB 1.995 37 residues pruned to eliminate duplicates Z: 8 5.053 1.750 0.032 0.522 0.857 0.714 N 1.207 Z: 22 31.636 2.185 0.778 0.688 0.905 0.762 CB 1.653 22 residues pruned to eliminate duplicates Z: 36 34.803 2.274 0.735 0.565 0.914 0.629 CB 1.531 36 residues pruned to eliminate duplicates Z: 17 39.068 2.367 0.786 0.809 0.938 0.750 CA 1.883 16 residues pruned to eliminate duplicates Z: 33 59.777 2.622 0.885 0.620 0.969 0.594 CB 1.970 33 residues pruned to eliminate duplicates Z: 24 46.171 2.514 0.835 0.644 0.957 0.696 CA 1.907 24 residues pruned to eliminate duplicates Z: 10 11.420 1.874 0.704 0.550 0.889 0.556 CB 1.278 10 residues pruned to eliminate duplicates Z: 10 17.894 1.958 0.572 0.883 1.000 0.778 CA 1.402 10 residues pruned to eliminate duplicates Z: 6 6.074 1.416 0.347 0.831 1.000 0.400 N 1.070 6 residues pruned to eliminate duplicates Z: 16 37.107 2.450 0.639 0.766 1.000 0.733 CB 1.885 16 residues pruned to eliminate duplicates Z: 74 85.385 2.520 0.863 0.638 0.945 0.726 CB 1.980 74 residues pruned to eliminate duplicates Z: 76 81.996 2.488 0.799 0.635 0.947 0.733 CB 1.969 72 residues pruned to eliminate duplicates Z: 60 81.769 2.524 0.823 0.696 0.966 0.729 CB 2.002 60 residues pruned to eliminate duplicates Z: 6 3.556 1.559 0.127 0.428 0.800 0.200 CB 1.218 Z: 10 23.091 2.212 0.547 0.910 1.000 1.000 CA 1.594 10 residues pruned to eliminate duplicates Z: 16 45.213 2.449 0.997 0.953 1.000 0.733 CB 1.642 16 residues pruned to eliminate duplicates Z: 26 19.001 2.193 0.603 0.391 0.800 0.520 CB 1.517 26 residues pruned to eliminate duplicates Z: 33 66.859 2.574 0.924 0.696 0.969 0.750 CA 2.059 33 residues pruned to eliminate duplicates Z: 19 32.788 2.336 0.539 0.754 0.889 0.778 CB 1.929 19 residues pruned to eliminate duplicates Z: 14 14.113 1.872 0.576 0.512 1.000 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 10 4.587 1.694 -0.257 0.625 0.889 0.667 N 1.215 6 residues pruned to eliminate duplicates Z: 29 44.349 2.446 1.045 0.521 0.893 0.607 CB 1.839 29 residues pruned to eliminate duplicates Z: 6 5.185 1.939 -0.247 0.712 0.800 0.600 CB 1.638 Z: 75 55.323 2.461 0.786 0.481 0.905 0.622 CB 1.647 107 residues pruned to eliminate duplicates Z: 24 42.819 2.504 0.706 0.744 0.957 0.826 CB 1.757 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.498 1.920 0.337 0.693 0.857 0.286 CA 1.223 8 residues pruned to eliminate duplicates Z: 6 9.038 2.022 0.492 0.457 1.000 0.800 CA 1.401 6 residues pruned to eliminate duplicates Z: 6 2.617 1.550 -0.097 0.438 0.800 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 7 10.332 2.109 0.625 0.643 0.833 0.500 CA 1.292 8 residues pruned to eliminate duplicates Z: 7 5.615 1.721 0.616 0.381 0.833 0.500 CA 1.123 Z: 6 6.499 1.632 0.923 0.477 1.000 0.800 CA 0.948 6 residues pruned to eliminate duplicates Z: 56 74.368 2.525 0.802 0.674 0.945 0.709 CA 1.986 56 residues pruned to eliminate duplicates Z: 19 26.872 2.370 0.833 0.408 0.889 0.722 CB 1.807 19 residues pruned to eliminate duplicates Z: 6 5.429 1.746 0.794 0.222 0.800 0.400 CA 1.342 Z: 29 47.918 2.462 0.532 0.767 0.964 0.714 CA 1.964 29 residues pruned to eliminate duplicates Z: 76 73.600 2.416 0.868 0.599 0.920 0.640 CB 1.863 76 residues pruned to eliminate duplicates Z: 27 64.598 2.476 0.921 0.852 1.000 0.731 CA 1.970 27 residues pruned to eliminate duplicates Z: 69 73.899 2.492 0.769 0.604 0.941 0.632 CB 1.956 69 residues pruned to eliminate duplicates Z: 80 71.931 2.420 0.732 0.594 0.949 0.633 CB 1.859 78 residues pruned to eliminate duplicates Z: 26 50.721 2.530 0.563 0.849 0.960 0.840 CA 1.981 26 residues pruned to eliminate duplicates Z: 63 83.244 2.526 0.881 0.658 0.968 0.710 CB 1.986 63 residues pruned to eliminate duplicates Z: 81 71.889 2.426 0.800 0.567 0.925 0.663 CB 1.865 81 residues pruned to eliminate duplicates Z: 79 68.537 2.381 0.811 0.564 0.923 0.615 CB 1.833 79 residues pruned to eliminate duplicates Z: 59 79.508 2.501 0.889 0.671 0.966 0.724 CB 1.954 59 residues pruned to eliminate duplicates Z: 80 74.059 2.423 0.818 0.590 0.911 0.633 CB 1.904 80 residues pruned to eliminate duplicates Z: 77 84.427 2.502 0.903 0.624 0.934 0.737 CB 1.938 77 residues pruned to eliminate duplicates Z: 57 81.924 2.558 0.855 0.689 0.982 0.786 CB 1.976 57 residues pruned to eliminate duplicates Z: 59 79.423 2.528 0.858 0.686 0.948 0.690 CA 1.974 59 residues pruned to eliminate duplicates Z: 59 80.053 2.533 0.870 0.688 0.931 0.759 CB 2.006 59 residues pruned to eliminate duplicates Z: 79 69.582 2.423 0.695 0.596 0.936 0.667 CB 1.871 79 residues pruned to eliminate duplicates Z: 125 97.846 2.510 0.801 0.589 0.944 0.661 CB 1.892 125 residues pruned to eliminate duplicates Z: 85 72.923 2.419 0.706 0.596 0.940 0.667 CB 1.870 85 residues pruned to eliminate duplicates Z: 77 83.059 2.513 0.830 0.618 0.934 0.711 CB 1.984 77 residues pruned to eliminate duplicates Z: 57 74.257 2.515 0.752 0.643 0.964 0.714 CA 2.042 57 residues pruned to eliminate duplicates Z: 61 76.778 2.506 0.816 0.663 0.933 0.733 CB 2.006 61 residues pruned to eliminate duplicates Z: 76 80.671 2.490 0.801 0.617 0.947 0.693 CB 1.966 76 residues pruned to eliminate duplicates Z: 64 80.672 2.553 0.746 0.667 0.968 0.778 CB 2.018 64 residues pruned to eliminate duplicates Z: 64 86.401 2.554 0.780 0.693 0.984 0.762 CB 2.039 64 residues pruned to eliminate duplicates Z: 79 68.994 2.435 0.745 0.587 0.910 0.718 CB 1.858 79 residues pruned to eliminate duplicates Z: 79 73.147 2.434 0.774 0.603 0.923 0.641 CB 1.883 79 residues pruned to eliminate duplicates Z: 116 89.687 2.476 0.804 0.590 0.913 0.704 CB 1.881 116 residues pruned to eliminate duplicates Z: 59 87.454 2.531 0.976 0.689 0.966 0.724 CB 2.000 59 residues pruned to eliminate duplicates Z: 64 88.520 2.547 0.912 0.681 0.952 0.762 CB 2.036 64 residues pruned to eliminate duplicates Z: 52 75.640 2.526 0.852 0.702 0.941 0.824 CB 2.000 52 residues pruned to eliminate duplicates Z: 85 78.796 2.441 0.791 0.592 0.952 0.679 CB 1.890 85 residues pruned to eliminate duplicates Z: 63 91.484 2.552 0.941 0.681 0.968 0.774 CB 2.053 63 residues pruned to eliminate duplicates Z: 85 74.694 2.402 0.826 0.590 0.929 0.643 CB 1.837 85 residues pruned to eliminate duplicates Z: 56 92.354 2.584 0.959 0.709 0.982 0.800 CB 2.072 56 residues pruned to eliminate duplicates Z: 78 83.637 2.487 0.897 0.623 0.922 0.662 CB 1.952 78 residues pruned to eliminate duplicates Z: 64 84.234 2.511 0.885 0.662 0.984 0.778 CB 1.962 64 residues pruned to eliminate duplicates Z: 67 64.624 2.428 0.743 0.617 0.894 0.758 CB 1.883 67 residues pruned to eliminate duplicates Z: 70 80.345 2.503 0.849 0.625 0.942 0.710 CB 1.972 70 residues pruned to eliminate duplicates Z: 65 84.600 2.529 0.915 0.666 0.969 0.781 CB 1.933 65 residues pruned to eliminate duplicates Z: 79 66.922 2.407 0.694 0.588 0.897 0.679 CB 1.903 79 residues pruned to eliminate duplicates Z: 65 90.116 2.519 0.951 0.682 0.969 0.703 CB 2.002 65 residues pruned to eliminate duplicates Z: 52 38.475 2.209 0.581 0.482 0.922 0.588 CB 1.705 52 residues pruned to eliminate duplicates Z: 76 71.074 2.436 0.753 0.596 0.920 0.667 CB 1.906 76 residues pruned to eliminate duplicates Z: 86 78.385 2.415 0.813 0.603 0.929 0.706 CB 1.894 86 residues pruned to eliminate duplicates Z: 72 71.731 2.466 0.875 0.599 0.887 0.676 CB 1.887 72 residues pruned to eliminate duplicates Z: 85 67.291 2.347 0.726 0.556 0.940 0.655 CB 1.824 85 residues pruned to eliminate duplicates Z: 64 83.511 2.513 0.858 0.677 0.968 0.746 CB 1.977 64 residues pruned to eliminate duplicates Z: 57 75.927 2.552 0.740 0.690 0.964 0.750 CB 1.991 57 residues pruned to eliminate duplicates Z: 82 55.027 2.417 0.686 0.506 0.864 0.642 CB 1.726 82 residues pruned to eliminate duplicates Z: 70 83.754 2.510 0.926 0.628 0.957 0.652 CB 1.934 70 residues pruned to eliminate duplicates Z: 86 73.194 2.414 0.848 0.564 0.906 0.671 CB 1.846 86 residues pruned to eliminate duplicates Z: 113 100.106 2.506 0.876 0.603 0.946 0.670 CB 1.927 113 residues pruned to eliminate duplicates Z: 87 82.584 2.452 0.873 0.597 0.930 0.686 CB 1.900 87 residues pruned to eliminate duplicates Z: 21 19.389 2.137 0.745 0.393 0.800 0.450 CB 1.628 21 residues pruned to eliminate duplicates Z: 114 97.127 2.506 0.867 0.614 0.938 0.646 CB 1.869 114 residues pruned to eliminate duplicates Z: 77 81.585 2.462 0.931 0.614 0.921 0.724 CB 1.918 77 residues pruned to eliminate duplicates Z: 51 51.509 2.452 0.777 0.532 0.900 0.660 CB 1.800 51 residues pruned to eliminate duplicates Z: 85 74.278 2.405 0.789 0.591 0.917 0.667 CB 1.884 85 residues pruned to eliminate duplicates Z: 23 19.167 2.066 0.865 0.332 0.864 0.455 CB 1.477 23 residues pruned to eliminate duplicates Z: 7 10.738 2.065 0.704 0.418 0.833 0.500 CA 1.628 7 residues pruned to eliminate duplicates Z: 40 52.289 2.564 0.703 0.595 0.949 0.718 CB 1.846 40 residues pruned to eliminate duplicates Z: 33 65.446 2.687 0.892 0.695 0.938 0.750 CB 2.031 33 residues pruned to eliminate duplicates Z: 36 52.252 2.589 0.779 0.601 0.914 0.714 CB 1.905 36 residues pruned to eliminate duplicates Z: 76 54.242 2.507 0.677 0.475 0.893 0.613 CB 1.710 76 residues pruned to eliminate duplicates Z: 37 52.210 2.519 0.779 0.668 0.917 0.694 CB 1.814 37 residues pruned to eliminate duplicates Z: 75 51.231 2.512 0.647 0.482 0.865 0.608 CB 1.696 75 residues pruned to eliminate duplicates Z: 42 39.077 2.386 0.640 0.564 0.878 0.683 CB 1.669 42 residues pruned to eliminate duplicates Z: 120 97.919 2.514 0.815 0.588 0.950 0.681 CB 1.903 120 residues pruned to eliminate duplicates Z: 38 55.396 2.605 0.767 0.621 0.919 0.676 CB 1.921 38 residues pruned to eliminate duplicates Z: 33 60.278 2.652 0.800 0.682 0.938 0.688 CB 2.014 33 residues pruned to eliminate duplicates Z: 40 51.253 2.496 0.777 0.620 0.923 0.692 CB 1.790 40 residues pruned to eliminate duplicates Z: 108 100.053 2.498 0.919 0.639 0.935 0.692 CB 1.895 108 residues pruned to eliminate duplicates Z: 35 55.598 2.602 0.772 0.619 0.941 0.735 CB 1.962 35 residues pruned to eliminate duplicates Z: 41 49.491 2.520 0.748 0.581 0.900 0.575 CB 1.826 41 residues pruned to eliminate duplicates Z: 35 66.285 2.579 1.023 0.684 0.971 0.706 CB 1.896 35 residues pruned to eliminate duplicates Z: 33 64.010 2.662 1.010 0.660 0.938 0.625 CB 1.944 33 residues pruned to eliminate duplicates Z: 36 58.729 2.552 0.959 0.635 0.914 0.600 CB 1.914 36 residues pruned to eliminate duplicates Z: 37 48.996 2.500 0.890 0.625 0.861 0.556 CB 1.784 37 residues pruned to eliminate duplicates Z: 40 55.829 2.561 0.877 0.600 0.897 0.564 CB 1.883 40 residues pruned to eliminate duplicates Z: 102 91.285 2.529 0.790 0.626 0.911 0.604 CB 1.956 102 residues pruned to eliminate duplicates Z: 34 61.614 2.593 0.918 0.658 0.939 0.515 CB 1.983 34 residues pruned to eliminate duplicates Z: 35 54.843 2.586 0.840 0.636 0.912 0.618 CB 1.909 35 residues pruned to eliminate duplicates Z: 99 53.077 2.414 0.660 0.457 0.857 0.500 CB 1.631 99 residues pruned to eliminate duplicates Z: 43 55.691 2.513 0.885 0.592 0.905 0.524 CB 1.835 43 residues pruned to eliminate duplicates Z: 41 54.243 2.504 0.835 0.588 0.950 0.550 CB 1.805 41 residues pruned to eliminate duplicates Z: 42 28.157 2.389 0.692 0.407 0.805 0.561 CB 1.491 52 residues pruned to eliminate duplicates Z: 44 24.540 2.349 0.575 0.374 0.791 0.488 CB 1.464 44 residues pruned to eliminate duplicates Z: 23 20.527 2.314 0.661 0.358 0.818 0.591 CB 1.622 23 residues pruned to eliminate duplicates Z: 59 46.401 2.500 0.694 0.512 0.862 0.586 CB 1.649 59 residues pruned to eliminate duplicates Z: 48 52.823 2.580 0.822 0.534 0.872 0.617 CB 1.818 48 residues pruned to eliminate duplicates Z: 53 54.237 2.556 0.744 0.557 0.904 0.654 CB 1.766 53 residues pruned to eliminate duplicates Z: 74 40.439 2.338 0.661 0.425 0.849 0.521 CB 1.551 74 residues pruned to eliminate duplicates Z: 75 44.160 2.348 0.668 0.418 0.878 0.486 CB 1.625 75 residues pruned to eliminate duplicates Z: 32 19.141 2.273 0.582 0.342 0.806 0.484 CB 1.408 31 residues pruned to eliminate duplicates Z: 8 5.023 1.604 0.189 0.422 0.857 0.429 CB 1.259 Z: 6 4.662 1.981 0.493 0.360 0.600 0.600 CA 1.366 Z: 6 6.020 2.126 0.449 0.485 0.800 0.600 CB 1.109 4 residues pruned to eliminate duplicates Z: 7 6.636 1.956 0.809 0.353 0.667 0.500 CA 1.347 Z: 6 7.758 1.956 0.506 0.643 0.800 0.600 CB 1.288 5 residues pruned to eliminate duplicates Z: 7 6.668 1.548 0.304 0.884 1.000 0.500 C 0.975 7 residues pruned to eliminate duplicates Z: 17 15.454 2.203 0.436 0.419 0.875 0.812 CB 1.519 5 residues pruned to eliminate duplicates Z: 7 8.877 1.857 0.546 0.526 1.000 0.500 C 1.230 7 residues pruned to eliminate duplicates Z: 23 13.059 2.130 0.378 0.390 0.773 0.500 CB 1.380 18 residues pruned to eliminate duplicates Z: 12 14.386 2.008 0.480 0.532 0.909 0.727 CA 1.556 12 residues pruned to eliminate duplicates Z: 23 19.229 2.212 0.784 0.400 0.818 0.500 CB 1.411 23 residues pruned to eliminate duplicates Z: 9 12.370 1.786 0.481 0.854 1.000 0.500 CA 1.221 9 residues pruned to eliminate duplicates Z: 40 25.986 2.198 0.805 0.382 0.821 0.436 CB 1.450 65 residues pruned to eliminate duplicates Z: 18 18.560 2.198 0.602 0.422 0.882 0.529 CB 1.571 Z: 8 14.831 2.002 0.398 0.793 1.000 0.571 CA 1.550 8 residues pruned to eliminate duplicates Z: 48 29.140 2.286 0.817 0.374 0.851 0.553 CB 1.376 66 residues pruned to eliminate duplicates Z: 78 44.981 2.288 0.644 0.500 0.883 0.506 CB 1.544 54 residues pruned to eliminate duplicates Z: 7 4.207 1.571 0.600 0.359 0.667 0.333 CA 1.193 7 residues pruned to eliminate duplicates Z: 24 21.939 2.350 0.508 0.415 0.870 0.565 CB 1.623 24 residues pruned to eliminate duplicates Z: 42 36.585 2.318 0.645 0.524 0.878 0.585 CB 1.666 42 residues pruned to eliminate duplicates Z: 19 26.101 2.415 0.698 0.427 0.944 0.611 CB 1.713 19 residues pruned to eliminate duplicates Z: 37 25.353 2.283 0.633 0.394 0.778 0.583 CB 1.631 36 residues pruned to eliminate duplicates Z: 6 11.171 2.189 0.736 0.572 0.800 0.200 CA 1.534 6 residues pruned to eliminate duplicates Z: 63 41.018 2.274 0.612 0.510 0.887 0.597 CB 1.586 63 residues pruned to eliminate duplicates Z: 83 40.793 2.365 0.545 0.397 0.866 0.549 CB 1.587 167 residues pruned to eliminate duplicates Z: 83 39.621 2.255 0.622 0.453 0.829 0.549 CB 1.514 6 residues pruned to eliminate duplicates Z: 6 3.588 1.523 1.059 0.230 0.600 0.000 C 1.168 6 residues pruned to eliminate duplicates Z: 58 37.002 2.359 0.786 0.392 0.842 0.561 CB 1.549 50 residues pruned to eliminate duplicates Z: 7 5.698 1.778 0.942 0.398 0.833 0.500 CA 0.901 7 residues pruned to eliminate duplicates Z: 64 34.466 2.257 0.638 0.443 0.825 0.651 CB 1.510 64 residues pruned to eliminate duplicates Z: 29 48.246 2.434 0.911 0.668 0.929 0.750 CB 1.808 29 residues pruned to eliminate duplicates Z: 52 37.354 2.263 0.583 0.543 0.902 0.647 CB 1.551 52 residues pruned to eliminate duplicates Z: 55 37.925 2.239 0.532 0.524 0.963 0.630 CB 1.526 55 residues pruned to eliminate duplicates Z: 59 41.821 2.344 0.724 0.493 0.862 0.621 CB 1.587 59 residues pruned to eliminate duplicates Z: 33 44.999 2.386 0.907 0.643 0.969 0.750 CB 1.580 33 residues pruned to eliminate duplicates Z: 73 39.213 2.162 0.614 0.480 0.917 0.583 CB 1.474 74 residues pruned to eliminate duplicates Z: 10 11.331 2.006 0.329 0.694 0.889 0.778 CA 1.334 10 residues pruned to eliminate duplicates Z: 51 32.187 2.253 0.478 0.471 0.920 0.620 CB 1.531 51 residues pruned to eliminate duplicates Z: 42 35.678 2.261 0.570 0.589 0.902 0.683 CB 1.597 42 residues pruned to eliminate duplicates Z: 44 38.109 2.244 0.716 0.547 0.907 0.581 CB 1.589 44 residues pruned to eliminate duplicates Z: 9 22.123 2.201 0.525 0.905 1.000 0.875 CA 1.658 9 residues pruned to eliminate duplicates Z: 24 29.882 2.358 0.480 0.608 0.957 0.783 CB 1.685 24 residues pruned to eliminate duplicates Z: 55 42.607 2.286 0.682 0.568 0.907 0.685 CB 1.556 54 residues pruned to eliminate duplicates Z: 19 35.055 2.245 0.601 0.798 1.000 0.833 CB 1.771 19 residues pruned to eliminate duplicates Z: 57 36.442 2.253 0.607 0.478 0.893 0.554 CB 1.540 57 residues pruned to eliminate duplicates Z: 54 41.252 2.278 0.611 0.542 0.943 0.660 CB 1.570 54 residues pruned to eliminate duplicates Z: 48 31.512 2.128 0.579 0.512 0.894 0.660 CB 1.512 48 residues pruned to eliminate duplicates Z: 19 27.640 2.299 0.571 0.647 0.889 0.667 CB 1.769 19 residues pruned to eliminate duplicates Z: 35 38.490 2.386 0.702 0.563 0.941 0.676 CB 1.624 35 residues pruned to eliminate duplicates Z: 54 42.347 2.334 0.623 0.566 0.925 0.623 CB 1.558 56 residues pruned to eliminate duplicates Z: 9 20.468 2.331 0.279 0.815 1.000 0.625 CA 1.846 9 residues pruned to eliminate duplicates Z: 53 40.011 2.274 0.636 0.549 0.923 0.654 CB 1.540 53 residues pruned to eliminate duplicates Z: 54 40.447 2.308 0.613 0.557 0.887 0.623 CB 1.593 54 residues pruned to eliminate duplicates Z: 25 22.924 2.180 0.668 0.471 0.917 0.667 CB 1.445 25 residues pruned to eliminate duplicates Z: 73 42.514 2.282 0.654 0.494 0.847 0.597 CB 1.577 73 residues pruned to eliminate duplicates Z: 7 8.291 1.722 0.629 0.409 1.000 0.333 CB 1.328 7 residues pruned to eliminate duplicates Z: 83 42.694 2.288 0.592 0.471 0.878 0.622 CB 1.518 83 residues pruned to eliminate duplicates Z: 45 30.851 2.247 0.423 0.532 0.932 0.614 CB 1.513 45 residues pruned to eliminate duplicates Z: 45 33.069 2.209 0.406 0.559 0.955 0.523 CB 1.588 45 residues pruned to eliminate duplicates Z: 53 40.662 2.295 0.562 0.555 0.923 0.673 CB 1.616 53 residues pruned to eliminate duplicates Z: 104 48.791 2.327 0.657 0.438 0.874 0.553 CB 1.521 104 residues pruned to eliminate duplicates Z: 27 17.607 2.034 0.381 0.443 0.923 0.615 CB 1.413 26 residues pruned to eliminate duplicates Z: 7 9.880 1.952 0.356 0.691 1.000 0.667 CA 1.279 7 residues pruned to eliminate duplicates Z: 46 36.568 2.268 0.421 0.571 0.956 0.578 CB 1.652 48 residues pruned to eliminate duplicates Z: 8 7.747 2.091 0.072 0.565 1.000 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 25 17.831 2.113 0.458 0.477 0.833 0.667 CB 1.451 25 residues pruned to eliminate duplicates Z: 26 18.505 2.125 0.347 0.464 0.960 0.560 CB 1.397 26 residues pruned to eliminate duplicates Z: 44 35.536 2.272 0.582 0.549 0.907 0.628 CB 1.585 43 residues pruned to eliminate duplicates Z: 9 8.869 2.067 -0.040 0.513 1.000 0.250 CB 1.561 9 residues pruned to eliminate duplicates Z: 44 37.906 2.266 0.625 0.560 0.930 0.698 CB 1.591 44 residues pruned to eliminate duplicates Z: 44 35.903 2.260 0.685 0.545 0.860 0.581 CB 1.599 44 residues pruned to eliminate duplicates Z: 79 40.938 2.288 0.583 0.466 0.859 0.590 CB 1.543 79 residues pruned to eliminate duplicates Z: 62 38.276 2.255 0.536 0.513 0.918 0.607 CB 1.521 62 residues pruned to eliminate duplicates Z: 45 34.078 2.239 0.581 0.533 0.909 0.682 CB 1.546 45 residues pruned to eliminate duplicates Z: 41 21.039 2.017 0.439 0.403 0.875 0.500 CB 1.451 40 residues pruned to eliminate duplicates Z: 6 6.985 1.795 0.477 0.431 1.000 0.400 CA 1.265 6 residues pruned to eliminate duplicates Z: 7 3.606 1.947 0.612 0.336 0.500 0.333 CB 1.122 7 residues pruned to eliminate duplicates Z: 7 4.871 1.859 0.246 0.394 0.833 0.500 CA 1.153 7 residues pruned to eliminate duplicates Z: 6 5.531 1.813 0.562 0.537 0.800 0.400 CA 1.054 6 residues pruned to eliminate duplicates Z: 39 44.362 2.369 0.732 0.589 0.921 0.553 CB 1.750 39 residues pruned to eliminate duplicates Z: 38 49.279 2.431 0.870 0.614 0.919 0.649 CB 1.741 38 residues pruned to eliminate duplicates Z: 90 53.369 2.254 0.700 0.541 0.899 0.652 CB 1.578 90 residues pruned to eliminate duplicates Z: 45 42.657 2.345 0.696 0.548 0.932 0.545 CB 1.656 45 residues pruned to eliminate duplicates Z: 9 6.095 2.199 -0.008 0.335 0.750 0.375 CA 1.576 9 residues pruned to eliminate duplicates Z: 35 36.655 2.423 0.712 0.573 0.882 0.647 CB 1.601 43 residues pruned to eliminate duplicates Z: 31 52.455 2.522 0.887 0.633 0.967 0.667 CB 1.837 31 residues pruned to eliminate duplicates Z: 32 50.721 2.530 0.802 0.621 0.968 0.677 CB 1.843 32 residues pruned to eliminate duplicates Z: 33 43.853 2.476 0.843 0.612 0.906 0.625 CB 1.687 33 residues pruned to eliminate duplicates Z: 36 46.579 2.426 0.821 0.639 0.943 0.657 CB 1.660 36 residues pruned to eliminate duplicates Z: 41 40.080 2.334 0.811 0.543 0.900 0.575 CB 1.598 41 residues pruned to eliminate duplicates Z: 38 47.256 2.433 0.882 0.604 0.919 0.703 CB 1.673 38 residues pruned to eliminate duplicates Z: 38 45.835 2.430 0.815 0.606 0.919 0.676 CB 1.681 38 residues pruned to eliminate duplicates Z: 33 46.036 2.474 0.819 0.627 0.906 0.625 CB 1.770 33 residues pruned to eliminate duplicates Z: 32 48.241 2.468 0.996 0.613 0.935 0.613 CB 1.690 32 residues pruned to eliminate duplicates Z: 15 19.039 2.289 0.790 0.398 1.000 0.429 CB 1.384 15 residues pruned to eliminate duplicates Z: 25 40.350 2.386 0.941 0.674 0.833 0.667 CB 1.818 25 residues pruned to eliminate duplicates Z: 23 42.638 2.490 0.759 0.654 1.000 0.682 CB 1.799 23 residues pruned to eliminate duplicates Z: 32 36.658 2.399 0.855 0.585 0.871 0.677 CB 1.566 32 residues pruned to eliminate duplicates Z: 34 38.431 2.423 0.773 0.575 0.909 0.606 CB 1.593 34 residues pruned to eliminate duplicates Z: 25 32.794 2.326 0.763 0.598 0.875 0.542 CB 1.699 25 residues pruned to eliminate duplicates Z: 21 40.994 2.576 0.603 0.741 0.950 0.700 CB 1.883 21 residues pruned to eliminate duplicates Z: 37 32.962 2.362 0.529 0.537 0.861 0.639 CB 1.704 37 residues pruned to eliminate duplicates Z: 20 33.827 2.511 0.643 0.676 0.947 0.632 CB 1.687 19 residues pruned to eliminate duplicates Z: 16 33.321 2.279 0.760 0.915 0.867 0.800 CA 1.749 16 residues pruned to eliminate duplicates Z: 32 43.395 2.519 0.652 0.620 0.935 0.710 CB 1.788 32 residues pruned to eliminate duplicates Z: 33 44.661 2.471 0.665 0.577 0.969 0.625 CB 1.839 34 residues pruned to eliminate duplicates Z: 15 50.487 2.463 1.125 0.919 0.929 0.929 CB 1.957 15 residues pruned to eliminate duplicates Z: 15 53.512 2.479 1.021 0.927 1.000 0.857 CB 2.000 15 residues pruned to eliminate duplicates Z: 35 42.437 2.342 0.858 0.615 0.971 0.529 CB 1.546 35 residues pruned to eliminate duplicates Z: 36 44.028 2.423 0.760 0.590 0.914 0.571 CB 1.751 36 residues pruned to eliminate duplicates Z: 22 34.280 2.339 0.720 0.576 0.952 0.381 CB 1.814 22 residues pruned to eliminate duplicates Z: 10 36.031 2.377 1.356 0.850 0.778 0.556 CB 2.042 10 residues pruned to eliminate duplicates Z: 21 38.989 2.417 0.922 0.655 0.900 0.600 CB 1.806 21 residues pruned to eliminate duplicates Z: 32 44.076 2.413 0.877 0.557 0.968 0.419 CB 1.709 32 residues pruned to eliminate duplicates Z: 35 48.034 2.287 0.860 0.629 0.971 0.676 CB 1.767 Z: 6 6.099 1.701 0.926 0.315 1.000 0.800 CB 1.022 6 residues pruned to eliminate duplicates Z: 32 59.169 2.448 1.041 0.632 1.000 0.677 CB 1.880 35 residues pruned to eliminate duplicates Z: 11 20.826 2.311 0.851 0.507 1.000 0.500 CA 1.529 11 residues pruned to eliminate duplicates Z: 35 54.377 2.344 0.966 0.646 1.000 0.735 CB 1.765 34 residues pruned to eliminate duplicates Z: 9 21.139 1.940 0.914 0.762 1.000 0.500 C 1.595 9 residues pruned to eliminate duplicates Z: 33 54.499 2.423 0.960 0.628 0.969 0.688 CB 1.855 33 residues pruned to eliminate duplicates Z: 8 27.108 2.315 1.062 0.807 0.857 0.571 CA 1.916 8 residues pruned to eliminate duplicates Z: 34 51.694 2.455 0.913 0.610 0.939 0.606 CB 1.837 34 residues pruned to eliminate duplicates Z: 35 52.681 2.376 0.993 0.628 0.941 0.676 CB 1.797 35 residues pruned to eliminate duplicates Z: 33 48.095 2.468 0.892 0.616 0.875 0.531 CB 1.865 33 residues pruned to eliminate duplicates Z: 31 58.225 2.498 1.025 0.641 0.967 0.633 CB 1.907 31 residues pruned to eliminate duplicates Z: 37 46.065 2.332 0.929 0.585 0.917 0.667 CB 1.716 37 residues pruned to eliminate duplicates Z: 33 56.994 2.477 1.045 0.619 0.938 0.625 CB 1.896 33 residues pruned to eliminate duplicates Z: 31 57.186 2.476 0.989 0.672 0.967 0.700 CB 1.871 31 residues pruned to eliminate duplicates Z: 32 51.023 2.500 0.925 0.632 0.903 0.710 CB 1.862 32 residues pruned to eliminate duplicates Z: 31 57.652 2.482 0.952 0.655 1.000 0.667 CB 1.881 31 residues pruned to eliminate duplicates Z: 35 50.257 2.384 0.891 0.621 0.941 0.588 CB 1.812 35 residues pruned to eliminate duplicates Z: 30 55.281 2.539 0.977 0.628 0.931 0.690 CB 1.948 30 residues pruned to eliminate duplicates Z: 31 55.795 2.480 0.972 0.659 0.967 0.633 CB 1.859 31 residues pruned to eliminate duplicates Z: 32 50.848 2.404 0.850 0.658 0.935 0.710 CB 1.897 32 residues pruned to eliminate duplicates Z: 32 57.323 2.441 1.016 0.649 0.968 0.774 CB 1.882 32 residues pruned to eliminate duplicates Z: 32 50.235 2.425 0.906 0.625 0.903 0.645 CA 1.922 32 residues pruned to eliminate duplicates Z: 9 23.003 2.297 0.592 0.910 1.000 0.750 CB 1.577 9 residues pruned to eliminate duplicates Z: 35 52.455 2.394 0.979 0.631 0.941 0.618 CB 1.784 35 residues pruned to eliminate duplicates Z: 35 47.707 2.390 0.815 0.615 0.941 0.559 CB 1.797 35 residues pruned to eliminate duplicates Z: 33 55.174 2.472 1.083 0.619 0.906 0.594 CB 1.868 33 residues pruned to eliminate duplicates Z: 11 22.528 2.065 0.581 0.828 1.000 0.800 CA 1.643 11 residues pruned to eliminate duplicates Z: 35 51.261 2.383 1.042 0.603 0.941 0.500 CB 1.740 35 residues pruned to eliminate duplicates Z: 31 57.152 2.441 1.078 0.644 0.933 0.600 CB 1.926 31 residues pruned to eliminate duplicates 289 residues left after pruning, divided into chains as follows: A: 7 B: 63 C: 69 D: 9 E: 16 F: 7 G: 108 H: 10 CC for partial structure against native data = 34.36 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.839, Connect. = 0.822 for dens.mod. cycle 3 = 0.300, Contrast = 0.848, Connect. = 0.825 for dens.mod. cycle 4 = 0.300, Contrast = 0.862, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 0.864, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 0.869, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 0.870, Connect. = 0.833 for dens.mod. cycle 8 = 0.300, Contrast = 0.871, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 0.872, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2230 peaks > 0.5 sigma used to seed fragment search Space for about 461 unique residues taking solvent into account 447 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 60.217 2.503 0.732 0.896 1.000 0.875 CA 2.031 B: 18 35.711 2.208 0.698 0.870 1.000 0.765 CB 1.686 C: 25 59.077 2.575 0.539 0.915 1.000 1.000 CA 2.150 25 residues pruned to eliminate duplicates D: 19 41.805 2.462 0.652 0.881 1.000 0.833 CB 1.754 E: 29 58.721 2.604 0.630 0.810 0.964 0.786 CB 2.070 26 residues pruned to eliminate duplicates F: 37 49.968 2.613 0.616 0.621 0.917 0.722 CB 1.918 22 residues pruned to eliminate duplicates G: 30 53.362 2.492 0.557 0.802 0.966 0.897 CB 2.032 30 residues pruned to eliminate duplicates H: 17 47.371 2.572 0.752 0.903 1.000 0.875 CB 1.873 18 residues pruned to eliminate duplicates I: 28 57.308 2.614 0.584 0.813 0.963 0.889 CB 2.106 28 residues pruned to eliminate duplicates J: 12 36.046 2.606 0.562 0.927 0.909 0.909 CA 2.060 12 residues pruned to eliminate duplicates K: 25 48.802 2.499 0.467 0.875 1.000 0.917 CA 1.976 25 residues pruned to eliminate duplicates L: 76 78.892 2.505 0.785 0.629 0.920 0.733 CB 1.961 28 residues pruned to eliminate duplicates M: 25 41.971 2.474 0.258 0.874 0.958 0.875 CA 2.091 25 residues pruned to eliminate duplicates N: 25 63.352 2.568 0.623 0.925 1.000 1.000 C 2.177 25 residues pruned to eliminate duplicates O: 27 40.960 2.407 0.356 0.831 0.923 0.885 CB 2.003 27 residues pruned to eliminate duplicates P: 25 46.357 2.520 0.349 0.872 0.958 0.958 CA 2.117 25 residues pruned to eliminate duplicates Q: 29 43.667 2.435 0.673 0.682 1.000 0.679 CB 1.714 R: 20 23.050 2.334 0.576 0.449 0.947 0.474 CB 1.599 12 residues pruned to eliminate duplicates S: 30 50.064 2.487 0.505 0.797 0.966 0.828 CB 1.983 30 residues pruned to eliminate duplicates T: 17 43.889 2.578 0.692 0.905 0.938 0.875 CB 1.909 17 residues pruned to eliminate duplicates U: 17 55.758 2.586 0.947 0.945 1.000 0.938 CB 1.916 17 residues pruned to eliminate duplicates V: 29 55.757 2.458 1.103 0.692 0.964 0.643 CB 1.774 W: 24 53.685 2.582 0.472 0.893 0.957 0.826 CB 2.211 24 residues pruned to eliminate duplicates X: 25 54.291 2.541 0.604 0.890 0.917 0.875 CB 2.135 25 residues pruned to eliminate duplicates Y: 17 45.903 2.529 0.722 0.915 1.000 0.812 CB 1.862 17 residues pruned to eliminate duplicates Z: 19 45.108 2.366 0.964 0.869 0.944 0.722 CB 1.770 19 residues pruned to eliminate duplicates Z: 26 51.120 2.448 0.510 0.879 0.960 0.960 C 2.089 26 residues pruned to eliminate duplicates Z: 25 55.563 2.546 0.483 0.911 1.000 0.917 C 2.129 25 residues pruned to eliminate duplicates Z: 18 44.253 2.438 0.719 0.931 1.000 0.882 CB 1.790 18 residues pruned to eliminate duplicates Z: 19 34.169 2.371 0.520 0.850 0.889 0.833 CA 1.862 19 residues pruned to eliminate duplicates Z: 17 44.060 2.586 0.730 0.896 0.938 0.938 CB 1.880 17 residues pruned to eliminate duplicates Z: 24 52.943 2.590 0.377 0.911 1.000 0.826 CA 2.194 24 residues pruned to eliminate duplicates Z: 25 43.669 2.483 0.316 0.875 0.958 0.917 CA 2.070 25 residues pruned to eliminate duplicates Z: 14 33.770 2.391 0.946 0.623 1.000 0.846 CB 1.792 13 residues pruned to eliminate duplicates Z: 25 58.325 2.555 0.619 0.893 0.958 0.875 C 2.156 25 residues pruned to eliminate duplicates Z: 64 78.344 2.547 0.759 0.662 0.968 0.746 CB 1.960 65 residues pruned to eliminate duplicates Z: 20 43.883 2.253 1.068 0.789 0.947 0.684 CB 1.770 20 residues pruned to eliminate duplicates Z: 115 92.168 2.506 0.723 0.608 0.947 0.702 CB 1.904 110 residues pruned to eliminate duplicates Z: 14 38.342 2.362 0.714 0.892 1.000 0.846 CA 1.887 14 residues pruned to eliminate duplicates Z: 26 48.604 2.444 0.392 0.916 1.000 0.920 CB 2.019 26 residues pruned to eliminate duplicates Z: 17 54.867 2.596 1.048 0.896 0.938 0.812 CB 1.971 17 residues pruned to eliminate duplicates Z: 16 43.716 2.431 0.873 0.914 0.933 0.667 CB 1.879 18 residues pruned to eliminate duplicates Z: 9 11.711 2.153 -0.031 0.913 1.000 0.750 CB 1.405 9 residues pruned to eliminate duplicates Z: 61 50.424 2.520 0.662 0.501 0.900 0.650 CB 1.725 35 residues pruned to eliminate duplicates Z: 18 46.931 2.516 0.774 0.861 0.941 0.824 CB 1.992 18 residues pruned to eliminate duplicates Z: 18 35.091 2.510 0.342 0.882 0.941 0.941 CA 1.943 18 residues pruned to eliminate duplicates Z: 94 62.641 2.473 0.695 0.489 0.903 0.645 CB 1.735 53 residues pruned to eliminate duplicates Z: 30 61.251 2.495 0.814 0.805 0.966 0.862 CB 1.994 30 residues pruned to eliminate duplicates Z: 14 42.989 2.394 0.810 0.910 1.000 0.615 CB 1.951 15 residues pruned to eliminate duplicates Z: 59 48.130 2.555 0.582 0.501 0.914 0.552 CB 1.709 59 residues pruned to eliminate duplicates Z: 23 15.672 2.364 0.741 0.350 0.727 0.545 CB 1.314 23 residues pruned to eliminate duplicates Z: 8 31.210 2.452 0.797 0.883 1.000 1.000 CB 1.935 8 residues pruned to eliminate duplicates Z: 33 57.264 2.659 0.696 0.704 0.969 0.844 CB 1.924 33 residues pruned to eliminate duplicates Z: 28 48.976 2.579 0.428 0.792 0.963 0.852 CA 2.057 28 residues pruned to eliminate duplicates Z: 6 12.309 1.993 0.282 0.801 1.000 0.800 CA 1.656 6 residues pruned to eliminate duplicates Z: 16 39.901 2.438 0.778 0.914 0.933 0.800 CB 1.801 16 residues pruned to eliminate duplicates Z: 25 42.884 2.489 0.223 0.897 1.000 0.875 CA 2.057 25 residues pruned to eliminate duplicates Z: 32 49.578 2.379 1.017 0.636 0.935 0.710 CB 1.747 32 residues pruned to eliminate duplicates Z: 11 23.534 2.219 0.708 0.840 0.800 0.600 CA 1.832 11 residues pruned to eliminate duplicates Z: 13 43.460 2.595 0.728 0.895 1.000 0.833 CA 2.005 13 residues pruned to eliminate duplicates Z: 6 8.539 1.609 0.320 0.820 1.000 1.000 CA 1.362 Z: 36 49.247 2.630 0.629 0.615 0.914 0.743 CB 1.906 36 residues pruned to eliminate duplicates Z: 36 53.488 2.638 0.692 0.604 0.943 0.743 CB 1.945 36 residues pruned to eliminate duplicates Z: 25 54.202 2.528 0.571 0.877 0.958 0.833 CA 2.112 25 residues pruned to eliminate duplicates Z: 8 12.997 2.049 0.616 0.787 0.714 0.429 N 1.615 8 residues pruned to eliminate duplicates Z: 17 38.788 2.557 0.543 0.880 0.938 0.812 CB 1.899 17 residues pruned to eliminate duplicates Z: 32 49.310 2.341 0.988 0.653 0.968 0.677 CB 1.706 31 residues pruned to eliminate duplicates Z: 19 44.286 2.339 0.920 0.886 0.944 0.889 CB 1.775 19 residues pruned to eliminate duplicates Z: 25 51.833 2.489 0.436 0.925 1.000 0.833 CB 2.077 25 residues pruned to eliminate duplicates Z: 13 42.768 2.607 0.737 0.908 0.917 0.833 CA 2.112 13 residues pruned to eliminate duplicates Z: 9 19.961 2.308 0.254 0.908 1.000 1.000 CB 1.731 9 residues pruned to eliminate duplicates Z: 103 97.637 2.531 0.834 0.633 0.931 0.735 CB 1.974 103 residues pruned to eliminate duplicates Z: 66 31.289 2.181 0.557 0.491 0.831 0.554 CB 1.388 41 residues pruned to eliminate duplicates Z: 18 49.456 2.421 0.943 0.927 1.000 0.824 CB 1.786 18 residues pruned to eliminate duplicates Z: 38 57.301 2.542 0.601 0.724 0.946 0.757 CA 2.000 38 residues pruned to eliminate duplicates Z: 36 48.306 2.600 0.613 0.625 0.943 0.771 CB 1.836 36 residues pruned to eliminate duplicates Z: 81 73.726 2.384 0.819 0.577 0.913 0.713 CB 1.934 81 residues pruned to eliminate duplicates Z: 7 8.045 1.663 0.558 0.605 0.833 0.500 N 1.377 7 residues pruned to eliminate duplicates Z: 8 13.548 2.025 0.885 0.645 0.714 0.429 CA 1.639 8 residues pruned to eliminate duplicates Z: 53 41.109 2.294 0.716 0.557 0.885 0.692 CB 1.549 54 residues pruned to eliminate duplicates Z: 11 16.236 2.008 0.342 0.831 1.000 0.900 CA 1.431 11 residues pruned to eliminate duplicates Z: 10 19.246 2.176 0.221 0.886 1.000 1.000 CB 1.743 10 residues pruned to eliminate duplicates Z: 86 77.212 2.411 0.837 0.603 0.929 0.659 CB 1.844 86 residues pruned to eliminate duplicates Z: 26 58.409 2.534 0.608 0.865 1.000 0.880 CB 2.100 26 residues pruned to eliminate duplicates Z: 8 20.236 2.017 0.774 0.824 1.000 0.571 CA 1.615 8 residues pruned to eliminate duplicates Z: 21 23.444 2.181 0.554 0.637 0.900 0.700 CB 1.512 21 residues pruned to eliminate duplicates Z: 77 71.688 2.424 0.830 0.606 0.895 0.697 CB 1.873 77 residues pruned to eliminate duplicates Z: 10 23.804 2.165 0.564 0.880 1.000 0.778 CB 1.698 10 residues pruned to eliminate duplicates Z: 34 48.456 2.277 0.969 0.660 1.000 0.697 CB 1.623 32 residues pruned to eliminate duplicates Z: 59 37.608 2.353 0.711 0.415 0.862 0.534 CB 1.555 84 residues pruned to eliminate duplicates Z: 9 22.402 2.189 0.636 0.877 1.000 0.875 CA 1.606 9 residues pruned to eliminate duplicates Z: 34 46.090 2.360 0.959 0.617 0.939 0.636 CB 1.653 34 residues pruned to eliminate duplicates Z: 34 36.488 2.476 0.494 0.510 0.939 0.606 CB 1.809 34 residues pruned to eliminate duplicates Z: 10 19.732 1.981 0.619 0.887 1.000 0.778 CB 1.478 10 residues pruned to eliminate duplicates Z: 24 23.053 2.208 0.652 0.509 0.913 0.652 CB 1.430 24 residues pruned to eliminate duplicates Z: 8 19.757 2.246 0.479 0.812 1.000 0.714 CB 1.714 8 residues pruned to eliminate duplicates Z: 6 12.410 2.064 0.349 0.872 1.000 0.800 CA 1.453 6 residues pruned to eliminate duplicates Z: 72 83.711 2.523 0.783 0.642 0.958 0.775 CB 2.020 72 residues pruned to eliminate duplicates Z: 7 14.124 1.819 0.468 0.877 1.000 0.667 N 1.568 7 residues pruned to eliminate duplicates Z: 41 53.645 2.489 0.688 0.636 0.975 0.750 CB 1.823 41 residues pruned to eliminate duplicates Z: 118 86.908 2.489 0.712 0.584 0.932 0.726 CB 1.866 118 residues pruned to eliminate duplicates Z: 6 6.594 1.676 0.534 0.615 0.800 0.800 CA 1.285 6 residues pruned to eliminate duplicates Z: 37 44.524 2.432 0.716 0.560 0.944 0.639 CB 1.776 22 residues pruned to eliminate duplicates Z: 64 70.629 2.518 0.684 0.639 0.952 0.778 CB 1.935 64 residues pruned to eliminate duplicates Z: 33 46.904 2.467 0.967 0.611 0.875 0.562 CB 1.757 38 residues pruned to eliminate duplicates Z: 58 42.630 2.448 0.647 0.544 0.860 0.632 CB 1.561 58 residues pruned to eliminate duplicates Z: 52 39.158 2.233 0.719 0.563 0.922 0.608 CB 1.458 51 residues pruned to eliminate duplicates Z: 24 63.701 2.588 0.684 0.904 1.000 0.957 CA 2.171 24 residues pruned to eliminate duplicates Z: 6 5.455 1.761 0.337 0.790 0.800 0.800 CB 1.004 6 residues pruned to eliminate duplicates Z: 9 5.729 1.775 0.426 0.354 0.625 0.500 CB 1.499 Z: 15 41.535 2.456 0.720 0.910 1.000 0.786 CB 1.863 15 residues pruned to eliminate duplicates Z: 9 21.576 2.361 1.335 0.505 0.875 0.875 CB 1.573 9 residues pruned to eliminate duplicates Z: 13 50.829 2.632 0.980 0.929 0.917 0.917 CA 2.148 13 residues pruned to eliminate duplicates Z: 29 32.463 2.266 0.935 0.495 0.821 0.643 CB 1.712 29 residues pruned to eliminate duplicates Z: 33 48.562 2.400 1.021 0.605 0.938 0.688 CB 1.708 33 residues pruned to eliminate duplicates Z: 18 41.831 2.468 0.667 0.889 0.941 0.882 CB 1.886 18 residues pruned to eliminate duplicates Z: 18 32.638 2.335 0.887 0.550 1.000 0.588 CB 1.711 18 residues pruned to eliminate duplicates Z: 74 65.398 2.494 0.776 0.546 0.918 0.671 CB 1.801 74 residues pruned to eliminate duplicates Z: 77 62.240 2.404 0.769 0.551 0.882 0.697 CB 1.812 77 residues pruned to eliminate duplicates Z: 11 17.553 1.896 0.584 0.847 1.000 0.900 CB 1.373 11 residues pruned to eliminate duplicates Z: 25 16.229 2.119 0.355 0.470 0.917 0.583 CB 1.298 25 residues pruned to eliminate duplicates Z: 10 18.692 2.142 0.492 0.919 0.889 0.889 CB 1.546 10 residues pruned to eliminate duplicates Z: 9 18.041 2.125 0.531 0.857 0.875 0.875 CB 1.652 9 residues pruned to eliminate duplicates Z: 44 45.965 2.353 0.765 0.610 0.907 0.651 CB 1.676 41 residues pruned to eliminate duplicates Z: 85 78.677 2.446 0.773 0.608 0.940 0.714 CB 1.899 85 residues pruned to eliminate duplicates Z: 40 40.792 2.516 0.490 0.565 0.897 0.692 CB 1.823 40 residues pruned to eliminate duplicates Z: 25 62.318 2.548 0.753 0.854 1.000 0.750 CA 2.103 25 residues pruned to eliminate duplicates Z: 85 69.109 2.410 0.747 0.558 0.905 0.655 CB 1.872 85 residues pruned to eliminate duplicates Z: 9 16.024 2.260 0.341 0.909 0.875 0.750 CB 1.515 9 residues pruned to eliminate duplicates Z: 64 83.298 2.510 0.843 0.702 0.984 0.762 CB 1.918 64 residues pruned to eliminate duplicates Z: 18 42.715 2.395 0.848 0.871 0.941 0.765 CB 1.814 18 residues pruned to eliminate duplicates Z: 8 9.792 1.996 1.026 0.567 0.714 0.429 CB 1.201 8 residues pruned to eliminate duplicates Z: 8 9.774 2.052 0.378 0.481 0.857 0.571 CB 1.554 Z: 14 21.175 2.288 0.530 0.628 0.923 0.692 CB 1.612 14 residues pruned to eliminate duplicates Z: 37 23.868 2.302 0.603 0.417 0.806 0.472 CB 1.460 37 residues pruned to eliminate duplicates Z: 55 43.326 2.235 0.622 0.599 0.981 0.648 CB 1.508 55 residues pruned to eliminate duplicates Z: 16 20.420 2.448 0.693 0.408 0.867 0.667 CB 1.617 16 residues pruned to eliminate duplicates Z: 12 13.194 1.776 0.540 0.783 0.909 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 18 41.798 2.598 0.499 0.784 1.000 0.706 CB 2.027 18 residues pruned to eliminate duplicates Z: 26 50.943 2.533 0.582 0.853 0.920 0.840 CB 2.042 26 residues pruned to eliminate duplicates Z: 9 20.702 2.120 0.486 0.876 1.000 0.875 CB 1.689 9 residues pruned to eliminate duplicates Z: 15 31.388 2.373 1.034 0.812 0.786 0.643 CB 1.686 15 residues pruned to eliminate duplicates Z: 38 26.916 2.360 0.648 0.406 0.838 0.568 CB 1.500 38 residues pruned to eliminate duplicates Z: 47 40.060 2.413 0.691 0.499 0.913 0.609 CB 1.587 47 residues pruned to eliminate duplicates Z: 9 21.000 2.269 0.394 0.911 1.000 1.000 CB 1.663 9 residues pruned to eliminate duplicates Z: 33 49.851 2.466 0.924 0.647 0.906 0.719 CB 1.787 33 residues pruned to eliminate duplicates Z: 20 20.196 2.388 0.810 0.377 0.842 0.368 CB 1.451 20 residues pruned to eliminate duplicates Z: 58 85.443 2.564 0.879 0.707 0.965 0.772 CA 2.017 58 residues pruned to eliminate duplicates Z: 11 19.486 1.880 0.526 0.905 1.000 0.900 CA 1.529 11 residues pruned to eliminate duplicates Z: 34 47.223 2.375 0.972 0.600 0.939 0.636 CB 1.698 34 residues pruned to eliminate duplicates Z: 17 25.167 1.922 0.560 0.858 1.000 0.688 CB 1.545 17 residues pruned to eliminate duplicates Z: 11 28.559 2.372 1.489 0.506 0.900 0.800 CB 1.690 11 residues pruned to eliminate duplicates Z: 11 11.092 1.832 0.008 0.918 1.000 0.900 CA 1.340 11 residues pruned to eliminate duplicates Z: 86 80.814 2.442 0.853 0.600 0.953 0.694 CB 1.847 86 residues pruned to eliminate duplicates Z: 63 86.274 2.565 0.826 0.686 0.984 0.774 CB 2.006 63 residues pruned to eliminate duplicates Z: 63 93.867 2.567 0.891 0.715 1.000 0.806 CB 2.021 65 residues pruned to eliminate duplicates Z: 9 17.125 2.046 0.425 0.875 1.000 0.875 CA 1.510 9 residues pruned to eliminate duplicates Z: 42 32.516 2.252 0.510 0.557 0.927 0.634 CB 1.525 42 residues pruned to eliminate duplicates Z: 56 83.160 2.590 0.759 0.713 0.982 0.800 CB 2.066 56 residues pruned to eliminate duplicates Z: 33 50.327 2.447 1.004 0.587 0.906 0.656 CB 1.842 33 residues pruned to eliminate duplicates Z: 87 54.379 2.454 0.731 0.461 0.895 0.581 CB 1.604 87 residues pruned to eliminate duplicates Z: 13 9.094 1.890 0.457 0.365 0.750 0.500 CA 1.470 13 residues pruned to eliminate duplicates Z: 25 45.739 2.428 0.985 0.699 0.917 0.750 CB 1.762 25 residues pruned to eliminate duplicates Z: 24 17.269 2.254 0.625 0.369 0.783 0.522 CB 1.445 24 residues pruned to eliminate duplicates Z: 7 10.099 1.801 0.353 0.865 0.833 0.833 CB 1.488 7 residues pruned to eliminate duplicates Z: 52 74.409 2.474 0.938 0.668 0.941 0.745 CB 1.976 52 residues pruned to eliminate duplicates Z: 12 7.416 1.738 0.464 0.451 0.909 0.455 CB 1.016 9 residues pruned to eliminate duplicates Z: 10 24.049 2.139 0.754 0.876 1.000 0.889 CB 1.552 10 residues pruned to eliminate duplicates Z: 11 13.047 1.911 0.450 0.800 0.900 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 10 17.025 2.385 0.836 0.536 0.889 0.778 CB 1.408 10 residues pruned to eliminate duplicates Z: 11 7.165 1.773 0.432 0.406 0.900 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 54 42.275 2.321 0.615 0.571 0.925 0.679 CB 1.564 54 residues pruned to eliminate duplicates Z: 18 16.266 2.349 0.415 0.361 0.882 0.529 CB 1.563 18 residues pruned to eliminate duplicates Z: 10 13.050 1.896 0.434 0.767 0.889 0.667 CA 1.421 10 residues pruned to eliminate duplicates Z: 45 31.624 2.128 0.514 0.558 0.977 0.705 CB 1.431 46 residues pruned to eliminate duplicates Z: 22 18.329 1.910 0.746 0.428 0.905 0.429 CB 1.429 22 residues pruned to eliminate duplicates Z: 11 15.893 1.865 0.355 0.896 1.000 0.800 CA 1.424 11 residues pruned to eliminate duplicates Z: 7 14.358 1.844 0.665 0.780 1.000 0.667 CA 1.490 7 residues pruned to eliminate duplicates Z: 43 43.479 2.286 0.927 0.543 0.905 0.524 CB 1.614 43 residues pruned to eliminate duplicates Z: 50 33.592 2.270 0.600 0.514 0.878 0.551 CB 1.486 50 residues pruned to eliminate duplicates Z: 6 6.856 1.843 0.682 0.558 0.600 0.400 CA 1.559 6 residues pruned to eliminate duplicates Z: 10 14.062 2.128 0.063 0.911 1.000 1.000 CA 1.468 10 residues pruned to eliminate duplicates Z: 10 13.782 2.280 0.618 0.423 0.889 0.556 CB 1.518 10 residues pruned to eliminate duplicates Z: 18 33.906 2.447 0.472 0.857 1.000 0.706 CB 1.683 18 residues pruned to eliminate duplicates Z: 14 42.288 2.337 0.817 0.920 1.000 0.923 CB 1.945 14 residues pruned to eliminate duplicates Z: 49 78.377 2.553 0.897 0.705 0.938 0.833 CA 2.069 49 residues pruned to eliminate duplicates 6 1.628 1.490 0.305 0.323 0.800 0.600 CB 0.569 ? Z: 45 32.359 2.185 0.480 0.555 0.955 0.659 CB 1.499 45 residues pruned to eliminate duplicates Z: 48 35.257 2.304 0.620 0.452 0.894 0.574 CB 1.620 48 residues pruned to eliminate duplicates Z: 43 35.800 2.417 0.632 0.445 0.905 0.667 CB 1.638 43 residues pruned to eliminate duplicates Z: 44 35.915 2.199 0.575 0.592 0.930 0.721 CB 1.558 44 residues pruned to eliminate duplicates Z: 53 51.034 2.571 0.640 0.541 0.904 0.596 CB 1.784 53 residues pruned to eliminate duplicates Z: 76 53.137 2.462 0.707 0.496 0.907 0.613 CB 1.617 76 residues pruned to eliminate duplicates Z: 33 42.390 2.347 0.848 0.603 0.938 0.562 CB 1.670 33 residues pruned to eliminate duplicates Z: 6 5.378 2.051 -0.052 0.534 0.800 0.600 CB 1.496 6 residues pruned to eliminate duplicates Z: 73 69.415 2.433 0.831 0.608 0.903 0.639 CB 1.836 73 residues pruned to eliminate duplicates Z: 103 93.674 2.519 0.828 0.617 0.941 0.706 CB 1.916 103 residues pruned to eliminate duplicates Z: 9 3.909 1.514 -0.038 0.370 0.875 0.375 CB 1.247 Z: 6 4.387 2.105 -0.022 0.437 0.800 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 10 21.045 2.159 0.468 0.898 1.000 0.778 CA 1.584 10 residues pruned to eliminate duplicates Z: 8 8.483 1.796 -0.013 0.864 1.000 0.714 CB 1.327 8 residues pruned to eliminate duplicates Z: 17 13.793 1.954 0.609 0.386 0.938 0.438 CB 1.320 17 residues pruned to eliminate duplicates Z: 13 10.358 1.849 0.427 0.472 1.000 0.417 CB 1.166 13 residues pruned to eliminate duplicates Z: 17 48.081 2.477 0.934 0.938 1.000 0.750 CB 1.745 17 residues pruned to eliminate duplicates Z: 84 67.004 2.420 0.770 0.564 0.867 0.687 CB 1.859 84 residues pruned to eliminate duplicates Z: 10 18.659 2.073 0.326 0.865 1.000 1.000 CB 1.658 10 residues pruned to eliminate duplicates Z: 16 37.128 2.312 0.772 0.883 0.867 0.533 CA 1.953 16 residues pruned to eliminate duplicates Z: 7 7.160 1.898 1.011 0.628 1.000 0.833 CB 0.679 7 residues pruned to eliminate duplicates Z: 25 68.097 2.523 0.859 0.908 1.000 0.833 C 2.104 25 residues pruned to eliminate duplicates Z: 7 11.750 1.581 0.779 0.785 1.000 0.667 CA 1.327 7 residues pruned to eliminate duplicates Z: 9 17.501 2.131 0.350 0.880 1.000 0.875 CB 1.559 9 residues pruned to eliminate duplicates Z: 13 10.423 2.033 0.530 0.440 0.833 0.583 CB 1.235 13 residues pruned to eliminate duplicates Z: 19 42.434 2.451 0.697 0.857 0.944 0.889 CA 1.877 19 residues pruned to eliminate duplicates Z: 20 17.147 2.146 0.704 0.530 0.842 0.579 CB 1.240 20 residues pruned to eliminate duplicates Z: 35 41.307 2.363 0.677 0.618 0.941 0.647 CB 1.699 35 residues pruned to eliminate duplicates Z: 34 41.008 2.362 0.828 0.584 0.909 0.606 CB 1.677 34 residues pruned to eliminate duplicates Z: 10 16.728 1.988 0.490 0.881 1.000 0.667 CB 1.363 10 residues pruned to eliminate duplicates Z: 77 80.248 2.439 0.868 0.617 0.934 0.711 CB 1.936 77 residues pruned to eliminate duplicates Z: 6 7.858 1.840 0.695 0.554 0.800 0.600 CB 1.337 6 residues pruned to eliminate duplicates Z: 14 41.914 2.453 0.761 0.876 1.000 0.692 CB 1.956 14 residues pruned to eliminate duplicates Z: 9 10.445 1.964 0.422 0.466 1.000 0.500 CB 1.368 9 residues pruned to eliminate duplicates Z: 6 17.646 2.472 0.427 0.721 1.000 0.600 CB 1.832 6 residues pruned to eliminate duplicates Z: 10 3.575 1.541 0.268 0.244 0.667 0.333 CB 1.229 10 residues pruned to eliminate duplicates Z: 8 8.551 1.819 0.446 0.869 0.857 0.857 CB 1.047 8 residues pruned to eliminate duplicates Z: 39 57.996 2.512 0.808 0.636 0.974 0.737 CB 1.874 39 residues pruned to eliminate duplicates Z: 14 7.669 1.954 0.596 0.382 0.769 0.231 CB 1.005 14 residues pruned to eliminate duplicates Z: 64 84.384 2.564 0.754 0.681 0.984 0.746 CB 2.034 64 residues pruned to eliminate duplicates Z: 10 15.399 2.190 0.198 0.850 0.889 0.889 CB 1.630 10 residues pruned to eliminate duplicates Z: 11 23.635 2.024 0.777 0.863 1.000 0.800 CA 1.525 11 residues pruned to eliminate duplicates Z: 9 6.248 1.504 0.267 0.689 1.000 0.375 CA 0.974 9 residues pruned to eliminate duplicates Z: 10 18.915 2.121 0.403 0.898 1.000 0.778 CB 1.516 10 residues pruned to eliminate duplicates Z: 28 42.467 2.422 0.498 0.796 0.889 0.481 CB 1.956 28 residues pruned to eliminate duplicates Z: 15 49.837 2.446 1.113 0.834 1.000 0.643 CA 1.932 15 residues pruned to eliminate duplicates Z: 10 19.294 2.063 0.591 0.893 1.000 0.667 CA 1.406 10 residues pruned to eliminate duplicates Z: 34 54.478 2.489 0.713 0.725 0.970 0.788 CA 1.872 34 residues pruned to eliminate duplicates Z: 50 34.554 2.171 0.641 0.528 0.939 0.653 CB 1.436 50 residues pruned to eliminate duplicates Z: 46 64.181 2.520 0.947 0.615 0.978 0.711 CB 1.789 46 residues pruned to eliminate duplicates Z: 79 69.572 2.394 0.783 0.614 0.910 0.667 CB 1.820 79 residues pruned to eliminate duplicates Z: 8 17.522 2.126 0.951 0.826 1.000 1.000 CA 1.204 8 residues pruned to eliminate duplicates Z: 15 22.203 2.173 0.905 0.487 0.929 0.429 CB 1.564 15 residues pruned to eliminate duplicates Z: 6 4.824 1.948 0.237 0.653 1.000 1.000 CB 0.777 Z: 8 9.035 1.911 0.063 0.800 0.857 0.714 CB 1.508 Z: 70 49.710 2.517 0.682 0.492 0.855 0.652 CB 1.666 70 residues pruned to eliminate duplicates Z: 8 8.719 1.831 0.642 0.493 0.857 0.571 CA 1.287 8 residues pruned to eliminate duplicates Z: 11 17.046 2.102 0.454 0.731 0.900 0.800 C 1.592 11 residues pruned to eliminate duplicates Z: 7 7.374 1.568 0.574 0.809 0.833 0.667 C 1.118 7 residues pruned to eliminate duplicates Z: 32 54.123 2.531 0.957 0.653 0.935 0.774 CB 1.819 32 residues pruned to eliminate duplicates Z: 56 46.481 2.474 0.724 0.541 0.873 0.691 CB 1.616 56 residues pruned to eliminate duplicates Z: 11 18.098 1.899 0.583 0.870 1.000 0.800 CB 1.389 11 residues pruned to eliminate duplicates Z: 14 32.408 2.293 1.108 0.542 1.000 0.615 CA 1.785 14 residues pruned to eliminate duplicates Z: 10 23.631 2.170 0.440 0.931 1.000 1.000 CB 1.762 10 residues pruned to eliminate duplicates Z: 77 60.139 2.463 0.687 0.542 0.895 0.697 CB 1.781 77 residues pruned to eliminate duplicates Z: 25 31.688 2.310 0.955 0.535 0.875 0.625 CB 1.582 25 residues pruned to eliminate duplicates Z: 54 43.758 2.254 0.655 0.581 0.943 0.623 CB 1.580 54 residues pruned to eliminate duplicates Z: 40 23.062 2.208 0.716 0.363 0.744 0.436 CB 1.519 40 residues pruned to eliminate duplicates Z: 83 75.381 2.361 0.769 0.615 0.951 0.695 CB 1.879 83 residues pruned to eliminate duplicates Z: 13 12.125 2.066 0.310 0.466 0.917 0.583 CB 1.461 13 residues pruned to eliminate duplicates Z: 7 19.891 2.343 0.488 0.886 1.000 0.833 CB 1.682 7 residues pruned to eliminate duplicates Z: 72 74.844 2.428 0.781 0.650 0.930 0.718 CB 1.921 72 residues pruned to eliminate duplicates Z: 9 15.742 2.112 0.231 0.892 1.000 1.000 CA 1.537 9 residues pruned to eliminate duplicates Z: 19 33.185 2.249 0.459 0.864 1.000 0.889 CA 1.748 19 residues pruned to eliminate duplicates Z: 25 62.951 2.528 0.865 0.856 0.958 0.625 CA 2.099 25 residues pruned to eliminate duplicates Z: 45 42.561 2.319 0.602 0.583 0.909 0.682 CB 1.754 45 residues pruned to eliminate duplicates Z: 16 20.535 2.081 0.845 0.479 0.933 0.400 CB 1.511 15 residues pruned to eliminate duplicates Z: 20 8.396 1.637 0.655 0.424 0.789 0.526 CB 0.975 20 residues pruned to eliminate duplicates Z: 6 10.338 2.155 0.137 0.832 1.000 0.600 CB 1.416 6 residues pruned to eliminate duplicates Z: 61 34.365 2.312 0.700 0.400 0.867 0.567 CB 1.448 61 residues pruned to eliminate duplicates Z: 57 49.412 2.497 0.822 0.506 0.875 0.643 CB 1.648 57 residues pruned to eliminate duplicates Z: 14 35.213 2.172 0.955 0.786 0.923 0.538 CB 1.937 14 residues pruned to eliminate duplicates Z: 19 14.573 1.991 0.331 0.552 0.944 0.389 CB 1.305 19 residues pruned to eliminate duplicates Z: 7 5.275 1.643 0.560 0.434 1.000 0.667 CB 0.900 7 residues pruned to eliminate duplicates Z: 18 54.983 2.444 0.968 0.947 1.000 1.000 CB 1.916 18 residues pruned to eliminate duplicates Z: 52 48.769 2.336 0.746 0.599 0.922 0.706 CB 1.654 86 residues pruned to eliminate duplicates Z: 21 36.612 2.430 0.976 0.594 0.850 0.750 CA 1.833 21 residues pruned to eliminate duplicates Z: 51 30.825 2.156 0.603 0.497 0.860 0.640 CB 1.470 51 residues pruned to eliminate duplicates Z: 40 32.794 2.301 0.622 0.487 0.897 0.667 CB 1.588 40 residues pruned to eliminate duplicates Z: 72 81.500 2.504 0.791 0.648 0.958 0.704 CB 1.962 72 residues pruned to eliminate duplicates Z: 53 42.309 2.296 0.649 0.583 0.904 0.635 CB 1.584 53 residues pruned to eliminate duplicates Z: 13 13.638 2.109 0.722 0.385 0.833 0.750 CB 1.470 13 residues pruned to eliminate duplicates Z: 26 42.433 2.464 0.794 0.624 0.920 0.680 CB 1.856 26 residues pruned to eliminate duplicates Z: 33 54.417 2.504 0.782 0.636 0.969 0.719 CA 1.959 33 residues pruned to eliminate duplicates Z: 56 78.065 2.540 0.857 0.700 0.945 0.745 CA 1.967 56 residues pruned to eliminate duplicates Z: 30 27.324 2.216 0.661 0.553 0.897 0.586 CB 1.460 30 residues pruned to eliminate duplicates Z: 28 40.827 2.548 0.702 0.580 0.926 0.593 CB 1.813 28 residues pruned to eliminate duplicates Z: 6 7.579 1.714 0.306 0.707 1.000 0.800 CB 1.255 Z: 7 11.217 1.992 0.454 0.591 1.000 0.833 C 1.449 7 residues pruned to eliminate duplicates Z: 6 2.365 1.816 -0.179 0.262 0.800 0.200 CB 1.165 4 residues pruned to eliminate duplicates Z: 11 12.760 2.083 0.416 0.578 0.900 0.600 CB 1.410 11 residues pruned to eliminate duplicates Z: 79 42.128 2.279 0.613 0.496 0.859 0.615 CB 1.517 85 residues pruned to eliminate duplicates Z: 14 12.815 2.186 0.491 0.542 0.923 0.462 CB 1.133 14 residues pruned to eliminate duplicates Z: 6 2.348 1.741 -0.360 0.477 1.000 0.800 N 0.965 Z: 23 47.408 2.383 1.056 0.682 0.955 0.727 CA 1.829 23 residues pruned to eliminate duplicates Z: 9 5.880 2.183 0.116 0.168 0.750 0.250 CB 1.703 9 residues pruned to eliminate duplicates Z: 18 33.398 2.446 0.286 0.890 0.941 0.941 CB 1.968 18 residues pruned to eliminate duplicates Z: 51 56.929 2.570 0.744 0.574 0.940 0.780 CB 1.780 51 residues pruned to eliminate duplicates Z: 24 41.165 2.302 0.914 0.761 0.957 0.870 CB 1.615 24 residues pruned to eliminate duplicates Z: 40 22.873 2.323 0.571 0.402 0.744 0.487 CB 1.496 40 residues pruned to eliminate duplicates Z: 36 53.614 2.416 0.826 0.668 0.914 0.657 CB 1.924 36 residues pruned to eliminate duplicates Z: 17 35.582 2.476 0.561 0.853 1.000 0.875 CB 1.701 17 residues pruned to eliminate duplicates Z: 42 27.108 2.372 0.527 0.411 0.805 0.537 CB 1.593 42 residues pruned to eliminate duplicates Z: 30 61.597 2.684 0.970 0.685 0.931 0.724 CB 1.960 30 residues pruned to eliminate duplicates Z: 25 37.800 2.429 0.331 0.850 0.958 0.875 CA 1.844 25 residues pruned to eliminate duplicates Z: 20 33.710 2.397 0.902 0.592 0.895 0.632 CA 1.735 20 residues pruned to eliminate duplicates Z: 49 82.205 2.599 0.872 0.688 1.000 0.750 CB 2.053 49 residues pruned to eliminate duplicates Z: 28 14.673 2.272 0.471 0.332 0.741 0.444 CB 1.370 28 residues pruned to eliminate duplicates Z: 15 25.440 2.117 0.712 0.697 1.000 0.643 CA 1.568 15 residues pruned to eliminate duplicates Z: 7 7.711 1.935 0.092 0.836 1.000 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 8 5.199 1.436 0.628 0.294 0.857 0.571 O 1.235 8 residues pruned to eliminate duplicates Z: 23 37.888 2.357 0.723 0.618 0.955 0.682 CB 1.864 23 residues pruned to eliminate duplicates Z: 15 24.964 2.079 0.948 0.569 0.929 0.571 CA 1.659 15 residues pruned to eliminate duplicates 6 1.705 1.532 0.473 0.583 1.000 1.000 CB 0.312 ? Z: 26 41.551 2.459 1.075 0.532 0.880 0.680 CB 1.793 26 residues pruned to eliminate duplicates Z: 10 8.904 1.957 0.487 0.396 0.778 0.333 CB 1.462 10 residues pruned to eliminate duplicates Z: 8 3.902 1.285 0.713 0.492 0.857 0.286 CB 0.788 Z: 22 35.204 2.114 0.908 0.779 1.000 0.762 CB 1.488 22 residues pruned to eliminate duplicates Z: 6 5.442 1.739 0.493 0.437 0.800 0.800 CB 1.251 Z: 29 43.200 2.400 0.779 0.686 0.893 0.679 CB 1.806 29 residues pruned to eliminate duplicates Z: 8 6.727 1.468 0.424 0.600 1.000 0.714 CB 1.107 Z: 13 6.204 1.672 0.857 0.376 0.833 0.583 CB 0.791 Z: 11 20.104 2.146 0.352 0.836 1.000 1.000 CA 1.640 11 residues pruned to eliminate duplicates Z: 39 75.524 2.523 1.031 0.706 0.974 0.789 CB 2.036 39 residues pruned to eliminate duplicates Z: 12 10.480 2.120 0.682 0.363 0.727 0.364 CB 1.412 12 residues pruned to eliminate duplicates Z: 34 58.880 2.625 0.697 0.688 0.970 0.727 CB 1.997 34 residues pruned to eliminate duplicates Z: 10 19.807 2.146 0.573 0.887 1.000 0.889 CA 1.410 10 residues pruned to eliminate duplicates Z: 43 40.905 2.421 0.612 0.550 0.929 0.595 CB 1.659 43 residues pruned to eliminate duplicates Z: 27 64.807 2.509 0.795 0.851 1.000 0.923 CB 2.089 27 residues pruned to eliminate duplicates Z: 6 7.896 1.754 0.495 0.868 0.800 0.800 CA 1.231 6 residues pruned to eliminate duplicates Z: 24 42.067 2.397 0.978 0.674 0.913 0.652 CB 1.726 24 residues pruned to eliminate duplicates Z: 46 36.333 2.298 0.599 0.565 0.911 0.667 CB 1.519 46 residues pruned to eliminate duplicates Z: 12 7.317 1.630 0.466 0.388 0.909 0.545 C 1.145 12 residues pruned to eliminate duplicates Z: 8 21.062 2.043 0.958 0.841 0.857 0.714 CB 1.731 8 residues pruned to eliminate duplicates Z: 23 17.310 2.183 0.470 0.402 0.864 0.500 CB 1.476 Z: 11 15.824 2.075 0.261 0.898 1.000 0.800 CA 1.368 11 residues pruned to eliminate duplicates Z: 29 47.700 2.343 1.001 0.720 0.929 0.679 CB 1.697 29 residues pruned to eliminate duplicates 6 1.550 1.609 0.011 0.156 0.800 0.400 CB 0.812 ? Z: 16 23.694 2.151 0.865 0.484 0.867 0.600 CA 1.789 16 residues pruned to eliminate duplicates Z: 6 6.749 1.910 0.661 0.536 0.800 0.800 CB 1.147 6 residues pruned to eliminate duplicates Z: 8 9.572 2.027 0.330 0.352 1.000 0.714 CA 1.576 Z: 31 33.882 2.252 0.785 0.603 0.867 0.500 CB 1.610 31 residues pruned to eliminate duplicates Z: 11 15.076 1.920 0.515 0.893 1.000 0.900 CB 1.177 11 residues pruned to eliminate duplicates Z: 6 6.714 1.757 0.720 0.441 0.800 0.600 CB 1.319 5 residues pruned to eliminate duplicates Z: 102 80.461 2.521 0.700 0.600 0.911 0.683 CB 1.864 102 residues pruned to eliminate duplicates Z: 33 43.669 2.377 0.664 0.685 0.938 0.781 CA 1.756 33 residues pruned to eliminate duplicates Z: 29 44.625 2.507 0.770 0.641 0.893 0.714 CA 1.865 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.573 2.046 0.707 0.371 0.833 0.500 CA 1.220 7 residues pruned to eliminate duplicates Z: 6 3.995 1.651 0.145 0.470 1.000 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 9 9.371 2.077 0.348 0.530 0.875 0.375 CB 1.313 9 residues pruned to eliminate duplicates Z: 9 12.116 2.020 0.585 0.510 1.000 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 6 4.928 1.739 0.678 0.180 1.000 0.400 CB 1.112 6 residues pruned to eliminate duplicates Z: 27 21.006 2.294 0.589 0.346 0.885 0.577 CB 1.509 27 residues pruned to eliminate duplicates Z: 125 93.227 2.494 0.796 0.594 0.935 0.661 CB 1.827 125 residues pruned to eliminate duplicates Z: 43 21.357 2.304 0.493 0.393 0.786 0.571 CB 1.365 43 residues pruned to eliminate duplicates Z: 44 24.991 2.317 0.584 0.385 0.791 0.512 CB 1.483 44 residues pruned to eliminate duplicates Z: 88 53.056 2.438 0.674 0.473 0.874 0.644 CB 1.641 88 residues pruned to eliminate duplicates Z: 78 44.567 2.434 0.585 0.472 0.857 0.610 CB 1.579 78 residues pruned to eliminate duplicates Z: 23 16.909 2.322 0.718 0.325 0.818 0.500 CB 1.339 23 residues pruned to eliminate duplicates Z: 28 22.188 2.177 0.891 0.383 0.852 0.519 CB 1.380 28 residues pruned to eliminate duplicates Z: 59 48.273 2.499 0.672 0.512 0.879 0.603 CB 1.705 59 residues pruned to eliminate duplicates Z: 52 42.329 2.419 0.772 0.461 0.922 0.667 CB 1.560 52 residues pruned to eliminate duplicates Z: 99 72.356 2.465 0.845 0.518 0.918 0.673 CB 1.719 99 residues pruned to eliminate duplicates Z: 29 20.500 2.293 0.662 0.373 0.821 0.536 CB 1.418 29 residues pruned to eliminate duplicates Z: 38 31.874 2.376 0.782 0.389 0.892 0.541 CB 1.561 38 residues pruned to eliminate duplicates Z: 44 32.624 2.337 0.711 0.379 0.884 0.581 CB 1.602 44 residues pruned to eliminate duplicates Z: 18 22.322 2.296 0.597 0.476 0.882 0.529 CA 1.714 18 residues pruned to eliminate duplicates Z: 42 29.299 2.324 0.808 0.379 0.854 0.463 CB 1.452 42 residues pruned to eliminate duplicates Z: 25 19.271 2.243 0.570 0.401 0.792 0.417 CB 1.567 25 residues pruned to eliminate duplicates Z: 22 17.847 2.149 0.438 0.447 0.857 0.429 CB 1.552 22 residues pruned to eliminate duplicates Z: 21 15.158 2.156 0.510 0.367 0.800 0.600 CB 1.501 21 residues pruned to eliminate duplicates Z: 77 50.816 2.453 0.731 0.477 0.855 0.605 CB 1.643 77 residues pruned to eliminate duplicates Z: 48 26.584 2.308 0.622 0.381 0.809 0.468 CB 1.454 48 residues pruned to eliminate duplicates Z: 47 31.043 2.295 0.830 0.355 0.870 0.500 CB 1.465 47 residues pruned to eliminate duplicates Z: 24 19.898 2.237 0.628 0.411 0.783 0.478 CB 1.598 24 residues pruned to eliminate duplicates Z: 25 18.089 2.073 0.639 0.367 0.833 0.375 CB 1.504 25 residues pruned to eliminate duplicates Z: 79 50.411 2.432 0.663 0.492 0.885 0.615 CB 1.608 79 residues pruned to eliminate duplicates Z: 78 53.478 2.463 0.703 0.488 0.883 0.597 CB 1.665 78 residues pruned to eliminate duplicates Z: 48 26.820 2.251 0.637 0.357 0.830 0.468 CB 1.493 48 residues pruned to eliminate duplicates Z: 79 43.517 2.276 0.595 0.493 0.872 0.564 CB 1.569 79 residues pruned to eliminate duplicates Z: 29 13.843 2.132 0.557 0.311 0.714 0.357 CB 1.360 29 residues pruned to eliminate duplicates Z: 87 39.407 2.249 0.643 0.443 0.814 0.547 CB 1.497 87 residues pruned to eliminate duplicates Z: 38 26.285 2.390 0.735 0.345 0.784 0.541 CB 1.574 38 residues pruned to eliminate duplicates Z: 64 37.296 2.304 0.587 0.450 0.841 0.587 CB 1.608 64 residues pruned to eliminate duplicates Z: 12 8.796 2.033 0.753 0.303 0.727 0.364 CB 1.274 12 residues pruned to eliminate duplicates Z: 30 22.128 2.180 0.555 0.402 0.862 0.552 CB 1.559 30 residues pruned to eliminate duplicates Z: 38 26.325 2.154 0.631 0.412 0.865 0.541 CB 1.562 38 residues pruned to eliminate duplicates Z: 35 39.305 2.389 0.685 0.607 0.912 0.618 CB 1.659 35 residues pruned to eliminate duplicates Z: 53 39.760 2.268 0.550 0.576 0.923 0.635 CB 1.579 53 residues pruned to eliminate duplicates Z: 97 47.309 2.320 0.627 0.476 0.854 0.542 CB 1.534 97 residues pruned to eliminate duplicates Z: 54 41.624 2.288 0.736 0.555 0.887 0.623 CB 1.538 54 residues pruned to eliminate duplicates Z: 52 40.385 2.298 0.584 0.596 0.922 0.667 CB 1.539 52 residues pruned to eliminate duplicates Z: 24 23.800 2.299 0.883 0.458 0.783 0.348 CB 1.529 24 residues pruned to eliminate duplicates Z: 13 28.482 2.548 0.796 0.549 0.917 0.667 CB 1.868 13 residues pruned to eliminate duplicates Z: 88 43.317 2.288 0.624 0.460 0.851 0.529 CB 1.530 88 residues pruned to eliminate duplicates Z: 62 36.363 2.392 0.651 0.372 0.852 0.541 CB 1.587 62 residues pruned to eliminate duplicates Z: 83 40.972 2.204 0.557 0.483 0.866 0.537 CB 1.548 83 residues pruned to eliminate duplicates Z: 47 38.282 2.264 0.698 0.578 0.870 0.630 CB 1.566 47 residues pruned to eliminate duplicates Z: 58 44.218 2.315 0.702 0.540 0.930 0.667 CB 1.537 58 residues pruned to eliminate duplicates Z: 53 40.789 2.333 0.637 0.561 0.885 0.615 CB 1.579 53 residues pruned to eliminate duplicates Z: 74 59.831 2.358 0.811 0.564 0.918 0.589 CB 1.679 55 residues pruned to eliminate duplicates Z: 9 17.507 2.172 0.474 0.820 0.875 0.500 CA 1.674 9 residues pruned to eliminate duplicates Z: 47 32.925 2.188 0.613 0.524 0.870 0.587 CB 1.545 47 residues pruned to eliminate duplicates Z: 10 15.781 2.027 0.722 0.835 0.778 0.778 CB 1.451 10 residues pruned to eliminate duplicates Z: 49 39.399 2.299 0.674 0.554 0.875 0.625 CB 1.602 49 residues pruned to eliminate duplicates Z: 60 38.534 2.331 0.617 0.465 0.847 0.593 CB 1.628 60 residues pruned to eliminate duplicates Z: 46 37.036 2.216 0.646 0.551 0.956 0.667 CB 1.507 46 residues pruned to eliminate duplicates Z: 55 37.374 2.266 0.561 0.546 0.889 0.593 CB 1.547 55 residues pruned to eliminate duplicates Z: 54 40.441 2.247 0.671 0.535 0.906 0.528 CB 1.579 54 residues pruned to eliminate duplicates Z: 52 40.654 2.340 0.562 0.555 0.941 0.667 CB 1.569 52 residues pruned to eliminate duplicates Z: 55 37.850 2.286 0.591 0.532 0.907 0.556 CB 1.513 55 residues pruned to eliminate duplicates Z: 23 28.171 2.258 0.694 0.594 0.955 0.682 CB 1.504 23 residues pruned to eliminate duplicates Z: 53 41.929 2.310 0.680 0.555 0.923 0.692 CB 1.539 53 residues pruned to eliminate duplicates Z: 44 32.477 2.260 0.513 0.560 0.884 0.767 CB 1.547 44 residues pruned to eliminate duplicates Z: 43 34.665 2.286 0.471 0.562 0.952 0.690 CB 1.571 43 residues pruned to eliminate duplicates Z: 23 17.823 2.080 0.409 0.456 0.909 0.545 CB 1.492 23 residues pruned to eliminate duplicates Z: 29 19.542 2.036 0.521 0.437 0.964 0.536 CB 1.320 27 residues pruned to eliminate duplicates Z: 8 8.933 1.737 0.792 0.567 0.857 0.857 CA 1.186 8 residues pruned to eliminate duplicates Z: 61 37.120 2.229 0.658 0.532 0.867 0.667 CB 1.451 61 residues pruned to eliminate duplicates Z: 46 31.981 2.221 0.488 0.537 0.933 0.644 CB 1.490 46 residues pruned to eliminate duplicates Z: 54 44.232 2.330 0.652 0.562 0.925 0.642 CB 1.608 54 residues pruned to eliminate duplicates Z: 55 39.761 2.287 0.600 0.529 0.926 0.648 CB 1.552 55 residues pruned to eliminate duplicates Z: 22 18.388 2.138 0.434 0.511 0.905 0.476 CB 1.431 22 residues pruned to eliminate duplicates Z: 21 19.041 2.191 0.338 0.535 0.950 0.600 CB 1.476 21 residues pruned to eliminate duplicates Z: 60 34.449 2.198 0.562 0.437 0.915 0.542 CB 1.523 60 residues pruned to eliminate duplicates Z: 55 38.350 2.252 0.528 0.558 0.963 0.685 CB 1.489 55 residues pruned to eliminate duplicates Z: 55 34.963 2.240 0.533 0.530 0.907 0.685 CB 1.483 55 residues pruned to eliminate duplicates Z: 65 37.260 2.255 0.638 0.499 0.844 0.562 CB 1.495 65 residues pruned to eliminate duplicates Z: 25 24.389 2.163 0.753 0.501 0.917 0.500 CB 1.431 27 residues pruned to eliminate duplicates Z: 6 6.181 1.909 0.283 0.632 0.800 0.400 CA 1.246 6 residues pruned to eliminate duplicates Z: 44 30.571 2.228 0.549 0.542 0.907 0.698 CB 1.430 44 residues pruned to eliminate duplicates Z: 60 36.324 2.206 0.604 0.507 0.915 0.610 CB 1.450 60 residues pruned to eliminate duplicates Z: 11 7.764 1.752 0.818 0.265 0.800 0.300 CA 1.260 10 residues pruned to eliminate duplicates Z: 6 4.385 1.599 0.579 0.432 0.800 0.800 CB 1.042 Z: 6 5.319 1.480 0.894 0.425 1.000 0.600 CB 0.918 7 residues pruned to eliminate duplicates Z: 7 5.012 1.738 0.532 0.346 0.667 0.500 CB 1.362 7 residues pruned to eliminate duplicates Z: 45 46.484 2.383 0.806 0.544 0.909 0.523 CB 1.715 50 residues pruned to eliminate duplicates Z: 33 49.753 2.471 0.938 0.622 0.938 0.625 CB 1.745 33 residues pruned to eliminate duplicates Z: 19 30.138 2.480 0.859 0.427 0.944 0.611 CB 1.759 19 residues pruned to eliminate duplicates Z: 40 42.884 2.274 0.870 0.583 0.923 0.538 CB 1.615 40 residues pruned to eliminate duplicates Z: 43 47.065 2.431 0.832 0.579 0.881 0.643 CB 1.715 43 residues pruned to eliminate duplicates Z: 43 47.790 2.395 0.840 0.564 0.929 0.643 CB 1.694 44 residues pruned to eliminate duplicates Z: 6 3.737 1.905 0.885 0.223 0.600 0.200 CA 1.073 6 residues pruned to eliminate duplicates Z: 38 39.573 2.348 0.790 0.556 0.919 0.595 CB 1.595 38 residues pruned to eliminate duplicates Z: 20 30.082 2.342 0.916 0.465 1.000 0.632 CB 1.594 20 residues pruned to eliminate duplicates Z: 44 48.504 2.397 0.907 0.551 0.930 0.674 CB 1.655 44 residues pruned to eliminate duplicates Z: 38 46.944 2.401 0.896 0.601 0.892 0.622 CB 1.726 38 residues pruned to eliminate duplicates Z: 33 47.666 2.473 0.823 0.605 0.969 0.656 CB 1.747 33 residues pruned to eliminate duplicates Z: 32 47.592 2.533 0.728 0.634 0.935 0.677 CB 1.841 32 residues pruned to eliminate duplicates Z: 31 53.362 2.544 0.784 0.656 0.967 0.700 CB 1.921 31 residues pruned to eliminate duplicates Z: 38 37.977 2.348 0.619 0.533 0.973 0.676 CB 1.635 38 residues pruned to eliminate duplicates Z: 31 38.845 2.502 0.700 0.605 0.833 0.567 CB 1.812 31 residues pruned to eliminate duplicates Z: 43 42.523 2.408 0.651 0.582 0.929 0.690 CB 1.642 44 residues pruned to eliminate duplicates Z: 13 46.911 2.557 0.811 0.938 1.000 0.833 CA 2.033 13 residues pruned to eliminate duplicates Z: 36 43.343 2.446 0.859 0.577 0.886 0.514 CB 1.689 35 residues pruned to eliminate duplicates Z: 16 45.730 2.419 1.003 0.926 0.933 0.667 CB 1.830 17 residues pruned to eliminate duplicates Z: 15 49.113 2.486 0.910 0.914 1.000 0.714 CB 1.954 15 residues pruned to eliminate duplicates Z: 13 36.163 2.436 1.060 0.771 0.833 0.667 CB 1.965 13 residues pruned to eliminate duplicates Z: 27 31.609 2.356 0.635 0.599 0.923 0.731 CB 1.586 27 residues pruned to eliminate duplicates Z: 31 43.588 2.503 0.733 0.580 0.933 0.600 CB 1.819 31 residues pruned to eliminate duplicates Z: 45 43.195 2.384 0.765 0.539 0.886 0.477 CB 1.682 45 residues pruned to eliminate duplicates Z: 26 46.872 2.462 0.874 0.696 0.960 0.840 CB 1.770 26 residues pruned to eliminate duplicates Z: 31 53.994 2.558 0.797 0.628 1.000 0.667 CB 1.902 31 residues pruned to eliminate duplicates Z: 22 40.232 2.505 0.890 0.683 0.905 0.667 CB 1.733 22 residues pruned to eliminate duplicates Z: 31 43.225 2.425 0.762 0.647 0.933 0.667 CB 1.726 31 residues pruned to eliminate duplicates Z: 32 47.564 2.363 0.984 0.636 1.000 0.548 CB 1.604 32 residues pruned to eliminate duplicates Z: 31 48.116 2.408 0.869 0.640 0.967 0.700 CB 1.771 31 residues pruned to eliminate duplicates Z: 33 45.287 2.390 0.967 0.600 0.906 0.656 CB 1.709 33 residues pruned to eliminate duplicates Z: 31 50.609 2.419 0.977 0.648 1.000 0.733 CB 1.682 31 residues pruned to eliminate duplicates Z: 15 27.277 2.213 0.842 0.538 1.000 0.571 CA 1.723 15 residues pruned to eliminate duplicates Z: 32 48.252 2.382 0.940 0.621 0.968 0.710 CB 1.728 32 residues pruned to eliminate duplicates Z: 30 51.861 2.436 0.989 0.668 0.931 0.759 CB 1.828 30 residues pruned to eliminate duplicates Z: 17 41.874 2.423 0.893 0.775 1.000 0.812 CB 1.790 17 residues pruned to eliminate duplicates Z: 32 51.946 2.443 1.060 0.634 0.935 0.645 CB 1.747 32 residues pruned to eliminate duplicates Z: 32 47.773 2.409 0.902 0.657 0.935 0.742 CB 1.730 32 residues pruned to eliminate duplicates Z: 34 49.170 2.392 1.024 0.613 0.939 0.667 CB 1.691 34 residues pruned to eliminate duplicates Z: 33 43.595 2.297 0.828 0.660 0.969 0.781 CB 1.633 33 residues pruned to eliminate duplicates Z: 34 46.980 2.384 0.919 0.628 0.939 0.727 CB 1.688 34 residues pruned to eliminate duplicates Z: 33 49.017 2.413 1.065 0.588 0.906 0.562 CB 1.764 41 residues pruned to eliminate duplicates Z: 32 51.227 2.392 1.025 0.643 0.968 0.645 CB 1.718 32 residues pruned to eliminate duplicates Z: 35 46.416 2.317 1.029 0.621 0.912 0.588 CB 1.657 35 residues pruned to eliminate duplicates Z: 32 48.871 2.390 1.059 0.647 0.903 0.710 CB 1.722 32 residues pruned to eliminate duplicates Z: 32 48.923 2.382 1.012 0.656 0.935 0.613 CB 1.695 32 residues pruned to eliminate duplicates Z: 35 44.825 2.324 1.099 0.581 0.882 0.647 CB 1.653 35 residues pruned to eliminate duplicates Z: 31 49.106 2.419 1.066 0.630 0.933 0.667 CB 1.700 31 residues pruned to eliminate duplicates Z: 64 82.096 2.559 0.764 0.680 0.984 0.762 CB 1.973 64 residues pruned to eliminate duplicates Z: 65 74.705 2.542 0.697 0.676 0.953 0.750 CB 1.932 65 residues pruned to eliminate duplicates Z: 84 75.438 2.446 0.753 0.591 0.928 0.651 CB 1.907 84 residues pruned to eliminate duplicates Z: 85 69.001 2.421 0.604 0.585 0.952 0.702 CB 1.877 85 residues pruned to eliminate duplicates Z: 89 73.301 2.387 0.692 0.593 0.955 0.682 CB 1.855 89 residues pruned to eliminate duplicates Z: 62 76.931 2.502 0.858 0.636 0.934 0.705 CB 1.996 62 residues pruned to eliminate duplicates Z: 65 79.884 2.524 0.790 0.665 0.984 0.828 CB 1.927 65 residues pruned to eliminate duplicates Z: 65 80.723 2.518 0.802 0.668 0.984 0.734 CB 1.934 65 residues pruned to eliminate duplicates Z: 80 74.933 2.409 0.821 0.607 0.937 0.633 CB 1.854 80 residues pruned to eliminate duplicates Z: 59 77.369 2.533 0.805 0.669 0.966 0.776 CB 1.969 59 residues pruned to eliminate duplicates Z: 57 87.883 2.587 0.840 0.715 0.982 0.786 CA 2.067 57 residues pruned to eliminate duplicates Z: 83 80.988 2.448 0.868 0.613 0.939 0.671 CB 1.871 83 residues pruned to eliminate duplicates Z: 80 73.016 2.403 0.882 0.597 0.911 0.671 CB 1.816 80 residues pruned to eliminate duplicates Z: 57 83.226 2.590 0.815 0.693 0.964 0.786 CB 2.056 57 residues pruned to eliminate duplicates Z: 79 77.406 2.428 0.816 0.601 0.949 0.654 CB 1.903 79 residues pruned to eliminate duplicates Z: 75 67.790 2.395 0.791 0.579 0.919 0.649 CB 1.853 75 residues pruned to eliminate duplicates Z: 59 80.856 2.558 0.817 0.691 0.948 0.776 CA 2.023 59 residues pruned to eliminate duplicates Z: 110 86.509 2.489 0.763 0.590 0.917 0.642 CB 1.888 110 residues pruned to eliminate duplicates Z: 86 81.340 2.412 0.867 0.607 0.941 0.682 CB 1.879 86 residues pruned to eliminate duplicates Z: 79 72.331 2.422 0.804 0.600 0.936 0.679 CB 1.821 79 residues pruned to eliminate duplicates Z: 80 74.236 2.397 0.821 0.579 0.924 0.570 CB 1.918 80 residues pruned to eliminate duplicates Z: 48 38.240 2.312 0.621 0.479 0.851 0.596 CB 1.786 48 residues pruned to eliminate duplicates Z: 77 84.292 2.467 0.974 0.606 0.934 0.605 CB 1.921 77 residues pruned to eliminate duplicates Z: 79 74.909 2.403 0.797 0.618 0.936 0.615 CB 1.878 79 residues pruned to eliminate duplicates Z: 84 77.531 2.458 0.812 0.602 0.928 0.699 CB 1.869 84 residues pruned to eliminate duplicates Z: 78 75.938 2.452 0.757 0.612 0.948 0.649 CB 1.906 78 residues pruned to eliminate duplicates Z: 101 94.075 2.511 0.787 0.637 0.970 0.720 CB 1.901 101 residues pruned to eliminate duplicates Z: 71 88.749 2.523 0.920 0.649 0.957 0.671 CB 1.992 71 residues pruned to eliminate duplicates Z: 79 74.589 2.422 0.778 0.600 0.949 0.679 CB 1.881 79 residues pruned to eliminate duplicates Z: 79 78.703 2.453 0.813 0.607 0.962 0.705 CB 1.883 79 residues pruned to eliminate duplicates Z: 77 73.228 2.425 0.735 0.602 0.947 0.658 CB 1.913 77 residues pruned to eliminate duplicates Z: 76 70.402 2.421 0.730 0.596 0.933 0.613 CB 1.898 76 residues pruned to eliminate duplicates Z: 97 87.041 2.532 0.761 0.611 0.917 0.719 CB 1.957 97 residues pruned to eliminate duplicates Z: 37 47.203 2.607 0.553 0.602 0.944 0.750 CB 1.866 37 residues pruned to eliminate duplicates Z: 75 64.199 2.395 0.783 0.549 0.919 0.635 CB 1.813 75 residues pruned to eliminate duplicates Z: 103 63.713 2.441 0.695 0.481 0.902 0.706 CB 1.723 103 residues pruned to eliminate duplicates Z: 39 48.894 2.561 0.674 0.603 0.921 0.684 CB 1.821 39 residues pruned to eliminate duplicates Z: 36 54.488 2.636 0.731 0.610 0.943 0.686 CB 1.929 36 residues pruned to eliminate duplicates Z: 36 53.221 2.636 0.669 0.626 0.943 0.629 CB 1.925 36 residues pruned to eliminate duplicates Z: 35 54.816 2.613 0.719 0.670 0.941 0.735 CB 1.901 35 residues pruned to eliminate duplicates Z: 36 51.322 2.638 0.678 0.608 0.914 0.714 CB 1.935 36 residues pruned to eliminate duplicates Z: 34 61.822 2.662 0.801 0.694 0.970 0.727 CB 1.938 34 residues pruned to eliminate duplicates Z: 44 56.505 2.600 0.740 0.593 0.930 0.721 CB 1.873 44 residues pruned to eliminate duplicates Z: 102 96.558 2.564 0.803 0.625 0.950 0.713 CB 1.943 102 residues pruned to eliminate duplicates Z: 49 48.974 2.476 0.709 0.561 0.917 0.708 CB 1.718 49 residues pruned to eliminate duplicates Z: 34 52.863 2.681 0.703 0.654 0.909 0.788 CB 1.921 34 residues pruned to eliminate duplicates Z: 36 52.046 2.645 0.675 0.627 0.914 0.800 CB 1.927 36 residues pruned to eliminate duplicates Z: 57 46.751 2.561 0.629 0.525 0.839 0.643 CB 1.741 57 residues pruned to eliminate duplicates Z: 40 48.675 2.493 0.785 0.619 0.897 0.718 CB 1.744 40 residues pruned to eliminate duplicates Z: 34 50.847 2.680 0.641 0.656 0.909 0.727 CB 1.915 34 residues pruned to eliminate duplicates Z: 115 91.006 2.520 0.775 0.594 0.939 0.684 CB 1.856 115 residues pruned to eliminate duplicates Z: 119 88.445 2.509 0.746 0.588 0.924 0.619 CB 1.850 119 residues pruned to eliminate duplicates Z: 34 60.174 2.655 0.807 0.703 0.939 0.788 CB 1.932 34 residues pruned to eliminate duplicates Z: 34 60.733 2.714 0.801 0.655 0.939 0.788 CB 1.993 34 residues pruned to eliminate duplicates Z: 99 82.377 2.485 0.741 0.614 0.908 0.704 CB 1.903 99 residues pruned to eliminate duplicates Z: 32 67.469 2.720 0.952 0.698 0.935 0.742 CB 2.036 32 residues pruned to eliminate duplicates Z: 39 52.670 2.553 0.764 0.595 0.921 0.711 CB 1.881 39 residues pruned to eliminate duplicates Z: 41 48.021 2.498 0.674 0.588 0.950 0.625 CB 1.756 41 residues pruned to eliminate duplicates Z: 106 92.181 2.531 0.818 0.624 0.924 0.676 CB 1.883 106 residues pruned to eliminate duplicates Z: 41 48.602 2.542 0.680 0.578 0.925 0.575 CB 1.805 41 residues pruned to eliminate duplicates Z: 37 54.581 2.609 0.750 0.630 0.917 0.722 CB 1.924 37 residues pruned to eliminate duplicates Z: 114 88.425 2.480 0.756 0.609 0.929 0.690 CB 1.855 114 residues pruned to eliminate duplicates Z: 32 55.981 2.660 0.775 0.672 0.935 0.806 CB 1.942 32 residues pruned to eliminate duplicates Z: 33 59.139 2.672 0.741 0.664 0.969 0.750 CB 1.993 33 residues pruned to eliminate duplicates Z: 42 55.795 2.581 0.871 0.608 0.927 0.634 CB 1.757 42 residues pruned to eliminate duplicates Z: 22 17.984 2.383 0.563 0.392 0.857 0.524 CB 1.378 22 residues pruned to eliminate duplicates Z: 48 24.003 2.286 0.536 0.333 0.830 0.404 CB 1.442 48 residues pruned to eliminate duplicates Z: 55 46.215 2.482 0.590 0.496 0.926 0.593 CB 1.728 55 residues pruned to eliminate duplicates Z: 97 85.354 2.527 0.664 0.621 0.958 0.729 CB 1.928 63 residues pruned to eliminate duplicates Z: 6 2.578 1.367 0.282 0.470 0.800 0.800 CB 0.848 6 residues pruned to eliminate duplicates Z: 59 71.843 2.533 0.706 0.654 0.948 0.690 CB 1.993 59 residues pruned to eliminate duplicates Z: 77 74.451 2.426 0.804 0.585 0.934 0.684 CB 1.925 77 residues pruned to eliminate duplicates Z: 124 90.843 2.481 0.760 0.598 0.935 0.691 CB 1.828 124 residues pruned to eliminate duplicates Z: 106 82.468 2.477 0.731 0.590 0.914 0.676 CB 1.883 106 residues pruned to eliminate duplicates Z: 64 84.535 2.561 0.779 0.689 0.984 0.810 CB 1.997 64 residues pruned to eliminate duplicates Z: 80 73.252 2.416 0.748 0.593 0.937 0.696 CB 1.907 80 residues pruned to eliminate duplicates Z: 96 89.275 2.574 0.725 0.642 0.926 0.695 CB 1.950 97 residues pruned to eliminate duplicates Z: 28 54.254 2.535 0.540 0.797 0.963 0.704 CA 2.142 28 residues pruned to eliminate duplicates Z: 58 79.440 2.578 0.735 0.700 0.965 0.789 CB 2.033 58 residues pruned to eliminate duplicates Z: 78 61.202 2.392 0.617 0.552 0.935 0.636 CB 1.833 78 residues pruned to eliminate duplicates Z: 79 74.099 2.417 0.749 0.599 0.962 0.641 CB 1.877 79 residues pruned to eliminate duplicates Z: 81 67.107 2.404 0.695 0.562 0.913 0.637 CB 1.900 81 residues pruned to eliminate duplicates Z: 150 85.882 2.464 0.652 0.543 0.919 0.698 CB 1.802 150 residues pruned to eliminate duplicates Z: 78 70.215 2.424 0.733 0.592 0.922 0.675 CB 1.891 78 residues pruned to eliminate duplicates Z: 58 75.742 2.550 0.673 0.685 0.982 0.807 CB 2.020 58 residues pruned to eliminate duplicates Z: 86 78.043 2.416 0.779 0.614 0.941 0.682 CB 1.879 86 residues pruned to eliminate duplicates Z: 59 81.646 2.564 0.812 0.694 0.948 0.776 CB 2.037 59 residues pruned to eliminate duplicates Z: 76 72.785 2.460 0.790 0.598 0.907 0.680 CB 1.917 76 residues pruned to eliminate duplicates Z: 81 62.842 2.412 0.714 0.587 0.900 0.700 CB 1.737 81 residues pruned to eliminate duplicates Z: 37 64.691 2.617 0.722 0.707 0.944 0.750 CA 2.098 37 residues pruned to eliminate duplicates Z: 57 84.964 2.594 0.757 0.715 0.982 0.804 CA 2.087 57 residues pruned to eliminate duplicates Z: 79 73.961 2.421 0.805 0.593 0.923 0.667 CB 1.899 79 residues pruned to eliminate duplicates Z: 57 78.070 2.580 0.664 0.714 0.982 0.857 CA 2.037 57 residues pruned to eliminate duplicates Z: 80 70.432 2.402 0.749 0.585 0.924 0.658 CB 1.881 80 residues pruned to eliminate duplicates Z: 64 83.717 2.545 0.779 0.702 0.984 0.810 CB 1.969 64 residues pruned to eliminate duplicates Z: 63 86.566 2.562 0.814 0.691 0.984 0.790 CB 2.019 63 residues pruned to eliminate duplicates Z: 71 77.340 2.526 0.805 0.627 0.900 0.700 CB 1.999 71 residues pruned to eliminate duplicates Z: 62 79.137 2.554 0.797 0.656 0.967 0.672 CB 1.975 62 residues pruned to eliminate duplicates Z: 78 74.097 2.439 0.793 0.610 0.935 0.701 CB 1.861 78 residues pruned to eliminate duplicates Z: 63 82.073 2.532 0.849 0.654 0.968 0.758 CB 1.994 63 residues pruned to eliminate duplicates Z: 60 81.183 2.544 0.896 0.674 0.949 0.712 CB 1.966 60 residues pruned to eliminate duplicates Z: 86 84.068 2.440 0.891 0.613 0.941 0.682 CB 1.887 86 residues pruned to eliminate duplicates Z: 38 69.236 2.563 0.873 0.724 0.946 0.757 CA 2.048 38 residues pruned to eliminate duplicates Z: 77 87.913 2.507 0.862 0.626 0.974 0.737 CB 1.970 77 residues pruned to eliminate duplicates Z: 57 82.472 2.591 0.819 0.698 0.964 0.750 CB 2.023 57 residues pruned to eliminate duplicates Z: 59 82.335 2.554 0.854 0.678 0.966 0.810 CA 2.007 59 residues pruned to eliminate duplicates Z: 56 82.844 2.545 0.920 0.681 0.964 0.745 CB 2.009 56 residues pruned to eliminate duplicates Z: 47 36.738 2.304 0.727 0.455 0.870 0.565 CB 1.640 47 residues pruned to eliminate duplicates Z: 77 73.456 2.453 0.803 0.617 0.908 0.724 CB 1.879 77 residues pruned to eliminate duplicates Z: 79 59.544 2.336 0.664 0.581 0.897 0.641 CB 1.788 79 residues pruned to eliminate duplicates Z: 96 53.025 2.399 0.798 0.460 0.832 0.537 CB 1.581 96 residues pruned to eliminate duplicates Z: 6 3.645 1.568 0.529 0.385 0.600 0.600 CB 1.282 274 residues left after pruning, divided into chains as follows: A: 9 B: 43 C: 197 D: 25 CC for partial structure against native data = 33.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.611, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.845, Connect. = 0.823 for dens.mod. cycle 3 = 0.300, Contrast = 0.854, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 0.870, Connect. = 0.829 for dens.mod. cycle 5 = 0.300, Contrast = 0.873, Connect. = 0.831 for dens.mod. cycle 6 = 0.300, Contrast = 0.880, Connect. = 0.833 for dens.mod. cycle 7 = 0.300, Contrast = 0.881, Connect. = 0.834 for dens.mod. cycle 8 = 0.300, Contrast = 0.884, Connect. = 0.835 for dens.mod. cycle 9 = 0.300, Contrast = 0.884, Connect. = 0.835 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 0.750 0.756 0.774 0.767 0.734 0.663 0.575 0.498 0.434 0.403 0.894 0.896 0.892 0.869 0.825 0.737 0.634 0.543 0.472 0.441 N 5712 5749 5704 5846 5741 5646 5886 5761 5982 4904 Estimated mean FOM = 0.638 Pseudo-free CC = 67.09 % Best trace (cycle 1 with CC 36.57%) was saved as ./2gvk-1.6-parrot-hancs/2gvk-1.6-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 2.4 - Setup, data input and phasing 22.1 - FFTs and peak-searches 22.0 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1125.3 - Tripeptide search 8307.5 - Chain tracing 0.0 - NCS analysis 50.9 - B-value refinement for trace 0.5 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:02:40 Total time: 9531.59 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 159.6 Used memory is bytes: 28792288